Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_methanol_UV.com Output=isavuconazole_2113413_M06L_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-17983.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= 17985. 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 24-Mar-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_M06L_methanol_UV.chk ---------------------------------------------------------------------- # M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=meth anol) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=3,74=-53/1,2,3,8; 4//1; 5/5=2,38=5,53=3/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------------------------------- isavuconazole_2113413_M06L_methanol_UV -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.17596 5.35729 7.77522 F 0.03941 7.36773 1.07063 F 2.82927 10.16766 4.82504 O 2.56932 5.93556 5.0523 H 1.61974 5.75263 5.04803 N 4.94593 6.16857 1.65167 N 4.79879 8.21501 2.63593 N 4.64141 7.22243 3.55495 N 1.77314 7.73823 8.78674 N 0.0827 9.09737 16.07964 C 4.98137 7.52259 1.52111 C 4.72037 6.01979 2.94624 C 4.27976 7.53173 4.91731 C 2.76021 7.33512 5.15714 C 1.97273 8.09999 4.04796 C 1.29116 7.38284 3.06287 C 0.69746 8.07401 2.01548 C 0.72465 9.46792 1.93976 C 1.42701 10.15964 2.90572 C 2.0463 9.48705 3.92508 C 2.37074 7.85459 6.48376 C 2.08671 7.13544 7.62689 C 1.80637 5.51288 9.41612 C 1.62639 6.85409 9.78659 C 1.29566 7.31518 11.13754 C 1.20205 6.42052 12.21395 C 0.89001 6.87295 13.48483 C 0.6651 8.24113 13.70185 C 0.75745 9.14512 12.63145 C 1.07008 8.68143 11.36565 C 0.3451 8.71146 15.00798 H 5.15625 8.01907 0.57646 H 4.61118 5.09076 3.48643 H 1.25748 6.30017 3.06662 H 0.16314 9.95826 1.1457 H 2.3178 8.93254 6.59534 H 1.72576 4.63426 10.04173 H 1.37835 5.36011 12.06635 H 0.82046 6.17638 14.31294 H 0.58339 10.20204 12.80172 H 1.14403 9.37211 10.53293 H 4.5654 8.56379 5.1115 H 4.81943 6.86857 5.59786 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175960 5.357288 7.775221 2 9 0 0.039405 7.367733 1.070632 3 9 0 2.829272 10.167661 4.825037 4 8 0 2.569316 5.935558 5.052300 5 1 0 1.619742 5.752633 5.048034 6 7 0 4.945932 6.168571 1.651673 7 7 0 4.798790 8.215012 2.635925 8 7 0 4.641411 7.222429 3.554947 9 7 0 1.773143 7.738234 8.786738 10 7 0 0.082699 9.097375 16.079639 11 6 0 4.981366 7.522587 1.521113 12 6 0 4.720373 6.019793 2.946240 13 6 0 4.279763 7.531728 4.917313 14 6 0 2.760206 7.335115 5.157145 15 6 0 1.972728 8.099986 4.047958 16 6 0 1.291156 7.382840 3.062873 17 6 0 0.697460 8.074008 2.015477 18 6 0 0.724654 9.467920 1.939756 19 6 0 1.427005 10.159638 2.905721 20 6 0 2.046299 9.487051 3.925076 21 6 0 2.370741 7.854589 6.483764 22 6 0 2.086706 7.135439 7.626892 23 6 0 1.806373 5.512884 9.416121 24 6 0 1.626387 6.854086 9.786585 25 6 0 1.295658 7.315178 11.137539 26 6 0 1.202046 6.420518 12.213954 27 6 0 0.890006 6.872949 13.484833 28 6 0 0.665100 8.241127 13.701847 29 6 0 0.757445 9.145120 12.631452 30 6 0 1.070084 8.681430 11.365650 31 6 0 0.345096 8.711459 15.007977 32 1 0 5.156253 8.019073 0.576460 33 1 0 4.611183 5.090758 3.486425 34 1 0 1.257476 6.300169 3.066621 35 1 0 0.163144 9.958258 1.145703 36 1 0 2.317800 8.932536 6.595339 37 1 0 1.725756 4.634262 10.041732 38 1 0 1.378350 5.360113 12.066347 39 1 0 0.820462 6.176377 14.312936 40 1 0 0.583393 10.202042 12.801720 41 1 0 1.144028 9.372112 10.532927 42 1 0 4.565397 8.563793 5.111502 43 1 0 4.819434 6.868569 5.597860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318352 0.000000 3 F 5.680677 5.451469 0.000000 4 O 2.811303 4.930036 4.246165 0.000000 5 H 2.811268 4.574466 4.583139 0.967042 0.000000 6 N 6.769695 5.084251 5.526591 4.155341 4.771982 7 N 6.438803 5.081316 3.533278 4.000667 4.689129 8 N 5.231435 5.231768 3.683934 2.862111 3.676968 9 N 2.618078 7.917159 4.765774 4.222506 4.236042 10 N 9.345231 15.108403 11.634227 11.738081 11.629536 11 C 7.188372 4.964866 4.748035 4.561352 5.183862 12 C 5.498364 5.219800 4.930614 3.011583 3.755373 13 C 4.161948 5.727520 3.010080 2.343418 3.202808 14 C 3.332786 4.909522 2.852785 1.416401 1.953666 15 C 4.632082 3.624693 2.369135 2.459546 2.575814 16 C 5.204994 2.352899 3.636791 2.772388 2.589673 17 C 6.537674 1.350775 4.101418 4.159220 3.928841 18 C 7.283971 2.373969 3.639217 5.056510 4.926046 19 C 6.880082 3.617695 2.377013 4.873964 4.903911 20 C 5.647599 4.082522 1.373392 3.762617 3.922864 21 C 2.818211 5.913895 2.883041 2.402332 2.653967 22 C 1.786558 6.872405 4.194778 2.881172 2.963227 23 C 1.689188 8.729824 6.617501 4.450131 4.378641 24 C 2.566714 8.874130 6.086351 4.913885 4.864885 25 C 3.989166 10.145124 7.094809 6.368335 6.295129 26 C 4.667046 11.243779 8.443047 7.307113 7.209088 27 C 6.045707 12.453141 9.466147 8.649069 8.542084 28 C 6.761961 12.676825 9.337715 9.151850 9.054967 29 C 6.320034 11.718671 8.141141 8.427794 8.352290 30 C 5.016379 10.429549 6.934208 7.045985 6.985145 31 C 8.180176 14.005307 10.582246 10.572052 10.468039 32 H 8.233432 5.181755 5.299215 5.573726 6.135033 33 H 4.939142 5.649940 5.544550 2.708297 3.438811 34 H 4.889126 2.570479 4.529908 2.407652 2.087350 35 H 8.316902 2.594565 4.548581 6.101908 5.919218 36 H 3.767577 6.177546 2.218357 3.380252 3.604611 37 H 2.421265 9.528708 7.684410 5.224882 5.118497 38 H 4.364625 11.257400 8.812166 7.137674 7.033424 39 H 6.726812 13.318708 10.487416 9.427400 9.308964 40 H 7.160559 12.080880 8.286895 9.066437 8.999495 41 H 4.978819 9.735130 6.004411 6.624094 6.588701 42 H 4.804839 6.184157 2.380879 3.300828 4.072288 43 H 3.743371 6.602548 3.929632 2.496232 3.433024 6 7 8 9 10 6 N 0.000000 7 N 2.275593 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964897 6.871270 5.988710 0.000000 10 N 15.504681 14.274226 13.459762 7.608631 0.000000 11 C 1.360757 1.324988 2.083781 7.945345 15.441100 12 C 1.322466 2.218430 1.350219 