Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_n-hexane_UV.com Output=isavuconazole_2113413_M062X_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-90591.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= 90593. 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 %chk=isavuconazole_2113413_M062X_n-hexane_UV.chk ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n-h exane) ---------------------------------------------------------------------- 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=-55/1,2,3,8; 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_UV -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.57831 5.33368 7.2613 F -1.12752 7.96846 3.8174 F 3.87558 9.62228 3.82762 O 3.09915 5.64212 4.89918 H 3.27895 5.38913 3.9718 N 5.29922 7.39428 0.96201 N 4.42437 5.99343 2.49294 N 4.96913 7.07086 3.09849 N 2.03543 7.54977 8.47467 N -0.3291 9.37385 15.48205 C 4.64435 6.23576 1.21288 C 5.48151 7.89442 2.16988 C 4.92453 7.1924 4.54663 C 3.51694 6.94794 5.05501 C 2.40537 8.02271 4.90923 C 1.04569 7.53508 4.56227 C 0.10155 8.39503 4.13721 C 0.33843 9.82706 4.26443 C 1.62753 10.19231 4.20138 C 2.65529 9.36344 4.34539 C 3.04004 7.6009 6.28625 C 2.25743 6.93784 7.34962 C 0.95317 5.54625 8.84393 C 1.29677 6.77382 9.34023 C 0.94697 7.31562 10.66676 C 0.33931 6.51633 11.64339 C 0.00744 7.04141 12.88202 C 0.28649 8.38401 13.16237 C 0.89865 9.19081 12.19772 C 1.22523 8.65607 10.9605 C -0.05451 8.93287 14.44754 H 4.32034 5.55248 0.44156 H 5.95883 8.83079 2.4196 H 0.81553 6.48216 4.66714 H -0.47814 10.46199 4.60226 H 3.66186 8.39464 6.68846 H 0.3712 4.76601 9.31184 H 0.13035 5.47108 11.44203 H -0.46186 6.42007 13.63641 H 1.11307 10.22961 12.42268 H 1.6995 9.2704 10.20442 H 5.29335 8.17979 4.81427 H 5.56927 6.42704 4.98821 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.578310 5.333680 7.261295 2 9 0 -1.127515 7.968462 3.817399 3 9 0 3.875582 9.622281 3.827620 4 8 0 3.099146 5.642121 4.899178 5 1 0 3.278951 5.389134 3.971797 6 7 0 5.299219 7.394281 0.962006 7 7 0 4.424371 5.993427 2.492943 8 7 0 4.969130 7.070862 3.098485 9 7 0 2.035433 7.549766 8.474667 10 7 0 -0.329099 9.373852 15.482049 11 6 0 4.644349 6.235762 1.212881 12 6 0 5.481515 7.894424 2.169883 13 6 0 4.924531 7.192398 4.546630 14 6 0 3.516938 6.947937 5.055011 15 6 0 2.405365 8.022706 4.909234 16 6 0 1.045692 7.535076 4.562274 17 6 0 0.101547 8.395028 4.137206 18 6 0 0.338434 9.827059 4.264430 19 6 0 1.627526 10.192314 4.201382 20 6 0 2.655289 9.363442 4.345395 21 6 0 3.040036 7.600901 6.286246 22 6 0 2.257428 6.937835 7.349618 23 6 0 0.953168 5.546245 8.843934 24 6 0 1.296772 6.773816 9.340234 25 6 0 0.946969 7.315623 10.666764 26 6 0 0.339312 6.516331 11.643392 27 6 0 0.007437 7.041405 12.882024 28 6 0 0.286488 8.384015 13.162366 29 6 0 0.898647 9.190809 12.197723 30 6 0 1.225226 8.656073 10.960504 31 6 0 -0.054507 8.932870 14.447545 32 1 0 4.320344 5.552481 0.441558 33 1 0 5.958831 8.830789 2.419604 34 1 0 0.815533 6.482159 4.667144 35 1 0 -0.478141 10.461995 4.602256 36 1 0 3.661858 8.394635 6.688464 37 1 0 0.371203 4.766007 9.311841 38 1 0 0.130352 5.471082 11.442034 39 1 0 -0.461858 6.420073 13.636415 40 1 0 1.113072 10.229610 12.422677 41 1 0 1.699498 9.270404 10.204417 42 1 0 5.293346 8.179786 4.814268 43 1 0 5.569268 6.427042 4.988209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111163 0.000000 3 F 5.954803 5.269364 0.000000 4 O 2.826247 4.944368 4.194373 0.000000 5 H 3.703519 5.108201 4.277416 0.977941 0.000000 6 N 7.600808 7.055910 3.899034 4.838565 4.142576 7 N 5.592183 6.039734 3.905267 2.769405 1.965748 8 N 5.643089 6.204160 2.870056 2.963214 2.539210 9 N 2.567542 5.645325 5.410777 4.189835 5.146893 10 N 9.356388 11.776105 12.392206 11.733535 12.703618 11 C 6.840881 6.565073 4.346996 4.040897 3.192602 12 C 6.907597 6.811686 2.883158 4.265865 3.791393 13 C 4.692700 6.145024 2.742554 2.420677 2.508013 14 C 3.351387 4.913664 2.964326 1.379851 1.913075 15 C 3.667025 3.698146 2.426946 2.479641 2.928761 16 C 3.523427 2.337839 3.592272 2.813087 3.152963 17 C 4.616559 1.339712 3.980620 4.140616 4.377060 18 C 5.541565 2.408989 3.569895 5.053528 5.331740 19 C 5.742109 3.561350 2.349126 4.832892 5.084334 20 C 5.089336 4.066246 1.350631 3.788392 4.040254 21 C 2.868389 4.857858 3.290738 2.400890 3.210244 22 C 1.744223 4.999660 4.714779 2.896898 3.853785 23 C 1.714856 5.955034 7.093517 4.491716 5.401080 24 C 2.544650 6.148663 6.719593 4.924659 5.887826 25 C 3.990477 7.186340 7.789181 6.379461 7.346569 26 C 4.704950 8.093604 9.123509 7.339302 8.292492 27 C 6.080836 9.182319 10.178688 8.674243 9.634570 28 C 6.767273 9.460470 10.077320 9.149279 10.118829 29 C 6.301405 8.708002 8.894208 8.408575 9.369335 30 C 4.984688 7.551963 7.670461 7.023899 7.983276 31 C 8.201369 10.727601 11.344765 10.580447 11.550381 32 H 7.353600 6.849265 5.312862 4.622741 3.684260 33 H 7.406801 7.274183 2.636076 4.949110 4.629908 34 H 2.937763 2.589710 4.464198 2.444257 2.783279 35 H 6.131810 2.693584 4.501120 6.009686 6.344063 36 H 3.746832 5.600244 3.120452 3.330844 4.069390 37 H 2.446242 6.533817 8.120391 5.261259 6.112230 38 H 4.426516 8.121219 9.446613 7.186930 8.107085 39 H 6.781201 9.962614 11.192854 9.467062 10.414477 40 H 7.129267 9.175175 9.048498 9.032861 9.976904 41 H 4.916752 7.105002 6.747051 6.577919 7.510292 42 H 5.281075 6.501220 2.250405 3.355811 3.543344 43 H 4.721240 6.970916 3.798038 2.593363 2.712176 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.185887 1.350670 0.000000 9 N 8.192469 6.626480 6.143229 0.000000 10 N 15.698035 14.238667 13.664833 7.617198 0.000000 11 C 1.354238 1.321240 2.087673 7.827297 15.433468 12 C 1.319978 2.199025 1.342794 7.193370 14.600195 13 C 3.609803 2.430087 1.453920 4.889179 