Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_M06L_opt_n-octanol_UV.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_n-octanol_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-17119.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 17121. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 10-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=n-oct anol) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=25,74=-53/1,2,8,3; 4//1; 5/5=2,38=5,53=25/2; 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.88999 8.11965 6.7365 F -1.79768 10.94588 2.99755 F 2.39051 9.33896 -0.05856 O 1.18379 8.32125 4.4673 N 1.08959 11.28835 4.95149 N 2.38031 11.05616 5.30693 N 2.20794 12.97925 4.10004 N -0.46418 7.30656 6.52953 N 3.54751 3.9618 12.09519 C 2.9984 12.1016 4.77286 C 1.01307 12.42644 4.23039 C 0.04474 10.32549 5.21895 C 0.0561 9.13284 4.22656 C -1.25861 8.30615 4.40991 C -1.27347 7.08255 3.49482 C -1.41332 7.88482 5.84146 C -2.15626 7.39112 8.10159 C -0.86179 7.0222 7.81894 C 2.79591 4.4841 11.36762 C 0.07353 6.37356 8.73915 C -0.23612 6.21471 10.09959 C 0.64954 5.59602 10.96373 C 1.87998 5.11989 10.48209 C 2.20235 5.27584 9.12538 C 1.30684 5.89541 8.26976 C 0.17128 9.63348 2.79661 C 1.24389 9.24687 1.99161 C 1.34433 9.73005 0.69574 C 0.41194 10.5985 0.14876 C -0.65859 10.99663 0.94251 C -0.75639 10.51212 2.2364 H 4.06564 12.23633 4.88428 H 0.07602 12.80661 3.84596 H 1.02309 7.87589 5.31851 H -2.09967 8.95735 4.15195 H -2.71287 7.26261 9.01868 H -1.1768 6.58829 10.49174 H 0.40092 5.48082 12.01324 H 3.15219 4.90833 8.75179 H 1.55422 6.01052 7.22011 H 1.99466 8.57324 2.38464 H 0.52579 10.95494 -0.86833 H -1.41391 11.68053 0.57268 H -0.90904 10.85543 5.17602 H 0.18312 9.94747 6.23466 H -0.41221 6.44321 3.70236 H -2.18366 6.49791 3.64591 H -1.23198 7.38532 2.44537 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889986 8.119653 6.736501 2 9 0 -1.797675 10.945876 2.997545 3 9 0 2.390511 9.338956 -0.058562 4 8 0 1.183787 8.321250 4.467299 5 7 0 1.089593 11.288347 4.951494 6 7 0 2.380305 11.056158 5.306929 7 7 0 2.207940 12.979247 4.100044 8 7 0 -0.464177 7.306556 6.529532 9 7 0 3.547507 3.961797 12.095194 10 6 0 2.998402 12.101598 4.772857 11 6 0 1.013071 12.426443 4.230394 12 6 0 0.044738 10.325493 5.218951 13 6 0 0.056099 9.132835 4.226555 14 6 0 -1.258607 8.306154 4.409906 15 6 0 -1.273472 7.082552 3.494815 16 6 0 -1.413323 7.884818 5.841464 17 6 0 -2.156257 7.391116 8.101589 18 6 0 -0.861793 7.022199 7.818943 19 6 0 2.795907 4.484096 11.367615 20 6 0 0.073526 6.373561 8.739149 21 6 0 -0.236119 6.214707 10.099587 22 6 0 0.649544 5.596020 10.963729 23 6 0 1.879980 5.119886 10.482092 24 6 0 2.202347 5.275840 9.125382 25 6 0 1.306843 5.895407 8.269761 26 6 0 0.171277 9.633479 2.796608 27 6 0 1.243890 9.246868 1.991606 28 6 0 1.344326 9.730051 0.695735 29 6 0 0.411942 10.598505 0.148764 30 6 0 -0.658589 10.996628 0.942510 31 6 0 -0.756392 10.512124 2.236405 32 1 0 4.065637 12.236325 4.884281 33 1 0 0.076016 12.806614 3.845963 34 1 0 1.023089 7.875889 5.318509 35 1 0 -2.099672 8.957345 4.151950 36 1 0 -2.712867 7.262609 9.018677 37 1 0 -1.176802 6.588294 10.491737 38 1 0 0.400917 5.480824 12.013240 39 1 0 3.152185 4.908325 8.751786 40 1 0 1.554223 6.010523 7.220109 41 1 0 1.994662 8.573242 2.384644 42 1 0 0.525785 10.954942 -0.868325 43 1 0 -1.413906 11.680526 0.572680 44 1 0 -0.909040 10.855426 5.176015 45 1 0 0.183117 9.947465 6.234662 46 1 0 -0.412210 6.443208 3.702364 47 1 0 -2.183659 6.497909 3.645908 48 1 0 -1.231981 7.385324 2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812533 0.000000 3 F 8.691561 5.427972 0.000000 4 O 4.667499 4.235322 4.793258 0.000000 5 N 5.391096 3.503073 5.531110 3.007820 0.000000 6 N 6.200218 4.775032 5.633594 3.101025 1.358743 7 N 7.520333 4.625479 5.529833 4.783378 2.198820 8 N 2.566810 5.243834 7.462096 2.828108 4.556212 9 N 9.351186 12.653677 13.340400 9.098175 10.523884 10 C 7.374612 5.243070 5.598601 4.204429 2.082508 11 C 