6.763921 14.264140 13 C 3.600886 2.437416 1.443086 4.615001 12.027640 14 C 4.292617 3.359553 2.473594 3.782954 11.383123 15 C 4.279309 3.161281 2.852198 4.756757 12.219998 16 C 4.101624 3.630192 3.389997 5.755106 13.184696 17 C 4.670392 4.150391 4.318553 6.864387 14.114739 18 C 5.365434 4.318914 4.795003 7.139489 14.159297 19 C 5.466635 3.901704 4.402397 6.369409 13.284866 20 C 4.958684 3.294875 3.464118 5.173851 12.318319 21 C 5.729168 4.564120 3.759460 2.382090 9.942860 22 C 6.694270 5.781923 4.807788 1.344220 8.905850 23 C 8.400798 7.888416 6.731519 2.312879 7.760290 24 C 8.812837 7.940290 6.932486 1.342739 6.856956 25 C 10.228434 9.238998 8.288448 2.435823 5.391832 26 C 11.209012 10.387272 9.351508 3.715957 4.833428 27 C 12.528781 11.609416 10.620631 4.858060 3.511813 28 C 12.954833 11.812820 10.945701 5.063493 2.593501 29 C 12.122657 10.821651 10.058075 4.218151 3.513909 30 C 10.756301 9.504151 8.711495 2.834554 4.834215 31 C 14.353565 13.158629 12.322639 6.456803 1.168864 32 H 2.150506 2.099421 3.125874 8.884423 16.347851 33 H 2.154078 3.243379 2.132986 6.569393 13.969581 34 H 3.952734 4.048830 3.541192 5.920615 13.362002 35 H 6.123136 5.171932 5.774434 8.118252 14.958945 36 H 6.243910 4.727273 4.191374 2.554455 9.745501 37 H 9.116838 8.781303 7.568225 3.348417 7.686048 38 H 11.038418 10.429895 9.303748 4.070277 5.634922 39 H 13.316424 12.503428 11.464214 5.821156 3.492530 40 H 12.634246 11.183079 10.528457 4.858594 3.495102 41 H 10.178105 8.778315 8.095988 2.472755 5.654017 42 H 4.225200 2.510897 2.056186 4.688879 11.860831 43 H 4.009787 3.253674 2.080962 4.495014 11.716310 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467925 2.522937 0.000000 14 C 4.264906 3.234258 1.550880 0.000000 15 C 3.971176 3.618085 2.530041 1.560591 0.000000 16 C 4.001775 3.692022 3.520353 2.558586 1.396149 17 C 4.347449 4.611935 4.641941 3.830269 2.399575 18 C 4.698849 5.372928 5.025285 4.363934 2.805966 19 C 4.637312 5.290201 4.369284 3.850229 2.417578 20 C 4.272327 4.486721 3.129886 2.580404 1.394440 21 C 5.617250 4.626156 2.490456 1.476975 2.480279 22 C 6.768270 5.485378 3.508328 2.567708 3.708384 23 C 8.743606 7.113910 5.516581 4.729609 5.961371 24 C 8.945435 7.553748 5.586539 4.790475 5.882521 25 C 10.300636 8.972406 6.902390 6.157143 7.164950 26 C 11.394501 9.921176 7.996756 7.284429 8.372458 27 C 12.660642 11.245512 9.237253 8.547610 9.577709 28 C 12.942826 11.707376 9.525601 8.844335 9.743069 29 C 11.996406 10.921346 8.632363 7.946851 8.731872 30 C 10.656264 9.554862 7.294169 6.573782 7.396044 31 C 14.310972 13.110058 10.894718 10.235525 11.097076 32 H 1.081413 3.130969 4.455193 5.214548 4.710910 33 H 3.148536 1.080198 2.848792 3.354782 4.041314 34 H 4.213105 3.476314 3.751802 2.774816 2.171163 35 H 5.411903 6.286635 6.087663 5.451356 3.892410 36 H 5.901721 5.250938 2.937232 2.194511 2.702104 37 H 9.567777 7.825179 6.417003 5.676608 6.928027 38 H 11.351651 9.735535 8.015160 7.317597 8.494395 39 H 13.518733 12.018136 10.103538 9.430471 10.507034 40 H 12.400554 11.477643 9.108106 8.449693 9.109184 41 H 9.967883 9.032503 6.689915 5.971635 6.660321 42 H 3.761387 3.344296 1.088326 2.184135 2.840453 43 H 4.132049 2.785915 1.092780 2.156923 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388246 0.000000 18 C 2.435133 1.396232 0.000000 19 C 2.784557 2.382147 1.380166 0.000000 20 C 2.396109 2.731781 2.385080 1.369300 0.000000 21 C 3.618086 4.776359 5.095140 4.359619 3.052389 22 C 4.639437 5.856526 6.295965 5.645391 4.385790 23 C 6.642736 7.909398 8.526926 8.007593 6.782562 24 C 6.752797 7.920936 8.319734 7.636276 6.439419 25 C 8.074951 9.173095 9.463591 8.710398 7.569684 26 C 9.201972 10.343963 10.727241 10.033685 8.878169 27 C 10.442134 11.533679 11.834273 11.090911 9.977951 28 C 10.691883 11.687610 11.826046 10.991702 9.952150 29 C 9.744136 10.670042 10.696618 9.801398 8.807897 30 C 8.406623 9.377289 9.464955 8.595516 7.547461 31 C 12.055943 13.012900 13.095598 12.236517 11.239499 32 H 4.639614 4.685576 4.857654 4.890273 4.800000 33 H 4.056552 5.136214 6.054489 6.014129 5.108663 34 H 1.083201 2.136592 3.404170 3.866540 3.393435 35 H 3.403047 2.142988 1.089149 2.176135 3.390166 36 H 3.991725 4.933326 4.949667 3.989057 2.740712 37 H 7.513190 8.792611 9.487279 9.030043 7.814460 38 H 9.228303 10.433064 10.947568 10.341899 9.151943 39 H 11.324355 12.443618 12.803867 12.097885 10.971366 40 H 10.163364 10.994752 10.887661 9.931982 9.024750 41 H 7.731789 8.627366 8.603932 7.672975 6.670157 42 H 4.038835 4.978574 5.062482 4.154720 2.933576 43 H 4.374858 5.592604 6.074996 5.439423 4.164725 21 22 23 24 25 21 C 0.000000 22 C 1.380070 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725979 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770895 2.422790 28 C 7.426934 6.336291 5.207040 4.263477 2.798332 29 C 6.485543 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478327 1.403411 31 C 8.803390 7.745803 6.605684 5.688099 4.222968 32 H 6.533175 7.740253 9.779687 9.931946 11.266590 33 H 4.652137 5.262810 6.573161 7.190991 8.630197 34 H 3.915667 4.709710 6.421624 6.752839 8.134582 35 H 6.147666 7.326268 9.532123 9.297409 10.397367 36 H 1.084998 2.084961 4.462330 3.870666 4.928712 37 H 4.842071 3.495372 1.081603 2.236648 2.927984 38 H 6.194553 4.833457 2.688911 2.736931 2.166057 39 H 8.155715 6.872144 5.038952 4.647220 3.406732 40 H 6.972927 6.200230 5.911528 4.624682 3.407463 41 H 4.494822 3.786342 4.071805 2.670234 2.149308 42 H 2.683764 3.809369 5.953991 5.780768 6.968741 43 H 2.784449 3.414087 5.049310 5.266989 6.580615 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411795 1.403420 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418420 2.791768 2.411575 1.383838 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394450 13.643334 13.874276 12.881783 11.556042 