Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_dmso_NMR.com Output=isavuconazole_2113413_PBE1PBE_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-2505.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= 2507. 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 -------------------------------------------------------------- # PBE1PBE/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solvent=dmso) -------------------------------------------------------------- 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=21,74=-13/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 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_PBE1PBE_dmso_NMR -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.20056 5.35762 7.72262 F -0.34927 7.41836 1.46788 F 2.9512 10.14938 4.81436 O 2.72857 5.92582 5.04772 H 1.78402 5.73245 4.9795 N 5.15869 6.08778 1.63326 N 4.90617 8.14978 2.52632 N 4.74548 7.19908 3.47196 N 1.88207 7.72818 8.74623 N -0.10427 9.14584 15.94313 C 5.1524 7.43312 1.44558 C 4.89438 5.97983 2.92217 C 4.41308 7.54907 4.82908 C 2.91296 7.31726 5.13486 C 2.01369 8.09461 4.12245 C 1.19354 7.3912 3.23508 C 0.4342 8.10591 2.32136 C 0.41814 9.50138 2.30488 C 1.25697 10.20012 3.15882 C 2.04447 9.4864 4.02304 C 2.56118 7.84254 6.4707 C 2.20531 7.12209 7.59321 C 1.76999 5.50504 9.34034 C 1.64315 6.85189 9.72552 C 1.27101 7.32121 11.06853 C 1.0711 6.42769 12.12876 C 0.71733 6.89278 13.38514 C 0.5592 8.26842 13.59647 C 0.75881 9.1713 12.54312 C 1.11184 8.69586 11.29164 C 0.19336 8.75227 14.89105 H 5.34088 7.89964 0.48793 H 4.80329 5.06738 3.49333 H 1.16786 6.30845 3.1978 H -0.29679 9.99627 1.6469 H 2.57491 8.92061 6.59564 H 1.62032 4.62195 9.94714 H 1.193 5.35951 11.98704 H 0.56428 6.19695 14.20252 H 0.63601 10.23572 12.71057 H 1.26763 9.3858 10.47004 H 4.66699 8.59726 4.9712 H 4.99732 6.93219 5.51611 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200556 5.357616 7.722624 2 9 0 -0.349273 7.418364 1.467876 3 9 0 2.951195 10.149377 4.814360 4 8 0 2.728573 5.925816 5.047721 5 1 0 1.784021 5.732447 4.979503 6 7 0 5.158694 6.087780 1.633258 7 7 0 4.906173 8.149782 2.526321 8 7 0 4.745483 7.199081 3.471960 9 7 0 1.882066 7.728177 8.746225 10 7 0 -0.104265 9.145839 15.943134 11 6 0 5.152404 7.433117 1.445584 12 6 0 4.894378 5.979830 2.922173 13 6 0 4.413077 7.549072 4.829080 14 6 0 2.912960 7.317261 5.134859 15 6 0 2.013692 8.094612 4.122447 16 6 0 1.193535 7.391199 3.235084 17 6 0 0.434196 8.105915 2.321362 18 6 0 0.418135 9.501380 2.304883 19 6 0 1.256969 10.200115 3.158822 20 6 0 2.044466 9.486402 4.023042 21 6 0 2.561179 7.842536 6.470702 22 6 0 2.205307 7.122093 7.593210 23 6 0 1.769987 5.505041 9.340340 24 6 0 1.643153 6.851893 9.725520 25 6 0 1.271008 7.321207 11.068526 26 6 0 1.071099 6.427688 12.128760 27 6 0 0.717326 6.892784 13.385144 28 6 0 0.559203 8.268424 13.596466 29 6 0 0.758812 9.171297 12.543115 30 6 0 1.111840 8.695863 11.291643 31 6 0 0.193364 8.752271 14.891045 32 1 0 5.340877 7.899642 0.487926 33 1 0 4.803289 5.067383 3.493333 34 1 0 1.167856 6.308450 3.197796 35 1 0 -0.296793 9.996267 1.646900 36 1 0 2.574914 8.920615 6.595638 37 1 0 1.620319 4.621948 9.947138 38 1 0 1.193002 5.359508 11.987039 39 1 0 0.564280 6.196945 14.202524 40 1 0 0.636008 10.235716 12.710570 41 1 0 1.267632 9.385800 10.470040 42 1 0 4.666987 8.597255 4.971202 43 1 0 4.997318 6.932189 5.516105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061882 0.000000 3 F 5.655301 5.436035 0.000000 4 O 2.785096 4.951376 4.235857 0.000000 5 H 2.799770 4.441259 4.571525 0.966553 0.000000 6 N 6.809119 5.668819 5.611509 4.194077 4.765715 7 N 6.489847 5.410637 3.613231 4.005674 4.648596 8 N 5.285432 5.479140 3.704828 2.858698 3.632349 9 N 2.601683 7.619004 4.739706 4.200477 4.263889 10 N 9.340215 14.580031 11.584150 11.709122 11.636927 11 C 7.240327 5.501742 4.855105 4.595901 5.169803 12 C 5.539689 5.628520 4.974078 3.035059 3.737396 13 C 4.250921 5.830502 2.983103 2.349536 3.199170 14 C 3.323290 4.909089 2.850450 1.406311 1.951992 15 C 4.526294 3.617687 2.362142 2.463912 2.523315 16 C 5.028674 2.346064 3.631945 2.790939 2.478534 17 C 6.312433 1.347215 4.089751 4.177323 3.810655 18 C 7.049803 2.372436 3.624054 5.064182 4.819138 19 C 6.720747 3.630076 2.369342 4.899305 4.853115 20 C 5.546003 4.066404 1.374001 3.767724 3.882632 21 C 2.805741 5.803354 2.866548 2.393055 2.698171 22 C 1.769223 6.643295 4.176458 2.860839 2.989994 23 C 1.680514 8.374232 6.591631 4.418429 4.366785 24 C 2.560304 8.513480 6.058372 4.890558 