12.326506 14 C 4.486473 2.880749 2.439665 3.775063 11.375420 15 C 4.934564 3.746041 3.279895 3.615637 11.003968 16 C 5.574428 4.251386 4.213257 4.035669 11.158523 17 C 6.172454 5.211343 5.150313 4.823686 11.395131 18 C 6.436909 5.876205 5.513565 5.078579 11.246598 19 C 5.639492 5.326515 4.703845 5.040874 11.478315 20 C 4.723905 4.232993 3.487774 4.552420 11.529603 21 C 5.787411 4.346206 3.763531 2.408532 9.952749 22 C 7.089600 5.401374 5.044121 1.299799 8.874724 23 C 9.188481 7.251504 7.173743 2.306892 7.769128 24 C 9.305873 7.568109 7.248026 1.377289 6.864804 25 C 10.636287 8.980639 8.574178 2.458631 5.389956 26 C 11.809466 10.034533 9.734380 3.739737 4.831924 27 C 13.046621 11.337573 10.969818 4.878114 3.509088 28 C 13.227087 11.690747 11.177352 5.072406 2.596084 29 C 12.199749 10.809104 10.191130 4.224506 3.511077 30 C 10.870120 9.435243 8.851048 2.838967 4.834822 31 C 14.590730 13.100121 12.550106 6.477353 1.157612 32 H 2.149718 2.100818 3.128205 8.587247 16.199894 33 H 2.150171 3.226541 2.130195 7.327882 14.507255 34 H 5.887568 4.241429 4.478798 4.138257 11.253188 35 H 7.485999 6.960742 6.590438 5.458452 10.935089 36 H 6.039369 4.893835 4.043425 2.559215 9.706376 37 H 10.045542 8.026961 8.065921 3.349602 7.732666 38 H 11.842587 9.939702 9.776905 4.093352 5.635994 39 H 13.956351 12.175148 11.872958 5.844340 3.485513 40 H 12.526368 11.292013 10.572957 4.859948 3.488830 41 H 10.094552 8.810808 8.125438 2.462820 5.655025 42 H 3.931536 3.305122 2.068511 4.940591 12.117724 43 H 4.149553 2.779418 2.084641 5.089586 12.393349 11 12 13 14 15 11 C 0.000000 12 C 2.089942 0.000000 13 C 3.479589 2.540078 0.000000 14 C 4.066966 3.616540 1.516420 0.000000 15 C 4.676456 4.121068 2.677142 1.553053 0.000000 16 C 5.084976 5.052642 3.893978 2.587388 1.485555 17 C 5.818175 5.750219 4.987497 3.821169 2.458094 18 C 6.383594 5.879922 5.296542 4.360877 2.818451 19 C 5.804021 4.925497 4.470899 3.850265 2.411076 20 C 4.852977 3.857255 3.146965 2.660951 1.475788 21 C 5.493310 4.794937 2.597010 1.473003 1.573813 22 C 6.621921 6.175715 3.877497 2.617573 2.674753 23 C 8.504894 8.400168 6.078517 4.784725 4.870688 24 C 8.806227 8.377456 6.026150 4.829347 4.735237 25 C 10.208458 9.648529 7.300152 6.183179 5.981307 26 C 11.287498 10.866865 8.476163 7.327370 7.203237 27 C 12.582484 12.059981 9.678812 8.578314 8.383221 28 C 12.899463 12.168101 9.857094 8.844622 8.528445 29 C 11.976199 11.101390 8.873591 7.931220 7.533707 30 C 10.609640 9.796485 7.547515 6.560832 6.197721 31 C 14.300698 13.508031 11.218208 10.242796 9.892358 32 H 1.080181 3.133707 4.461612 4.886380 5.452457 33 H 3.149319 1.080264 2.877211 4.056272 4.413431 34 H 5.162604 5.477426 4.171670 2.768570 2.226984 35 H 7.455791 6.930105 6.315237 5.339873 3.789324 36 H 5.967246 4.896829 2.761733 2.186803 2.209698 37 H 9.274325 9.322545 7.023347 5.725126 5.841819 38 H 11.206983 10.976353 8.572845 7.378626 7.373191 39 H 13.433224 12.999183 10.594049 9.473645 9.324864 40 H 12.412907 11.386666 9.261965 8.416083 7.936767 41 H 9.936243 8.986140 6.835898 5.934082 5.485796 42 H 4.143720 2.666385 1.087469 2.175094 2.893808 43 H 3.891679 3.178659 1.093822 2.118455 3.544385 16 17 18 19 20 16 C 0.000000 17 C 1.345961 0.000000 18 C 2.417046 1.457057 0.000000 19 C 2.744028 2.358594 1.341322 0.000000 20 C 2.445559 2.739118 2.364173 1.328181 0.000000 21 C 2.637010 3.726088 4.042545 3.613484 2.649808 22 C 3.097465 4.134105 4.642040 4.571630 3.881652 23 C 4.721930 5.567236 6.298819 6.602576 6.140445 24 C 4.844735 5.579282 6.000374 6.180884 5.787931 25 C 6.109231 6.671955 6.904166 7.109126 6.860876 26 C 7.188814 7.741373 8.087645 8.399754 8.168877 27 C 8.398805 8.849463 9.062690 9.375845 9.234555 28 C 8.675176 9.027061 9.014341 9.239457 9.182019 29 C 7.814292 8.138831 7.978458 8.091708 8.048270 30 C 6.498170 6.920130 6.855291 6.943170 6.804786 31 C 10.044045 10.325537 10.229849 10.459412 10.468134 32 H 5.624440 6.287777 6.981545 6.551000 5.704014 33 H 5.514421 6.119462 5.998733 4.877365 3.860800 34 H 1.082869 2.109426 3.402669 3.826424 3.433659 35 H 3.300079 2.196511 1.088147 2.160385 3.330342 36 H 3.479059 4.380038 4.355792 3.681811 2.727955 37 H 5.539049 6.326085 7.147844 7.559097 7.142762 38 H 7.240788 7.868342 8.398561 8.772605 8.478683 39 H 9.265850 9.718685 10.004105 10.373773 10.232452 40 H 8.309692 8.546222 8.204822 8.237460 8.268686 41 H 5.939074 6.334886 6.119298 6.073840 5.937199 42 H 4.303686 5.240183 5.250427 4.226598 2.929203 43 H 4.676740 5.873087 6.280573 5.507604 4.186517 21 22 23 24 25 21 C 0.000000 22 C 1.477461 0.000000 23 C 3.888238 2.422932 0.000000 24 C 3.612462 2.216374 1.367958 0.000000 25 C 4.863255 3.586570 2.540363 1.474991 0.000000 26 C 6.096656 4.721581 3.025698 2.507502 1.400684 27 C 7.281070 5.973333 4.408637 3.778659 2.421837 28 C 7.448243 6.305877 5.210207 4.268736 2.793873 29 C 6.485284 5.516004 4.953153 3.763722 2.421259 30 C 5.124023 4.129925 3.771593 2.484610 1.400184 31 C 8.829334 7.726951 6.624583 5.707197 4.232345 32 H 6.324207 7.341398 9.051952 9.477346 10.910690 33 H 4.998291 6.448930 8.781623 8.594245 9.768835 34 H 2.970099 3.079345 4.282576 4.706849 6.058661 35 H 4.837277 5.239374 6.648690 6.261103 6.979173 36 H 1.085567 2.128806 4.482898 3.905454 4.935763 37 H 4.930874 3.482097 1.079996 2.211059 2.944124 38 H 6.291625 4.839802 2.726316 2.734084 2.161073 39 H 8.226944 6.869237 5.072844 4.655651 3.406704 40 H 6.948315 6.154775 5.896345 4.634405 3.406192 41 H 4.465014 3.728544 4.034511 2.672443 2.145049 42 H 2.753041 4.145750 6.481581 6.199494 7.340945 43 H 3.075688 4.099445 6.078717 6.108567 7.375718 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407969 1.399665 0.000000 29 C 2.788005 2.425378 1.398639 0.000000 30 C 2.414472 2.789696 