33 H 9.463627 10.816262 11.395229 10.720106 9.354918 34 H 9.148293 10.440414 10.827108 9.991485 8.635937 35 H 11.666238 12.739764 12.682951 11.529823 10.339253 36 H 6.254916 7.331141 7.328842 6.238154 4.937177 37 H 2.860687 4.191079 5.246990 5.290758 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084345 2.158879 3.412447 3.876093 40 H 3.876612 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876092 3.398610 2.145875 1.084406 42 H 8.145587 9.299469 9.439834 8.449147 7.165572 43 H 7.553737 8.811627 9.209615 8.435274 7.114175 31 32 33 34 35 31 C 0.000000 32 H 15.228109 0.000000 33 H 12.808401 4.164136 0.000000 34 H 12.216495 4.935179 3.589744 0.000000 35 H 13.919420 5.386614 6.996898 4.274237 0.000000 36 H 8.643663 6.717003 5.448322 4.528299 5.949217 37 H 6.572165 10.621517 7.176777 7.186564 10.484561 38 H 4.577371 12.383865 9.172722 9.049496 11.911345 39 H 2.671272 14.521893 11.522217 11.255483 13.715346 40 H 2.673236 13.233797 11.363232 10.509574 11.666138 41 H 4.593564 10.819422 8.944515 8.074369 9.456515 42 H 10.759785 4.605696 3.834703 4.499764 6.087029 43 H 10.581410 5.162515 2.768057 4.406563 7.144852 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601265 2.178673 0.000000 39 H 8.330650 4.630428 2.454524 0.000000 40 H 6.568027 6.318441 4.961553 4.306501 0.000000 41 H 4.132259 4.798635 4.301444 4.960432 2.480024 42 H 2.718352 6.914618 8.294016 10.217176 8.813607 43 H 3.393095 5.857557 7.480496 9.613712 8.997315 41 42 43 41 H 0.000000 42 H 6.461501 0.000000 43 H 6.643134 1.781815 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): 0.3450231 0.0570252 0.0542936 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.4521987263 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.20D-06 NBF= 987 NBsUse= 980 1.00D-06 EigRej= 1.00D-06 NBFU= 980 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2418 2191. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1100 491. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 5 forward-backward iterations Rare condition: small coef for last iteration: 0.111D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.115D-15 EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01852 SCF Done: E(RM06L) = -1754.98395955 A.U. after 27 cycles NFock= 27 Conv=0.25D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 980 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 946 NOA= 74 NOB= 74 NVA= 872 NVB= 872 **** Warning!!: The largest alpha MO coefficient is 0.14560308D+03 **** Warning!!: The smallest alpha delta epsilon is 0.10716344D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2418 2191. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1100 491. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 1 New state 4 was old state 6 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 4 Iteration 2 Dimension 80 NMult 40 NNew 40 New state 1 was old state 2 New state 2 was old state 1 New state 6 was old state 7 New state 7 was old state 6 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 99 NMult 90 NNew 9 Iteration 5 Dimension 109 NMult 99 NNew 10 Iteration 6 Dimension 119 NMult 109 NNew 10 Iteration 7 Dimension 127 NMult 119 NNew 8 Iteration 8 Dimension 134 NMult 127 NNew 7 Iteration 9 Dimension 139 NMult 134 NNew 5 Iteration 10 Dimension 141 NMult 139 NNew 2 Iteration 11 Dimension 143 NMult 141 NNew 2 Iteration 12 Dimension 145 NMult 143 NNew 2 Iteration 13 Dimension 147 NMult 145 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2292 -1.2617 2.5993 8.4008 0.2201 2 0.1015 -0.3561 0.9605 1.0596 0.0332 3 0.2435 -0.2003 0.7164 0.6126 0.0288 4 0.4997 -0.0077 -1.6775 3.0640 0.1579 5 0.0151 -0.3221 -0.0572 0.1072 0.0059 6 0.0080 0.1460 0.0775 0.0274 0.0015 7 0.1208 -0.0756 -0.1315 0.0376 0.0022 8 -0.1114 -0.0233 0.4840 0.2472 0.0149 9 -0.3070 -0.1168 0.7929 0.7365 0.0522 10 0.2187 0.0129 -0.3135 0.1463 0.0107 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0085 0.0471 -0.0973 0.0117 0.1993 2 -0.0040 0.0160 -0.0434 0.0022 0.0306 3 -0.0174 0.0135 -0.0478 0.0028 0.0262 4 -0.0369 0.0004 0.1241 0.0167 0.1444 5 -0.0013 0.0254 0.0045 0.0007 0.0054 6 -0.0007 -0.0117 -0.0059 0.0002 0.0014 7 -0.0106 0.0065 0.0112 0.0003 0.0021 8 0.0098 0.0019 -0.0424 0.0019 0.0140 9 0.0313 0.0120 -0.0805 0.0076 0.0477 10 -0.0220 -0.0014 0.0330 0.0016 0.0096 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.8925 0.4993 0.3407 2 -0.6866 0.1314 0.1738 3 -0.9637 0.1167 0.2438 4 1.4976 -1.0391 0.4644 5 -0.6322 -0.0122 0.0640 6 0.0166 0.0513 -0.0353 7 0.1592 -0.1918 0.2288 8 -0.6578 0.2785 -0.1303 9 -1.3137 0.6517 -0.2090 10 0.4428 -0.4803 0.7945 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0679 1.5204 -2.4075 0.0202 -0.2987 -1.0481 2 -0.0397 0.4825 -1.0257 0.0215 -0.1336 -0.5034 3 -0.1481 0.3872 -1.2769 -0.2483 -0.2029 -0.5719 4 -0.3549 0.0835 4.0211 -0.5311 -0.0852 1.8384 5 0.0777 0.6542 0.8780 0.0338 -0.1822 0.5408 6 0.0390 -0.2202 0.1277 -0.0906 -0.0754 -0.2705 7 -0.1229 0.1853 0.1825 -0.1092 0.0111 0.1732 8 0.0630 0.0421 -1.6924 0.1456 0.0670 -0.5535 9 0.4284 0.3182 -1.7921 0.4448 -0.1274 -0.9580 10 -0.2364 -0.0126 0.6852 -0.3420 -0.0464 0.3655 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 22.3451 -54.3286 149.8852 39.3005 88.26 2 -31.8541 -14.3773 5.1751 -13.6855 94.68 3 22.6903 16.2792 28.3700 22.4465 82.67 4 -39.4127 2.2835 55.5924 6.1544 89.52 5 20.3588 1.1125 -14.3421 2.3764 87.09 6 -3.0835 -0.5972 0.3003 -1.1268 118.42 7 0.0960 1.0660 -4.0982 -0.9787 93.71 8 -0.9908 -0.5012 -1.4540 -0.9820 90.68 9 -32.1274 -61.5251 -16.1485 -36.6003 97.34 10 50.3333 63.8693 -3.0834 37.0397 65.14 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 306.7441 445.5333 -626.2236 42.0180 2 49.2772 33.0744 -118.0296 -11.8927 3 165.9681 16.5244 -123.4940 19.6662 4 -529.2267 -5.6942 550.9387 5.3393 5 6.7345 -2.7741 2.5871 