4.878287 25 C 3.989337 9.736900 7.066553 6.349937 6.313758 26 C 4.672768 10.800618 8.419393 7.289733 7.218275 27 C 6.051516 11.976441 9.436838 8.630919 8.552135 28 C 6.757874 12.192236 9.294353 9.125515 9.065507 29 C 6.313471 11.267721 8.093012 8.402026 8.371677 30 C 5.006705 10.013653 6.888478 7.019512 7.005482 31 C 8.181611 13.500194 10.540262 10.550221 10.482757 32 H 8.286397 5.793940 5.430462 5.613542 6.125539 33 H 4.974470 6.014855 5.567946 2.730838 3.430305 34 H 4.737576 2.554645 4.532802 2.450402 1.971273 35 H 8.041658 2.584645 4.539347 6.106308 5.797947 36 H 3.755689 6.091106 2.196450 3.374682 3.660850 37 H 2.413782 9.143146 7.659577 5.189661 5.092878 38 H 4.381827 10.829141 8.802353 7.129714 7.042297 39 H 6.735798 12.825666 10.462156 9.411062 9.314915 40 H 7.150054 11.632129 8.229075 9.037329 9.020353 41 H 4.964364 9.355434 5.950139 6.596013 6.615107 42 H 4.914150 6.231047 2.318971 3.301498 4.064319 43 H 3.894854 6.723880 3.876772 2.525742 3.471685 6 7 8 9 10 6 N 0.000000 7 N 2.261234 0.000000 8 N 2.187820 1.350514 0.000000 9 N 8.001343 6.928938 6.024697 0.000000 10 N 15.550660 14.356444 13.521838 7.599393 0.000000 11 C 1.358379 1.319936 2.080038 8.005094 15.515958 12 C 1.320158 2.205795 1.345737 6.786039 14.302289 13 C 3.592297 2.430369 1.440403 4.667132 12.102820 14 C 4.337759 3.386807 2.477366 3.778036 11.369527 15 C 4.484916 3.304105 2.947506 4.640143 12.054852 16 C 4.470708 3.855058 3.565018 5.564198 12.894091 17 C 5.183362 4.476886 4.553396 6.596808 13.672017 18 C 5.880191 4.692370 5.038709 6.839461 13.652883 19 C 5.870443 4.233274 4.612374 6.141685 12.899732 20 C 5.192313 3.495153 3.582042 5.042439 12.116997 21 C 5.764297 4.599080 3.765325 2.377452 9.926236 22 C 6.731517 5.833025 4.841810 1.342113 8.896679 23 C 8.439315 7.953689 6.794206 2.303881 7.769499 24 C 8.855936 8.010011 6.989421 1.335654 6.853786 25 C 10.279092 9.320420 8.354323 2.435590 5.383536 26 C 11.268520 10.482377 9.435906 3.713554 4.829003 27 C 12.588908 11.706431 10.704722 4.855314 3.506363 28 C 13.001110 11.893626 11.007909 5.056350 2.591698 29 C 12.161086 10.889456 10.102922 4.214341 3.507945 30 C 10.791827 9.566924 8.751638 2.829985 4.828846 31 C 14.405656 13.246130 12.390710 6.454401 1.162054 32 H 2.151237 2.099188 3.122457 8.955014 16.433686 33 H 2.151140 3.232164 2.132589 6.573146 13.989833 34 H 4.292233 4.220947 3.696999 5.771550 13.119173 35 H 6.711095 5.590505 6.048111 7.764797 14.322800 36 H 6.271052 4.752714 4.175214 2.554794 9.726480 37 H 9.153653 8.849349 7.637813 3.340563 7.706604 38 H 11.111160 10.539376 9.408014 4.072871 5.627601 39 H 13.383087 12.609493 11.559920 5.818284 3.488933 40 H 12.663605 11.238521 10.557502 4.853498 3.490746 41 H 10.203236 8.824364 8.114820 2.469166 5.647516 42 H 4.204891 2.496975 2.051531 4.770941 11.977023 43 H 3.976879 3.229497 2.076820 4.557638 11.817332 11 12 13 14 15 11 C 0.000000 12 C 2.087806 0.000000 13 C 3.465270 2.516042 0.000000 14 C 4.317323 3.257410 1.548415 0.000000 15 C 4.177880 3.769789 2.560077 1.561389 0.000000 16 C 4.344734 3.973174 3.595997 2.563403 1.398163 17 C 4.845733 4.977392 4.736055 3.831711 2.395588 18 C 5.237309 5.728797 5.112987 4.359277 2.797917 19 C 5.076010 5.576518 4.447337 3.867541 2.436051 20 C 4.529740 4.650802 3.164374 2.587584 1.395675 21 C 5.668675 4.637408 2.492102 1.477884 2.424373 22 C 6.824619 5.509488 3.563281 2.565610 3.609530 23 C 8.802579 7.154028 5.613863 4.719809 5.830238 24 C 9.011659 7.590553 5.668656 4.785723 5.751180 25 C 10.376838 9.016162 6.989650 6.156657 7.028353 26 C 11.480339 9.978942 8.106272 7.286868 8.232142 27 C 12.748136 11.302876 9.343207 8.547993 9.429873 28 C 13.016880 11.746146 9.604003 8.834233 9.586594 29 C 12.061514 10.947643 8.688590 7.934738 8.581470 30 C 10.717535 9.577706 7.346973 6.561293 7.250670 31 C 14.391409 13.154462 10.977104 10.229302 10.941152 32 H 1.081793 3.132187 4.453014 5.275219 4.931320 33 H 3.148310 1.080315 2.845218 3.365992 4.164343 34 H 4.495747 3.751123 3.838188 2.795586 2.181924 35 H 6.025281 6.686280 6.188530 5.444763 3.883679 36 H 5.948038 5.246187 2.894944 2.195198 2.667194 37 H 9.625732 7.868509 6.523961 5.665127 6.792729 38 H 11.449847 9.811054 8.148586 7.330991 8.366967 39 H 13.613175 12.084834 10.222668 9.433661 10.359049 40 H 12.456015 11.491693 9.143423 8.431684 8.957578 41 H 10.017247 9.040145 6.714747 5.954000 6.520407 42 H 3.744440 3.331837 1.087822 2.177563 2.830726 43 H 4.104159 2.765152 1.092651 2.153643 3.492210 16 17 18 19 20 16 C 0.000000 17 C 1.386471 0.000000 