6.329523 3.407681 5.461233 4.115565 1.349483 12 C 3.972568 2.951949 5.859014 2.424748 1.445802 13 C 4.000723 2.869505 4.884075 1.410074 2.497975 14 C 2.847670 3.041955 5.860883 2.443115 3.834167 15 C 3.767920 3.930310 5.580557 2.918599 5.039316 16 C 1.742634 4.195912 7.168959 2.970485 4.317481 17 C 1.712481 6.230262 9.542287 5.022858 5.970515 18 C 2.547480 6.286254 8.831757 4.135873 5.498199 19 C 8.184978 11.528819 12.421414 8.058352 9.506627 20 C 3.980181 7.574528 9.568788 4.824404 6.287594 21 C 4.688515 8.675334 10.947516 6.178699 7.348619 22 C 6.063535 9.903026 11.769938 7.065118 8.291152 23 C 6.766138 10.172795 11.365148 6.849172 8.322388 24 C 6.302847 9.257422 10.044359 5.657714 7.403364 25 C 4.991145 7.933570 9.077077 4.512048 6.335763 26 C 5.213996 2.374770 3.628187 2.353366 2.868000 27 C 6.393244 3.626246 2.350832 2.643754 3.598942 28 C 7.550737 4.080286 1.347747 4.029291 4.539236 29 C 7.774684 3.621965 2.354609 4.942811 4.899113 30 C 6.842985 2.350162 3.612068 4.793343 4.383286 31 C 5.525125 1.360788 4.067701 3.679825 3.373706 32 H 8.292068 6.293128 5.969296 4.879216 3.124103 33 H 6.254597 2.773604 5.711992 4.661728 2.134168 34 H 4.169206 4.771625 5.737883 0.974027 3.432782 35 H 2.829528 2.319075 6.167316 3.359340 4.030416 36 H 2.444222 7.117448 10.618472 6.084380 6.870753 37 H 4.402483 8.691198 11.471734 6.698460 7.610607 38 H 6.755548 10.769557 12.828565 8.100749 9.168961 39 H 7.133150 9.698682 9.891050 5.820608 7.707216 40 H 4.943005 7.309102 8.047167 3.613121 5.763499 41 H 6.557758 4.515181 2.590805 2.249104 3.844433 42 H 8.805665 4.510377 2.596985 5.986500 5.856563 43 H 7.269891 2.562608 4.511652 5.762014 5.059182 44 H 3.720715 2.354482 6.370833 3.362180 2.057271 45 H 3.610637 3.924193 6.696831 2.601824 2.065474 46 H 4.260966 4.763434 5.512274 2.580576 5.224089 47 H 3.560999 4.511515 6.535876 3.916497 5.947019 48 H 4.658547 3.647251 4.817549 3.286351 5.186904 6 7 8 9 10 6 N 0.000000 7 N 2.276961 0.000000 8 N 4.862649 6.724734 0.000000 9 N 9.888016 12.125645 7.632668 0.000000 10 C 1.326733 1.359329 6.169910 10.962413 0.000000 11 C 2.214935 1.322987 5.803580 11.829145 2.083586 12 C 2.448772 3.601917 3.330255 10.002436 3.475296 13 C 3.204421 4.409230 2.984910 10.042163 4.215347 14 C 4.648532 5.826728 2.474496 10.051658 5.714828 15 C 5.694154 6.874412 3.148753 10.341541 6.713652 16 C 4.973403 6.488397 1.307174 8.894328 6.195682 17 C 6.467074 8.141608 2.311201 7.761574 7.735606 18 C 5.752759 7.664195 1.378963 6.862529 7.069656 19 C 8.949673 11.195128 6.480855 1.169218 10.077608 20 C 6.247246 8.349378 2.458050 5.398906 7.556241 21 C 7.297595 9.366266 3.740246 4.834654 8.572728 22 C 8.050343 10.200530 4.881435 3.514127 9.282595 23 C 7.891259 10.129543 5.089138 2.593051 9.087933 24 C 6.929959 9.197637 4.239410 3.515103 8.134442 25 C 6.046821 8.269178 2.855915 4.836668 7.321647 26 C 3.633942 4.128087 4.444445 11.403096 4.241439 27 C 3.944152 4.393809 5.222555 11.632761 4.354670 28 C 4.908658 4.784603 6.570936 12.964352 4.998312 29 C 5.539907 4.950369 7.233168 14.021229 5.507386 30 C 5.318512 4.702955 6.698451 13.840609 5.409815 31 C 4.423003 4.283353 5.365817 12.594683 4.801926 32 H 2.100421 2.148953 6.894105 10.987881 1.081461 33 H 3.241646 2.153940 6.143614 12.582998 3.145873 34 H 3.457785 5.378921 2.000669 8.222911 4.696404 35 H 5.080274 5.893548 3.324582 10.951770 6.021811 36 H 7.355847 9.004845 3.354755 7.717033 8.605893 37 H 7.713433 9.651658 4.089352 5.638143 8.974098 38 H 8.942982 11.050355 5.844034 3.495023 10.149124 39 H 7.089336 9.363230 4.875243 3.497223 8.221843 40 H 5.459039 7.663241 2.496104 5.651275 6.721301 41 H 3.854003 4.732966 4.983019 10.861470 4.377254 42 H 6.448508 5.622468 8.307769 15.036213 6.265109 43 H 6.099097 5.219841 7.451019 14.729655 6.106329 44 H 3.298063 3.922231 3.824185 10.735826 4.121114 45 H 2.630119 4.224714 2.735021 9.027357 3.834448 46 H 5.626018 7.052882 2.956510 9.606058 6.692952 47 H 6.660810 7.842201 3.453377 10.519913 7.715251 48 H 5.891704 