Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_n-hexane_UV.com Output=isavuconazole_2113413_M06L_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-85797.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= 85799. 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 27-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n-he xane) ---------------------------------------------------------------------- 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=142,74=-53/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 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_n-hexane ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.20691 5.35056 7.78278 F 0.0418 7.35996 1.0851 F 2.84391 10.17093 4.82622 O 2.57898 5.93525 5.05804 H 1.62748 5.76569 5.06675 N 4.9175 6.18317 1.62423 N 4.77896 8.22317 2.62612 N 4.64267 7.22301 3.54008 N 1.78687 7.72881 8.79336 N 0.0436 9.11405 16.06896 C 4.94459 7.53847 1.50429 C 4.71467 6.02388 2.91884 C 4.29381 7.52697 4.90506 C 2.77795 7.33671 5.16305 C 1.9811 8.10057 4.05661 C 1.29878 7.3828 3.07271 C 0.7017 8.06631 2.02154 C 0.72231 9.46211 1.94679 C 1.42731 10.13134 2.9161 C 2.06046 9.4883 3.94151 C 2.39011 7.85346 6.48974 C 2.10793 7.13265 7.63486 C 1.82614 5.50518 9.42962 C 1.6392 6.84162 9.79458 C 1.29846 7.30849 11.14161 C 1.17531 6.41868 12.21875 C 0.8529 6.87741 13.48465 C 0.64629 8.24873 13.69928 C 0.76843 9.14718 12.62791 C 1.09102 8.67778 11.36631 C 0.31508 8.72504 15.00106 H 5.10004 8.04226 0.56047 H 4.61657 5.08943 3.4522 H 1.27676 6.29983 3.07221 H 0.15105 9.95991 1.16595 H 2.33 8.93069 6.60274 H 1.74636 4.62727 10.05618 H 1.33556 5.35483 12.07295 H 0.75992 6.18426 14.31375 H 0.60883 10.20696 12.79598 H 1.18817 9.36383 10.53192 H 4.58306 8.55854 5.09923 H 4.83643 6.85995 5.58094 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206912 5.350561 7.782782 2 9 0 0.041800 7.359959 1.085097 3 9 0 2.843913 10.170932 4.826216 4 8 0 2.578980 5.935250 5.058045 5 1 0 1.627482 5.765688 5.066746 6 7 0 4.917504 6.183170 1.624227 7 7 0 4.778961 8.223171 2.626120 8 7 0 4.642672 7.223009 3.540080 9 7 0 1.786867 7.728807 8.793361 10 7 0 0.043603 9.114053 16.068958 11 6 0 4.944593 7.538469 1.504294 12 6 0 4.714665 6.023879 2.918837 13 6 0 4.293807 7.526968 4.905062 14 6 0 2.777945 7.336711 5.163045 15 6 0 1.981104 8.100566 4.056615 16 6 0 1.298784 7.382798 3.072705 17 6 0 0.701699 8.066308 2.021540 18 6 0 0.722312 9.462107 1.946785 19 6 0 1.427307 10.131339 2.916102 20 6 0 2.060457 9.488297 3.941505 21 6 0 2.390105 7.853458 6.489740 22 6 0 2.107932 7.132647 7.634856 23 6 0 1.826142 5.505175 9.429622 24 6 0 1.639197 6.841623 9.794584 25 6 0 1.298460 7.308487 11.141605 26 6 0 1.175306 6.418681 12.218753 27 6 0 0.852904 6.877406 13.484654 28 6 0 0.646286 8.248729 13.699281 29 6 0 0.768431 9.147183 12.627906 30 6 0 1.091019 8.677782 11.366313 31 6 0 0.315078 8.725039 15.001064 32 1 0 5.100045 8.042264 0.560465 33 1 0 4.616573 5.089430 3.452195 34 1 0 1.276760 6.299827 3.072213 35 1 0 0.151048 9.959906 1.165949 36 1 0 2.330004 8.930686 6.602736 37 1 0 1.746363 4.627274 10.056180 38 1 0 1.335563 5.354828 12.072949 39 1 0 0.759918 6.184258 14.313745 40 1 0 0.608830 10.206964 12.795981 41 1 0 1.188172 9.363827 10.531922 42 1 0 4.583062 8.558537 5.099231 43 1 0 4.836433 6.859946 5.580936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320135 0.000000 3 F 5.690609 5.454299 0.000000 4 O 2.811492 4.924570 4.250287 0.000000 5 H 2.808010 4.572703 4.576432 0.966528 0.000000 6 N 6.779996 5.044599 5.518583 4.161882 4.780112 7 N 6.438827 5.055747 3.518324 3.998595 4.682702 8 N 5.238273 5.216677 3.685096 2.867292 3.680471 9 N 2.617969 7.911930 4.776982 4.218634 4.215080 10 N 9.354383 15.086184 11.634345 11.737680 11.609000 11 C 7.190358 4.923918 4.730527 4.560217 5.180448 12 C 5.513632 5.194553 4.933139 3.024106 3.769731 13 C 4.168111 5.718355 3.016447 2.344696 3.199615 14 C 3.336749 4.910875 2.854928 1.419403 1.949603 15 C 4.636576 3.624820 2.371316 2.459453 2.568476 16 C 5.209559 2.351832 3.638120 2.770536 2.588298 17 C 6.544682 1.345853 4.109103 4.157638 3.927239 18 C 7.291619 2.371630 3.646196 5.056271 4.921077 19 C 6.866454 3.598994 2.378419 4.849890 4.870754 20 C 5.647806 4.094370 1.364737 3.760275 3.912985 21 C 2.823121 5.913395 2.888588 2.401030 2.639183 22 C 1.790952 6.871675 4.202535 2.880208 2.948660 23 C 1.697343 8.732422 6.632985 4.456727 4.375159 24 C 2.567667 8.869922 6.100846 4.913197 4.848734 25 C 3.992549 10.134851 7.103953 6.366727 6.276336 26 C 4.677919 11.230723 8.456550 7.312985 7.195976 27 C 6.056066 12.435424 9.475230 8.653019 8.526257 28 C 6.770516 12.659895 9.341077 9.151964 9.035978 29 C 6.321297 11.702931 8.137693 8.420059 8.327282 30 C 5.015706 10.418297 6.933614 7.037738 6.960792 31 C 8.189611 13.985430 10.583626 10.572218 10.448485 32 H 8.232700 5.130947 5.274276 5.569875 6.127647 33 H 4.962725 5.629121 5.554450 2.728727 3.463923 34 H 4.894461 2.568586 4.529674 2.402545 2.094391 35 H 8.321966 2.603497 4.549023 6.102550 5.915027 36 H 3.771598 6.176358 2.226732 3.379452 3.587480 37 H 2.429730 9.531707 7.699953 5.233107 5.119040 38 H 4.377762 11.243988 8.830918 7.147857 7.024308 39 H 6.741092 13.300192 10.499991 9.436047 9.297035 40 H 7.160355 12.065312 8.277321 9.055644 8.972383 41 H 4.970101 9.724822 5.995663 6.607028 6.558029 42 H 4.810265 6.178424 2.387257 3.301466 4.066511 43 H 3.747099 6.591744 3.937304 2.494909 3.429163 6 7 8 9 10 6 N 0.000000 7 N 2.276969 0.000000 8 N 2.197110 1.361698 0.000000 9 N 7.974106 6.872546 6.000701 0.000000 10 N 15.524021 14.280307 13.479624 7.608692 0.000000 11 C 1.360865 1.324668 2.082089 7.945940 15.447706 12 C 1.320050 2.219618 1.352420 6.781505 