2.1825 6 -0.0940 -5.3003 1.9352 -1.1530 7 -13.6010 -10.2549 21.2806 -0.8585 8 -51.8328 4.5821 44.5988 -0.8839 9 -285.1697 53.8165 117.1598 -38.0644 10 -68.4763 4.3943 176.1382 37.3521 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0020 -0.0594 -0.2528 0.3142 0.2094 2 -0.0004 -0.0057 -0.0417 0.0478 0.0319 3 -0.0042 -0.0027 -0.0343 0.0412 0.0275 4 -0.0184 -0.0000 -0.2081 0.2265 0.1510 5 -0.0000 -0.0082 -0.0003 0.0085 0.0056 6 -0.0000 -0.0017 -0.0005 0.0022 0.0014 7 -0.0013 -0.0005 -0.0015 0.0033 0.0022 8 -0.0011 -0.0000 -0.0205 0.0217 0.0144 9 -0.0096 -0.0014 -0.0639 0.0749 0.0499 10 -0.0048 -0.0000 -0.0104 0.0152 0.0101 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 1.0696 eV 1159.16 nm f=0.2201 =0.000 107 ->109 -0.14144 108 ->109 0.83864 108 <-109 -0.47933 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.94465219 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 1.2797 eV 968.83 nm f=0.0332 =0.000 107 ->109 0.69255 108 ->109 0.17849 108 <-109 -0.11224 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.9221 eV 645.05 nm f=0.0288 =0.000 105 ->109 0.47684 106 ->109 0.51957 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.1042 eV 589.23 nm f=0.1579 =0.000 104 ->109 -0.24227 105 ->109 0.46693 106 ->109 -0.41803 108 ->110 0.19327 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.2503 eV 550.96 nm f=0.0059 =0.000 104 ->109 0.43007 108 ->110 0.55353 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.2863 eV 542.28 nm f=0.0015 =0.000 104 ->109 0.49850 105 ->109 0.21060 106 ->109 -0.20482 108 ->110 -0.38601 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.4103 eV 514.39 nm f=0.0022 =0.000 103 ->109 0.70649 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 2.4587 eV 504.26 nm f=0.0149 =0.000 102 ->109 0.70104 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 2.8934 eV 428.50 nm f=0.0522 =0.000 101 ->109 0.69941 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 2.9748 eV 416.77 nm f=0.0107 =0.000 100 ->109 0.70193 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60594 -24.52324 -24.51694 -19.01115 -14.27494 Alpha occ. eigenvalues -- -14.21118 -14.21000 -14.18825 -14.18089 -10.16976 Alpha occ. eigenvalues -- -10.15059 -10.14273 -10.13484 -10.13305 -10.12651 Alpha occ. eigenvalues -- -10.12423 -10.12151 -10.11337 -10.11277 -10.10739 Alpha occ. eigenvalues -- -10.10508 -10.10036 -10.09173 -10.08895 -10.08839 Alpha occ. eigenvalues -- -10.08500 -10.08044 -10.07014 -10.06468 -10.04378 Alpha occ. eigenvalues -- -7.96189 -5.87276 -5.86868 -5.86594 -1.21256 Alpha occ. eigenvalues -- -1.20210 -1.05760 -1.04643 -0.96508 -0.88803 Alpha occ. eigenvalues -- -0.88587 -0.85810 -0.84320 -0.82388 -0.80655 Alpha occ. eigenvalues -- -0.80304 -0.78018 -0.74772 -0.74660 -0.72190 Alpha occ. eigenvalues -- -0.71529 -0.69129 -0.64548 -0.63241 -0.60646 Alpha occ. eigenvalues -- -0.60417 -0.59046 -0.58532 -0.57431 -0.56528 Alpha occ. eigenvalues -- -0.55125 -0.53874 -0.52217 -0.51676 -0.50812 Alpha occ. eigenvalues -- -0.50024 -0.48645 -0.47462 -0.46970 -0.46557 Alpha occ. eigenvalues -- -0.45218 -0.44224 -0.43449 -0.43203 -0.42762 Alpha occ. eigenvalues -- -0.42545 -0.41551 -0.41449 -0.40860 -0.40449 Alpha occ. eigenvalues -- -0.39791 -0.39772 -0.39270 -0.38845 -0.38654 Alpha occ. eigenvalues -- -0.37962 -0.36260 -0.35933 -0.34953 -0.34676 Alpha occ. eigenvalues -- -0.34419 -0.34400 -0.33430 -0.32719 -0.32025 Alpha occ. eigenvalues -- -0.31528 -0.30483 -0.30112 -0.29120 -0.28301 Alpha occ. eigenvalues -- -0.28044 -0.26542 -0.26444 -0.25681 -0.24673 Alpha occ. eigenvalues -- -0.24448 -0.22193 -0.18671 Alpha virt. eigenvalues -- -0.17600 -0.10657 -0.06287 -0.05125 -0.04136 Alpha virt. eigenvalues -- -0.03569 -0.02783 -0.02595 -0.01281 -0.01161 Alpha virt. eigenvalues -- -0.00887 -0.00426 0.00121 0.00383 0.00535 Alpha virt. eigenvalues -- 0.01100 0.01235 0.01989 0.02106 0.02600 Alpha virt. eigenvalues -- 0.02772 0.03183 0.03755 0.03817 0.04305 Alpha virt. eigenvalues -- 0.04333 0.04682 0.05110 0.05317 0.05594 Alpha virt. eigenvalues -- 0.05671 0.06263 0.06775 0.06898 0.07266 Alpha virt. eigenvalues -- 0.07407 0.07555 0.07886 0.07986 0.08398 Alpha virt. eigenvalues -- 0.08769 0.09084 0.09278 0.09458 0.09852 Alpha virt. eigenvalues -- 0.10044 0.10165 0.10319 0.10532 0.11026 Alpha virt. eigenvalues -- 0.11415 0.11625 0.11796 0.11919 0.12054 Alpha virt. eigenvalues -- 0.12275 0.12400 0.12531 0.12757 0.12821 Alpha virt. eigenvalues -- 0.12943 0.13099 0.13296 0.13481 0.13653 Alpha virt. eigenvalues -- 0.13846 0.13971 0.14390 0.14469 0.14506 Alpha virt. eigenvalues -- 0.15023 0.15168 0.15353 0.15687 0.15800 Alpha virt. eigenvalues -- 0.16020 0.16338 0.16509 0.16947 0.17015 Alpha virt. eigenvalues -- 0.17165 0.17385 0.17660 0.17762 0.18178 Alpha virt. eigenvalues -- 0.18333 0.18628 0.18880 0.19161 0.19317 Alpha virt. eigenvalues -- 0.19767 0.19884 0.20030 0.20057 0.20433 Alpha virt. eigenvalues -- 0.20756 0.21089 0.21299 0.21417 0.21703 Alpha virt. eigenvalues -- 0.22041 0.22418 0.22616 0.22699 0.22967 Alpha virt. eigenvalues -- 0.23213 0.23412 0.23564 0.23795 0.24039 Alpha virt. eigenvalues -- 0.24450 0.24547 0.24705 0.24848 0.25028 Alpha virt. eigenvalues -- 0.25118 0.25305 0.25586 0.25774 0.26269 Alpha virt. eigenvalues -- 0.26387 0.26626 0.26780 0.27140 0.27316 Alpha virt. eigenvalues -- 0.27445 0.27486 0.27600 0.27778 0.28275 Alpha virt. eigenvalues -- 0.28629 0.28962 0.29223 0.29380 0.29486 Alpha virt. eigenvalues -- 0.29788 0.30355 0.30385 0.30747 0.31138 Alpha virt. eigenvalues -- 0.31335 0.31607 0.31824 0.32005 0.32675 Alpha virt. eigenvalues -- 0.32859 0.33067 0.33627 0.33981 0.34241 Alpha virt. eigenvalues -- 0.34517 0.34765 0.34979 0.35356 0.35728 Alpha virt. eigenvalues -- 0.36031 0.36188 0.36362 0.36991 0.37152 Alpha virt. eigenvalues -- 