2.409033 1.386834 0.000000 31 C 3.722637 2.456081 1.438473 2.456977 3.724753 32 H 11.927225 13.250783 13.642160 12.773130 11.395625 33 H 11.045994 12.168945 12.156563 11.015747 9.766500 34 H 6.992567 8.273453 8.721568 8.003331 6.670842 35 H 8.112588 8.971665 8.841840 7.823208 6.825696 36 H 6.254490 7.317528 7.301003 6.214593 4.925023 37 H 2.915610 4.249232 5.284288 5.308991 4.310459 38 H 1.084783 2.134149 3.386606 3.872688 3.402174 39 H 2.150181 1.084157 2.154487 3.405552 3.873816 40 H 3.872264 3.405595 2.153277 1.084292 2.150941 41 H 3.392001 3.873124 3.395842 2.149643 1.083515 42 H 8.599213 9.712128 9.736584 8.651645 7.385978 43 H 8.464743 9.675935 9.927454 9.023868 7.714116 31 32 33 34 35 31 C 0.000000 32 H 15.057690 0.000000 33 H 13.447751 4.164686 0.000000 34 H 10.120237 5.568086 6.084490 0.000000 35 H 9.972332 8.027465 6.989951 4.185319 0.000000 36 H 8.620000 6.894583 4.867184 3.980561 5.076006 37 H 6.627174 9.741467 9.759455 4.971500 7.439480 38 H 4.588164 11.771709 11.254468 6.884104 8.488936 39 H 2.671706 14.061523 13.147382 9.059989 9.897142 40 H 2.672988 13.255540 11.202658 8.618597 7.984043 41 H 4.603759 10.770571 8.884734 6.262356 6.127496 42 H 11.043853 5.193270 2.569259 4.791074 6.209951 43 H 11.286499 4.795488 3.539420 4.764884 7.280176 36 37 38 39 40 36 H 0.000000 37 H 5.556749 0.000000 38 H 6.604175 2.256737 0.000000 39 H 8.317328 4.704452 2.463048 0.000000 40 H 6.537939 6.330768 4.956913 4.297224 0.000000 41 H 4.120650 4.780236 4.292873 4.957263 2.486895 42 H 2.494098 7.490630 8.827280 10.679384 8.919885 43 H 3.224981 6.962235 8.493970 10.543529 9.465121 41 42 43 41 H 0.000000 42 H 6.569543 0.000000 43 H 7.090039 1.782835 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): 0.3253060 0.0636596 0.0617090 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 2864.4344088869 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= 1.15D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 9.09D-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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1930 36. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3118 512. Error on total polarization charges = 0.01018 SCF Done: E(RM062X) = -1754.65070803 A.U. after 17 cycles NFock= 17 Conv=0.45D-08 -V/T= 2.0032 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 0.16902755D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1930 36. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3118 512. 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 2 was old state 4 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 8 New state 6 was old state 5 New state 8 was old state 9 New state 9 was old state 15 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 6 New state 8 was old state 9 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 9 was old state 10 New state 10 was old state 9 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 146 NMult 134 NNew 12 Iteration 8 Dimension 152 NMult 146 NNew 6 Iteration 9 Dimension 156 NMult 152 NNew 4 *********************************************************************** 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 0.0519 -0.8515 0.5333 1.0121 0.0648 2 -0.3313 -0.5597 0.3285 0.5310 0.0458 3 -0.1439 0.6869 -0.7164 1.0058 0.1015 4 -0.3313 0.9715 2.2993 6.3405 0.6967 5 0.9032 -0.6586 -0.3597 1.3789 0.1629 6 0.0722 -0.3714 0.7740 0.7423 0.0897 7 -0.0858 -0.1277 1.4009 1.9861 0.2484 8 0.4748 -0.3334 -0.7053 0.8340 0.1073 9 -0.0756 -0.0264 -0.0229 0.0069 0.0009 10 0.0204 -0.0006 0.4217 0.1783 0.0235 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0053 0.0857 -0.0540 0.0103 0.0714 2 0.0437 0.0759 -0.0445 0.0096 0.0497 3 0.0229 -0.1087 0.1126 0.0250 0.1101 4 0.0563 -0.1663 -0.3937 0.1859 0.7518 5 -0.1669 0.1219 0.0655 0.0470 0.1769 6 -0.0138 0.0705 -0.1456 0.0264 0.0970 7 0.0170 0.0269 -0.2742 0.0762 0.2708 8 -0.0954 0.0678 0.1410 0.0336 0.1160 9 0.0165 0.0059 0.0049 0.0003 0.0011 10 -0.0039 -0.0007 -0.0863 0.0075 0.0252 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.6673 0.3679 0.1417 2 -0.9242 0.3472 -1.2551 3 2.9067 -0.7026 -1.0850 4 -2.0266 2.2300 -1.0102 5 -1.0946 -1.9884 2.7546 6 -2.5994 0.6772 0.8211 7 -3.2357 1.8684 0.9121 8 1.1368 -1.6793 2.8709 9 0.4952 0.0685 -0.9157 10 -0.8377 0.6673 -0.0569 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.1640 3.0249 -1.4449 0.2253 -0.1759 -0.1233 2 0.2739 2.5028 -1.1423 1.0443 0.2047 -0.1299 3 0.0427 -2.9507 2.7300 0.1646 0.4218 0.4072 4 0.1430 -4.2894 -15.8846 0.5489 0.8773 -9.1501 5 -1.1882 3.7041 2.9968 -2.2173 -1.5481 2.1466 6 -0.1567 2.0546 -5.0790 -0.0694 0.0104 -1.4808 7 0.2356 0.6417 -9.0767 0.2732 -0.1172 -4.4255 8 -0.9278 2.3803 4.5338 -1.2190 -0.6940 3.0606 9 0.3443 -0.2390 0.7875 0.3484 -0.0763 -0.1896 10 -0.0839 0.2042 -3.2038 -0.1176 0.1679 -1.0117 <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 98.5513 51.2950 90.4434 80.0966 79.17 2 55.2427 153.8560 19.7241 76.2743 74.53 3 43.3632 -151.3814 204.9710 32.3176 87.64 4 -92.9362 -33.9954 -247.6984 -124.8767 93.65 5 -36.8316 299.7761 219.3009 160.7485 81.02 6 -121.8514 -143.2727 124.6812 -46.8143 94.53 7 -512.1318 -575.4123 126.7239 -320.2734 103.89 8 304.4563 323.0694 41.4222 222.9826 73.54 9 -3.4451 -2.0704 20.1729 4.8858 77.57 10 26.3181 3.4859 -2.3075 9.1655 85.25 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 61.1817 221.4956 -53.4398 76.4125 2 -216.5526 137.4358 291.6157 70.8329 3 295.8822 341.2903 -549.6370 29.1785 4 -474.8499 -1531.9833 1642.6373 -121.3986 5 699.0716 -926.0920 700.7436 157.9077 6 132.7875 177.8789 -449.4383 -46.2573 7 -196.2337 168.7518 -903.6104 -310.3641 8 -381.6934 -395.9090 1431.8817 218.0931 9 26.4885 1.2805 -14.8353 4.3112 10 12.0909 0.2885 16.9734 9.7843 