14.293134 13 C 3.599815 2.431800 1.441275 4.630805 12.050545 14 C 4.293204 3.350502 2.474702 3.783539 11.383080 15 C 4.267946 3.144734 2.849712 4.755281 12.209728 16 C 4.078275 3.607949 3.380171 5.751856 13.171003 17 C 4.634337 4.124826 4.306784 6.866517 14.101802 18 C 5.334333 4.295679 4.787627 7.142353 14.142756 19 C 5.425722 3.867658 4.380217 6.359530 13.264506 20 C 4.945337 3.274301 3.458396 5.168284 12.299710 21 C 5.731564 4.557508 3.764574 2.384555 9.942665 22 C 6.702452 5.780231 4.816665 1.341873 8.906262 23 C 8.422612 7.899005 6.750593 2.313203 7.764163 24 C 8.828114 7.946928 6.948751 1.345864 6.861314 25 C 10.244233 9.244675 8.305073 2.435048 5.395697 26 C 11.238483 10.404860 9.380242 3.718030 4.834238 27 C 12.556778 11.624662 10.647832 4.858539 3.512291 28 C 12.973695 11.819245 10.965061 5.063526 2.593720 29 C 12.127701 10.815446 10.064828 4.213400 3.516719 30 C 10.759801 9.497292 8.716681 2.829283 4.837591 31 C 14.373002 13.165005 12.342541 6.457106 1.168515 32 H 2.149684 2.098274 3.123856 8.880089 16.347162 33 H 2.151347 3.244858 2.135548 6.595574 14.010437 34 H 3.919858 4.020406 3.521438 5.918930 13.354996 35 H 6.098595 5.154214 5.770770 8.113638 14.927381 36 H 6.247364 4.723499 4.200530 2.557020 9.740155 37 H 9.141924 8.793914 7.588544 3.349009 7.693119 38 H 11.076653 10.455953 9.340071 4.073714 5.636401 39 H 13.353254 12.526390 11.498984 5.823650 3.489639 40 H 12.631852 11.169221 10.528417 4.852834 3.496615 41 H 10.167179 8.757658 8.087183 2.460553 5.659611 42 H 4.222543 2.503423 2.053811 4.706778 11.884873 43 H 4.014990 3.254631 2.081935 4.513806 11.749503 11 12 13 14 15 11 C 0.000000 12 C 2.085133 0.000000 13 C 3.462496 2.526161 0.000000 14 C 4.256939 3.242049 1.549384 0.000000 15 C 3.951274 3.616562 2.529322 1.562888 0.000000 16 C 3.971910 3.679481 3.514040 2.561164 1.396005 17 C 4.306775 4.591356 4.637761 3.835644 2.404076 18 C 4.660884 5.357721 5.025111 4.368897 2.808867 19 C 4.592110 5.260984 4.353795 3.831830 2.394055 20 C 4.249714 4.482506 3.124597 2.576096 1.394756 21 C 5.610642 4.637056 2.498376 1.475658 2.479605 22 C 6.767210 5.501387 3.519277 2.569126 3.709011 23 C 8.756132 7.141634 5.536123 4.739634 5.969026 24 C 8.952103 7.576484 5.605718 4.795103 5.884397 25 C 10.306548 8.996365 6.922016 6.158965 7.161737 26 C 11.413198 9.958482 8.027666 7.293439 8.372487 27 C 12.677064 11.281764 9.266668 8.553708 9.573760 28 C 12.949812 11.735401 9.547965 8.845511 9.735743 29 C 11.990122 10.935896 8.642667 7.939780 8.719691 30 C 10.649295 9.567333 7.302738 6.566942 7.386279 31 C 14.317931 13.138982 10.917642 10.236200 11.088128 32 H 1.081105 3.127989 4.448716 5.203239 4.685537 33 H 3.146380 1.080411 2.855975 3.370138 4.046969 34 H 4.176793 3.452371 3.737350 2.774935 2.169749 35 H 5.381069 6.276267 6.087906 5.455137 3.893867 36 H 5.896478 5.263767 2.951109 2.194110 2.700660 37 H 9.583240 7.855125 6.436747 5.687528 6.936400 38 H 11.379361 9.780784 8.052826 7.331787 8.498083 39 H 13.543538 12.062739 10.139751 9.441181 10.505820 40 H 12.386359 11.485384 9.111972 8.438313 9.093765 41 H 9.946894 9.030530 6.684353 5.954949 6.644860 42 H 3.754306 3.346032 1.088809 2.180683 2.840241 43 H 4.134139 2.792957 1.093694 2.153906 3.466352 16 17 18 19 20 16 C 0.000000 17 C 1.388756 0.000000 18 C 2.433833 1.397951 0.000000 19 C 2.755997 2.364551 1.372758 0.000000 20 C 2.401684 2.748553 2.402129 1.365955 0.000000 21 C 3.617821 4.781300 5.099777 4.345873 3.045467 22 C 4.640099 5.861615 6.300832 5.632233 4.380888 23 C 6.649358 7.918551 8.536311 7.999150 6.785248 24 C 6.752215 7.924580 8.324396 7.627624 6.437459 25 C 8.069242 9.170932 9.461223 8.697356 7.561326 26 C 9.197552 10.340316 10.722918 10.019314 8.872365 27 C 10.433739 11.525595 11.824557 11.073044 9.967278 28 C 10.681746 11.679297 11.815212 10.974113 9.937334 29 C 9.731197 10.661508 10.685862 9.783753 8.788586 30 C 8.396671 9.372847 9.459314 8.580908 7.531568 31 C 12.043880 13.001979 13.081411 12.217244 11.222422 32 H 4.603893 4.634735 4.806494 4.837589 4.770905 33 H 4.051083 5.121993 6.045811 5.989963 5.111084 34 H 1.083195 2.134260 3.402060 3.837645 3.396497 35 H 3.405070 2.149643 1.088049 2.172846 3.401760 36 H 3.990049 4.938206 4.954287 3.980917 2.732350 37 H 7.520782 8.801916 9.496661 9.020934 7.817765 38 H 9.225964 10.429992 10.944634 10.328181 9.150487 39 H 11.317591 12.435586 12.794038 12.080195 10.963186 40 H 10.148598 10.985427 10.875327 9.914012 9.001414 41 H 7.718590 8.622460 8.598329 7.658131 6.649058 42 H 4.034309 4.977896 5.065545 4.147113 2.927169 43 H 4.368015 5.587543 6.074890 5.424527 4.159568 21 22 23 24 25 21 C 0.000000 22 C 1.382201 0.000000 23 C 3.804654 2.439110 0.000000 24 C 3.536901 2.229088 1.397941 0.000000 25 C 4.809213 3.603256 2.541902 1.465786 0.000000 26 C 6.029586 4.731982 3.006216 2.504131 1.402558 27 C 7.228035 5.988354 4.390159 3.773083 2.423681 28 C 7.427962 6.337136 5.210483 4.267608 2.801980 29 C 6.479246 5.548258 4.961048 3.755204 2.422978 30 C 5.113521 4.164772 3.789012 2.478369 1.403030 31 C 8.803864 7.746680 6.609978 5.692801 4.227184 32 H 6.521942 7.734801 9.788626 9.934181 11.267253 33 H 4.671583 5.287974 6.609764 7.222247 8.663782 34 H 3.915712 4.711915 6.430392 6.753901 8.132217 35 H 6.147621 7.325950 9.536187 9.294709 10.385581 36 H 1.084804 2.085074 4.469820 3.876763 4.929193 37 H 4.852027 3.502918 1.081503 2.232321 2.927058 38 H 6.207047 4.842919 2.692666 2.737462 2.164616 39 H 8.164484 6.879254 5.045061 4.650600 3.408283 40 H 6.962802 6.191603 5.909403 4.625533 3.407891 41 H 4.479408 3.770559 4.063406 2.666197 2.146695 42 H 2.690671 3.819532 5.972932 5.801765 6.990101 43 H 2.792402 3.426028 5.070467 5.289375 6.606019 26 27 28 29 30 26 C 