0.37288 0.37545 0.38057 0.38758 0.39030 Alpha virt. eigenvalues -- 0.39245 0.39480 0.39879 0.40085 0.40554 Alpha virt. eigenvalues -- 0.40695 0.40788 0.41196 0.41845 0.41943 Alpha virt. eigenvalues -- 0.42443 0.43091 0.43268 0.43416 0.43966 Alpha virt. eigenvalues -- 0.44051 0.44387 0.44588 0.45227 0.45355 Alpha virt. eigenvalues -- 0.45960 0.46339 0.46763 0.47017 0.47208 Alpha virt. eigenvalues -- 0.47626 0.47739 0.48135 0.48825 0.49318 Alpha virt. eigenvalues -- 0.49559 0.50041 0.50113 0.50375 0.50683 Alpha virt. eigenvalues -- 0.50859 0.51249 0.51788 0.51961 0.52388 Alpha virt. eigenvalues -- 0.53378 0.53449 0.53761 0.54314 0.55103 Alpha virt. eigenvalues -- 0.55437 0.55591 0.56094 0.56157 0.56278 Alpha virt. eigenvalues -- 0.56834 0.57019 0.57482 0.57728 0.57912 Alpha virt. eigenvalues -- 0.58100 0.58215 0.58929 0.59403 0.59806 Alpha virt. eigenvalues -- 0.60020 0.60155 0.60596 0.61065 0.61458 Alpha virt. eigenvalues -- 0.62114 0.62511 0.62657 0.63070 0.63546 Alpha virt. eigenvalues -- 0.63814 0.64016 0.64685 0.65109 0.65418 Alpha virt. eigenvalues -- 0.65809 0.66255 0.66389 0.66712 0.66991 Alpha virt. eigenvalues -- 0.67270 0.67422 0.67907 0.68148 0.68986 Alpha virt. eigenvalues -- 0.69115 0.69495 0.69835 0.70445 0.70663 Alpha virt. eigenvalues -- 0.71249 0.71385 0.71591 0.71800 0.71950 Alpha virt. eigenvalues -- 0.72716 0.72871 0.73204 0.73590 0.73800 Alpha virt. eigenvalues -- 0.74085 0.74408 0.74557 0.75355 0.75696 Alpha virt. eigenvalues -- 0.76117 0.76216 0.76578 0.77016 0.77218 Alpha virt. eigenvalues -- 0.77488 0.77910 0.78333 0.78676 0.79453 Alpha virt. eigenvalues -- 0.79665 0.80016 0.80193 0.80827 0.81363 Alpha virt. eigenvalues -- 0.81674 0.81918 0.82036 0.82258 0.82883 Alpha virt. eigenvalues -- 0.83437 0.83880 0.84237 0.84460 0.85140 Alpha virt. eigenvalues -- 0.85366 0.85611 0.86009 0.86359 0.86701 Alpha virt. eigenvalues -- 0.87145 0.87384 0.87506 0.87720 0.88077 Alpha virt. eigenvalues -- 0.88655 0.89055 0.89384 0.89710 0.89980 Alpha virt. eigenvalues -- 0.90237 0.90832 0.91017 0.91221 0.91561 Alpha virt. eigenvalues -- 0.91898 0.92882 0.93123 0.93199 0.93873 Alpha virt. eigenvalues -- 0.94134 0.94478 0.94735 0.95253 0.95509 Alpha virt. eigenvalues -- 0.95729 0.95927 0.96439 0.96636 0.97669 Alpha virt. eigenvalues -- 0.98142 0.98848 0.99242 0.99572 0.99929 Alpha virt. eigenvalues -- 1.00302 1.00642 1.01091 1.01294 1.02455 Alpha virt. eigenvalues -- 1.03013 1.03144 1.03759 1.04124 1.04480 Alpha virt. eigenvalues -- 1.05162 1.05598 1.05734 1.06677 1.07291 Alpha virt. eigenvalues -- 1.07726 1.08411 1.08814 1.09517 1.09774 Alpha virt. eigenvalues -- 1.10760 1.11113 1.11708 1.12238 1.12313 Alpha virt. eigenvalues -- 1.13223 1.14132 1.14294 1.15353 1.16029 Alpha virt. eigenvalues -- 1.16186 1.16661 1.17324 1.17538 1.18016 Alpha virt. eigenvalues -- 1.18972 1.19220 1.19931 1.20426 1.20992 Alpha virt. eigenvalues -- 1.21945 1.22476 1.23051 1.23479 1.23812 Alpha virt. eigenvalues -- 1.24845 1.25510 1.25952 1.27102 1.27664 Alpha virt. eigenvalues -- 1.28113 1.28505 1.29044 1.29722 1.29948 Alpha virt. eigenvalues -- 1.31326 1.31740 1.32207 1.32719 1.32873 Alpha virt. eigenvalues -- 1.33303 1.33702 1.34911 1.36006 1.36107 Alpha virt. eigenvalues -- 1.36893 1.38343 1.39318 1.40524 1.41129 Alpha virt. eigenvalues -- 1.41356 1.42112 1.42628 1.42958 1.43362 Alpha virt. eigenvalues -- 1.43867 1.44223 1.44355 1.44990 1.45105 Alpha virt. eigenvalues -- 1.46088 1.46632 1.47142 1.48120 1.48432 Alpha virt. eigenvalues -- 1.49310 1.49895 1.51114 1.51478 1.51828 Alpha virt. eigenvalues -- 1.52978 1.53825 1.54226 1.54690 1.54835 Alpha virt. eigenvalues -- 1.55831 1.56645 1.57301 1.57954 1.58936 Alpha virt. eigenvalues -- 1.59294 1.59957 1.60731 1.62178 1.63057 Alpha virt. eigenvalues -- 1.63654 1.64406 1.65298 1.66460 1.68052 Alpha virt. eigenvalues -- 1.68607 1.69681 1.70080 1.70954 1.71910 Alpha virt. eigenvalues -- 1.73107 1.73444 1.74836 1.75128 1.76189 Alpha virt. eigenvalues -- 1.76771 1.78576 1.79081 1.79730 1.79853 Alpha virt. eigenvalues -- 1.81027 1.81281 1.82845 1.83184 1.83982 Alpha virt. eigenvalues -- 1.84010 1.85700 1.86166 1.87308 1.88754 Alpha virt. eigenvalues -- 1.89421 1.89654 1.90487 1.91722 1.93221 Alpha virt. eigenvalues -- 1.93746 1.97459 1.98018 1.98480 1.98989 Alpha virt. eigenvalues -- 1.99498 2.01373 2.02404 2.02876 2.03492 Alpha virt. eigenvalues -- 2.05230 2.06398 2.06844 2.07273 2.07731 Alpha virt. eigenvalues -- 2.08681 2.09195 2.10491 2.11369 2.11556 Alpha virt. eigenvalues -- 2.11909 2.13705 2.14245 2.14855 2.15686 Alpha virt. eigenvalues -- 2.16789 2.17234 2.18086 2.18780 2.21235 Alpha virt. eigenvalues -- 2.24019 2.25542 2.26604 2.27766 2.28009 Alpha virt. eigenvalues -- 2.30628 2.31906 2.33371 2.34521 2.35280 Alpha virt. eigenvalues -- 2.36433 2.37742 2.39300 2.40272 2.42309 Alpha virt. eigenvalues -- 2.44405 2.46480 2.47854 2.48316 2.48896 Alpha virt. eigenvalues -- 2.51032 2.51454 2.52222 2.54331 2.54538 Alpha virt. eigenvalues -- 2.56806 2.57018 2.58911 2.59755 2.60698 Alpha virt. eigenvalues -- 2.62099 2.63450 2.66041 2.67542 2.68032 Alpha virt. eigenvalues -- 2.69630 2.71253 2.72720 2.74823 2.76694 Alpha virt. eigenvalues -- 2.77278 2.78415 2.79399 2.80656 2.81198 Alpha virt. eigenvalues -- 2.82653 2.84738 2.85783 2.86540 2.86854 Alpha virt. eigenvalues -- 2.87176 2.88320 2.90230 2.90641 2.90889 Alpha virt. eigenvalues -- 2.91720 2.93581 2.93844 2.94010 2.95081 Alpha virt. eigenvalues -- 2.95688 2.96073 2.96169 2.98376 2.98451 Alpha virt. eigenvalues -- 2.99394 2.99889 3.00820 3.01288 3.02177 Alpha virt. eigenvalues -- 3.03277 3.05040 3.06114 3.07538 3.08850 Alpha virt. eigenvalues -- 3.09574 3.09711 3.11662 3.11948 3.12424 Alpha virt. eigenvalues -- 3.14963 3.15735 3.16346 3.17145 3.17577 Alpha virt. eigenvalues -- 3.19883 