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0003 -0.0730 -0.0288 0.1021 0.0680 2 -0.0145 -0.0425 -0.0146 0.0716 0.0477 3 -0.0033 -0.0746 -0.0806 0.1586 0.1057 4 -0.0187 -0.1616 -0.9053 1.0856 0.7237 5 -0.1508 -0.0803 -0.0236 0.2546 0.1697 6 -0.0010 -0.0262 -0.1127 0.1399 0.0933 7 -0.0015 -0.0034 -0.3842 0.3890 0.2594 8 -0.0453 -0.0226 -0.0994 0.1673 0.1116 9 -0.0012 -0.0002 -0.0001 0.0015 0.0010 10 -0.0001 0.0000 -0.0364 0.0365 0.0243 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 2.6151 eV 474.11 nm f=0.0648 =0.000 106 ->109 -0.22282 107 ->109 0.36290 108 ->109 0.55235 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.55460551 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 3.5180 eV 352.43 nm f=0.0458 =0.000 106 ->109 0.62857 107 ->109 0.23395 108 ->109 0.10256 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.1179 eV 301.09 nm f=0.1015 =0.000 103 ->109 0.11953 104 ->109 -0.17777 106 ->109 -0.15509 107 ->109 0.48626 108 ->109 -0.40271 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.4849 eV 276.45 nm f=0.6967 =0.000 107 ->110 -0.40506 108 ->110 0.55474 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8224 eV 257.10 nm f=0.1629 =0.000 100 ->109 0.11791 101 ->109 0.16223 102 ->109 -0.32256 103 ->109 -0.19235 104 ->109 0.32476 105 ->110 -0.11330 106 ->109 0.11673 107 ->109 0.14948 108 ->111 -0.23150 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9317 eV 251.40 nm f=0.0897 =0.000 102 ->109 -0.15189 104 ->109 0.11891 105 ->110 0.37529 107 ->109 0.13424 107 ->111 -0.26162 107 ->114 -0.13684 108 ->111 0.36288 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1051 eV 242.86 nm f=0.2484 =0.000 105 ->110 -0.27736 107 ->109 0.11047 107 ->110 -0.23320 108 ->110 -0.17587 108 ->111 0.38409 108 ->114 -0.23049 108 ->115 0.16851 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2492 eV 236.19 nm f=0.1073 =0.000 102 ->109 -0.19535 107 ->110 0.24837 107 ->117 -0.10335 107 ->119 0.10931 107 ->123 -0.15129 107 ->124 0.19581 108 ->110 0.17130 108 ->112 -0.16037 108 ->116 -0.10270 108 ->117 -0.15201 108 ->119 0.14370 108 ->123 -0.21188 108 ->124 0.25758 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3511 eV 231.70 nm f=0.0009 =0.000 100 ->109 0.23479 100 ->110 -0.10507 100 ->111 0.19257 101 ->111 -0.12991 102 ->109 0.11358 102 ->111 0.12586 105 ->110 -0.15990 107 ->110 0.27139 107 ->111 -0.20474 107 ->114 0.12893 108 ->110 0.18448 108 ->111 0.15243 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3722 eV 230.79 nm f=0.0235 =0.000 100 ->109 0.24405 100 ->111 0.22982 102 ->109 0.21220 102 ->110 -0.10784 102 ->111 0.12015 104 ->109 0.23190 105 ->110 0.10237 107 ->110 -0.22293 107 ->111 0.12775 108 ->110 -0.16189 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.95409 -25.27976 -25.27065 -19.66490 -14.86324 Alpha occ. eigenvalues -- -14.80360 -14.77337 -14.76105 -14.76028 -10.66551 Alpha occ. eigenvalues -- -10.66272 -10.65161 -10.63984 -10.63032 -10.62525 Alpha occ. eigenvalues -- -10.61643 -10.61102 -10.60965 -10.60291 -10.59860 Alpha occ. eigenvalues -- -10.59186 -10.59160 -10.58919 -10.58538 -10.57865 Alpha occ. eigenvalues -- -10.57707 -10.57567 -10.57075 -10.56546 -10.55137 Alpha occ. eigenvalues -- -8.31840 -6.23893 -6.23681 -6.23483 -1.39750 Alpha occ. eigenvalues -- -1.39063 -1.23046 -1.20530 -1.10407 -1.04073 Alpha occ. eigenvalues -- -1.02881 -1.02607 -0.99486 -0.97679 -0.96355 Alpha occ. eigenvalues -- -0.91794 -0.91474 -0.87499 -0.87450 -0.86657 Alpha occ. eigenvalues -- -0.85710 -0.82579 -0.76073 -0.74450 -0.74016 Alpha occ. eigenvalues -- -0.73144 -0.72219 -0.71853 -0.70799 -0.67559 Alpha occ. eigenvalues -- -0.66447 -0.65593 -0.65057 -0.64929 -0.63232 Alpha occ. eigenvalues -- -0.62761 -0.61378 -0.60814 -0.59371 -0.58475 Alpha occ. eigenvalues -- -0.58321 -0.57825 -0.56278 -0.55378 -0.54861 Alpha occ. eigenvalues -- -0.54512 -0.53513 -0.52507 -0.52220 -0.52185 Alpha occ. eigenvalues -- -0.51559 -0.50644 -0.50422 -0.49106 -0.48743 Alpha occ. eigenvalues -- -0.48518 -0.47826 -0.46648 -0.45936 -0.45583 Alpha occ. eigenvalues -- -0.45225 -0.44073 -0.43222 -0.42881 -0.41627 Alpha occ. eigenvalues -- -0.40794 -0.40528 -0.37869 -0.37544 -0.36957 Alpha occ. eigenvalues -- -0.36538 -0.35947 -0.35106 -0.34414 -0.33636 Alpha occ. eigenvalues -- -0.32282 -0.29715 -0.28201 Alpha virt. eigenvalues -- -0.08288 -0.04862 -0.01866 -0.01260 -0.00485 Alpha virt. eigenvalues -- -0.00064 0.00217 0.00324 0.00864 0.01047 Alpha virt. eigenvalues -- 0.01306 0.02123 0.02328 0.02360 0.02891 Alpha virt. eigenvalues -- 0.02969 0.03251 0.03566 0.03859 0.04098 Alpha virt. eigenvalues -- 0.04376 0.04960 0.05254 0.05477 0.05639 Alpha virt. eigenvalues -- 0.05977 0.06190 0.06315 0.06536 0.06632 Alpha virt. eigenvalues -- 0.06805 0.07062 0.07494 0.07782 0.08148 Alpha virt. eigenvalues -- 0.08841 0.08894 0.09167 0.09252 0.09333 Alpha virt. eigenvalues -- 0.09973 0.10078 0.10551 0.10571 0.10794 Alpha virt. eigenvalues -- 0.10824 0.11016 0.11443 0.11628 0.11707 Alpha virt. eigenvalues -- 0.12003 0.12393 0.12639 0.12659 0.12993 Alpha virt. eigenvalues -- 0.13285 0.13481 0.13661 0.13726 0.13959 Alpha virt. eigenvalues -- 0.14122 0.14517 0.14655 0.14779 0.14886 Alpha virt. eigenvalues -- 0.15182 0.15367 0.15558 0.15651 0.15840 Alpha virt. eigenvalues -- 0.16204 0.16478 0.16633 0.16904 0.17041 Alpha virt. eigenvalues -- 0.17321 0.17544 0.17581 0.17938 0.18422 Alpha virt. eigenvalues -- 0.18492 0.18668 0.18757 0.19289 0.19670 Alpha virt. eigenvalues -- 0.20083 0.20433 0.20532 0.20715 0.21086 Alpha virt. eigenvalues -- 0.21274 0.21602 0.21908 0.22090 0.22190 Alpha virt. eigenvalues -- 0.22395 0.22907 0.23117 0.23352 0.23538 Alpha virt. eigenvalues -- 0.23863 0.24107 0.24264 0.24449 0.24879 Alpha