18 C 2.432978 1.395655 0.000000 19 C 2.810667 2.400827 1.386032 0.000000 20 C 2.394752 2.719270 2.365850 1.369823 0.000000 21 C 3.541663 4.670166 4.969753 4.269390 2.993381 22 C 4.482116 5.647754 6.068063 5.480635 4.285082 23 C 6.415921 7.603613 8.203407 7.779336 6.648326 24 C 6.528305 7.606294 7.974102 7.381142 6.294438 25 C 7.834138 8.822069 9.070942 8.417347 7.411150 26 C 8.946553 9.970313 10.314189 9.732705 8.718133 27 C 10.173441 11.133693 11.387119 10.761381 9.804953 28 C 10.417780 11.276968 11.359574 10.637797 9.764216 29 C 9.486684 10.282249 10.249215 9.453654 8.622287 30 C 8.161922 9.015164 9.049417 8.272038 7.370706 31 C 11.777703 12.588594 12.610439 11.868975 11.048937 32 H 5.000584 5.242094 5.486373 5.394828 5.087355 33 H 4.300830 5.449327 6.348411 6.247657 5.236356 34 H 1.083695 2.130088 3.399144 3.892880 3.398361 35 H 3.395554 2.136042 1.090402 2.177530 3.374538 36 H 3.942162 4.849314 4.837309 3.896897 2.686957 37 H 7.273415 8.467430 9.146484 8.793703 7.677091 38 H 8.984681 10.076897 10.559340 10.068415 9.010077 39 H 11.050201 12.034247 12.348867 11.767266 10.799691 40 H 9.908933 10.607187 10.433841 9.571977 8.832801 41 H 7.505232 8.290577 8.210042 7.356435 6.494411 42 H 4.066146 5.017927 5.097003 4.181161 2.926979 43 H 4.458981 5.692635 6.154803 5.497848 4.180021 21 22 23 24 25 21 C 0.000000 22 C 1.380474 0.000000 23 C 3.784797 2.420088 0.000000 24 C 3.523916 2.221660 1.406578 0.000000 25 C 4.803781 3.604217 2.556182 1.470514 0.000000 26 C 6.019614 4.726504 3.019107 2.506543 1.400870 27 C 7.218818 5.984411 4.403903 3.775139 2.420089 28 C 7.413892 6.329519 5.216981 4.262127 2.791839 29 C 6.472120 5.549157 4.972090 3.755068 2.420659 30 C 5.105901 4.165433 3.797642 2.476946 1.401711 31 C 8.794108 7.743629 6.621221 5.691746 4.221482 32 H 6.597241 7.805219 9.841270 10.005203 11.351102 33 H 4.646855 5.270705 6.601512 7.211871 8.656805 34 H 3.873846 4.588898 6.224056 6.567528 7.936291 35 H 6.006299 7.062576 9.145037 8.883388 9.918719 36 H 1.085381 2.089603 4.455047 3.865741 4.925952 37 H 4.831461 3.483377 1.081877 2.241047 2.943727 38 H 6.202202 4.841198 2.712767 2.746692 2.167490 39 H 8.153321 6.872547 5.057004 4.651504 3.403729 40 H 6.954822 6.192311 5.918078 4.623324 3.404981 41 H 4.477682 3.778856 4.072944 2.667585 2.149591 42 H 2.693052 3.887274 6.086359 5.898593 7.094951 43 H 2.770336 3.485076 5.203575 5.382940 6.698216 26 27 28 29 30 26 C 0.000000 27 C 1.385630 0.000000 28 C 2.409255 1.400730 0.000000 29 C 2.792240 2.429476 1.401632 0.000000 30 C 2.418066 2.790964 2.408386 1.384503 0.000000 31 C 3.715417 2.449483 1.429644 2.451140 3.715168 32 H 12.486259 13.737875 13.958303 12.959167 11.629231 33 H 9.505276 10.857030 11.416314 10.728395 9.359824 34 H 8.932284 10.214034 10.599259 9.782546 8.438794 35 H 11.156849 12.183859 12.104144 10.978268 9.833431 36 H 6.252326 7.325307 7.314372 6.223628 4.923775 37 H 2.884755 4.218054 5.266911 5.308283 4.320073 38 H 1.084414 2.128826 3.384339 3.876529 3.409021 39 H 2.147232 1.084309 2.158323 3.411488 3.875260 40 H 3.876711 3.411284 2.158923 1.084486 2.147305 41 H 3.397117 3.875022 3.394840 2.145355 1.084120 42 H 8.298679 9.449839 9.559142 8.540329 7.252363 43 H 7.706940 8.957771 9.315290 8.506316 7.180830 31 32 33 34 35 31 C 0.000000 32 H 15.319063 0.000000 33 H 12.835016 4.164512 0.000000 34 H 11.985573 5.223925 3.852786 0.000000 35 H 13.311467 6.125551 7.328987 4.260337 0.000000 36 H 8.632143 6.782115 5.425620 4.510937 5.821833 37 H 6.598332 10.680006 7.209806 6.971559 10.072367 38 H 4.576392 12.485461 9.233772 8.840357 11.429676 39 H 2.672327 14.622081 11.572894 11.021832 13.146102 40 H 2.674138 13.303611 11.359373 10.305297 11.105505 41 H 4.593549 10.883133 8.934430 7.897188 8.981531 42 H 10.883043 4.586999 3.829187 4.541752 6.135742 43 H 10.690190 5.131918 2.758035 4.519777 7.237882 36 37 38 39 40 36 H 0.000000 37 H 5.533746 0.000000 38 H 6.607448 2.210835 0.000000 39 H 8.326208 4.658771 2.450503 0.000000 40 H 6.548377 6.334021 4.960962 4.306129 0.000000 41 H 4.115383 4.805424 4.303241 4.959328 2.478161 42 H 2.668356 7.060113 8.471927 10.383208 8.878692 43 H 3.314705 6.031201 7.669363 9.779892 9.038509 41 42 43 41 H 0.000000 42 H 6.512652 0.000000 43 H 6.668751 1.782830 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): 0.3167688 0.0585068 0.0553834 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 2805.6497135369 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3485 232. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.01019 SCF Done: E(RPBE1PBE) = -1753.10334361 A.U. after 18 cycles NFock= 18 Conv=0.64D-08 -V/T= 2.0070 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 smallest alpha delta epsilon is 0.37960192D-01 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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= 1.45D+03 1.29D+01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.48D-12 3.33D-08 XBig12= 3.29D+01 4.69D+00. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 8.67D-01 3.33D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 1.34D-02 6.23D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 1.95D-04 5.69D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 1.32D-06 5.13D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 1.19D-08 4.32D-05. 3 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 8.87D-11 2.00D-06. 1 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 4.48D-13 1.46D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 25 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 192.5832 Anisotropy = 375.7643 XX= 410.8326 YX= -32.8167 ZX= 116.6782 XY= 18.3037 YY= 78.3316 ZY= -65.5694 XZ= 93.6711 YZ= -17.0127 ZZ= 88.5853 Eigenvalues: 28.5480 106.1088 443.0927 2 F Isotropic = 298.2099 Anisotropy = 69.0191 XX= 335.4517 YX= 5.3352 ZX= -9.0071 XY= 7.7914 YY= 251.7524 ZY= 17.4334 XZ= -25.4615 YZ= 40.4081 ZZ= 307.4256 Eigenvalues: 237.7372 312.6698 344.2226 3 F Isotropic = 297.4313 Anisotropy = 108.2944 XX= 320.5714 YX= -26.9335 ZX= -30.0065 XY= 21.1202 YY= 269.9650 ZY= 23.9561 XZ= -63.7120 YZ= 66.3899 ZZ= 301.7577 Eigenvalues: 229.8705 292.7959 369.6276 4 O Isotropic = 270.3459 Anisotropy = 76.2390 XX= 312.9855 YX= 19.7674 ZX= 21.2837 XY= 0.8042 YY= 242.6116 ZY= -12.3067 XZ= 23.9890 YZ= -15.8687 ZZ= 255.4407 Eigenvalues: 228.0820 261.7839 321.1719 5 H Isotropic = 29.2957 Anisotropy = 14.9776 XX= 35.6650 YX= 7.7492 ZX= 2.4189 XY= 4.5757 YY= 27.3681 ZY= -1.3081 XZ= 3.8884 YZ= -1.3273 ZZ= 24.8541 Eigenvalues: 21.6787 26.9277 39.2808 6 N Isotropic = 11.3748 Anisotropy = 338.6822 XX= 224.0022 YX= 2.8307 ZX= 63.7984 XY= 5.2294 YY= -103.3614 ZY= 36.1092 XZ= 63.9345 YZ= 61.3673 ZZ= -86.5165 Eigenvalues: -148.5739 -54.4647 237.1629 7 N Isotropic = -28.8321 Anisotropy = 292.8249 XX= 151.8027 YX= -4.7759 ZX= 72.8987 XY= -9.5844 YY= -92.2673 ZY= 84.2389 XZ= 60.6948 YZ= 62.5490 ZZ= -146.0319 Eigenvalues: -207.1390 -45.7418 166.3844 8 N Isotropic = 54.5820 Anisotropy = 133.3729 XX= 135.0143 YX= 4.8463 ZX= 40.4647 XY= 2.7919 YY= 70.9774 ZY= -6.5958 XZ= 38.8085 YZ= -16.7040 ZZ= -42.2457 Eigenvalues: -51.9143 72.1630 143.4973 9 N Isotropic = -91.6613 Anisotropy = 474.8848 XX= 182.5239 YX= -0.0361 ZX= 161.6014 XY= -0.8183 YY= -70.7453 ZY= 26.4661 XZ= 159.3740 YZ= 48.0599 ZZ= -386.7626 Eigenvalues: -432.5022 -67.4103 224.9285 10 N Isotropic = -3.2301 Anisotropy = 369.3543 XX= -112.2254 YX= -32.3903 ZX= -88.2485 XY= -32.6298 YY= -74.5291 ZY= 109.5702 XZ= -88.2267 YZ= 109.6360 ZZ= 177.0643 Eigenvalues: -137.1287 -115.5676 243.0061 11 C Isotropic = 50.9981 Anisotropy = 109.3728 XX= 120.0041 YX= -6.5615 ZX= 21.0709 XY= -4.8138 YY= 27.1951 ZY= 35.2676 XZ= 21.8221 YZ= 39.9189 ZZ= 5.7952 Eigenvalues: -25.5086 54.5897 123.9133 12 C Isotropic = 55.3730 Anisotropy = 111.4043 XX= 125.4054 YX= 0.4219 ZX= 22.4513 XY= 0.3417 YY= -7.0769 ZY= 15.1065 XZ= 13.9870 YZ= 25.4285 ZZ= 47.7903 Eigenvalues: -13.9626 50.4389 129.6425 13 C Isotropic = 140.7123 Anisotropy = 30.9816 XX= 144.3240 YX= -0.3591 ZX= -15.4934 XY= 1.4477 YY= 128.2091 ZY= 6.3415 XZ= -11.1553 YZ= 7.8658 ZZ= 149.6038 Eigenvalues: 124.6791 136.0911 161.3667 14 C Isotropic = 107.2828 Anisotropy = 13.7079 XX= 105.1065 YX= -0.0037 ZX= 3.5485 XY= -8.4069 YY= 108.7272 ZY= 0.9262 XZ= 8.6750 YZ= 14.8066 ZZ= 108.0147 Eigenvalues: 95.1002 110.3268 116.4214 15 C Isotropic = 85.2253 Anisotropy = 109.7815 XX= 104.5119 YX= 31.5831 ZX= -55.3637 XY= 26.5467 YY= 59.6946 ZY= 22.8933 XZ= -60.9382 YZ= 2.4343 ZZ= 91.4694 Eigenvalues: 18.6191 78.6438 158.4130 16 C Isotropic = 93.0548 Anisotropy = 127.4881 XX= 139.6608 YX= -28.0988 ZX= -45.6153 XY= -7.7698 YY= 22.1870 ZY= -4.8207 XZ= -49.5491 YZ= -7.5229 ZZ= 117.3166 Eigenvalues: 17.4293 83.6883 178.0468 17 C Isotropic = 39.6050 Anisotropy = 76.9736 XX= 52.0202 YX= -25.5575 ZX= -42.5639 XY= -40.1100 YY= 24.7480 ZY= -41.3300 XZ= -44.5898 YZ= -29.2263 ZZ= 42.0467 Eigenvalues: -35.4186 63.3128 90.9207 18 C Isotropic = 74.9633 Anisotropy = 121.7847 XX= 85.2338 YX= 33.3693 ZX= -68.9720 XY= 26.4086 YY= 39.6398 ZY= 16.4882 XZ= -55.2066 