6.772222 4.156458 11.299700 6.749563 11 12 13 14 15 11 C 0.000000 12 C 2.515731 0.000000 13 C 3.429820 1.551584 0.000000 14 C 4.708453 2.535940 1.563800 0.000000 15 C 5.858884 3.902177 2.550855 1.528010 0.000000 16 C 5.395303 2.910388 2.514891 1.500273 2.483939 17 C 7.098261 4.665249 4.789989 3.907889 4.700733 18 C 6.752677 4.300408 4.266446 3.664360 4.344100 19 C 10.825863 8.916104 8.950534 8.913861 9.235410 20 C 7.605853 5.292484 5.289367 4.924616 5.460779 21 C 8.636757 6.387335 6.564554 6.147528 6.741830 22 C 9.598158 7.465667 7.632218 7.344281 7.854454 23 C 9.655104 7.626737 7.652584 7.541517 7.913176 24 C 8.746794 6.739026 6.594035 6.587619 6.859214 25 C 7.684869 5.525035 5.328491 5.224147 5.555848 26 C 3.250386 2.522428 1.519427 2.531618 3.013639 27 C 3.895529 3.607929 2.533545 3.604942 3.644312 28 C 4.458035 4.743729 3.805639 4.753715 4.658000 29 C 4.512473 5.090793 4.347780 5.118881 5.137957 30 C 3.955882 4.385549 3.843105 4.429617 4.712996 31 C 3.282013 3.093901 2.554071 3.137297 3.689571 32 H 3.127598 4.464405 5.112793 6.634670 7.549707 33 H 1.081845 2.835848 3.693494 4.727937 5.891461 34 H 4.678850 2.639629 1.925447 2.493356 3.037999 35 H 4.661541 2.758408 2.164188 1.094523 2.151577 36 H 7.967148 5.605672 5.842033 4.944151 5.711158 37 H 8.836512 6.577316 6.873663 6.320317 7.015023 38 H 10.449356 8.352248 8.607470 8.279323 8.827949 39 H 9.030000 7.175156 6.921701 7.060613 7.207596 40 H 7.098963 4.990205 4.577617 4.591206 4.798221 41 H 4.383774 3.860814 2.731997 3.841456 3.759699 42 H 5.329137 6.138611 5.431250 6.169267 6.104893 43 H 4.452581 5.054858 4.690677 5.112221 5.449767 44 H 2.656465 1.091955 2.190956 2.684755 4.146543 45 H 3.294123 1.092576 2.170772 2.846437 4.223285 46 H 6.173276 4.192967 2.779961 2.165080 1.092524 47 H 6.760786 4.700066 3.506637 2.170061 1.092281 48 H 5.799954 4.238795 2.808127 2.169805 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429786 0.000000 18 C 2.226818 1.375364 0.000000 19 C 7.734395 6.606180 5.693313 0.000000 20 C 3.590431 2.532555 1.463671 4.229689 0.000000 21 C 4.722996 3.010459 2.498969 3.714309 1.404246 22 C 5.977593 4.391666 3.769324 2.450790 2.425927 23 C 6.326620 5.207350 4.269482 1.423834 2.805856 24 C 5.537504 4.951765 3.761051 2.450873 2.426118 25 C 4.153756 3.776041 2.485132 3.715617 1.403577 26 C 3.852262 6.211959 5.754117 10.337649 6.778673 27 C 4.872101 7.234411 6.583381 10.630254 7.426640 28 C 6.122748 8.518883 7.933443 11.979823 8.807807 29 C 6.565251 8.951559 8.558272 12.997381 9.579112 30 C 5.852584 8.154455 7.944980 12.768298 9.093752 31 C 4.508963 6.789749 6.584483 11.503693 7.752557 32 H 7.061927 8.516988 7.751059 10.185425 8.072729 33 H 5.515816 7.240236 7.079796 11.542849 8.082540 34 H 2.491920 4.253091 3.245572 7.158130 3.854794 35 H 2.115620 4.249226 4.327121 9.800126 5.695711 36 H 3.488645 1.080453 2.218926 6.601836 2.938116 37 H 4.833421 2.704933 2.726047 4.580090 2.163561 38 H 6.867421 5.048700 4.643533 2.673252 3.409375 39 H 6.178458 5.896318 4.631488 2.673848 3.409577 40 H 3.770938 4.055947 2.686861 4.590595 2.152148 41 H 4.902845 7.163170 6.332194 9.902367 6.993504 42 H 7.629356 10.017663 9.636414 14.026529 10.653504 43 H 6.493650 8.696815 8.632101 13.639712 9.852286 44 H 3.085715 4.702763 4.656279 9.625819 5.809344 45 H 2.637752 3.936116 3.486971 7.938657 4.365462 46 H 2.766987 4.826325 4.181337 8.537342 5.060632 47 H 2.708764 4.544410 4.408677 9.406183 5.572383 48 H 3.437421 5.731246 5.398539 10.210168 6.506898 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.413052 1.404511 0.000000 24 C 2.788667 2.427598 1.403176 0.000000 25 C 2.414735 2.789111 2.413364 1.384875 0.000000 26 C 8.073876 9.123140 9.075178 7.947807 6.724440 27 C 8.782015 9.704686 9.461762 8.220612 7.116986 28 C 10.163065 11.090745 10.831128 9.572625 8.489509 29 C 10.892959 11.918254 11.787624 10.588484 9.427119 30 C 10.339115 11.458735 11.488431 10.386133 9.141881 31 C 8.975974 10.114886 10.198924 9.144988 7.872255 32 H 9.053420 