3.21580 3.21982 3.23503 3.24466 Alpha virt. eigenvalues -- 3.25035 3.26200 3.26593 3.26860 3.28228 Alpha virt. eigenvalues -- 3.29355 3.31133 3.31785 3.32269 3.32443 Alpha virt. eigenvalues -- 3.34800 3.34901 3.35443 3.36147 3.37420 Alpha virt. eigenvalues -- 3.38473 3.39267 3.39854 3.41193 3.42641 Alpha virt. eigenvalues -- 3.43115 3.43654 3.44381 3.44908 3.45156 Alpha virt. eigenvalues -- 3.45782 3.45962 3.46370 3.47019 3.47717 Alpha virt. eigenvalues -- 3.48084 3.48546 3.49009 3.49421 3.50626 Alpha virt. eigenvalues -- 3.50990 3.51793 3.51842 3.52282 3.52746 Alpha virt. eigenvalues -- 3.53533 3.54506 3.55190 3.56066 3.56603 Alpha virt. eigenvalues -- 3.57755 3.58133 3.58493 3.58955 3.59894 Alpha virt. eigenvalues -- 3.60356 3.61035 3.62197 3.62837 3.63180 Alpha virt. eigenvalues -- 3.63240 3.63752 3.64244 3.65249 3.65892 Alpha virt. eigenvalues -- 3.66515 3.67212 3.68128 3.68629 3.69078 Alpha virt. eigenvalues -- 3.69373 3.69609 3.70363 3.70919 3.71913 Alpha virt. eigenvalues -- 3.72301 3.73036 3.74657 3.75321 3.75666 Alpha virt. eigenvalues -- 3.76213 3.76656 3.77854 3.78058 3.79770 Alpha virt. eigenvalues -- 3.80643 3.80972 3.81692 3.82272 3.83877 Alpha virt. eigenvalues -- 3.85156 3.85675 3.86348 3.87411 3.88598 Alpha virt. eigenvalues -- 3.89589 3.91079 3.91277 3.91837 3.92460 Alpha virt. eigenvalues -- 3.93477 3.95452 3.95778 3.97316 3.97641 Alpha virt. eigenvalues -- 3.98426 3.99996 4.00142 4.02464 4.04341 Alpha virt. eigenvalues -- 4.04948 4.05531 4.06471 4.07767 4.08617 Alpha virt. eigenvalues -- 4.09336 4.11775 4.12239 4.13118 4.13343 Alpha virt. eigenvalues -- 4.14347 4.15153 4.16888 4.17678 4.18810 Alpha virt. eigenvalues -- 4.20092 4.21232 4.21782 4.24288 4.25039 Alpha virt. eigenvalues -- 4.26482 4.27449 4.29474 4.31420 4.37105 Alpha virt. eigenvalues -- 4.40122 4.46930 4.50342 4.53427 4.57565 Alpha virt. eigenvalues -- 4.59787 4.61731 4.64541 4.69275 4.71864 Alpha virt. eigenvalues -- 4.73915 4.76805 4.80126 4.86280 4.87151 Alpha virt. eigenvalues -- 4.88220 4.89765 4.91374 4.94238 4.95655 Alpha virt. eigenvalues -- 5.04549 5.06448 5.09109 5.10005 5.12455 Alpha virt. eigenvalues -- 5.12980 5.13697 5.16279 5.18821 5.19641 Alpha virt. eigenvalues -- 5.21667 5.23008 5.26956 5.27177 5.27639 Alpha virt. eigenvalues -- 5.31232 5.36890 5.37801 5.38300 5.40913 Alpha virt. eigenvalues -- 5.42943 5.47202 5.51621 5.57297 5.61993 Alpha virt. eigenvalues -- 5.66766 5.69021 5.70075 5.74336 5.82054 Alpha virt. eigenvalues -- 5.86347 5.97956 6.03113 6.48561 6.57491 Alpha virt. eigenvalues -- 6.61864 6.71721 6.89716 6.93742 7.08944 Alpha virt. eigenvalues -- 7.18765 7.29593 7.36439 7.59040 8.19478 Alpha virt. eigenvalues -- 8.23239 8.24793 8.25247 8.26111 8.28754 Alpha virt. eigenvalues -- 8.32889 8.34408 8.36370 8.42343 8.42813 Alpha virt. eigenvalues -- 8.43224 8.43948 8.47326 8.50923 8.51254 Alpha virt. eigenvalues -- 8.51740 8.53127 8.54855 8.57648 8.59284 Alpha virt. eigenvalues -- 8.60794 8.63935 8.65577 8.65974 8.66322 Alpha virt. eigenvalues -- 8.69038 8.70498 8.73028 8.75055 8.75710 Alpha virt. eigenvalues -- 8.78000 8.78188 8.79810 8.80298 8.83265 Alpha virt. eigenvalues -- 8.87107 8.90632 8.96011 9.08042 9.25012 Alpha virt. eigenvalues -- 9.31743 9.36443 9.37619 9.43759 9.46375 Alpha virt. eigenvalues -- 9.69368 9.76976 9.96144 9.98917 17.45242 Alpha virt. eigenvalues -- 17.87676 17.97618 23.81737 23.82638 23.95614 Alpha virt. eigenvalues -- 24.03581 24.06940 24.10041 24.15183 24.15765 Alpha virt. eigenvalues -- 24.17610 24.17954 24.18486 24.21207 24.21895 Alpha virt. eigenvalues -- 24.24149 24.27967 24.30178 24.32325 24.32389 Alpha virt. eigenvalues -- 24.34617 24.37686 24.38320 35.80045 35.81067 Alpha virt. eigenvalues -- 35.92179 35.92770 36.05565 50.36985 67.22347 Alpha virt. eigenvalues -- 67.25791 190.04658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.800825 0.000171 -0.002369 -0.151320 -0.002403 0.001639 2 F 0.000171 9.374635 0.000159 0.000767 -0.000377 0.000045 3 F -0.002369 0.000159 9.331134 -0.003634 0.000078 0.000088 4 O -0.151320 0.000767 -0.003634 8.473935 0.056293 -0.000635 5 H 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0.010712 -0.028045 -0.098157 -0.038596 0.008924 22 C -0.238432 0.000298 0.059780 -0.257029 0.031575 0.013152 23 C -4.779057 -0.000010 0.001079 0.132529 0.016610 -0.000461 24 C 3.220490 -0.000025 0.000775 -0.115370 0.095073 0.000839 25 C 0.601960 -0.000001 -0.000423 -0.004102 -0.000483 0.000014 26 C -0.674645 -0.000000 0.000074 0.001814 0.005470 -0.000003 27 C -0.266735 -0.000000 0.000005 0.000277 -0.000350 -0.000000 28 C -0.026581 -0.000000 -0.000006 -0.000030 0.000091 0.000000 29 C 0.009627 0.000000 -0.000009 0.000110 -0.000134 0.000000 30 C 0.688629 0.000001 0.000079 -0.004736 -0.001879 0.000011 31 C -0.012003 -0.000000 -0.000000 0.000002 -0.000034 0.000000 32 H 0.000068 0.000256 0.000135 -0.000221 -0.000432 0.000532 33 H -0.001659 -0.000058 0.000104 0.002141 -0.009973 0.014196 34 H 0.036266 -0.022450 -0.001004 0.002593 -0.028892 -0.000150 35 H -0.000066 -0.019249 -0.002561 -0.000190 0.001786 0.000219 36 H 0.093667 -0.000065 0.027476 -0.002291 0.009399 -0.000379 37 H -0.364503 0.000000 0.000012 0.004366 0.002788 -0.000011 38 H 0.032213 -0.000000 0.000002 -0.000323 -0.000192 0.000000 39 H -0.000844 0.000000 -0.000000 0.000005 -0.000001 -0.000000 40 H -0.001412 -0.000000 0.000002 0.000006 -0.000003 -0.000000 41 H 0.023161 0.000001 -0.000063 -0.000352 -0.000580 0.000004 42 H 0.020050 0.000027 -0.022501 0.005165 -0.000402 0.001587 43 H -0.027857 -0.000033 0.004108 -0.002165 -0.016353 0.000913 7 8 9 10 11 12 1 S -0.001369 0.020710 -0.036202 0.000003 0.000607 -0.016461 2 F -0.000419 0.001068 -0.000010 0.000000 -0.003824 -0.002642 3 F -0.007430 -0.009471 -0.001604 -0.000000 -0.000316 0.001714 4 O 0.009733 0.031884 