YZ= 8.6603 ZZ= 100.0164 Eigenvalues: 3.4954 65.2414 156.1532 19 C Isotropic = -19.2165 Anisotropy = 237.0628 XX= -41.6027 YX= -7.5929 ZX= -162.1382 XY= 15.8620 YY= 3.4485 ZY= 4.6059 XZ= -175.8642 YZ= -0.3644 ZZ= -19.4954 Eigenvalues: -200.0095 3.5345 138.8253 20 C Isotropic = 42.1412 Anisotropy = 61.5309 XX= 60.4955 YX= -36.5235 ZX= -23.1719 XY= -38.6384 YY= 6.9288 ZY= -28.8494 XZ= -22.6310 YZ= -39.5427 ZZ= 58.9993 Eigenvalues: -31.0440 74.3059 83.1618 21 C Isotropic = 27.4077 Anisotropy = 178.2614 XX= 126.0237 YX= -1.5057 ZX= 55.5093 XY= -13.9891 YY= -52.1471 ZY= 10.6681 XZ= 49.8557 YZ= 6.7512 ZZ= 8.3466 Eigenvalues: -54.9835 -9.0420 146.2487 22 C Isotropic = 36.1622 Anisotropy = 95.1367 XX= 92.4000 YX= -0.8616 ZX= 25.3221 XY= 5.3180 YY= -2.8363 ZY= -18.9346 XZ= 22.7508 YZ= -6.4756 ZZ= 18.9228 Eigenvalues: -10.2987 19.1986 99.5866 23 C Isotropic = 51.0421 Anisotropy = 155.0795 XX= 145.1330 YX= -26.6780 ZX= 33.5872 XY= -7.4927 YY= -37.7422 ZY= 37.3125 XZ= 28.3069 YZ= 16.1103 ZZ= 45.7355 Eigenvalues: -48.9060 47.6037 154.4284 24 C Isotropic = 37.3308 Anisotropy = 108.4852 XX= 101.0305 YX= 4.8928 ZX= 31.4955 XY= -1.3836 YY= 19.0912 ZY= 12.4950 XZ= 32.1646 YZ= -15.0262 ZZ= -8.1292 Eigenvalues: -16.8111 19.1493 109.6543 25 C Isotropic = 65.1267 Anisotropy = 169.1932 XX= 164.8809 YX= 16.0719 ZX= 46.7924 XY= 15.0262 YY= 34.2951 ZY= -18.1743 XZ= 47.0821 YZ= -13.7711 ZZ= -3.7959 Eigenvalues: -22.6366 40.0945 177.9222 26 C Isotropic = 72.0262 Anisotropy = 169.1430 XX= 175.8113 YX= 17.5229 ZX= 29.8718 XY= 16.6112 YY= -17.5194 ZY= -1.6842 XZ= 32.4242 YZ= -3.3618 ZZ= 57.7866 Eigenvalues: -19.3928 50.6831 184.7882 27 C Isotropic = 65.3147 Anisotropy = 176.5584 XX= 172.4358 YX= 1.7339 ZX= 41.2399 XY= 4.8352 YY= 14.2231 ZY= 32.4615 XZ= 40.5016 YZ= 45.5287 ZZ= 9.2851 Eigenvalues: -31.2630 44.1867 183.0203 28 C Isotropic = 84.8517 Anisotropy = 135.5691 XX= 163.4101 YX= 13.7857 ZX= 42.3485 XY= 14.0907 YY= 74.7974 ZY= -25.5584 XZ= 42.4369 YZ= -26.4240 ZZ= 16.3475 Eigenvalues: -5.3190 84.6430 175.2311 29 C Isotropic = 64.9221 Anisotropy = 177.0007 XX= 172.8590 YX= 20.0252 ZX= 33.5836 XY= 16.4776 YY= -28.4837 ZY= -1.6879 XZ= 34.8520 YZ= -14.9866 ZZ= 50.3910 Eigenvalues: -31.8073 43.6510 182.9225 30 C Isotropic = 71.2022 Anisotropy = 173.1681 XX= 176.3563 YX= 5.6302 ZX= 38.9073 XY= 4.5684 YY= 12.8476 ZY= 34.3732 XZ= 38.3180 YZ= 36.4528 ZZ= 24.4027 Eigenvalues: -19.7125 46.6716 186.6476 31 C Isotropic = 81.0885 Anisotropy = 311.5860 XX= -9.1177 YX= -27.3708 ZX= -74.0994 XY= -27.4035 YY= 19.2920 ZY= 93.0592 XZ= -73.9673 YZ= 92.9869 ZZ= 233.0913 Eigenvalues: -30.0373 -15.5097 288.8125 32 H Isotropic = 23.9520 Anisotropy = 4.4959 XX= 22.0241 YX= -0.3724 ZX= -2.2631 XY= -0.2770 YY= 24.1280 ZY= 0.3462 XZ= -2.4161 YZ= 0.5697 ZZ= 25.7041 Eigenvalues: 20.8849 24.0219 26.9493 33 H Isotropic = 22.9706 Anisotropy = 7.5032 XX= 21.2344 YX= -3.0673 ZX= -2.5911 XY= -2.1958 YY= 24.8467 ZY= 2.6244 XZ= -2.4553 YZ= 1.3402 ZZ= 22.8307 Eigenvalues: 19.1536 21.7855 27.9727 34 H Isotropic = 25.4002 Anisotropy = 9.2186 XX= 26.3744 YX= -0.5550 ZX= 4.5483 XY= -0.0077 YY= 23.1803 ZY= -0.9882 XZ= 5.3711 YZ= -0.6621 ZZ= 26.6457 Eigenvalues: 21.4641 23.1905 31.5459 35 H Isotropic = 23.7519 Anisotropy = 4.9657 XX= 22.0767 YX= -1.1983 ZX= 1.7875 XY= 0.6156 YY= 26.9866 ZY= 0.6655 XZ= 1.5782 YZ= -1.4742 ZZ= 22.1924 Eigenvalues: 20.4499 23.7434 27.0624 36 H Isotropic = 22.4135 Anisotropy = 12.9168 XX= 17.4064 YX= -0.0206 ZX= -4.3453 XY= 0.0672 YY= 19.4916 ZY= -1.9033 XZ= -1.4997 YZ= 0.3194 ZZ= 30.3425 Eigenvalues: 16.7690 19.4467 31.0247 37 H Isotropic = 22.3229 Anisotropy = 9.4249 XX= 17.9560 YX= -1.2437 ZX= -1.9347 XY= -0.5582 YY= 21.1063 ZY= 1.5055 XZ= -2.5433 YZ= 0.7239 ZZ= 27.9063 Eigenvalues: 17.3591 21.0034 28.6061 38 H Isotropic = 23.2199 Anisotropy = 8.5411 XX= 18.1244 YX= -0.3541 ZX= -2.4339 XY= -0.2761 YY= 23.2090 ZY= 0.0639 XZ= -2.6021 YZ= -0.1815 ZZ= 28.3263 Eigenvalues: 17.5187 23.2270 28.9139 39 H Isotropic = 23.4505 Anisotropy = 6.2176 XX= 19.7890 YX= -1.0130 ZX= -1.4777 XY= -0.8483 YY= 26.0684 ZY= 1.5005 XZ= -1.4207 YZ= 2.1596 ZZ= 24.4940 Eigenvalues: 19.3522 23.4038 27.5955 40 H Isotropic = 23.4540 Anisotropy = 6.7116 XX= 19.7480 YX= 0.0803 ZX= -2.0316 XY= -0.0933 YY= 23.4072 ZY= -0.7294 XZ= -1.8295 YZ= -1.4671 ZZ= 27.2067 Eigenvalues: 19.2603 23.1733 27.9284 41 H Isotropic = 22.6877 Anisotropy = 8.6147 XX= 17.0246 YX= -1.2330 ZX= -3.0804 XY= -1.1794 YY= 24.9080 ZY= 2.5699 XZ= -2.4883 YZ= 1.5327 ZZ= 26.1306 Eigenvalues: 16.1961 23.4362 28.4309 