9.629280 9.314306 8.361049 7.699329 33 H 9.091671 10.148113 10.313985 9.439603 8.297572 34 H 5.215730 6.099660 5.915438 4.758486 3.565489 35 H 6.809499 8.078182 8.404429 7.536304 6.159235 36 H 2.898404 4.226885 5.275139 5.302638 4.311402 37 H 1.085465 2.131414 3.391199 3.874030 3.403786 38 H 2.146268 1.084693 2.159240 3.409823 3.873786 39 H 3.873475 3.410107 2.158060 1.084820 2.147549 40 H 3.396823 3.873622 3.397041 2.142403 1.084536 41 H 8.370150 9.180081 8.803833 7.506900 6.502192 42 H 11.972695 12.989644 12.834083 11.616249 10.474424 43 H 11.046462 12.216912 12.332402 11.280337 10.005755 44 H 6.799313 7.974219 8.296355 7.510660 6.251655 45 H 5.389516 6.443346 6.650227 5.853002 4.671570 46 H 6.403724 7.387318 7.278051 6.132518 4.910839 47 H 6.747080 7.898794 8.071278 7.124264 5.824657 48 H 7.806996 8.905294 8.910975 7.801740 6.526029 26 27 28 29 30 26 C 0.000000 27 C 1.395706 0.000000 28 C 2.408119 1.386663 0.000000 29 C 2.828475 2.432103 1.386625 0.000000 30 C 2.446330 2.789568 2.382600 1.390889 0.000000 31 C 1.395139 2.379480 2.719985 2.393890 1.385090 32 H 5.128277 5.026597 5.588458 6.201376 6.276362 33 H 3.343502 4.180235 4.582334 4.319476 3.499390 34 H 3.189779 3.605083 4.991107 5.874726 5.631733 35 H 2.729710 3.991280 4.940002 5.002710 4.066436 36 H 7.256270 8.304995 9.582299 9.978376 9.131672 37 H 8.384836 9.229301 10.591902 11.206382 10.530417 38 H 10.111557 10.739033 12.125670 12.921168 12.414013 39 H 8.165601 8.256184 9.561242 10.672351 10.610100 40 H 5.882662 6.156905 7.513082 8.506368 8.316612 41 H 2.149081 1.082548 2.147919 3.406736 3.871988 42 H 3.911991 3.407697 2.148639 1.083733 2.164163 43 H 3.413072 3.872973 3.380435 2.164300 1.083972 44 H 2.884756 4.166897 5.139751 5.204253 4.243257 45 H 3.452382 4.429402 5.663514 6.124897 5.460411 46 H 3.367296 3.678297 4.788379 5.529357 5.330209 47 H 4.012335 4.694846 5.621116 5.981810 5.465590 48 H 2.673332 3.130684 3.898245 4.278013 3.953337 31 32 33 34 35 31 C 0.000000 32 H 5.765074 0.000000 33 H 2.923742 4.161780 0.000000 34 H 4.428956 5.334703 5.232341 0.000000 35 H 2.809102 7.021328 4.432169 3.504575 0.000000 36 H 7.770866 9.369055 8.079036 5.293838 5.189718 37 H 9.150065 9.530319 9.187131 5.767123 6.830592 38 H 11.056213 10.482797 10.976209 7.137427 8.952040 39 H 9.440854 8.336161 9.793512 5.012672 8.070629 40 H 7.102159 7.108017 7.730253 2.716206 5.607879 41 H 3.368907 4.894415 4.872176 3.168252 4.475989 42 H 3.388128 6.874952 5.084830 6.928549 6.007211 43 H 2.136696 6.994584 3.768597 6.552641 4.549414 44 H 2.963522 5.171016 2.558615 3.554021 2.463539 45 H 4.145790 4.704930 3.727209 2.415847 3.244866 46 H 4.338614 7.416754 6.383723 2.593180 3.061134 47 H 4.487506 8.574187 6.704171 3.870356 2.512361 48 H 3.169657 7.585860 5.750036 3.685233 2.477209 36 37 38 39 40 36 H 0.000000 37 H 2.232510 0.000000 38 H 4.673095 2.455740 0.000000 39 H 6.325561 4.958816 4.305150 0.000000 40 H 4.796939 4.300682 4.958306 2.472723 0.000000 41 H 8.239477 8.928783 10.237819 7.437202 5.490286 42 H 11.039701 12.288915 13.997010 11.662165 9.535603 43 H 9.619779 11.152342 13.138352 11.558965 9.227515 44 H 5.561311 6.821804 8.794884 8.040379 5.806812 45 H 4.831761 5.590715 7.306865 6.367434 4.283754 46 H 5.850438 6.833830 8.405832 6.368472 4.053222 47 H 5.452658 6.920065 8.816277 7.554336 5.194634 48 H 6.739176 8.085938 9.891294 8.070153 5.696594 41 42 43 44 45 41 H 0.000000 42 H 4.290909 0.000000 43 H 4.955478 2.522968 0.000000 44 H 4.629428 6.213105 4.703868 0.000000 45 H 4.471333 7.182260 6.132864 1.771421 0.000000 46 H 3.473682 6.490514 6.182865 4.678264 4.364260 47 H 4.832821 6.898154 6.074271 4.791016 4.919625 48 H 3.438904 5.178075 4.689223 4.427453 4.788093 46 47 48 46 H 0.000000 47 H 1.773192 0.000000 48 H 1.771906 1.770451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2418589 0.0696896 0.0645943 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7383916974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.26D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.13D-07 NBFU= 1059 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2341 102. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2898 912. Error on total polarization charges = 0.01559 SCF Done: E(RM06L) = -1795.66191004 A.U. after 17 cycles NFock= 17 Conv=0.71D-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 Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11826667D+03 Would need an additional 162347600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 9.8629, EpsInf= 2.0435) Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2341 102. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2898 912. 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 3 New state 3 was old state 5 New state 5 was old state 6 New state 6 was old state 9 New state 7 was old state 8 New state 8 was old state 7 New state 9 was old state 10 New state 10 was old state 12 Iteration 2 Dimension 80 NMult 40 NNew 40 New state 10 was old state 11 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 100 NMult 90 NNew 10 Iteration 5 Dimension 109 NMult 100 NNew 9 Iteration 6 Dimension 119 NMult 109 NNew 10 Iteration 7 Dimension 129 NMult 119 NNew 10 Iteration 8 Dimension 138 NMult 129 NNew 9 Iteration 9 Dimension 148 NMult 138 NNew 10 Iteration 10 Dimension 156 NMult 148 NNew 8 Iteration 11 Dimension 162 NMult 156 NNew 6 Iteration 12 Dimension 167 NMult 162 NNew 5 Iteration 13 Dimension 169 NMult 167 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 -0.3958 0.2500 -0.3074 0.3136 0.0276 2 -1.2231 0.8779 -1.1780 3.6546 0.3404 3 1.1087 -0.8611 1.1906 3.3881 0.3323 4 -0.3512 -0.1592 0.5497 0.4508 0.0471 5 0.3290 -0.3448 0.5775 0.5606 0.0590 6 0.0492 -0.0824 0.0024 0.0092 0.0010 7 -0.0326 0.0295 -0.0499 0.0044 0.0005 8 -0.0563 -0.1119 0.1750 0.0463 0.0050 9 0.0222 0.0687 0.0012 0.0052 0.0006 10 -0.1580 -0.1116 0.1422 0.0576 0.0065 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0497 -0.0315 0.0387 0.0050 0.0250 2 0.1628 -0.1169 0.1569 0.0648 0.3092 3 -0.1555 0.1207 -0.1671 0.0667 0.3021 4 0.0528 0.0235 -0.0825 0.0102 0.0432 5 -0.0495 0.0518 -0.0871 0.0127 0.0537 6 -0.0078 0.0126 -0.0004 0.0002 0.0009 7 0.0052 -0.0045 0.0077 0.0001 0.0004 8 0.0085 0.0172 -0.0272 0.0011 0.0045 9 -0.0034 -0.0107 0.0000 0.0001 0.0005 10 0.0258 0.0183 -0.0232 0.0015 0.0060 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.0015 0.8100 -0.5887 2 3.8160 2.6902 -1.9154 3 -3.9659 -2.5841 1.8405 4 -1.6161 0.0657 -0.9007 5 -1.9277 -0.9707 0.5427 6 -0.0330 0.0307 0.1766 7 0.1700 0.0781 -0.0683 8 -0.5346 0.1923 -0.1133 9 0.2023 0.0674 0.1303 10 -0.6598 -0.1002 -0.4833 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0159 -0.7511 1.3363 0.5798 0.8735 -0.0881 2 0.0153 -2.8616 5.0835 1.8282 2.9269 -0.0277 3 -0.0648 2.9924 -5.3334 -1.6925 -2.8458 -0.0768 4 -0.2594 0.8926 -1.3761 0.8106 0.8156 -1.2212 5 -0.1093 1.3283 -2.4777 -0.4740 -0.9527 -0.3526 6 0.0133 0.4738 0.1380 -0.1553 -0.0071 0.0132 7 0.0192 -0.1036 0.1641 0.0634 0.0964 0.0443 8 -0.0573 0.6055 -0.0233 0.1335 0.0916 -0.4880 9 0.0895 -0.3245 -0.0904 -0.0729 -0.0331 -0.1228 10 -0.3442 0.6781 0.0256 0.5707 0.3907 -0.3026 <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 4.4296 0.6522 3.3355 2.8058 89.10 2 35.4276 75.0459 -77.9413 10.8441 89.71 3 16.4506 92.2477 -121.4316 -4.2444 90.12 4 -23.0625 -19.5246 -0.2592 -14.2821 92.92 5 -15.4871 54.3188 -48.8713 -3.3465 90.51 6 1.0245 0.0498 1.4348 0.8364 77.73 7 0.0983 0.2123 -0.3105 0.0000 90.00 8 2.5885 -4.4178 9.7766 2.6491 84.57 9 -2.2526 -0.5631 -3.1279 -1.9812 120.26 10 -22.8991 -0.8179 -8.1649 -10.6273 103.69 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) 1 280.2786 -143.1764 -127.9614 3.0469 2 3300.7015 -1670.1669 -1595.7027 11.6106 3 3109.3071 -1573.5248 -1549.6514 -4.6230 4 -401.4233 7.3975 350.0952 -14.6435 5 448.4990 -236.6868 -221.6007 -3.2629 6 1.1481 1.7912 -0.2988 0.8802 7 3.9147 -1.6275 -2.4093 -0.0407 8 -21.2881 15.2234 14.0249 2.6534 9 -3.1700 -3.2724 -0.1068 -2.1831 10 -73.7126 -7.9089 48.6086 -11.0043 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0197 -0.0079 -0.0119 0.0394 0.0263 2 -0.1992 -0.1026 -0.1848 0.4866 0.3244 3 -0.1724 -0.1039 -0.1989 0.4752 0.3168 4 -0.0186 -0.0037 -0.0454 0.0677 0.0451 5 -0.0163 -0.0179 -0.0503 0.0844 0.0563 6 -0.0004 -0.0010 0.0000 0.0014 0.0009 7 -0.0002 -0.0001 -0.0004 0.0007 0.0005 8 -0.0005 -0.0019 -0.0048 0.0072 0.0048 9 -0.0001 -0.0007 0.0000 0.0008 0.0005 10 -0.0041 -0.0020 -0.0033 0.0094 0.0063 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.5929 eV 345.08 nm f=0.0276 =0.000 112 -> 114 0.64180 113 -> 114 0.29200 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.52987190 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 3.8016 eV 326.14 nm f=0.3404 =0.000 111 -> 114 0.37493 112 -> 114 -0.26734 113 -> 114 0.52145 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.0027 eV 309.75 nm f=0.3323 =0.000 111 -> 114 0.59333 112 -> 114 0.11940 113 -> 114 -0.33052 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.2630 eV 290.84 nm f=0.0471 =0.000 109 -> 114 0.20400 110 -> 114 -0.13707 113 -> 115 0.61278 113 -> 117 -0.16611 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.2951 eV 288.66 nm f=0.0590 =0.000 110 -> 114 0.68033 113 -> 115 0.11166 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.4043 eV 281.51 nm f=0.0010 =0.000 112 -> 115 0.63704 113 -> 116 -0.27950 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.4183 eV 280.62 nm f=0.0005 =0.000 108 -> 114 0.70269 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 4.4256 eV 280.15 nm f=0.0050 =0.000 109 -> 114 -0.26943 112 -> 115 0.22546 113 -> 116 0.59461 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 4.5662 eV 271.52 nm f=0.0006 =0.000 107 -> 114 0.69301 109 -> 114 0.10898 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 4.6186 eV 268.44 nm f=0.0065 =0.000 105 -> 114 -0.14073 106 -> 114 0.14238 107 -> 114 0.12091 109 -> 114 -0.32686 111 -> 115 0.17454 113 -> 115 0.22094 113 -> 116 -0.16467 113 -> 117 0.44696 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58609 -24.53473 -24.52682 -18.97900 -14.27146 Alpha occ. eigenvalues -- -14.20754 -14.19748 -14.18284 -14.17811 -10.15084 Alpha occ. eigenvalues -- -10.14809 -10.14779 -10.13570 -10.12195 -10.11161 Alpha occ. eigenvalues -- -10.11125 -10.10545 -10.10238 -10.10199 -10.09714 Alpha occ. eigenvalues -- -10.09410 -10.09169 -10.08868 -10.08416 -10.08366 Alpha occ. eigenvalues -- -10.07808 -10.07745 -10.07591 -10.07451 -10.07292 Alpha occ. eigenvalues -- -10.05466 -7.94303 -5.85407 -5.84996 -5.84653 Alpha occ. eigenvalues -- -1.22244 -1.21709 -1.05241 -1.02158 -0.95293 Alpha occ. eigenvalues -- -0.88382 -0.88069 -0.85336 -0.85175 -0.82078 Alpha occ. eigenvalues -- -0.80077 -0.78487 -0.77580 -0.75318 -0.74153 Alpha occ. eigenvalues -- -0.73387 -0.71528 -0.70526 -0.64901 -0.63770 Alpha occ. eigenvalues -- -0.61929 -0.60840 -0.60212 -0.59716 -0.58174 Alpha occ. eigenvalues -- -0.56926 -0.56417 -0.53659 -0.53320 -0.51946 Alpha occ. eigenvalues -- -0.51408 -0.50859 -0.49620 -0.49032 -0.47361 Alpha occ. eigenvalues -- -0.46378 -0.45500 -0.44719 -0.44595 -0.43621 Alpha occ. eigenvalues -- -0.43502 -0.43257 -0.42463 -0.41706 -0.41375 Alpha occ. eigenvalues -- -0.41011 -0.40880 -0.40438 -0.40200 -0.39667 Alpha occ. eigenvalues -- -0.38820 -0.38403 -0.38246 -0.37921 -0.36076 Alpha occ. eigenvalues -- -0.35730 -0.35715 -0.35331 -0.34473 -0.34148 Alpha occ. eigenvalues -- -0.33721 -0.33641 -0.33366 -0.32505 -0.31967 Alpha occ. eigenvalues -- -0.31465 -0.31266 -0.28758 -0.28323 -0.27373 Alpha occ. eigenvalues -- -0.26961 -0.26652 -0.26111 -0.26022 -0.25595 Alpha occ. eigenvalues -- -0.24301 -0.23164 -0.22109 Alpha virt. eigenvalues -- -0.09874 -0.07056 -0.05874 -0.05263 -0.04071 Alpha virt. eigenvalues -- -0.03518 -0.02467 -0.01209 -0.01047 -0.00843 Alpha virt. eigenvalues -- -0.00259 0.00048 0.00361 0.00489 0.00720 Alpha virt. eigenvalues -- 0.00919 0.01675 0.02051 0.02136 