0.008858 0.000000 -0.000336 0.002618 5 H 0.003289 -0.043822 0.005765 0.000000 -0.003380 0.022965 6 N 0.028026 -0.030390 -0.000015 -0.000000 0.318482 0.322810 7 N 7.204995 -0.070913 0.000040 -0.000000 0.290904 -0.141420 8 N -0.070913 6.622456 -0.000583 0.000000 0.025669 0.428311 9 N 0.000040 -0.000583 7.116040 -0.000019 -0.000157 0.001462 10 N -0.000000 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0.602019 -2.368123 -0.253916 -0.116209 0.342783 26 C 0.602019 9.610547 -0.731821 0.857424 -1.340850 0.246799 27 C -2.368123 -0.731821 10.766138 -0.453387 -1.625861 -0.598559 28 C -0.253916 0.857424 -0.453387 11.744056 -1.045107 0.808364 29 C -0.116209 -1.340850 -1.625861 -1.045107 10.605445 -1.764670 30 C 0.342783 0.246799 -0.598559 0.808364 -1.764670 9.372172 31 C -1.310588 -1.013583 1.419258 -5.992155 -0.212937 0.117051 32 H 0.000002 0.000001 0.000000 0.000000 -0.000000 -0.000003 33 H -0.000165 -0.000019 -0.000003 -0.000002 0.000002 -0.000066 34 H 0.000246 -0.000603 -0.000039 0.000000 0.000024 0.000842 35 H 0.000018 0.000004 -0.000000 0.000000 -0.000001 0.000002 36 H 0.043159 0.023612 0.002337 0.005889 -0.030399 0.015915 37 H -0.082954 -0.008249 -0.004090 -0.000182 0.056661 -0.092461 38 H -0.056868 0.490182 0.132951 0.060272 -0.167933 0.107195 39 H 0.102144 -0.010395 0.174331 -0.003846 0.119061 -0.051198 40 H 0.037636 0.006103 0.049218 0.013519 0.268711 -0.044962 41 H 0.000148 -0.010350 -0.027566 -0.012988 0.041043 0.394035 42 H -0.000738 -0.000007 -0.000391 0.000046 0.000331 0.002592 43 H -0.000955 0.001824 0.000972 -0.000172 -0.000169 -0.005883 31 32 33 34 35 36 1 S -0.012003 0.000068 -0.001659 0.036266 -0.000066 0.093667 2 F -0.000000 0.000256 -0.000058 -0.022450 -0.019249 -0.000065 3 F -0.000000 0.000135 0.000104 -0.001004 -0.002561 0.027476 4 O 0.000002 -0.000221 0.002141 0.002593 -0.000190 -0.002291 5 H -0.000034 -0.000432 -0.009973 -0.028892 0.001786 0.009399 6 N 0.000000 0.000532 0.014196 -0.000150 0.000219 -0.000379 7 N 0.000000 -0.023802 -0.008516 -0.004040 0.001719 -0.007558 8 N -0.000000 0.016934 -0.000368 0.034239 -0.002264 -0.007249 9 N 0.000235 -0.000003 0.000033 -0.000410 0.000082 -0.043424 10 N 0.157773 -0.000000 -0.000000 -0.000000 0.000000 0.000002 11 C 0.000000 0.331546 -0.027817 0.000333 -0.002621 -0.001963 12 C -0.000000 -0.018842 0.336363 0.004840 0.001186 -0.001371 13 C 0.000083 0.017357 0.029239 -0.057153 -0.003691 0.101634 14 C -0.000056 -0.016445 0.009603 -0.086342 0.010927 -0.330516 15 C 0.000168 0.002284 -0.024416 0.021953 0.011889 -0.135438 16 C 0.000069 -0.001174 0.007110 0.401287 -0.018448 -0.011876 17 C 0.000008 0.005013 0.015564 -0.111761 -0.102644 0.023162 18 C -0.000004 -0.002123 0.001163 -0.084673 0.375642 0.009551 19 C -0.000005 0.002570 -0.004539 0.065293 0.015786 0.051927 20 C -0.000250 -0.002185 -0.006104 0.045392 0.021418 0.151788 21 C 0.006378 0.001060 -0.002012 0.047735 -0.005516 0.174386 22 C -0.014330 0.000017 0.004164 -0.006631 0.000220 0.021377 23 C -0.064651 0.000048 0.001518 -0.014146 -0.000117 -0.089701 24 C 0.068687 0.000014 -0.001147 0.001784 0.000345 0.071908 25 C -1.310588 0.000002 -0.000165 0.000246 0.000018 0.043159 26 C -1.013583 0.000001 -0.000019 -0.000603 0.000004 0.023612 27 C 1.419258 0.000000 -0.000003 -0.000039 -0.000000 0.002337 28 C -5.992155 0.000000 -0.000002 0.000000 0.000000 0.005889 29 C -0.212937 -0.000000 0.000002 0.000024 -0.000001 -0.030399 30 C 0.117051 -0.000003 -0.000066 0.000842 0.000002 0.015915 31 C 14.349755 0.000000 0.000000 -0.000001 -0.000000 -0.000011 32 H 0.000000 0.423719 0.001137 0.000454 -0.000489 0.000287 33 H 0.000000 0.001137 0.431072 -0.002733 -0.000051 -0.000399 34 H -0.000001 0.000454 -0.002733 0.416466 -0.000554 -0.001465 35 H -0.000000 -0.000489 -0.000051 -0.000554 0.409573 -0.000591 36 H -0.000011 0.000287 -0.000399 -0.001465 -0.000591 0.609896 37 H -0.001208 0.000001 0.000253 -0.000528 -0.000003 -0.004319 38 H 0.031612 0.000000 -0.000022 0.000007 0.000000 0.002649 39 H -0.103030 -0.000000 0.000000 0.000000 -0.000000 -0.000197 40 H -0.055627 0.000000 0.000000 -0.000002 -0.000000 0.000429 41 H 0.008798 -0.000000 -0.000020 0.000154 0.000004 -0.009022 42 H -0.000013 -0.000009 0.007907 0.004718 0.000424 -0.015779 43 H 0.000025 0.000311 -0.005772 -0.005624 -0.000445 0.003155 37 38 39 40 41 42 1 S -0.364503 0.032213 -0.000844 -0.001412 0.023161 0.020050 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000027 3 F 0.000012 0.000002 -0.000000 0.000002 -0.000063 -0.022501 4 O 0.004366 -0.000323 0.000005 0.000006 -0.000352 0.005165 5 H 0.002788 -0.000192 -0.000001 -0.000003 -0.000580 -0.000402 6 N -0.000011 0.000000 -0.000000 -0.000000 0.000004 0.001587 7 N 0.000049 -0.000002 0.000000 0.000000 0.000015 -0.006479 8 N -0.000106 0.000004 -0.000000 -0.000001 0.000092 0.071333 9 N -0.002104 0.008028 -0.001347 -0.000228 -0.020736 0.001705 10 N 0.000104 -0.000767 -0.001271 -0.002115 -0.000327 0.000000 11 C 0.000010 -0.000001 0.000000 -0.000000 0.000017 0.009618 12 C 0.000046 -0.000023 0.000000 0.000001 -0.000081 -0.018805 13 C 0.001931 -0.000276 0.000011 0.000110 -0.003692 0.070205 14 C 0.046390 -0.016021 0.000835 0.001731 -0.024078 -0.087585 15 C 0.002732 -0.000373 0.000002 0.000276 -0.005849 -0.123030 16 C 0.005245 -0.000570 0.000016 0.000052 -0.000819 0.008712 17 C 0.001101 -0.000101 0.000002 0.000019 -0.000575 -0.007189 18 C -0.000108 0.000028 -0.000001 -0.000015 0.000215 0.019485 19 C 0.000401 -0.000093 0.000003 -0.000032 0.000682 0.008236 20 C -0.005074 0.000826 -0.000032 -0.000369 0.004972 0.152852 21 C 0.040127 -0.011893 0.001038 0.002663 -0.013203 0.079373 22 C 0.084750 -0.092194 0.013766 0.008599 -0.002284 0.056593 23 C 0.827168 -0.228673 0.040156 0.013651 -0.044851 -0.013900 24 C -0.350790 0.104444 0.025048 0.013817 0.048457 0.036728 25 C -0.082954 -0.056868 