0.000000 27 C 1.384513 0.000000 28 C 2.412654 1.403311 0.000000 29 C 2.788849 2.427559 1.403561 0.000000 30 C 2.416050 2.790237 2.413424 1.384203 0.000000 31 C 3.714907 2.450001 1.425205 2.452675 3.716952 32 H 12.407872 13.653928 13.874692 12.868833 11.543073 33 H 9.511139 10.863346 11.434471 10.745568 9.377583 34 H 9.147875 10.437058 10.822675 9.983842 8.630253 35 H 11.651346 12.717897 12.659297 11.507308 10.323508 36 H 6.259644 7.332024 7.325362 6.228006 4.928561 37 H 2.865653 4.197118 5.253312 5.291475 4.307266 38 H 1.085691 2.131693 3.390387 3.874477 3.406047 39 H 2.148603 1.084662 2.156970 3.408966 3.874874 40 H 3.873651 3.408783 2.156858 1.084831 2.148221 41 H 3.394031 3.874703 3.401360 2.148550 1.084576 42 H 8.177981 9.330359 9.463353 8.460429 7.175298 43 H 7.593364 8.850851 9.240864 8.452212 7.127639 31 32 33 34 35 31 C 0.000000 32 H 15.228033 0.000000 33 H 12.849003 4.161139 0.000000 34 H 12.210814 4.895148 3.572646 0.000000 35 H 13.891084 5.341960 6.992093 4.277528 0.000000 36 H 8.639105 6.706076 5.468963 4.527177 5.946915 37 H 6.579676 10.633811 7.215560 7.196788 10.488956 38 H 4.579691 12.406890 9.227831 9.050399 11.898423 39 H 2.669430 14.541032 11.577811 11.254000 13.692727 40 H 2.672973 13.212297 11.382333 10.500644 11.641660 41 H 4.598214 10.792555 8.952482 8.064937 9.442054 42 H 10.783771 4.597195 3.840385 4.488007 6.089112 43 H 10.614143 5.164542 2.777518 4.390751 7.145257 36 37 38 39 40 36 H 0.000000 37 H 5.548537 0.000000 38 H 6.610515 2.182991 0.000000 39 H 8.334728 4.639411 2.457740 0.000000 40 H 6.553443 6.319290 4.959248 4.302162 0.000000 41 H 4.114595 4.792999 4.297506 4.959359 2.484448 42 H 2.734098 6.933472 8.333231 10.254799 8.817698 43 H 3.407965 5.878875 7.527795 9.661081 9.007332 41 42 43 41 H 0.000000 42 H 6.456617 0.000000 43 H 6.640142 1.783661 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): 0.3460432 0.0570036 0.0542715 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 2810.0496791805 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.01D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.79D-07 NBFU= 981 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= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2833. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2833 1235. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2782 1268. Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 13 forward-backward iterations EnCoef did 18 forward-backward iterations EnCoef did 56 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00852 SCF Done: E(RM06L) = -1754.96676213 A.U. after 28 cycles NFock= 28 Conv=0.16D-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: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.14072882D+03 **** Warning!!: The smallest alpha delta epsilon is 0.10469790D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2833. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2833 1235. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2782 1268. 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 3 was old state 4 New state 4 was old state 3 New state 5 was old state 6 New state 6 was old state 7 New state 7 was old state 5 Iteration 2 Dimension 80 NMult 40 NNew 40 New state 1 was old state 2 New state 2 was old state 1 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 99 NMult 90 NNew 9 Iteration 5 Dimension 107 NMult 99 NNew 8 Iteration 6 Dimension 117 NMult 107 NNew 10 Iteration 7 Dimension 124 NMult 117 NNew 7 Iteration 8 Dimension 130 NMult 124 NNew 6 Iteration 9 Dimension 136 NMult 130 NNew 6 Iteration 10 Dimension 140 NMult 136 NNew 4 Iteration 11 Dimension 144 NMult 140 NNew 4 Iteration 12 Dimension 149 NMult 144 NNew 5 Iteration 13 Dimension 151 NMult 149 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 0.2625 -1.2757 2.7040 9.0076 0.2492 2 0.1136 -0.3434 0.9875 1.1061 0.0344 3 -0.3762 0.0944 0.0536 0.1533 0.0072 4 -0.2858 -0.1070 1.6043 2.6669 0.1304 5 0.1827 -0.1074 -0.1145 0.0580 0.0030 6 0.2164 -0.2465 -0.4121 0.2774 0.0147 7 0.0239 0.3208 0.0719 0.1086 0.0060 8 -0.1256 -0.0081 0.4515 0.2197 0.0137 9 -0.3520 -0.0895 0.8098 0.7877 0.0526 10 0.1226 -0.0322 -0.0283 0.0169 0.0012 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0104 0.0503 -0.1069 0.0141 0.2258 2 -0.0045 0.0153 -0.0443 0.0022 0.0316 3 0.0263 -0.0063 -0.0041 0.0007 0.0070 4 0.0195 0.0077 -0.1122 0.0130 0.1184 5 -0.0141 0.0081 0.0087 0.0003 0.0029 6 -0.0167 0.0186 0.0316 0.0016 0.0136 7 -0.0019 -0.0253 -0.0054 0.0007 0.0054 8 0.0114 0.0006 -0.0409 0.0018 0.0128 9 0.0336 0.0086 -0.0775 0.0072 0.0480 10 -0.0118 0.0033 0.0032 0.0002 0.0010 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -2.0729 0.5429 0.3848 2 -0.6894 0.1254 0.1930 3 0.1657 0.2575 -0.3152 4 -1.6349 0.8331 -0.2357 5 0.0383 -0.2044 0.2733 6 -0.2144 -0.2996 0.2340 7 0.4333 0.0276 -0.0391 8 -0.6261 0.2991 -0.1619 9 -1.2333 0.6994 -0.4154 10 -0.0468 -0.2362 0.6827 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0838 1.6065 -2.6337 0.0020 -0.3369 -1.1580 2 -0.0435 0.4534 -1.0374 0.0137 -0.1411 -0.5166 3 0.2581 -0.1884 -0.1487 0.3889 0.1462 -0.1026 4 0.2248 0.1636 -3.3103 0.2736 -0.0704 -1.5458 5 -0.1419 0.2394 0.2416 -0.1676 -0.0456 0.1690 6 -0.0707 0.5483 1.7774 -0.2245 -0.2439 0.7874 7 -0.0317 -0.5726 -0.3002 -0.1318 0.0319 -0.5330 8 0.0929 0.0093 -1.5124 0.1575 0.0555 -0.5400 9 0.4451 0.2162 -1.6340 0.4725 -0.1121 -0.9246 10 -0.0956 0.1134 0.0230 -0.1918 -0.0987 0.0134 <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 24.6863 -62.1210 169.3812 43.9822 88.28 2 -38.3242 -18.7149 4.1040 -17.6450 95.86 3 -4.9898 22.6335 22.5619 13.4019 70.41 4 12.9388 -23.6557 19.8464 3.0432 89.74 5 -1.6602 4.1479 -0.8372 0.5502 88.35 6 -3.2576 21.9435 29.2563 15.9807 72.10 7 4.3909 -1.3252 -14.2280 -3.7208 96.66 8 1.2312 -0.6782 -2.8848 -0.7773 90.58 9 9.1394 -12.8124 -18.6731 -7.4487 91.45 10 3.6709 10.4905 -1.2944 4.2890 77.66 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) 1 384.7797 489.7857 -735.8527 46.2375 2 55.3597 30.4496 -134.8051 -16.3319 3 44.0935 -17.1911 11.9436 12.9487 4 -330.4247 63.0237 267.4256 0.0082 5 -4.9425 -15.5174 22.1274 0.5558 6 32.8201 -52.2295 68.1752 16.2553 7 -7.3322 -6.2669 1.9888 -3.8701 8 -55.5993 1.7128 51.6860 -0.7335 9 -306.9907 44.2532 237.9062 -8.2771 10 4.0613 -5.3826 13.6816 4.1201 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0027 -0.0641 -0.2890 0.3558 0.2372 2 -0.0005 -0.0053 -0.0437 0.0495 0.0330 3 -0.0099 -0.0006 -0.0002 0.0107 0.0071 4 -0.0056 -0.0008 -0.1799 0.1863 0.1242 5 -0.0026 -0.0009 -0.0010 0.0044 0.0030 6 -0.0036 -0.0046 -0.0130 0.0212 0.0141 7 -0.0000 -0.0081 -0.0004 0.0085 0.0057 8 -0.0014 -0.0000 -0.0185 0.0199 0.0133 9 -0.0118 -0.0008 -0.0627 0.0753 0.0502 10 -0.0014 -0.0001 -0.0001 0.0016 0.0011 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 1.1292 eV 1097.96 nm f=0.2492 =0.000 107 ->109 -0.15009 108 ->109 0.85449 108 <-109 -0.51019 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.92526394 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 1.2699 eV 976.31 nm f=0.0344 =0.000 107 ->109 0.69061 108 ->109 0.19077 108 <-109 -0.12086 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.9248 eV 644.15 nm f=0.0072 =0.000 105 ->109 0.69923 106 ->109 0.10126 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 1.9956 eV 621.28 nm f=0.1304 =0.000 104 ->109 0.29909 106 ->109 0.61594 108 ->110 0.12989 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.1229 eV 584.03 nm f=0.0030 =0.000 103 ->109 0.70177 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.1668 eV 572.20 nm f=0.0147 =0.000 104 ->109 0.57216 106 ->109 -0.20113 108 ->110 -0.33873 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.2604 eV 548.51 nm f=0.0060 =0.000 104 ->109 0.25910 106 ->109 -0.23864 108 ->110 0.60029 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 2.5447 eV 487.22 nm f=0.0137 =0.000 102 ->109 0.70518 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 2.7242 eV 455.13 nm f=0.0526 =0.000 101 ->109 0.70401 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 2.9221 eV 424.30 nm f=0.0012 =0.000 100 ->109 0.70683 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60843 -24.52522 -24.52168 -19.01930 -14.27310 Alpha occ. eigenvalues -- -14.21120 -14.20688 -14.18647 -14.17613 -10.17439 Alpha occ. eigenvalues -- -10.15500 -10.14864 -10.14277 -10.13657 -10.12821 Alpha occ. eigenvalues -- -10.12578 -10.12235 -10.11809 -10.11079 -10.10660 Alpha occ. eigenvalues -- -10.10349 -10.10079 -10.09735 -10.09625 -10.09467 Alpha occ. eigenvalues -- -10.09350 -10.08690 -10.07511 -10.07103 -10.05964 Alpha occ. eigenvalues -- -7.96464 -5.87561 -5.87158 -5.86837 -1.21556 Alpha occ. eigenvalues -- -1.20815 -1.05981 -1.04890 -0.96763 -0.88625 Alpha occ. eigenvalues -- -0.88527 -0.86240 -0.84880 -0.82374 -0.80872 Alpha occ. eigenvalues -- -0.80588 -0.78429 -0.75456 -0.75121 -0.72700 Alpha occ. eigenvalues -- -0.72092 -0.69442 -0.64931 -0.63763 -0.61294 Alpha occ. eigenvalues -- -0.60504 -0.59375 -0.58845 -0.57747 -0.56721 Alpha occ. eigenvalues -- -0.55512 -0.54549 -0.52659 -0.52020 -0.51317 Alpha occ. eigenvalues -- -0.50325 -0.49114 -0.47969 -0.47482 -0.46980 Alpha occ. eigenvalues -- -0.45766 -0.44385 -0.43845 -0.43717 -0.43072 Alpha occ. eigenvalues -- -0.42969 -0.42231 -0.41901 -0.41186 -0.40910 Alpha occ. eigenvalues -- -0.40353 -0.40049 -0.39782 -0.39307 -0.39040 Alpha occ. eigenvalues -- -0.38047 -0.36680 -0.36536 -0.35247 -0.35156 Alpha occ. eigenvalues -- -0.34604 -0.34050 -0.33938 -0.33118 -0.31931 Alpha occ. eigenvalues -- -0.31123 -0.30868 -0.30454 -0.29673 -0.28508 Alpha occ. eigenvalues -- -0.27844 -0.27287 -0.25786 -0.25590 -0.25022 Alpha occ. eigenvalues -- -0.24875 -0.22564 -0.19046 Alpha virt. eigenvalues -- -0.17999 -0.11164 -0.07029 -0.05591 -0.04331 Alpha virt. eigenvalues -- -0.03786 -0.03392 -0.03223 -0.01869 -0.01557 Alpha virt. eigenvalues -- -0.01326 -0.00988 -0.00332 0.00122 0.00541 Alpha virt. eigenvalues -- 0.00829 0.01143 0.01447 0.01760 0.02167 Alpha virt. eigenvalues -- 0.02544 0.02717 0.03162 0.03524 0.03726 Alpha virt. eigenvalues -- 0.03979 0.04253 0.04687 0.05112 0.05305 Alpha virt. eigenvalues -- 0.05438 0.05919 0.06242 0.06679 0.06818 Alpha virt. eigenvalues -- 0.07145 0.07241 0.07568 0.07893 0.07986 Alpha virt. eigenvalues -- 0.08369 0.08575 0.08776 0.08870 0.09277 Alpha virt. eigenvalues -- 0.09588 0.09781 0.09968 0.10117 0.10635 Alpha virt. eigenvalues -- 0.10770 0.11291 0.11425 0.11512 0.11618 Alpha virt. eigenvalues -- 0.11704 0.11906 0.11997 0.12304 0.12498 Alpha virt. eigenvalues -- 0.12729 0.12764 0.12992 0.13152 0.13290 Alpha virt. eigenvalues -- 0.13485 0.13559 0.13972 0.14028 0.14171 Alpha virt. eigenvalues -- 0.14505 0.14764 0.14933 0.15157 0.15359 Alpha virt. eigenvalues -- 0.15773 0.15850 0.16035 0.16487 0.16559 Alpha virt. eigenvalues -- 0.16833 0.16976 0.17301 0.17523 0.17886 Alpha virt. eigenvalues -- 0.17908 0.18328 0.18434 0.18781 0.18871 Alpha virt. eigenvalues -- 0.19176 0.19380 0.19536 0.19809 0.20104 Alpha virt. eigenvalues -- 0.20554 0.20628 0.21008 0.21136 0.21367 Alpha virt. eigenvalues -- 0.21800 0.21991 0.22125 0.22509 0.22720 Alpha virt. eigenvalues -- 0.22754 0.23136 0.23192 0.23394 0.23715 Alpha virt. eigenvalues -- 0.24126 0.24181 0.24542 0.24640 0.24748 Alpha virt. eigenvalues -- 0.24953 0.25176 0.25325 0.25585 0.26049 Alpha virt. eigenvalues -- 0.26230 0.26394 0.26683 0.26855 0.27006 Alpha virt. eigenvalues -- 0.27107 0.27318 0.27415 0.27601 0.27692 Alpha virt. eigenvalues -- 0.28469 0.28626 0.28940 0.29091 0.29249 Alpha virt. eigenvalues -- 0.29476 0.29712 0.30140 0.30346 0.30496 Alpha virt. eigenvalues -- 0.30758 0.31045 0.31337 0.31476 0.32124 Alpha virt. eigenvalues -- 0.32388 0.32496 0.32813 0.33497 0.33835 Alpha virt. eigenvalues -- 0.34046 0.34239 0.34311 0.34711 0.35016 Alpha virt. eigenvalues -- 0.35456 0.35670 0.35899 0.36215 0.36465 Alpha virt. eigenvalues -- 0.36910 0.37034 0.37224 0.37975 0.38474 Alpha virt. eigenvalues -- 0.38555 0.38930 0.39090 0.39514 0.39892 Alpha virt. eigenvalues -- 0.40097 0.40853 0.41004 0.41129 0.41419 Alpha virt. eigenvalues -- 0.41835 0.42211 0.42740 0.43074 0.43239 Alpha virt. eigenvalues -- 0.43573 0.43873 0.44352 0.44420 0.44650 Alpha virt. eigenvalues -- 0.45199 0.45653 0.45926 0.46486 0.46685 Alpha virt. eigenvalues -- 0.46794 0.47000 0.47589 0.48164 0.48349 Alpha virt. eigenvalues -- 0.48756 0.49032 0.49413 0.49791 0.49917 Alpha virt. eigenvalues -- 0.50470 0.50641 0.51086 0.51271 0.51907 Alpha virt. eigenvalues -- 0.52027 0.52671 0.52938 0.53402 0.54219 Alpha virt. eigenvalues -- 0.54693 0.55084 0.55490 0.55528 0.55757 Alpha virt. eigenvalues -- 0.55929 0.56453 0.56757 0.57023 0.57186 Alpha virt. eigenvalues -- 0.57652 0.57909 0.58084 0.58585 0.59097 Alpha virt. eigenvalues -- 0.59474 0.59576 0.60088 0.60455 0.60798 Alpha virt. eigenvalues -- 0.61300 0.61925 0.62153 0.62549 0.62707 Alpha virt. eigenvalues -- 0.63301 0.63478 0.63496 0.64364 0.64915 Alpha virt. eigenvalues -- 0.65242 0.65510 0.66026 0.66060 0.66536 Alpha virt. eigenvalues -- 0.66661 0.66866 0.67195 0.67418 0.67630 Alpha virt. eigenvalues -- 0.68242 0.68656 0.69141 0.69580 0.70122 Alpha virt. eigenvalues -- 0.70254 0.70787 0.71161 0.71284 0.71722 Alpha virt. eigenvalues -- 0.71894 0.72179 0.72467 0.73098 0.73380 Alpha virt. eigenvalues -- 0.73592 0.73755 0.74045 0.74078 0.74875 Alpha virt. eigenvalues -- 0.75270 0.75583 0.75866 0.76284 0.76524 Alpha virt. eigenvalues -- 0.76845 0.77269 0.77392 0.77883 0.78450 Alpha virt. eigenvalues -- 0.78950 0.79208 0.79717 0.79881 0.80524 Alpha virt. eigenvalues -- 0.80965 0.81144 0.81609 0.81878 0.82117 Alpha virt. eigenvalues -- 0.82330 0.83404 0.83675 0.83844 0.84407 Alpha virt. eigenvalues -- 0.85087 0.85254 0.85707 0.85879 0.86178 Alpha virt. eigenvalues -- 0.86577 0.86990 0.87121 0.87265 0.87577 Alpha virt. eigenvalues -- 0.87699 0.88336 0.88942 0.89065 0.89541 Alpha virt. eigenvalues -- 0.89845 0.89951 0.90403 0.90602 0.90848 Alpha virt. eigenvalues -- 0.91501 0.91763 0.92150 0.92838 0.93100 Alpha virt. eigenvalues -- 0.93277 0.93656 0.93974 0.94451 0.94900 Alpha virt. eigenvalues -- 0.95184 0.95399 0.95625 0.96051 0.96220 Alpha virt. eigenvalues -- 0.97142 0.97651 0.98444 0.98937 0.98975 Alpha virt. eigenvalues -- 0.99544 0.99926 1.00228 1.00762 1.01472 Alpha virt. eigenvalues -- 1.02106 1.02545 1.02819 1.03478 1.03797 Alpha virt. eigenvalues -- 1.04020 1.04769 1.05163 1.05421 1.06178 Alpha virt. eigenvalues -- 1.06876 1.07395 1.08014 1.08544 1.09493 Alpha virt. eigenvalues -- 1.09546 1.10251 1.10821 1.11486 1.11786 Alpha virt. eigenvalues -- 1.12431 1.12992 1.13681 1.13764 1.15150 Alpha virt. eigenvalues -- 1.15871 1.16010 1.16151 1.16839 1.17184 Alpha virt. eigenvalues -- 1.17887 1.18732 1.18963 1.19358 1.20269 Alpha virt. eigenvalues -- 1.20843 1.21647 1.21928 1.22515 1.23148 Alpha virt. eigenvalues -- 1.23579 1.24395 1.25087 1.25613 1.26673 Alpha virt. eigenvalues -- 1.27202 1.27764 1.28176 1.28616 1.29499 Alpha virt. eigenvalues -- 1.29588 1.30974 1.31428 1.31835 1.32434 Alpha virt. eigenvalues -- 1.32808 1.32941 1.33410 1.34582 1.35598 Alpha virt. eigenvalues -- 1.35939 1.36764 1.38471 1.39106 1.40298 Alpha virt. eigenvalues -- 1.40699 1.41201 1.42106 1.42447 1.42833 Alpha virt. eigenvalues -- 1.43080 1.43696 1.43967 1.44380 1.44662 Alpha virt. eigenvalues -- 1.44998 1.45828 1.46531 1.47022 1.47921 Alpha virt. eigenvalues -- 1.48260 1.49154 1.49673 1.50902 1.51243 Alpha virt. eigenvalues -- 1.51845 1.52500 1.53508 1.54116 1.54277 Alpha virt. eigenvalues -- 1.54538 1.55585 1.56526 1.57137 1.57980 Alpha virt. eigenvalues -- 1.58900 1.59329 1.59566 1.60401 1.61944 Alpha virt. eigenvalues -- 1.62737 1.63802 1.64044 1.64979 1.66719 Alpha virt. eigenvalues -- 1.67670 1.67988 1.69327 1.70021 1.71080 Alpha virt. eigenvalues -- 1.71582 1.72622 1.73512 1.74316 1.74965 Alpha virt. eigenvalues -- 1.75602 1.76675 1.78303 1.78805 1.79321 Alpha virt. eigenvalues -- 1.79697 1.80605 1.80890 1.82497 1.82782 Alpha virt. eigenvalues -- 1.83485 1.83663 1.85669 1.86126 1.87866 Alpha virt. eigenvalues -- 1.88319 1.88762 1.89005 1.90807 1.91215 Alpha virt. eigenvalues -- 1.92829 1.93219 1.97161 1.97505 1.98107 Alpha virt. eigenvalues -- 1.98988 1.99074 2.00727 2.02641 2.02772 Alpha virt. eigenvalues -- 2.03698 2.05136 2.06443 2.07148 2.07519 Alpha virt. eigenvalues -- 2.08036 2.08673 2.08965 2.10326 2.10582 Alpha virt. eigenvalues -- 2.11495 2.11869 2.13653 2.14004 2.14945 Alpha virt. eigenvalues -- 2.15638 2.16720 2.17336 2.17741 2.18829 Alpha virt. eigenvalues -- 2.20897 2.23840 2.25765 2.26265 2.27604 Alpha virt. eigenvalues -- 2.28317 2.29874 2.32222 2.33000 2.34567 Alpha virt. eigenvalues -- 2.35277 2.35876 2.37261 2.39570 2.40274 Alpha virt. eigenvalues -- 2.41933 2.44093 2.45872 2.47426 2.48111 Alpha virt. eigenvalues -- 2.48857 2.50526 2.50952 2.51810 2.53893 Alpha virt. eigenvalues -- 2.54493 2.56624 2.56973 2.58865 2.59697 Alpha virt. eigenvalues -- 2.60281 2.61484 2.63133 2.65776 2.66868 Alpha virt. eigenvalues -- 2.67592 