virt. eigenvalues -- 0.25019 0.25194 0.25758 0.25866 0.26078 Alpha virt. eigenvalues -- 0.26274 0.26826 0.26902 0.27272 0.27505 Alpha virt. eigenvalues -- 0.27697 0.27720 0.27948 0.28227 0.28277 Alpha virt. eigenvalues -- 0.28630 0.28740 0.29000 0.29212 0.29350 Alpha virt. eigenvalues -- 0.29716 0.29989 0.30092 0.30194 0.30556 Alpha virt. eigenvalues -- 0.30768 0.30884 0.31069 0.31449 0.31509 Alpha virt. eigenvalues -- 0.31701 0.31989 0.32291 0.32371 0.32872 Alpha virt. eigenvalues -- 0.33050 0.33673 0.33739 0.34174 0.34298 Alpha virt. eigenvalues -- 0.34701 0.34889 0.35298 0.35507 0.35788 Alpha virt. eigenvalues -- 0.36308 0.36601 0.36859 0.37215 0.37491 Alpha virt. eigenvalues -- 0.37728 0.38183 0.38769 0.38867 0.39405 Alpha virt. eigenvalues -- 0.39616 0.39985 0.40485 0.40528 0.41252 Alpha virt. eigenvalues -- 0.41470 0.41775 0.42284 0.42684 0.43074 Alpha virt. eigenvalues -- 0.43171 0.43691 0.43888 0.44107 0.44633 Alpha virt. eigenvalues -- 0.45365 0.45801 0.46041 0.46703 0.47122 Alpha virt. eigenvalues -- 0.47361 0.47652 0.48165 0.48210 0.48538 Alpha virt. eigenvalues -- 0.49100 0.49344 0.49774 0.50084 0.50565 Alpha virt. eigenvalues -- 0.50654 0.51023 0.51473 0.51991 0.52167 Alpha virt. eigenvalues -- 0.52562 0.52918 0.53724 0.54131 0.54510 Alpha virt. eigenvalues -- 0.54878 0.55062 0.55865 0.55958 0.56294 Alpha virt. eigenvalues -- 0.56806 0.57264 0.58043 0.58102 0.58458 Alpha virt. eigenvalues -- 0.58780 0.59298 0.59502 0.59731 0.60188 Alpha virt. eigenvalues -- 0.60445 0.60809 0.61065 0.61548 0.61710 Alpha virt. eigenvalues -- 0.62080 0.62288 0.62520 0.63110 0.63324 Alpha virt. eigenvalues -- 0.63672 0.63912 0.64621 0.65045 0.65495 Alpha virt. eigenvalues -- 0.65929 0.66235 0.66643 0.66944 0.67328 Alpha virt. eigenvalues -- 0.67522 0.68223 0.68602 0.68796 0.69316 Alpha virt. eigenvalues -- 0.69572 0.69912 0.70234 0.70506 0.70898 Alpha virt. eigenvalues -- 0.71148 0.71399 0.71898 0.72006 0.72511 Alpha virt. eigenvalues -- 0.72747 0.72847 0.73464 0.73764 0.73994 Alpha virt. eigenvalues -- 0.74487 0.75227 0.75541 0.75764 0.75971 Alpha virt. eigenvalues -- 0.76261 0.76723 0.77011 0.77135 0.77285 Alpha virt. eigenvalues -- 0.77723 0.77963 0.78405 0.78422 0.79117 Alpha virt. eigenvalues -- 0.79367 0.79575 0.79905 0.80109 0.80467 Alpha virt. eigenvalues -- 0.80843 0.81171 0.81332 0.81805 0.82022 Alpha virt. eigenvalues -- 0.82600 0.82813 0.83316 0.83367 0.84081 Alpha virt. eigenvalues -- 0.84318 0.85082 0.85192 0.85627 0.85927 Alpha virt. eigenvalues -- 0.86507 0.86949 0.87329 0.87561 0.87990 Alpha virt. eigenvalues -- 0.88619 0.89108 0.89658 0.89844 0.90049 Alpha virt. eigenvalues -- 0.90251 0.90818 0.91003 0.91420 0.91697 Alpha virt. eigenvalues -- 0.91894 0.92472 0.92596 0.93044 0.93399 Alpha virt. eigenvalues -- 0.93766 0.93832 0.94241 0.94534 0.94984 Alpha virt. eigenvalues -- 0.95364 0.96123 0.96458 0.96585 0.97053 Alpha virt. eigenvalues -- 0.97233 0.97497 0.98246 0.98478 0.98539 Alpha virt. eigenvalues -- 0.99263 1.00153 1.00746 1.00871 1.01577 Alpha virt. eigenvalues -- 1.01856 1.02008 1.02397 1.03294 1.03472 Alpha virt. eigenvalues -- 1.03708 1.03904 1.04291 1.04996 1.05520 Alpha virt. eigenvalues -- 1.06307 1.06738 1.07457 1.08095 1.08524 Alpha virt. eigenvalues -- 1.08842 1.09589 1.09827 1.10822 1.11637 Alpha virt. eigenvalues -- 1.12262 1.13030 1.13119 1.13721 1.13981 Alpha virt. eigenvalues -- 1.14483 1.14710 1.15319 1.15417 1.16520 Alpha virt. eigenvalues -- 1.16944 1.17331 1.17873 1.19303 1.19753 Alpha virt. eigenvalues -- 1.20147 1.20650 1.20782 1.21673 1.22070 Alpha virt. eigenvalues -- 1.22316 1.23355 1.24245 1.24717 1.24846 Alpha virt. eigenvalues -- 1.25209 1.25597 1.26500 1.26833 1.27568 Alpha virt. eigenvalues -- 1.27992 1.28959 1.29275 1.29697 1.30462 Alpha virt. eigenvalues -- 1.30806 1.31056 1.31198 1.31592 1.32504 Alpha virt. eigenvalues -- 1.33171 1.33752 1.34241 1.34429 1.35123 Alpha virt. eigenvalues -- 1.36178 1.36451 1.37839 1.38199 1.38563 Alpha virt. eigenvalues -- 1.39211 1.40116 1.40769 1.41447 1.41682 Alpha virt. eigenvalues -- 1.42430 1.43269 1.43496 1.45002 1.45389 Alpha virt. eigenvalues -- 1.45487 1.46540 1.46856 1.47286 1.47683 Alpha virt. eigenvalues -- 1.48454 1.48720 1.49461 1.49843 1.50875 Alpha virt. eigenvalues -- 1.51274 1.51474 1.52546 1.53293 1.54065 Alpha virt. eigenvalues -- 1.54172 1.54824 1.55879 1.56309 1.56403 Alpha virt. eigenvalues -- 1.56925 1.57310 1.57954 1.58749 1.59490 Alpha virt. eigenvalues -- 1.60049 1.60406 1.61074 1.61688 1.62601 Alpha virt. eigenvalues -- 1.63211 1.63890 1.65049 1.65584 1.66394 Alpha virt. eigenvalues -- 1.67051 1.68435 1.69271 1.70147 1.71246 Alpha virt. eigenvalues -- 1.72304 1.73410 1.74470 1.74716 1.75782 Alpha virt. eigenvalues -- 1.76465 1.76683 1.77599 1.78832 1.79112 Alpha virt. eigenvalues -- 1.79983 1.80807 1.81371 1.82192 1.82436 Alpha virt. eigenvalues -- 1.82986 1.84144 1.84817 1.86503 1.87796 Alpha virt. eigenvalues -- 1.88463 1.89925 1.90921 1.91120 1.92498 Alpha virt. eigenvalues -- 1.94235 1.94446 1.95452 1.96375 1.99007 Alpha virt. eigenvalues -- 1.99221 1.99965 2.00714 2.01934 2.03355 Alpha virt. eigenvalues -- 2.03908 2.04383 2.05840 2.07298 2.07701 Alpha virt. eigenvalues -- 2.08014 2.08450 2.09028 2.09978 2.10977 Alpha virt. eigenvalues -- 2.12416 2.13434 2.14363 2.15949 2.16108 Alpha virt. eigenvalues -- 2.16881 2.18314 2.19529 2.20202 2.21458 Alpha virt. eigenvalues -- 2.24604 2.24992 2.26208 2.27631 2.28060 Alpha virt. eigenvalues -- 2.28301 2.30108 2.31021 2.32226 2.32828 Alpha virt. eigenvalues -- 2.34580 2.35220 2.36606 2.38214 2.39623 Alpha virt. eigenvalues -- 2.41248 2.42555 2.43267 2.43940 2.44210 Alpha virt. eigenvalues -- 2.45911 2.47392 2.48274 2.49797 2.51387 Alpha