0.02389 Alpha virt. eigenvalues -- 0.02676 0.03057 0.03681 0.04064 0.04101 Alpha virt. eigenvalues -- 0.04647 0.04900 0.05013 0.05055 0.05575 Alpha virt. eigenvalues -- 0.05768 0.06015 0.06361 0.06408 0.06892 Alpha virt. eigenvalues -- 0.07172 0.07477 0.07717 0.07983 0.08177 Alpha virt. eigenvalues -- 0.08462 0.08744 0.09109 0.09419 0.09484 Alpha virt. eigenvalues -- 0.09827 0.10267 0.10374 0.10475 0.10573 Alpha virt. eigenvalues -- 0.10860 0.11162 0.11377 0.11449 0.11821 Alpha virt. eigenvalues -- 0.11864 0.11932 0.12063 0.12384 0.12449 Alpha virt. eigenvalues -- 0.12698 0.12817 0.13041 0.13061 0.13293 Alpha virt. eigenvalues -- 0.13599 0.13678 0.13773 0.14090 0.14257 Alpha virt. eigenvalues -- 0.14361 0.14542 0.14873 0.14936 0.15202 Alpha virt. eigenvalues -- 0.15232 0.15601 0.15873 0.16172 0.16263 Alpha virt. eigenvalues -- 0.16495 0.16732 0.16894 0.17023 0.17203 Alpha virt. eigenvalues -- 0.17352 0.17538 0.17686 0.17856 0.18296 Alpha virt. eigenvalues -- 0.18352 0.18661 0.18783 0.18936 0.19525 Alpha virt. eigenvalues -- 0.19582 0.19813 0.20089 0.20332 0.20557 Alpha virt. eigenvalues -- 0.20748 0.20921 0.21341 0.21604 0.21986 Alpha virt. eigenvalues -- 0.22061 0.22150 0.22456 0.22670 0.22878 Alpha virt. eigenvalues -- 0.23008 0.23393 0.23428 0.23676 0.23791 Alpha virt. eigenvalues -- 0.24044 0.24203 0.24350 0.24421 0.24836 Alpha virt. eigenvalues -- 0.25004 0.25183 0.25553 0.25770 0.25918 Alpha virt. eigenvalues -- 0.26095 0.26212 0.26469 0.26602 0.26861 Alpha virt. eigenvalues -- 0.26892 0.27079 0.27304 0.27592 0.27882 Alpha virt. eigenvalues -- 0.28002 0.28126 0.28353 0.29044 0.29210 Alpha virt. eigenvalues -- 0.29382 0.29533 0.29591 0.29719 0.29982 Alpha virt. eigenvalues -- 0.30161 0.30506 0.30632 0.30908 0.31047 Alpha virt. eigenvalues -- 0.31500 0.31852 0.32092 0.32280 0.32818 Alpha virt. eigenvalues -- 0.33034 0.33314 0.33975 0.34018 0.34211 Alpha virt. eigenvalues -- 0.34267 0.34866 0.34937 0.35387 0.35734 Alpha virt. eigenvalues -- 0.36017 0.36195 0.36844 0.37004 0.37242 Alpha virt. eigenvalues -- 0.37684 0.37872 0.38228 0.38451 0.38702 Alpha virt. eigenvalues -- 0.38975 0.39331 0.39533 0.40015 0.40159 Alpha virt. eigenvalues -- 0.40330 0.40633 0.40770 0.41280 0.41715 Alpha virt. eigenvalues -- 0.42306 0.42395 0.42672 0.43231 0.43426 Alpha virt. eigenvalues -- 0.43713 0.44041 0.44131 0.44354 0.44623 Alpha virt. eigenvalues -- 0.44915 0.45356 0.45491 0.45891 0.46335 Alpha virt. eigenvalues -- 0.46771 0.47076 0.47223 0.47487 0.47674 Alpha virt. eigenvalues -- 0.48186 0.48463 0.48892 0.49069 0.49433 Alpha virt. eigenvalues -- 0.49656 0.50170 0.50424 0.50713 0.50930 Alpha virt. eigenvalues -- 0.51481 0.51586 0.52022 0.52341 0.52948 Alpha virt. eigenvalues -- 0.53333 0.54030 0.54103 0.54476 0.54526 Alpha virt. eigenvalues -- 0.54674 0.55305 0.55717 0.56227 0.56641 Alpha virt. eigenvalues -- 0.57048 0.57441 0.57699 0.57915 0.58247 Alpha virt. eigenvalues -- 0.58397 0.59121 0.59225 0.59530 0.59667 Alpha virt. eigenvalues -- 0.60056 0.60539 0.60879 0.61042 0.61262 Alpha virt. eigenvalues -- 0.61644 0.61939 0.62380 0.62562 0.63102 Alpha virt. eigenvalues -- 0.63649 0.63832 0.64080 0.64277 0.64553 Alpha virt. eigenvalues -- 0.64760 0.65513 0.65701 0.66236 0.66499 Alpha virt. eigenvalues -- 0.67008 0.67420 0.67585 0.67723 0.67923 Alpha virt. eigenvalues -- 0.68410 0.68729 0.68941 0.69325 0.69788 Alpha virt. eigenvalues -- 0.70297 0.70632 0.70888 0.71358 0.71527 Alpha virt. eigenvalues -- 0.71811 0.72118 0.72324 0.72963 0.73115 Alpha virt. eigenvalues -- 0.73343 0.73700 0.74106 0.74597 0.74941 Alpha virt. eigenvalues -- 0.75477 0.75594 0.75781 0.76161 0.76200 Alpha virt. eigenvalues -- 0.76703 0.76909 0.77286 0.77749 0.77857 Alpha virt. eigenvalues -- 0.78505 0.78831 0.79221 0.79803 0.80108 Alpha virt. eigenvalues -- 0.80351 0.80574 0.81028 0.81375 0.81627 Alpha virt. eigenvalues -- 0.81864 0.82184 0.82265 0.83039 0.83095 Alpha virt. eigenvalues -- 0.83442 0.83815 0.84215 0.84415 