42 H Isotropic = 26.1848 Anisotropy = 6.3069 XX= 25.0959 YX= 2.0753 ZX= -0.1697 XY= 1.0852 YY= 29.4061 ZY= 1.1806 XZ= -0.9349 YZ= 2.7337 ZZ= 24.0525 Eigenvalues: 22.8874 25.2777 30.3894 43 H Isotropic = 27.0127 Anisotropy = 5.4556 XX= 27.9377 YX= -2.1621 ZX= 1.6271 XY= -1.2284 YY= 24.1913 ZY= -0.8027 XZ= 1.4308 YZ= -1.6422 ZZ= 28.9091 Eigenvalues: 23.4648 26.9235 30.6498 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 -- -89.11956 -24.79422 -24.78965 -19.27116 -14.49956 Alpha occ. eigenvalues -- -14.44214 -14.43030 -14.41417 -14.39860 -10.35095 Alpha occ. eigenvalues -- -10.34106 -10.32151 -10.32098 -10.32019 -10.31269 Alpha occ. eigenvalues -- -10.30947 -10.30537 -10.29994 -10.29789 -10.29373 Alpha occ. eigenvalues -- -10.28535 -10.28532 -10.27588 -10.27367 -10.27290 Alpha occ. eigenvalues -- -10.26976 -10.26519 -10.25203 -10.24221 -10.21413 Alpha occ. eigenvalues -- -8.08681 -6.02348 -6.01979 -6.01812 -1.25256 Alpha occ. eigenvalues -- -1.24139 -1.12310 -1.10554 -1.03701 -0.94804 Alpha occ. eigenvalues -- -0.94332 -0.91730 -0.89654 -0.87925 -0.86979 Alpha occ. eigenvalues -- -0.86558 -0.83478 -0.80126 -0.80006 -0.77172 Alpha occ. eigenvalues -- -0.76145 -0.74541 -0.69584 -0.68507 -0.65801 Alpha occ. eigenvalues -- -0.65515 -0.63866 -0.62962 -0.62566 -0.61541 Alpha occ. eigenvalues -- -0.60194 -0.58819 -0.57120 -0.56732 -0.55109 Alpha occ. eigenvalues -- -0.54325 -0.53519 -0.52244 -0.51324 -0.51241 Alpha occ. eigenvalues -- -0.49741 -0.48815 -0.48144 -0.47692 -0.47417 Alpha occ. eigenvalues -- -0.47333 -0.46004 -0.45899 -0.45314 -0.44913 Alpha occ. eigenvalues -- -0.44202 -0.43884 -0.43416 -0.42927 -0.42685 Alpha occ. eigenvalues -- -0.42293 -0.40479 -0.40112 -0.38914 -0.38780 Alpha occ. eigenvalues -- -0.38626 -0.38110 -0.37208 -0.36107 -0.35660 Alpha occ. eigenvalues -- -0.35096 -0.33994 -0.33826 -0.32953 -0.32608 Alpha occ. eigenvalues -- -0.30939 -0.30031 -0.29202 -0.28389 -0.27164 Alpha occ. eigenvalues -- -0.26530 -0.24336 -0.19442 Alpha virt. eigenvalues -- -0.15646 -0.07454 -0.02458 -0.01463 0.00301 Alpha virt. eigenvalues -- 0.00810 0.01148 0.01798 0.03114 0.03628 Alpha virt. eigenvalues -- 0.05450 0.06897 0.08897 0.10231 0.10612 Alpha virt. eigenvalues -- 0.11223 0.12259 0.13241 0.14256 0.14404 Alpha virt. eigenvalues -- 0.15366 0.15720 0.16121 0.16950 0.17314 Alpha virt. eigenvalues -- 0.17906 0.17950 0.18184 0.18701 0.19512 Alpha virt. eigenvalues -- 0.20400 0.20811 0.21221 0.22408 0.22612 Alpha virt. eigenvalues -- 0.23373 0.24430 0.25141 0.26147 0.27161 Alpha virt. eigenvalues -- 0.27652 0.29004 0.29731 0.30592 0.30953 Alpha virt. eigenvalues -- 0.32613 0.33035 0.34786 0.35186 0.35765 Alpha virt. eigenvalues -- 0.36599 0.37859 0.38841 0.40356 0.40555 Alpha virt. eigenvalues -- 0.41700 0.43705 0.45043 0.45910 0.47457 Alpha virt. eigenvalues -- 0.48225 0.48934 0.49511 0.50233 0.50520 Alpha virt. eigenvalues -- 0.51053 0.52110 0.52741 0.53798 0.54161 Alpha virt. eigenvalues -- 0.54389 0.54629 0.55317 0.55488 0.56150 Alpha virt. eigenvalues -- 0.56735 0.57052 0.57944 0.58366 0.58555 Alpha virt. eigenvalues -- 0.59276 0.59639 0.60041 0.60124 0.60627 Alpha virt. eigenvalues -- 0.61257 0.62074 0.62500 0.62886 0.63112 Alpha virt. eigenvalues -- 0.64535 0.64891 0.65514 0.65937 0.66326 Alpha virt. eigenvalues -- 0.66864 0.67330 0.67523 0.67933 0.68932 Alpha virt. eigenvalues -- 0.70571 0.71048 0.71335 0.71962 0.72708 Alpha virt. eigenvalues -- 0.72979 0.73546 0.74413 0.75148 0.76230 Alpha virt. eigenvalues -- 0.76675 0.77680 0.78005 0.78209 0.79023 Alpha virt. eigenvalues -- 0.79489 0.79813 0.80278 0.80739 0.81062 Alpha virt. eigenvalues -- 0.82522 0.82960 0.83759 0.84080 0.84138 Alpha virt. eigenvalues -- 0.84664 0.85317 0.86446 0.86857 0.87129 Alpha virt. eigenvalues -- 0.87518 0.88282 0.88697 0.89153 0.89602 Alpha virt. eigenvalues -- 0.90629 0.90790 0.91154 0.92304 0.93098 Alpha virt. eigenvalues -- 0.93507 0.94565 0.95147 0.95614 0.97230 Alpha virt. eigenvalues -- 0.98059 0.98812 0.99594 1.00216 1.01388 Alpha virt. eigenvalues -- 1.02346 1.03293 1.04795 1.06105 1.06976 Alpha virt. eigenvalues -- 1.08436 1.10501 1.11832 1.12148 1.13496 Alpha virt. eigenvalues -- 1.13822 1.15769 1.16801 1.17201 1.18734 Alpha virt. eigenvalues -- 1.20002 1.20816 1.22104 1.23294 1.23463 Alpha virt. eigenvalues -- 1.24550 1.24762 1.25654 1.26206 1.28302 Alpha virt. eigenvalues -- 1.28463 1.30274 1.30660 1.31186 1.31680 Alpha virt. eigenvalues -- 1.32180 1.33606 1.35013 1.35736 1.36156 Alpha virt. eigenvalues -- 1.37025 1.37183 1.37709 1.38082 1.38814 Alpha virt. eigenvalues -- 1.39678 1.40646 1.41766 1.42564 1.43084 Alpha virt. eigenvalues -- 1.44251 1.45090 1.46203 1.46982 1.47654 Alpha virt. eigenvalues -- 1.48178 1.49462 1.50175 1.50523 1.50915 Alpha virt. eigenvalues -- 1.52077 1.52328 1.53880 1.54393 1.55682 Alpha virt. eigenvalues -- 1.58266 1.58958 1.62179 1.63370 1.64737 Alpha virt. eigenvalues -- 1.66721 1.67447 1.69199 1.70979 1.72351 Alpha virt. eigenvalues -- 1.73564 1.75117 1.76348 1.76877 1.77653 Alpha virt. eigenvalues -- 1.78558 1.78928 1.79690 1.80549 1.81443 Alpha virt. eigenvalues -- 1.82190 1.82586 1.83583 1.84012 1.85154 Alpha virt. eigenvalues -- 1.85947 1.87804 1.88500 1.88967 1.89440 Alpha virt. eigenvalues -- 1.90211 1.91867 1.92111 1.92566 1.92812 Alpha virt. eigenvalues -- 1.93584 1.93679 1.95578 1.95834 1.96623 Alpha virt. eigenvalues -- 1.96700 1.97447 1.97679 1.98906 2.00186 Alpha virt. eigenvalues -- 2.00903 2.01673 2.03163 2.03548 2.04096 Alpha virt. eigenvalues -- 2.05516 2.05917 2.06555 2.07386 2.07918 Alpha virt. eigenvalues -- 2.09153 2.10358 2.10972 2.11457 2.12252 Alpha virt. eigenvalues -- 2.13382 2.13583 2.15238 2.16487 2.17649 Alpha virt. eigenvalues -- 2.19440 2.20786 2.22793 2.23591 2.25178 Alpha virt. eigenvalues -- 2.25494 2.26307 2.27330 2.28359 2.28759 Alpha virt. eigenvalues -- 2.28874 2.30211 2.31122 2.31304 2.32158 Alpha virt. eigenvalues -- 2.32744 2.33489 2.34981 2.36071 2.37651 Alpha virt. eigenvalues -- 2.38216 2.39499 2.40060 2.40362 2.41095 Alpha virt. eigenvalues -- 2.43173 2.43755 2.44314 2.44738 2.45697 Alpha virt. eigenvalues -- 2.47834 2.48117 2.49056 2.49912 2.50192 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-0.000000 -0.000001 -0.000023 0.000000 0.462572 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000192 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005005 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005139 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 0.000000 -0.000000 0.000072 42 H 0.000000 -0.000019 -0.000085 0.000001 -0.000000 0.000360 43 H -0.000000 0.000005 0.001041 -0.000006 -0.000000 0.000125 37 38 39 40 41 42 1 S -0.026890 0.000014 -0.000000 -0.000000 0.000079 -0.000025 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 0.013838 4 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002879 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000192 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000178 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004528 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029066 9 N 0.003580 0.000027 0.000001 -0.000003 0.014904 0.000002 10 N 0.000000 -0.000000 0.000513 0.000504 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000039 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003820 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.373816 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029208 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006220 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000037 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 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 0.000101 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000996 21 C -0.000077 0.000000 0.000000 -0.000000 -0.000032 -0.000844 22 C 0.002638 -0.000001 -0.000000 0.000000 -0.000273 0.000187 23 C 0.361922 0.004080 0.000005 0.000001 0.000538 0.000000 24 C -0.006481 -0.009864 -0.000166 -0.000157 -0.011016 0.000000 25 C -0.004450 -0.034813 0.002609 0.002780 -0.038680 0.000000 26 C 0.002187 0.375152 -0.026310 0.000443 0.004140 0.000000 27 C 0.000074 -0.028497 0.381062 0.003677 0.000420 -0.000000 28 C 0.000001 0.003306 -0.038277 -0.039120 0.003440 0.000000 29 C 0.000001 0.000488 0.003584 0.381611 -0.031474 -0.000000 30 C -0.000150 0.004001 0.000521 -0.026587 0.378956 -0.000000 31 C 0.000000 -0.000192 -0.005005 -0.005139 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000085 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000072 0.000360 37 H 0.424680 0.002529 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002529 0.515725 -0.003989 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003989 0.501652 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.503330 -0.003945 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003945 0.504281 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483639 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016711 43 1 S 0.001000 2 F -0.000000 3 F 0.000162 