virt. eigenvalues -- 2.51929 2.53009 2.54719 2.56028 2.56442 Alpha virt. eigenvalues -- 2.57733 2.57778 2.59184 2.61099 2.64068 Alpha virt. eigenvalues -- 2.65724 2.66399 2.67499 2.70158 2.70655 Alpha virt. eigenvalues -- 2.71917 2.72839 2.76038 2.79987 2.80842 Alpha virt. eigenvalues -- 2.82347 2.83495 2.84700 2.84814 2.85585 Alpha virt. eigenvalues -- 2.87942 2.88524 2.89789 2.91265 2.91819 Alpha virt. eigenvalues -- 2.92438 2.93776 2.94635 2.95085 2.96100 Alpha virt. eigenvalues -- 2.96567 2.97044 2.98438 2.98735 2.99496 Alpha virt. eigenvalues -- 2.99519 3.00816 3.01958 3.03148 3.03863 Alpha virt. eigenvalues -- 3.04999 3.06120 3.07349 3.08550 3.09299 Alpha virt. eigenvalues -- 3.10224 3.11360 3.11823 3.14011 3.14798 Alpha virt. eigenvalues -- 3.15875 3.16176 3.16252 3.17131 3.17762 Alpha virt. eigenvalues -- 3.18364 3.20855 3.21564 3.22651 3.23848 Alpha virt. eigenvalues -- 3.24125 3.24406 3.25161 3.26736 3.27223 Alpha virt. eigenvalues -- 3.27985 3.28914 3.29695 3.30997 3.32258 Alpha virt. eigenvalues -- 3.33209 3.33987 3.34158 3.34788 3.35012 Alpha virt. eigenvalues -- 3.36069 3.36141 3.37872 3.38162 3.38669 Alpha virt. eigenvalues -- 3.39420 3.40517 3.40735 3.40884 3.41296 Alpha virt. eigenvalues -- 3.41848 3.42905 3.43673 3.43822 3.44270 Alpha virt. eigenvalues -- 3.44882 3.45674 3.46867 3.47162 3.47812 Alpha virt. eigenvalues -- 3.48403 3.48508 3.48852 3.49402 3.50573 Alpha virt. eigenvalues -- 3.50988 3.51447 3.52162 3.52878 3.53524 Alpha virt. eigenvalues -- 3.53598 3.55665 3.56900 3.57480 3.57990 Alpha virt. eigenvalues -- 3.58925 3.59281 3.59438 3.59714 3.59889 Alpha virt. eigenvalues -- 3.60970 3.61168 3.62112 3.62390 3.63611 Alpha virt. eigenvalues -- 3.63678 3.64440 3.65312 3.65473 3.65892 Alpha virt. eigenvalues -- 3.66452 3.66792 3.67961 3.68150 3.68603 Alpha virt. eigenvalues -- 3.69321 3.70322 3.71190 3.71823 3.72098 Alpha virt. eigenvalues -- 3.73199 3.74006 3.75596 3.75636 3.75904 Alpha virt. eigenvalues -- 3.76241 3.76995 3.78052 3.78334 3.79310 Alpha virt. eigenvalues -- 3.80685 3.82457 3.83152 3.84027 3.84781 Alpha virt. eigenvalues -- 3.85132 3.85829 3.86940 3.88237 3.89069 Alpha virt. eigenvalues -- 3.89614 3.90832 3.91418 3.92549 3.92973 Alpha virt. eigenvalues -- 3.94013 3.94414 3.95752 3.96679 3.97482 Alpha virt. eigenvalues -- 3.97900 3.98817 4.00626 4.01244 4.02726 Alpha virt. eigenvalues -- 4.03768 4.05538 4.05643 4.05823 4.07279 Alpha virt. eigenvalues -- 4.07710 4.08478 4.10128 4.11589 4.12450 Alpha virt. eigenvalues -- 4.13731 4.14104 4.14857 4.15155 4.17776 Alpha virt. eigenvalues -- 4.18908 4.19829 4.23037 4.25366 4.28481 Alpha virt. eigenvalues -- 4.30105 4.35383 4.35550 4.40790 4.42794 Alpha virt. eigenvalues -- 4.44352 4.48185 4.53034 4.57216 4.57891 Alpha virt. eigenvalues -- 4.66709 4.67242 4.68732 4.79289 4.80759 Alpha virt. eigenvalues -- 4.81135 4.82788 4.84566 4.85102 4.90595 Alpha virt. eigenvalues -- 4.92642 4.98093 4.99000 5.00389 5.00962 Alpha virt. eigenvalues -- 5.03518 5.04631 5.05324 5.05965 5.08140 Alpha virt. eigenvalues -- 5.09821 5.10559 5.11125 5.12831 5.16876 Alpha virt. eigenvalues -- 5.17362 5.17537 5.22343 5.23554 5.28538 Alpha virt. eigenvalues -- 5.30690 5.32244 5.35396 5.38908 5.43071 Alpha virt. eigenvalues -- 5.49754 5.51060 5.57663 5.65303 5.71448 Alpha virt. eigenvalues -- 5.71952 5.76880 5.93319 6.02453 6.50476 Alpha virt. eigenvalues -- 6.57313 6.61834 6.71542 6.89340 6.94451 Alpha virt. eigenvalues -- 6.94703 7.03381 7.09496 7.23314 7.42197 Alpha virt. eigenvalues -- 8.13909 8.15684 8.17991 8.18425 8.23296 Alpha virt. eigenvalues -- 8.23481 8.23879 8.24111 8.27875 8.28961 Alpha virt. eigenvalues -- 8.30910 8.31193 8.32131 8.34502 8.38253 Alpha virt. eigenvalues -- 8.39037 8.39407 8.39864 8.42352 8.43254 Alpha virt. eigenvalues -- 8.44332 8.45408 8.47165 8.50622 8.53905 Alpha virt. eigenvalues -- 8.55107 8.56344 8.60612 8.62169 8.62986 Alpha virt. eigenvalues -- 8.65094 8.66210 8.67888 8.70319 8.72551 Alpha virt. eigenvalues -- 8.72985 8.75270 8.80951 8.86007 8.90511 Alpha virt. eigenvalues -- 9.10510 9.14984 9.17051 9.23435 9.28712 Alpha virt. eigenvalues -- 9.29541 9.48394 9.53835 9.72476 9.73824 Alpha virt. eigenvalues -- 17.53478 17.93457 18.02204 23.74389 23.79088 Alpha virt. eigenvalues -- 23.92478 23.94440 24.00821 24.02177 24.06589 Alpha virt. eigenvalues -- 24.08765 24.09017 24.11288 24.14262 24.14875 Alpha virt. eigenvalues -- 24.16792 24.20818 24.24599 24.25945 24.26917 Alpha virt. eigenvalues -- 24.27794 24.32851 24.34451 24.38420 35.69065 Alpha virt. eigenvalues -- 35.71264 35.81064 35.83046 35.96944 50.22127 Alpha virt. eigenvalues -- 66.99704 67.01766 189.70976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.758132 -0.005107 0.001213 -0.022944 0.005075 0.000456 2 F 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0.004310 0.026243 0.001217 19 C 0.025018 -0.015008 -0.207247 0.004124 -0.032379 -0.016002 20 C 0.233594 -0.008756 0.097056 -0.024472 -0.019014 -0.012829 21 C 0.177003 -0.005520 -0.150611 0.053764 0.009988 -0.012716 22 C -0.642186 -0.006670 -0.030663 -0.066997 0.033503 -0.004150 23 C -3.280750 0.004811 -0.000382 0.037558 -0.004529 0.000002 24 C 2.350696 0.002219 -0.001597 0.010587 -0.009045 -0.000284 25 C 0.397957 0.000365 -0.000255 0.000942 -0.000488 -0.000003 26 C -0.270138 0.000029 -0.000011 0.000159 -0.000091 -0.000001 27 C -0.058033 -0.000017 -0.000001 -0.000243 0.000041 0.000000 28 C -0.033491 0.000013 0.000001 0.000036 -0.000029 -0.000000 29 C -0.022384 0.000023 0.000030 -0.000113 -0.000142 0.000000 30 C 0.338795 0.000319 0.000304 -0.001555 -0.000578 -0.000000 31 C -0.015094 0.000000 0.000000 0.000001 -0.000002 -0.000000 32 H 0.000343 -0.000108 -0.000545 0.003163 -0.008152 -0.024311 