2.69008 2.70986 2.72360 2.74643 Alpha virt. eigenvalues -- 2.76283 2.77090 2.77881 2.78778 2.80217 Alpha virt. eigenvalues -- 2.81695 2.82206 2.84150 2.85375 2.86024 Alpha virt. eigenvalues -- 2.86662 2.87138 2.87977 2.89651 2.90186 Alpha virt. eigenvalues -- 2.90808 2.91437 2.93202 2.93530 2.94035 Alpha virt. eigenvalues -- 2.94717 2.95791 2.96204 2.96383 2.97988 Alpha virt. eigenvalues -- 2.98309 2.99181 2.99754 3.00869 3.01216 Alpha virt. eigenvalues -- 3.02207 3.03245 3.04812 3.06056 3.07523 Alpha virt. eigenvalues -- 3.08584 3.09206 3.09696 3.11258 3.11416 Alpha virt. eigenvalues -- 3.12140 3.14531 3.15247 3.16423 3.16954 Alpha virt. eigenvalues -- 3.17259 3.19896 3.21068 3.21585 3.23021 Alpha virt. eigenvalues -- 3.24055 3.24341 3.25300 3.26280 3.26434 Alpha virt. eigenvalues -- 3.27911 3.28722 3.30723 3.31356 3.31989 Alpha virt. eigenvalues -- 3.32254 3.34515 3.34699 3.35406 3.36062 Alpha virt. eigenvalues -- 3.37093 3.38061 3.38929 3.39446 3.40941 Alpha virt. eigenvalues -- 3.42356 3.42574 3.43139 3.43889 3.44176 Alpha virt. eigenvalues -- 3.44727 3.45451 3.45789 3.45899 3.46534 Alpha virt. eigenvalues -- 3.47501 3.47637 3.48174 3.48533 3.49129 Alpha virt. eigenvalues -- 3.50412 3.50739 3.51372 3.51637 3.52110 Alpha virt. eigenvalues -- 3.52353 3.52971 3.54380 3.55144 3.55805 Alpha virt. eigenvalues -- 3.56674 3.57565 3.57808 3.58256 3.58779 Alpha virt. eigenvalues -- 3.59457 3.60026 3.60788 3.61688 3.62472 Alpha virt. eigenvalues -- 3.62611 3.62852 3.63406 3.63782 3.64752 Alpha virt. eigenvalues -- 3.65549 3.66235 3.66932 3.67661 3.68268 Alpha virt. eigenvalues -- 3.68600 3.68993 3.69233 3.70039 3.70752 Alpha virt. eigenvalues -- 3.71455 3.71971 3.72671 3.74306 3.74873 Alpha virt. eigenvalues -- 3.75317 3.75896 3.76351 3.77431 3.77978 Alpha virt. eigenvalues -- 3.79285 3.80086 3.80629 3.81719 3.82017 Alpha virt. eigenvalues -- 3.83326 3.84662 3.85489 3.85862 3.87500 Alpha virt. eigenvalues -- 3.88574 3.89285 3.90671 3.90871 3.91662 Alpha virt. eigenvalues -- 3.92398 3.93133 3.94934 3.95842 3.97304 Alpha virt. eigenvalues -- 3.97397 3.98356 3.99734 3.99921 4.02342 Alpha virt. eigenvalues -- 4.04187 4.04767 4.05282 4.06101 4.07693 Alpha virt. eigenvalues -- 4.08759 4.08997 4.11104 4.12019 4.12838 Alpha virt. eigenvalues -- 4.13001 4.14021 4.15465 4.16687 4.17370 Alpha virt. eigenvalues -- 4.18569 4.19842 4.20895 4.21693 4.24108 Alpha virt. eigenvalues -- 4.24616 4.26021 4.27261 4.29106 4.31294 Alpha virt. eigenvalues -- 4.36878 4.40059 4.47022 4.50072 4.53508 Alpha virt. eigenvalues -- 4.57580 4.59092 4.61019 4.64571 4.69729 Alpha virt. eigenvalues -- 4.71761 4.74101 4.76303 4.80751 4.85657 Alpha virt. eigenvalues -- 4.86805 4.88426 4.89947 4.90907 4.94254 Alpha virt. eigenvalues -- 4.95115 5.05148 5.06996 5.08976 5.09663 Alpha virt. eigenvalues -- 5.12640 5.13269 5.14053 5.16806 5.19166 Alpha virt. eigenvalues -- 5.19901 5.21840 5.23379 5.27226 5.27550 Alpha virt. eigenvalues -- 5.27727 5.31357 5.36802 5.37740 5.38050 Alpha virt. eigenvalues -- 5.41038 5.42799 5.47297 5.52138 5.57802 Alpha virt. eigenvalues -- 5.62571 5.66358 5.68928 5.70502 5.74036 Alpha virt. eigenvalues -- 5.82360 5.86553 5.96618 6.03159 6.48505 Alpha virt. eigenvalues -- 6.57227 6.61697 6.71545 6.90401 6.94802 Alpha virt. eigenvalues -- 7.08134 7.17957 7.28537 7.35412 7.58177 Alpha virt. eigenvalues -- 8.18884 8.24513 8.24819 8.25960 8.26704 Alpha virt. eigenvalues -- 8.29803 8.33987 8.34385 8.35052 8.42700 Alpha virt. eigenvalues -- 8.42803 8.43773 8.44703 8.47880 8.51048 Alpha virt. eigenvalues -- 8.52041 8.52493 8.53627 8.55628 8.57556 Alpha virt. eigenvalues -- 8.58606 8.60765 8.64605 8.66162 8.66438 Alpha virt. eigenvalues -- 8.66630 8.69294 8.70726 8.74927 8.76098 Alpha virt. eigenvalues -- 8.76703 8.77568 8.78760 8.79770 8.81191 Alpha virt. eigenvalues -- 8.84861 8.87371 8.91180 8.96357 9.07382 Alpha virt. eigenvalues -- 9.24965 9.31692 9.36201 9.37259 9.44008 Alpha virt. eigenvalues -- 9.46692 9.69590 9.77177 9.96283 9.99163 Alpha virt. eigenvalues -- 17.45012 17.87293 17.97510 23.81003 23.81734 Alpha virt. eigenvalues -- 23.95298 24.03034 24.06996 24.09791 24.14846 Alpha virt. eigenvalues -- 24.15574 24.17187 24.17753 24.18711 24.20713 Alpha virt. eigenvalues -- 24.21951 24.24149 24.27791 24.29792 24.31590 Alpha virt. eigenvalues -- 24.31949 24.34480 24.37562 24.38470 35.80465 Alpha virt. eigenvalues -- 35.81615 35.92008 35.93124 36.05800 50.36238 Alpha virt. eigenvalues -- 67.22357 67.25729 190.03914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.981256 0.000239 -0.002397 -0.171011 -0.017149 0.001598 2 F 0.000239 9.340183 0.000180 0.000964 -0.000942 0.000029 3 F -0.002397 0.000180 9.294247 -0.003395 -0.000137 0.000047 4 O -0.171011 0.000964 -0.003395 8.456811 0.072693 -0.001388 5 H -0.017149 -0.000942 -0.000137 0.072693 0.685673 0.000417 6 N 0.001598 0.000029 0.000047 -0.001388 0.000417 6.735815 7 N -0.001039 -0.000599 -0.007186 0.005532 0.006252 0.022813 8 N 0.021528 0.001401 -0.011027 0.040380 -0.050473 -0.023310 9 N -0.011836 -0.000009 -0.002180 0.007441 0.006380 -0.000005 10 N 0.000031 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.002702 -0.004345 -0.000467 0.002908 -0.005068 0.325852 12 C -0.019990 -0.002422 0.001754 -0.003050 0.025550 0.349593 13 C -0.164904 -0.000283 0.043235 -0.048959 -0.082814 -0.041940 14 C -1.267670 0.009741 -0.167898 0.454426 -0.362527 0.057632 15 C -0.288863 -0.052193 -0.293981 -0.195408 0.351316 -0.032795 16 C -0.129898 -0.141897 0.002017 0.027351 -0.103105 0.008342 17 C -0.029895 0.530758 -0.018559 0.135465 -0.152708 0.003826 18 C -0.016810 -0.302930 0.054630 0.015695 0.089404 -0.004292 19 C 0.055427 0.059947 -0.049701 -0.004648 -0.061724 0.004944 20 C 0.205426 -0.087589 0.399285 -0.043162 0.236623 0.027097 21 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8.552640 0.834389 -2.505898 -0.123781 -0.026148 0.305654 26 C 0.834389 10.215113 -0.790405 1.099823 -1.461253 0.344257 27 C -2.505898 -0.790405 10.961705 -0.799796 -1.751067 -0.556688 28 C -0.123781 1.099823 -0.799796 13.677768 -1.110356 0.979422 29 C -0.026148 -1.461253 -1.751067 -1.110356 10.978100 -2.052300 30 C 0.305654 0.344257 -0.556688 0.979422 -2.052300 9.487805 31 C -1.532870 -1.237260 1.820463 -7.980375 -0.370654 0.120063 32 H 0.000004 0.000002 0.000000 -0.000000 -0.000000 -0.000003 33 H -0.000185 -0.000007 -0.000001 -0.000004 0.000001 -0.000106 34 H 0.000416 -0.000497 -0.000034 0.000001 -0.000003 0.000749 35 H 0.000009 0.000001 -0.000000 0.000001 0.000000 0.000003 36 H 0.049494 0.031209 0.004148 0.006283 -0.035465 0.007849 37 H -0.103261 -0.054253 -0.006794 -0.009617 0.063313 -0.099679 38 H -0.053319 0.539865 0.151370 0.104146 -0.188836 0.121865 39 H 0.099835 -0.020921 0.174441 -0.031792 0.128195 -0.059351 40 H 0.036360 0.004088 0.053459 0.001267 0.262567 -0.043340 41 H -0.005194 -0.019016 -0.036654 -0.008121 0.064744 0.397413 42 H -0.001872 -0.000762 -0.000403 0.000091 0.000513 0.002986 43 H -0.000476 0.003240 0.001002 -0.000292 -0.000204 -0.006293 31 32 33 34 35 36 1 S -0.018000 0.000138 -0.001659 0.037012 -0.000260 0.076320 2 F -0.000000 0.000291 -0.000013 -0.020248 -0.016559 -0.000087 3 F -0.000000 0.000139 0.000097 -0.000873 -0.002798 0.032014 4 O 0.000003 -0.000104 -0.001113 0.000686 -0.000383 -0.000556 5 H 0.000020 -0.000660 -0.010044 -0.031611 0.002294 0.007012 6 N 0.000000 -0.000031 0.010722 -0.000989 0.000272 -0.000389 7 N 0.000000 -0.028658 -0.008974 -0.003693 0.002278 -0.006186 8 N -0.000000 0.021612 0.008322 0.035629 -0.002628 -0.011171 9 N -0.002421 -0.000007 0.000004 -0.000530 0.000090 -0.042767 10 N -0.064890 -0.000000 -0.000000 0.000000 -0.000000 0.000002 11 C -0.000000 0.334159 -0.029036 0.000678 -0.002523 -0.002427 12 C 0.000000 -0.021891 0.328776 0.007263 0.001167 -0.000690 13 C 0.000004 0.023124 0.038944 -0.050727 -0.005397 0.131160 14 C -0.000023 -0.020593 0.010918 -0.092364 0.010710 -0.305396 15 C -0.000100 0.010466 -0.022140 0.023320 0.002565 -0.123521 16 C 0.000021 0.001522 0.008068 0.384820 -0.035050 -0.002469 17 C 0.000001 0.012114 0.014447 -0.105538 -0.114924 0.036022 18 C 0.000001 -0.007354 -0.000798 -0.089574 0.406008 0.004085 19 C -0.000021 0.012196 -0.004208 0.061557 -0.038126 0.064995 20 C -0.000003 -0.022557 -0.010658 0.051685 0.077146 0.066669 21 C -0.000871 -0.000800 -0.003234 0.052891 -0.004223 0.180534 22 C 0.042434 -0.000186 0.001542 -0.010779 0.000410 -0.002684 23 C -0.016933 0.000010 0.001496 -0.014243 -0.000017 -0.071756 24 C 0.261719 0.000082 -0.001171 0.003333 0.000151 0.068360 25 C -1.532870 0.000004 -0.000185 0.000416 0.000009 0.049494 26 C -1.237260 0.000002 -0.000007 -0.000497 0.000001 0.031209 27 C 1.820463 0.000000 -0.000001 -0.000034 -0.000000 0.004148 28 C -7.980375 -0.000000 -0.000004 0.000001 0.000001 0.006283 29 C -0.370654 -0.000000 0.000001 -0.000003 0.000000 -0.035465 30 C 0.120063 -0.000003 -0.000106 0.000749 0.000003 0.007849 31 C 16.456031 -0.000000 -0.000000 -0.000001 0.000000 0.000186 32 H -0.000000 0.424515 0.000755 0.000463 -0.000711 0.000231 33 H -0.000000 0.000755 0.424373 -0.003487 -0.000068 -0.000163 34 H -0.000001 0.000463 -0.003487 0.419886 -0.001849 -0.001274 35 H 0.000000 -0.000711 -0.000068 -0.001849 0.412010 -0.000775 36 H 0.000186 0.000231 -0.000163 -0.001274 -0.000775 0.623709 37 H 0.007158 -0.000001 0.000210 -0.000695 -0.000001 -0.003962 38 H -0.001099 0.000000 -0.000016 0.000031 -0.000000 0.002775 39 H -0.073122 -0.000000 0.000000 -0.000001 -0.000000 -0.000214 40 H -0.042445 -0.000000 0.000000 -0.000002 -0.000000 0.000610 41 H 0.003979 0.000000 -0.000024 0.000164 0.000005 -0.011897 42 H 0.000008 -0.000282 0.006486 0.003603 0.000521 -0.018939 43 H -0.000009 0.000714 -0.001398 -0.004225 -0.000488 0.003575 37 38 39 40 41 42 1 S -0.415517 0.045555 -0.001798 -0.001567 0.027756 0.013999 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000042 3 F 0.000018 0.000001 -0.000000 0.000001 -0.000009 -0.020639 4 O 0.004760 -0.000361 0.000006 0.000006 -0.000322 0.006173 5 H 0.005073 -0.000581 0.000011 0.000000 -0.000663 0.003449 6 N -0.000010 0.000000 -0.000000 -0.000000 0.000004 0.001885 7 N 0.000046 -0.000001 0.000000 0.000000 0.000012 -0.008757 8 N -0.000080 0.000002 -0.000000 -0.000001 0.000117 0.080359 9 N -0.005784 0.009823 -0.001511 -0.000352 -0.021128 0.001566 10 N 0.000039 -0.000210 -0.002681 -0.002792 -0.000271 -0.000000 11 C -0.000017 0.000000 0.000000 -0.000000 0.000025 0.014654 12 C 0.000166 -0.000026 0.000000 0.000001 -0.000089 -0.021872 13 C 0.000018 -0.000100 0.000009 0.000121 -0.004429 0.011133 14 C 0.049925 -0.016329 0.000835 0.001743 -0.024423 -0.064278 15 C 0.001356 0.000287 -0.000022 0.000216 -0.005507 -0.196026 16 C 0.001653 -0.000158 0.000009 0.000045 -0.000679 -0.014268 17 C 0.000310 -0.000036 0.000002 0.000017 -0.000546 -0.023549 18 C 0.000193 0.000000 -0.000000 -0.000012 0.000156 0.037557 19 C -0.000260 -0.000017 0.000002 -0.000042 0.001048 -0.009633 20 C -0.000030 0.000134 -0.000016 -0.000326 0.004803 0.249467 21 C 0.021809 -0.004715 0.000598 0.002182 -0.012432 0.103949 22 C 0.216072 -0.150259 0.018068 0.011040 -0.005842 0.078807 23 C 0.956369 -0.297338 0.047106 0.014987 -0.056623 -0.007180 24 C -0.489316 0.136151 0.028233 0.015473 0.053484 0.022726 25 C -0.103261 -0.053319 0.099835 0.036360 -0.005194 -0.001872 26 C -0.054253 0.539865 -0.020921 0.004088 -0.019016 -0.000762 27 C -0.006794 0.151370 0.174441 0.053459 -0.036654 -0.000403 28 C -0.009617 0.104146 -0.031792 0.001267 -0.008121 0.000091 29 C 0.063313 -0.188836 0.128195 0.262567 0.064744 0.000513 30 C -0.099679 0.121865 -0.059351 -0.043340 0.397413 0.002986 31 C 0.007158 -0.001099 -0.073122 -0.042445 0.003979 0.000008 32 H -0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000282 33 H 0.000210 -0.000016 0.000000 0.000000 -0.000024 0.006486 34 H -0.000695 0.000031 -0.000001 -0.000002 0.000164 0.003603 35 H -0.000001 -0.000000 -0.000000 -0.000000 0.000005 0.000521 36 H -0.003962 0.002775 -0.000214 0.000610 -0.011897 -0.018939 37 H 0.630425 -0.074526 0.008207 -0.000031 -0.003921 0.000222 38 H -0.074526 0.453738 -0.029004 0.003332 -0.005762 -0.000072 39 H 0.008207 -0.029004 0.385059 -0.002691 0.003120 0.000001 40 H -0.000031 0.003332 -0.002691 0.373024 -0.016223 -0.000021 41 H -0.003921 -0.005762 0.003120 -0.016223 0.392057 0.000411 42 H 0.000222 -0.000072 0.000001 -0.000021 0.000411 0.483330 43 H -0.000065 0.000184 -0.000003 0.000024 -0.000531 -0.067674 43 1 S -0.015300 2 F -0.000087 3 F 0.004673 4 O 0.002512 5 H -0.025118 6 N 0.000058 7 N 0.015875 8 N -0.030902 9 N -0.005280 10 N 0.000000 11 C -0.020286 12 C -0.005558 13 C 0.495043 14 C 0.037693 15 C 0.018206 16 C 0.033771 17 C 0.033666 18 C -0.025907 19 C 0.009085 20 C -0.183882 21 C -0.006960 22 C -0.055952 23 C 0.027517 24 C -0.015928 25 C -0.000476 26 C 0.003240 27 C 0.001002 28 C -0.000292 29 C -0.000204 30 C -0.006293 31 C -0.000009 32 H 0.000714 33 H -0.001398 34 H -0.004225 35 H -0.000488 36 H 0.003575 37 H -0.000065 38 H 0.000184 39 H -0.000003 40 H 0.000024 41 H -0.000531 42 H -0.067674 43 H 0.482137 Mulliken charges: 1 1 S -1.158738 2 F -0.322518 3 F -0.312176 4 O -0.452545 5 H 0.268066 6 N -0.470914 7 N -0.278956 8 N 0.313633 9 N -0.361027 10 N -0.057240 11 C 0.052106 12 C 0.182170 13 C -0.961066 14 C 1.055576 15 C 1.103399 16 C -0.195506 17 C -0.144049 18 C -0.115521 19 C 0.095540 20 C -1.091015 21 C -0.590897 22 C 1.169157 23 C 1.425657 24 C -1.326101 25 C 0.415189 26 C -0.305608 27 C -0.455139 28 C 1.215662 29 C -0.447079 30 C -0.429242 31 C -1.370996 32 H 0.261303 33 H 0.243347 34 H 0.349051 35 H 0.311141 36 H 0.245546 37 H 0.300478 38 H 0.253500 39 H 0.329391 40 H 0.329281 41 H 0.291007 42 H 0.332288 43 H 0.303842 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.158738 2 F -0.322518 3 F -0.312176 4 O -0.184479 6 N -0.470914 7 N -0.278956 8 N 0.313633 9 N -0.361027 10 N -0.057240 11 C 0.313409 12 C 0.425517 13 C -0.324935 14 C 1.055576 15 C 1.103399 16 C 0.153545 17 C -0.144049 18 C 0.195620 19 C 0.095540 20 C -1.091015 21 C -0.345351 22 C 1.169157 23 C 1.726135 24 C -1.326101 25 C 0.415189 26 C -0.052108 27 C -0.125748 28 C 1.215662 29 C -0.117798 30 C -0.138235 31 C -1.370996 Electronic spatial extent (au): = 102083.8924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0970 Y= -6.8836 Z= 3.4162 Tot= 7.6853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.6731 YY= -280.7060 ZZ= -215.7551 XY= -8.7424 XZ= 29.8700 YZ= -43.6286 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.0383 YY= -53.9946 ZZ= 10.9563 XY= -8.7424 XZ= 29.8700 YZ= -43.6286 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1155.8612 YYY= -5268.1413 ZZZ= -5499.4372 XYY= -527.4399 XXY= -1407.9738 XXZ= -1177.6738 XZZ= -30.0671 YZZ= -2433.3093 YYZ= -2014.9915 XYZ= 141.4621 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7446.3889 YYYY= -77101.9871 ZZZZ= -114986.6922 XXXY= -8463.2396 XXXZ= -5647.8670 YYYX= -10276.5982 YYYZ= -37293.5324 ZZZX= -2098.3907 ZZZY= -52869.4446 XXYY= -12455.1870 XXZZ= -12729.0044 YYZZ= -36106.8863 XXYZ= -9179.0490 YYXZ= -1393.1142 ZZXY= -708.7725 N-N= 2.810049679180D+03 E-N=-9.733625846956D+03 KE= 1.749103195466D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM06L TD-FC\6-311++G(2d,3p)\C21H 13F2N5O1S1\JACOL\27-Jun-2023\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n-hexane)\\isavuconazole_2113413_M06L_n-he xane\\0,1\S,0,2.206912,5.350561,7.782782\F,0,0.0418,7.359959,1.085097\ F,0,2.843913,10.170932,4.826216\O,0,2.57898,5.93525,5.058045\H,0,1.627 482,5.765688,5.066746\N,0,4.917504,6.18317,1.624227\N,0,4.778961,8.223 171,2.62612\N,0,4.642672,7.223009,3.54008\N,0,1.786867,7.728807,8.7933 61\N,0,0.043603,9.114053,16.068958\C,0,4.944593,7.538469,1.504294\C,0, 4.714665,6.023879,2.918837\C,0,4.293807,7.526968,4.905062\C,0,2.777945 ,7.336711,5.163045\C,0,1.981104,8.100566,4.056615\C,0,1.298784,7.38279 8,3.072705\C,0,0.701699,8.066308,2.02154\C,0,0.722312,9.462107,1.94678 5\C,0,1.427307,10.131339,2.916102\C,0,2.060457,9.488297,3.941505\C,0,2 .390105,7.853458,6.48974\C,0,2.107932,7.132647,7.634856\C,0,1.826142,5 .505175,9.429622\C,0,1.639197,6.841623,9.794584\C,0,1.29846,7.308487,1 1.141605\C,0,1.175306,6.418681,12.218753\C,0,0.852904,6.877406,13.4846 54\C,0,0.646286,8.248729,13.699281\C,0,0.768431,9.147183,12.627906\C,0 ,1.091019,8.677782,11.366313\C,0,0.315078,8.725039,15.001064\H,0,5.100 045,8.042264,0.560465\H,0,4.616573,5.08943,3.452195\H,0,1.27676,6.2998 27,3.072213\H,0,0.151048,9.959906,1.165949\H,0,2.330004,8.930686,6.602 736\H,0,1.746363,4.627274,10.05618\H,0,1.335563,5.354828,12.072949\H,0 ,0.759918,6.184258,14.313745\H,0,0.60883,10.206964,12.795981\H,0,1.188 172,9.363827,10.531922\H,0,4.583062,8.558537,5.099231\H,0,4.836433,6.8 59946,5.580936\\Version=ES64L-G16RevA.03\HF=-1754.9667621\RMSD=1.648e- 09\PG=C01 [X(C21H13F2N5O1S1)]\\@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 21 hours 58 minutes 52.0 seconds. Elapsed time: 0 days 5 hours 30 minutes 5.3 seconds. File lengths (MBytes): RWF= 3998 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 27 19:47:40 2023.