0.102144 0.037636 0.000148 -0.000738 26 C -0.008249 0.490182 -0.010395 0.006103 -0.010350 -0.000007 27 C -0.004090 0.132951 0.174331 0.049218 -0.027566 -0.000391 28 C -0.000182 0.060272 -0.003846 0.013519 -0.012988 0.000046 29 C 0.056661 -0.167933 0.119061 0.268711 0.041043 0.000331 30 C -0.092461 0.107195 -0.051198 -0.044962 0.394035 0.002592 31 C -0.001208 0.031612 -0.103030 -0.055627 0.008798 -0.000013 32 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.000009 33 H 0.000253 -0.000022 0.000000 0.000000 -0.000020 0.007907 34 H -0.000528 0.000007 0.000000 -0.000002 0.000154 0.004718 35 H -0.000003 0.000000 -0.000000 -0.000000 0.000004 0.000424 36 H -0.004319 0.002649 -0.000197 0.000429 -0.009022 -0.015779 37 H 0.623488 -0.065906 0.006902 -0.000133 -0.003412 0.000018 38 H -0.065906 0.446410 -0.025926 0.003341 -0.005316 -0.000038 39 H 0.006902 -0.025926 0.386643 -0.002593 0.002992 0.000000 40 H -0.000133 0.003341 -0.002593 0.374232 -0.013980 -0.000022 41 H -0.003412 -0.005316 0.002992 -0.013980 0.388021 0.000338 42 H 0.000018 -0.000038 0.000000 -0.000022 0.000338 0.469719 43 H 0.000186 0.000191 -0.000004 0.000024 -0.000449 -0.057901 43 1 S -0.027857 2 F -0.000033 3 F 0.004108 4 O -0.002165 5 H -0.016353 6 N 0.000913 7 N 0.016671 8 N -0.033655 9 N -0.005642 10 N 0.000000 11 C -0.015890 12 C -0.014527 13 C 0.448405 14 C 0.044826 15 C -0.034528 16 C -0.012809 17 C 0.015774 18 C -0.013693 19 C -0.013359 20 C -0.082817 21 C 0.037944 22 C -0.000170 23 C 0.044590 24 C -0.047386 25 C -0.000955 26 C 0.001824 27 C 0.000972 28 C -0.000172 29 C -0.000169 30 C -0.005883 31 C 0.000025 32 H 0.000311 33 H -0.005772 34 H -0.005624 35 H -0.000445 36 H 0.003155 37 H 0.000186 38 H 0.000191 39 H -0.000004 40 H 0.000024 41 H -0.000449 42 H -0.057901 43 H 0.472102 Mulliken charges: 1 1 S -1.076992 2 F -0.338799 3 F -0.333968 4 O -0.458561 5 H 0.280300 6 N -0.526359 7 N -0.353154 8 N 0.372924 9 N -0.347960 10 N -0.111134 11 C 0.075023 12 C 0.224433 13 C -0.955927 14 C 1.131186 15 C 0.848563 16 C -0.343169 17 C -0.122746 18 C 0.038793 19 C -0.408963 20 C -0.605964 21 C -0.436365 22 C 0.856024 23 C 1.299403 24 C -0.980988 25 C 0.426780 26 C -0.239001 27 C -0.439123 28 C 1.250984 29 C -0.447398 30 C -0.408294 31 C -1.379417 32 H 0.261984 33 H 0.234294 34 H 0.344573 35 H 0.308255 36 H 0.250410 37 H 0.281411 38 H 0.253155 39 H 0.327728 40 H 0.327352 41 H 0.287443 42 H 0.327029 43 H 0.306237 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.076992 2 F -0.338799 3 F -0.333968 4 O -0.178262 6 N -0.526359 7 N -0.353154 8 N 0.372924 9 N -0.347960 10 N -0.111134 11 C 0.337007 12 C 0.458727 13 C -0.322661 14 C 1.131186 15 C 0.848563 16 C 0.001404 17 C -0.122746 18 C 0.347048 19 C -0.408963 20 C -0.605964 21 C -0.185954 22 C 0.856024 23 C 1.580814 24 C -0.980988 25 C 0.426780 26 C 0.014155 27 C -0.111395 28 C 1.250984 29 C -0.120046 30 C -0.120851 31 C -1.379417 Electronic spatial extent (au): = 102093.5558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4375 Y= -11.1490 Z= 8.2624 Tot= 13.8837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.2286 YY= -349.1166 ZZ= -172.2482 XY= -13.3796 XZ= 42.5175 YZ= -32.1582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 51.6359 YY= -114.2521 ZZ= 62.6163 XY= -13.3796 XZ= 42.5175 YZ= -32.1582 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1155.8653 YYY= -6130.6908 ZZZ= -5267.2644 XYY= -622.8183 XXY= -1421.4363 XXZ= -1142.8313 XZZ= 100.8415 YZZ= -2319.9247 YYZ= -2105.8808 XYZ= 193.7654 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7460.8394 YYYY= -87169.4010 ZZZZ= -116182.3453 XXXY= -8506.4369 XXXZ= -5540.8473 YYYX= -11568.6131 YYYZ= -39432.3706 ZZZX= -874.3551 ZZZY= -53486.1315 XXYY= -12700.2597 XXZZ= -12383.5502 YYZZ= -36660.6455 XXYZ= -9023.4253 YYXZ= -1296.2320 ZZXY= -48.7800 N-N= 2.809452198726D+03 E-N=-9.731622251280D+03 KE= 1.749069296397D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM06L TD-FC\6-311++G(2d,3p)\C21H 13F2N5O1S1\JACOL\24-Mar-2023\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=methanol)\\isavuconazole_2113413_M06L_meth anol_UV\\0,1\S,0,2.17596,5.357288,7.775221\F,0,0.039405,7.367733,1.070 632\F,0,2.829272,10.167661,4.825037\O,0,2.569316,5.935558,5.0523\H,0,1 .619742,5.752633,5.048034\N,0,4.945932,6.168571,1.651673\N,0,4.79879,8 .215012,2.635925\N,0,4.641411,7.222429,3.554947\N,0,1.773143,7.738234, 8.786738\N,0,0.082699,9.097375,16.079639\C,0,4.981366,7.522587,1.52111 3\C,0,4.720373,6.019793,2.94624\C,0,4.279763,7.531728,4.917313\C,0,2.7 60206,7.335115,5.157145\C,0,1.972728,8.099986,4.047958\C,0,1.291156,7. 38284,3.062873\C,0,0.69746,8.074008,2.015477\C,0,0.724654,9.46792,1.93 9756\C,0,1.427005,10.159638,2.905721\C,0,2.046299,9.487051,3.925076\C, 0,2.370741,7.854589,6.483764\C,0,2.086706,7.135439,7.626892\C,0,1.8063 73,5.512884,9.416121\C,0,1.626387,6.854086,9.786585\C,0,1.295658,7.315 178,11.137539\C,0,1.202046,6.420518,12.213954\C,0,0.890006,6.872949,13 .484833\C,0,0.6651,8.241127,13.701847\C,0,0.757445,9.14512,12.631452\C ,0,1.070084,8.68143,11.36565\C,0,0.345096,8.711459,15.007977\H,0,5.156 253,8.019073,0.57646\H,0,4.611183,5.090758,3.486425\H,0,1.257476,6.300 169,3.066621\H,0,0.163144,9.958258,1.145703\H,0,2.3178,8.932536,6.5953 39\H,0,1.725756,4.634262,10.041732\H,0,1.37835,5.360113,12.066347\H,0, 0.820462,6.176377,14.312936\H,0,0.583393,10.202042,12.80172\H,0,1.1440 28,9.372112,10.532927\H,0,4.565397,8.563793,5.111502\H,0,4.819434,6.86 8569,5.59786\\Version=ES64L-G16RevA.03\HF=-1754.9839596\RMSD=2.464e-09 \PG=C01 [X(C21H13F2N5O1S1)]\\@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 16 hours 56 minutes 44.0 seconds. Elapsed time: 0 days 4 hours 14 minutes 26.3 seconds. File lengths (MBytes): RWF= 3986 Int= 0 D2E= 0 Chk= 333 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 17:04:54 2023.