33 H 0.000053 -0.000001 -0.001687 -0.002512 0.003864 -0.007985 34 H 0.001896 -0.031240 -0.000925 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-0.824328 0.343533 -0.155217 -0.034258 -0.350361 23 C -1.069615 0.350973 -0.150196 -0.049800 0.387809 -1.285527 24 C 1.123814 -0.193387 0.197638 -0.331684 0.032150 0.171819 25 C 6.869668 0.654057 -0.919487 0.169296 -0.896679 0.851638 26 C 0.654057 7.421938 -0.460012 0.480273 -0.547041 -0.087762 27 C -0.919487 -0.460012 8.235336 -0.203446 -0.913718 -0.525481 28 C 0.169296 0.480273 -0.203446 8.444529 0.440662 0.173005 29 C -0.896679 -0.547041 -0.913718 0.440662 7.944023 -0.420843 30 C 0.851638 -0.087762 -0.525481 0.173005 -0.420843 7.207425 31 C -1.127323 -0.363625 0.621414 -4.413659 0.164702 -0.287907 32 H 0.000006 0.000001 0.000000 0.000000 0.000000 0.000002 33 H -0.000020 -0.000006 -0.000002 0.000001 0.000001 0.000040 34 H -0.015965 -0.010505 -0.000757 -0.000082 0.004411 0.007536 35 H -0.001411 -0.000707 -0.000064 0.000036 0.000568 0.001030 36 H 0.018597 -0.000294 0.000112 0.002638 -0.012664 0.025596 37 H -0.047402 -0.026081 -0.027513 0.001093 0.028861 -0.019882 38 H -0.037219 0.430542 -0.022870 0.007277 -0.067372 0.022876 39 H 0.059867 -0.040000 0.276338 0.032925 0.035835 -0.021883 40 H 0.040588 -0.014122 0.041778 0.023109 0.276489 -0.039752 41 H -0.076677 -0.025818 -0.013902 -0.007069 0.052832 0.363910 42 H -0.001024 0.000290 0.000185 -0.000081 0.000068 -0.001821 43 H 0.001566 0.000511 0.000019 0.000009 -0.000248 -0.000335 31 32 33 34 35 36 1 S -0.015094 0.000343 0.000053 0.001896 -0.000723 0.152611 2 F 0.000000 -0.000108 -0.000001 -0.031240 0.001756 -0.000062 3 F 0.000000 -0.000545 -0.001687 -0.000925 -0.000403 0.027695 4 O 0.000001 0.003163 -0.002512 -0.057709 0.000776 0.000836 5 H -0.000002 -0.008152 0.003864 -0.040490 0.000222 0.012164 6 N -0.000000 -0.024311 -0.007985 -0.000322 0.000068 -0.000163 7 N -0.000000 -0.076898 0.000303 0.003997 0.000334 -0.002492 8 N -0.000000 0.043427 -0.088194 -0.009042 -0.000841 -0.008158 9 N -0.004196 -0.000034 -0.000012 0.003479 0.000476 -0.033441 10 N -0.326580 -0.000000 -0.000000 0.000000 -0.000000 0.000002 11 C 0.000000 0.413968 -0.019745 0.003595 0.000007 -0.005857 12 C -0.000000 -0.039290 0.417387 0.003539 -0.000402 0.018958 13 C -0.000070 -0.003566 -0.009807 0.123115 -0.003416 -0.038061 14 C -0.000474 0.015896 0.050717 0.480200 0.009157 -0.171777 15 C 0.000465 0.006502 0.018473 0.121754 0.026122 -0.151575 16 C 0.000454 -0.002888 0.013839 0.308034 0.062494 0.102948 17 C 0.000010 -0.003391 0.002723 -0.646707 -0.062209 0.062129 18 C -0.000168 -0.001512 0.004707 -0.113773 0.306352 0.040232 19 C -0.000087 -0.003889 -0.004964 0.140784 0.016444 0.068898 20 C -0.000001 0.001571 -0.014361 0.002782 -0.134418 -0.086755 21 C -0.000114 0.003644 0.001642 -0.181749 -0.011533 0.200585 22 C -0.011848 0.000247 0.004734 0.003270 0.002674 0.015879 23 C 0.028497 0.000095 -0.000138 0.042354 0.001597 -0.127344 24 C 0.061867 0.000048 0.000309 -0.111051 -0.005584 0.010507 25 C -1.127323 0.000006 -0.000020 -0.015965 -0.001411 0.018597 26 C -0.363625 0.000001 -0.000006 -0.010505 -0.000707 -0.000294 27 C 0.621414 0.000000 -0.000002 -0.000757 -0.000064 0.000112 28 C -4.413659 0.000000 0.000001 -0.000082 0.000036 0.002638 29 C 0.164702 0.000000 0.000001 0.004411 0.000568 -0.012664 30 C -0.287907 0.000002 0.000040 0.007536 0.001030 0.025596 31 C 12.418292 0.000000 -0.000000 0.000027 0.000010 -0.000316 32 H 0.000000 0.572664 0.001800 0.000574 0.000017 -0.000451 33 H -0.000000 0.001800 0.554597 -0.000556 0.000067 0.006121 34 H 0.000027 0.000574 -0.000556 0.864614 0.001719 -0.010960 35 H 0.000010 0.000017 0.000067 0.001719 0.637257 0.001389 36 H -0.000316 -0.000451 0.006121 -0.010960 0.001389 0.799525 37 H 0.003556 -0.000004 0.000002 0.006457 0.000039 -0.002227 38 H 0.018066 0.000000 0.000001 -0.001830 0.000009 0.001286 39 H -0.055653 -0.000000 -0.000000 0.000060 -0.000000 -0.000090 40 H -0.037839 -0.000000 -0.000000 -0.000045 0.000023 0.000416 41 H 0.023368 0.000001 -0.000018 0.000856 -0.000521 -0.009043 42 H 0.000007 0.001742 -0.029300 0.007660 -0.000154 -0.050355 43 H -0.000001 0.000395 0.000346 -0.006889 -0.000109 -0.012210 37 38 39 40 41 42 1 S -0.261297 0.029817 -0.000092 0.000236 0.002818 -0.010352 2 F 0.000043 0.000015 -0.000000 -0.000001 0.000008 0.000000 3 F 0.000004 -0.000001 -0.000000 -0.000001 0.000022 -0.034219 4 O 0.000451 0.000212 -0.000004 0.000006 -0.000501 0.014047 5 H 0.000598 0.000053 -0.000001 0.000004 -0.000244 -0.014816 6 N 0.000001 -0.000000 0.000000 0.000000 -0.000002 -0.001746 7 N 0.000028 -0.000011 0.000000 -0.000000 0.000028 -0.000653 8 N -0.000023 0.000003 -0.000000 0.000000 -0.000002 0.029737 9 N 0.020179 0.001186 -0.000144 0.001487 -0.040699 0.005147 10 N -0.000025 0.000100 -0.004092 -0.003656 -0.000248 -0.000000 11 C 0.000001 -0.000002 0.000000 0.000000 0.000022 0.015505 12 C 0.000003 0.000002 -0.000000 -0.000000 -0.000059 -0.016843 13 C 0.000742 -0.001191 0.000035 -0.000083 0.004427 0.494949 14 C 0.017324 -0.011887 0.000474 0.000523 0.005982 -0.092848 15 C 0.016198 -0.004210 0.000195 0.000072 -0.004466 -0.102050 16 C -0.004239 0.004493 -0.000194 0.000202 -0.012036 -0.125974 17 C -0.014611 0.003286 -0.000113 0.000193 -0.005273 -0.030014 18 C -0.000845 0.000387 -0.000014 0.000109 -0.002334 0.002739 19 C 0.000578 -0.000235 0.000007 0.000006 -0.002347 0.007794 20 C 0.003516 -0.001175 0.000050 -0.000302 0.013335 0.182203 21 C 0.003205 -0.000255 0.000311 0.000548 -0.001056 -0.012959 22 C 0.103132 -0.050999 0.004326 0.008625 -0.002569 -0.055015 23 C 0.593110 -0.065630 0.010833 0.001745 -0.019750 0.008783 24 C -0.259885 0.082799 -0.003804 -0.005493 0.059288 -0.012335 25 C -0.047402 -0.037219 0.059867 0.040588 -0.076677 -0.001024 26 C -0.026081 0.430542 -0.040000 -0.014122 -0.025818 0.000290 27 C -0.027513 -0.022870 0.276338 0.041778 -0.013902 0.000185 28 C 0.001093 0.007277 0.032925 0.023109 -0.007069 -0.000081 29 C 0.028861 -0.067372 0.035835 0.276489 0.052832 0.000068 30 C -0.019882 0.022876 -0.021883 -0.039752 0.363910 -0.001821 31 C 0.003556 0.018066 -0.055653 -0.037839 0.023368 0.000007 32 H -0.000004 0.000000 -0.000000 -0.000000 0.000001 0.001742 33 H 0.000002 0.000001 -0.000000 -0.000000 -0.000018 -0.029300 34 H 0.006457 -0.001830 0.000060 -0.000045 0.000856 0.007660 35 H 0.000039 0.000009 -0.000000 0.000023 -0.000521 -0.000154 36 H -0.002227 0.001286 -0.000090 0.000416 -0.009043 -0.050355 37 H 0.779409 -0.055124 0.003369 -0.000158 -0.001831 0.000039 38 H -0.055124 0.612055 -0.008443 0.001409 -0.004007 -0.000048 39 H 0.003369 -0.008443 0.523206 -0.001703 0.001420 0.000002 40 H -0.000158 0.001409 -0.001703 0.523545 -0.012064 -0.000001 41 H -0.001831 -0.004007 0.001420 -0.012064 0.581637 0.000383 42 H 0.000039 -0.000048 0.000002 -0.000001 0.000383 0.639323 43 H -0.000101 0.000040 -0.000002 -0.000005 0.000190 -0.015687 43 1 S 0.000036 2 F -0.000010 3 F -0.003655 4 O 0.021123 5 H -0.008842 6 N 0.002175 7 N -0.021952 8 N -0.036266 9 N -0.003864 10 N -0.000000 11 C 0.010684 12 C -0.041278 13 C 0.334102 14 C -0.071294 15 C -0.057024 16 C -0.003925 17 C 0.009332 18 C 0.000443 19 C -0.043179 20 C 0.001813 21 C 0.104930 22 C 0.047366 23 C -0.002333 24 C 0.012478 25 C 0.001566 26 C 0.000511 27 C 0.000019 28 C 0.000009 29 C -0.000248 30 C -0.000335 31 C -0.000001 32 H 0.000395 33 H 0.000346 34 H -0.006889 35 H -0.000109 36 H -0.012210 37 H -0.000101 38 H 0.000040 39 H -0.000002 40 H -0.000005 41 H 0.000190 42 H -0.015687 43 H 0.529892 Mulliken charges: 1 1 S -0.401614 2 F -0.259115 3 F -0.200655 4 O -0.449839 5 H 0.449051 6 N -0.354509 7 N -0.178032 8 N 0.371101 9 N -0.037840 10 N -0.270125 11 C 0.122758 12 C 0.093586 13 C -0.294285 14 C -0.312186 15 C 0.554918 16 C -0.016105 17 C -0.112622 18 C 0.235515 19 C -0.110496 20 C -0.224775 21 C -0.493627 22 C 0.491205 23 C 0.420951 24 C -0.394392 25 C 0.713032 26 C -0.285662 27 C -0.396506 28 C 0.765107 29 C -0.537081 30 C -0.021855 31 C -0.695779 32 H 0.098932 33 H 0.097581 34 H 0.107887 35 H 0.151852 36 H 0.155171 37 H 0.139310 38 H 0.116596 39 H 0.186977 40 H 0.194113 41 H 0.132008 42 H 0.197691 43 H 0.251760 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.401614 2 F -0.259115 3 F -0.200655 4 O -0.000789 6 N -0.354509 7 N -0.178032 8 N 0.371101 9 N -0.037840 10 N -0.270125 11 C 0.221690 12 C 0.191168 13 C 0.155166 14 C -0.312186 15 C 0.554918 16 C 0.091782 17 C -0.112622 18 C 0.387366 19 C -0.110496 20 C -0.224775 21 C -0.338456 22 C 0.491205 23 C 0.560261 24 C -0.394392 25 C 0.713032 26 C -0.169066 27 C -0.209529 28 C 0.765107 29 C -0.342968 30 C 0.110154 31 C -0.695779 Electronic spatial extent (au): = 99986.8027 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7361 Y= -4.4458 Z= -2.6820 Tot= 5.8690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -164.6988 YY= -243.3584 ZZ= -295.7306 XY= 21.6982 XZ= 28.3141 YZ= -64.9809 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 69.8971 YY= -8.7625 ZZ= -61.1346 XY= 21.6982 XZ= 28.3141 YZ= -64.9809 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -991.1068 YYY= -4803.6705 ZZZ= -6274.2245 XYY= -206.7166 XXY= -1230.6187 XXZ= -1117.1582 XZZ= -169.4210 YZZ= -2892.9507 YYZ= -2049.8225 XYZ= 268.7096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7663.0371 YYYY= -71759.0708 ZZZZ= -116835.2337 XXXY= -7064.2241 XXXZ= -4022.7864 YYYX= -6980.0639 YYYZ= -37186.0421 ZZZX= -2886.2535 ZZZY= -57854.3269 XXYY= -10961.8231 XXZZ= -12523.5013 YYZZ= -38683.6627 XXYZ= -8454.7902 YYXZ= 757.7113 ZZXY= -477.5585 N-N= 2.864434408887D+03 E-N=-9.841001056785D+03 KE= 1.749117974538D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C21 H13F2N5O1S1\JACOL\28-Jun-2023\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=n-hexane)\\isavuconazole_2113413_M06L_n- hexane_UV\\0,1\S,0,1.57831,5.33368,7.261295\F,0,-1.127515,7.968462,3.8 17399\F,0,3.875582,9.622281,3.82762\O,0,3.099146,5.642121,4.899178\H,0 ,3.278951,5.389134,3.971797\N,0,5.299219,7.394281,0.962006\N,0,4.42437 1,5.993427,2.492943\N,0,4.96913,7.070862,3.098485\N,0,2.035433,7.54976 6,8.474667\N,0,-0.329099,9.373852,15.482049\C,0,4.644349,6.235762,1.21 2881\C,0,5.481515,7.894424,2.169883\C,0,4.924531,7.192398,4.54663\C,0, 3.516938,6.947937,5.055011\C,0,2.405365,8.022706,4.909234\C,0,1.045692 ,7.535076,4.562274\C,0,0.101547,8.395028,4.137206\C,0,0.338434,9.82705 9,4.26443\C,0,1.627526,10.192314,4.201382\C,0,2.655289,9.363442,4.3453 95\C,0,3.040036,7.600901,6.286246\C,0,2.257428,6.937835,7.349618\C,0,0 .953168,5.546245,8.843934\C,0,1.296772,6.773816,9.340234\C,0,0.946969, 7.315623,10.666764\C,0,0.339312,6.516331,11.643392\C,0,0.007437,7.0414 05,12.882024\C,0,0.286488,8.384015,13.162366\C,0,0.898647,9.190809,12. 197723\C,0,1.225226,8.656073,10.960504\C,0,-0.054507,8.93287,14.447545 \H,0,4.320344,5.552481,0.441558\H,0,5.958831,8.830789,2.419604\H,0,0.8 15533,6.482159,4.667144\H,0,-0.478141,10.461995,4.602256\H,0,3.661858, 8.394635,6.688464\H,0,0.371203,4.766007,9.311841\H,0,0.130352,5.471082 ,11.442034\H,0,-0.461858,6.420073,13.636415\H,0,1.113072,10.22961,12.4 22677\H,0,1.699498,9.270404,10.204417\H,0,5.293346,8.179786,4.814268\H ,0,5.569268,6.427042,4.988209\\Version=ES64L-G16RevA.03\HF=-1754.65070 8\RMSD=4.517e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 1 days 6 hours 27 minutes 25.3 seconds. Elapsed time: 0 days 7 hours 37 minutes 19.4 seconds. File lengths (MBytes): RWF= 4558 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 28 03:25:00 2023.