4 O -0.001379 5 H -0.000284 6 N 0.000116 7 N 0.002454 8 N -0.036148 9 N -0.000024 10 N 0.000000 11 C -0.000206 12 C -0.001009 13 C 0.388033 14 C -0.039934 15 C 0.005743 16 C 0.000001 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000017 21 C -0.002639 22 C 0.001059 23 C -0.000003 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 0.000005 33 H 0.001041 34 H -0.000006 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.016711 43 H 0.496367 Mulliken charges: 1 1 S 0.463148 2 F -0.308495 3 F -0.322139 4 O -0.567039 5 H 0.359663 6 N -0.521970 7 N -0.287301 8 N -0.303576 9 N -0.493312 10 N -0.526785 11 C 0.185662 12 C 0.285931 13 C -0.072062 14 C 0.144790 15 C -0.012680 16 C -0.242023 17 C 0.347524 18 C -0.248793 19 C -0.214023 20 C 0.285797 21 C -0.055774 22 C 0.041937 23 C -0.343231 24 C 0.291054 25 C 0.047804 26 C -0.150008 27 C -0.113764 28 C 0.037271 29 C -0.107623 30 C -0.132880 31 C 0.286527 32 H 0.168311 33 H 0.194066 34 H 0.160510 35 H 0.143019 36 H 0.221772 37 H 0.240447 38 H 0.172143 39 H 0.183908 40 H 0.182714 41 H 0.178877 42 H 0.198383 43 H 0.202221 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.463148 2 F -0.308495 3 F -0.322139 4 O -0.207376 6 N -0.521970 7 N -0.287301 8 N -0.303576 9 N -0.493312 10 N -0.526785 11 C 0.353973 12 C 0.479997 13 C 0.328543 14 C 0.144790 15 C -0.012680 16 C -0.081512 17 C 0.347524 18 C -0.105775 19 C -0.214023 20 C 0.285797 21 C 0.165998 22 C 0.041937 23 C -0.102785 24 C 0.291054 25 C 0.047804 26 C 0.022135 27 C 0.070144 28 C 0.037271 29 C 0.075090 30 C 0.045997 31 C 0.286527 Electronic spatial extent (au): = 101862.8359 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7657 Y= -11.2385 Z= 8.9405 Tot= 14.3814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8131 YY= -345.9329 ZZ= -150.3566 XY= -8.1205 XZ= 45.0216 YZ= -25.9789 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.2211 YY= -119.8987 ZZ= 75.6776 XY= -8.1205 XZ= 45.0216 YZ= -25.9789 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.3648 YYY= -6032.6063 ZZZ= -4836.1521 XYY= -551.3455 XXY= -1394.9800 XXZ= -1135.7826 XZZ= 132.3033 YZZ= -2125.9551 YYZ= -2018.5954 XYZ= 233.0663 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7814.1204 YYYY= -85398.3603 ZZZZ= -106991.8331 XXXY= -8331.4166 XXXZ= -5379.3306 YYYX= -10615.7124 YYYZ= -38227.9055 ZZZX= -335.8371 ZZZY= -49660.3277 XXYY= -12414.4456 XXZZ= -12272.9370 YYZZ= -34497.5139 XXYZ= -8925.7818 YYXZ= -752.8035 ZZXY= 444.3509 N-N= 2.805649713537D+03 E-N=-9.715529748603D+03 KE= 1.740978856084D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\30-Jun-2023\0\\# PBE1PBE/6-31G(d,p) nmr=giao nosymm scrf=(cpc m, solvent=dmso)\\isavuconazole_2113413_PBE1PBE_dmso_NMR\\0,1\S,0,2.20 0556,5.357616,7.722624\F,0,-0.349273,7.418364,1.467876\F,0,2.951195,10 .149377,4.81436\O,0,2.728573,5.925816,5.047721\H,0,1.784021,5.732447,4 .979503\N,0,5.158694,6.08778,1.633258\N,0,4.906173,8.149782,2.526321\N ,0,4.745483,7.199081,3.47196\N,0,1.882066,7.728177,8.746225\N,0,-0.104 265,9.145839,15.943134\C,0,5.152404,7.433117,1.445584\C,0,4.894378,5.9 7983,2.922173\C,0,4.413077,7.549072,4.82908\C,0,2.91296,7.317261,5.134 859\C,0,2.013692,8.094612,4.122447\C,0,1.193535,7.391199,3.235084\C,0, 0.434196,8.105915,2.321362\C,0,0.418135,9.50138,2.304883\C,0,1.256969, 10.200115,3.158822\C,0,2.044466,9.486402,4.023042\C,0,2.561179,7.84253 6,6.470702\C,0,2.205307,7.122093,7.59321\C,0,1.769987,5.505041,9.34034 \C,0,1.643153,6.851893,9.72552\C,0,1.271008,7.321207,11.068526\C,0,1.0 71099,6.427688,12.12876\C,0,0.717326,6.892784,13.385144\C,0,0.559203,8 .268424,13.596466\C,0,0.758812,9.171297,12.543115\C,0,1.11184,8.695863 ,11.291643\C,0,0.193364,8.752271,14.891045\H,0,5.340877,7.899642,0.487 926\H,0,4.803289,5.067383,3.493333\H,0,1.167856,6.30845,3.197796\H,0,- 0.296793,9.996267,1.6469\H,0,2.574914,8.920615,6.595638\H,0,1.620319,4 .621948,9.947138\H,0,1.193002,5.359508,11.987039\H,0,0.56428,6.196945, 14.202524\H,0,0.636008,10.235716,12.71057\H,0,1.267632,9.3858,10.47004 \H,0,4.666987,8.597255,4.971202\H,0,4.997318,6.932189,5.516105\\Versio n=ES64L-G16RevA.03\HF=-1753.1033436\RMSD=6.418e-09\Dipole=0.3012565,-4 .4215727,3.5174726\Quadrupole=32.8773094,-89.1417679,56.2644585,-6.037 3976,33.4724738,-19.3146489\PG=C01 [X(C21H13F2N5O1S1)]\\@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 23 minutes 59.1 seconds. Elapsed time: 0 days 0 hours 6 minutes 10.4 seconds. File lengths (MBytes): RWF= 262 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 12:51:28 2023.