0.85290 Alpha virt. eigenvalues -- 0.85547 0.85990 0.86398 0.86717 0.86971 Alpha virt. eigenvalues -- 0.87038 0.87320 0.87470 0.87692 0.88044 Alpha virt. eigenvalues -- 0.88251 0.88458 0.89124 0.89268 0.89725 Alpha virt. eigenvalues -- 0.89971 0.90573 0.90766 0.91231 0.91678 Alpha virt. eigenvalues -- 0.92037 0.92115 0.92501 0.92848 0.93622 Alpha virt. eigenvalues -- 0.93686 0.93977 0.94388 0.94766 0.94823 Alpha virt. eigenvalues -- 0.95175 0.95953 0.96170 0.96288 0.97015 Alpha virt. eigenvalues -- 0.97370 0.98124 0.98429 0.98658 0.99001 Alpha virt. eigenvalues -- 0.99345 0.99867 1.00232 1.00444 1.00854 Alpha virt. eigenvalues -- 1.01294 1.01549 1.02341 1.02547 1.02706 Alpha virt. eigenvalues -- 1.03055 1.03735 1.04007 1.04412 1.05245 Alpha virt. eigenvalues -- 1.05468 1.05956 1.06563 1.07116 1.07680 Alpha virt. eigenvalues -- 1.07928 1.09223 1.09393 1.09524 1.10031 Alpha virt. eigenvalues -- 1.10217 1.11235 1.11563 1.11762 1.12340 Alpha virt. eigenvalues -- 1.12752 1.13727 1.13830 1.14984 1.15848 Alpha virt. eigenvalues -- 1.16441 1.16637 1.16869 1.17038 1.17577 Alpha virt. eigenvalues -- 1.18059 1.18741 1.19224 1.19955 1.20381 Alpha virt. eigenvalues -- 1.20543 1.20974 1.21308 1.21744 1.22578 Alpha virt. eigenvalues -- 1.23138 1.23288 1.24174 1.24710 1.25292 Alpha virt. eigenvalues -- 1.26840 1.27056 1.27326 1.27799 1.28468 Alpha virt. eigenvalues -- 1.28626 1.29231 1.30324 1.30491 1.31513 Alpha virt. eigenvalues -- 1.31884 1.32558 1.32765 1.33406 1.34156 Alpha virt. eigenvalues -- 1.34393 1.35086 1.35630 1.36003 1.36712 Alpha virt. eigenvalues -- 1.37669 1.38292 1.38834 1.39192 1.40558 Alpha virt. eigenvalues -- 1.40995 1.41300 1.41966 1.42160 1.42406 Alpha virt. eigenvalues -- 1.43488 1.43791 1.43864 1.44480 1.45125 Alpha virt. eigenvalues -- 1.45284 1.45943 1.46289 1.47132 1.47822 Alpha virt. eigenvalues -- 1.47978 1.49078 1.49558 1.49757 1.50954 Alpha virt. eigenvalues -- 1.51144 1.51784 1.52985 1.53400 1.53835 Alpha virt. eigenvalues -- 1.54041 1.54431 1.54720 1.55313 1.56600 Alpha virt. eigenvalues -- 1.58087 1.58565 1.58778 1.59946 1.60201 Alpha virt. eigenvalues -- 1.61238 1.61661 1.63015 1.63448 1.64168 Alpha virt. eigenvalues -- 1.65439 1.66654 1.67063 1.67875 1.68789 Alpha virt. eigenvalues -- 1.69481 1.69958 1.70519 1.71473 1.72864 Alpha virt. eigenvalues -- 1.73358 1.74249 1.74798 1.75406 1.75606 Alpha virt. eigenvalues -- 1.76968 1.77946 1.79156 1.79905 1.80469 Alpha virt. eigenvalues -- 1.81909 1.82164 1.82351 1.83524 1.84164 Alpha virt. eigenvalues -- 1.84552 1.86560 1.87247 1.87417 1.89889 Alpha virt. eigenvalues -- 1.90365 1.90507 1.90929 1.91615 1.92785 Alpha virt. eigenvalues -- 1.92956 1.93341 1.95249 1.95862 1.97072 Alpha virt. eigenvalues -- 1.97606 1.99944 2.00601 2.01129 2.02509 Alpha virt. eigenvalues -- 2.02790 2.03538 2.05316 2.05725 2.06455 Alpha virt. eigenvalues -- 2.07848 2.07900 2.08265 2.08982 2.09887 Alpha virt. eigenvalues -- 2.10892 2.12120 2.12607 2.12864 2.13351 Alpha virt. eigenvalues -- 2.14823 2.15683 2.16217 2.18015 2.18325 Alpha virt. eigenvalues -- 2.19690 2.20138 2.21408 2.22889 2.23432 Alpha virt. eigenvalues -- 2.24680 2.26882 2.28556 2.29386 2.30478 Alpha virt. eigenvalues -- 2.30911 2.32121 2.33123 2.34215 2.35027 Alpha virt. eigenvalues -- 2.37686 2.39133 2.39836 2.41021 2.41739 Alpha virt. eigenvalues -- 2.42496 2.42983 2.43951 2.45591 2.47295 Alpha virt. eigenvalues -- 2.47844 2.49197 2.50377 2.50637 2.51493 Alpha virt. eigenvalues -- 2.52376 2.53287 2.55058 2.55683 2.57488 Alpha virt. eigenvalues -- 2.57672 2.59009 2.59803 2.60092 2.61068 Alpha virt. eigenvalues -- 2.62206 2.62606 2.64273 2.66513 2.67139 Alpha virt. eigenvalues -- 2.68422 2.69284 2.69516 2.71760 2.73225 Alpha virt. eigenvalues -- 2.73331 2.76399 2.78239 2.79311 2.80321 Alpha virt. eigenvalues -- 2.81574 2.82123 2.83009 2.83813 2.86176 Alpha virt. eigenvalues -- 2.86955 2.87539 2.88957 2.90133 2.90492 Alpha virt. eigenvalues -- 2.92384 2.92570 2.93535 2.93764 2.93816 Alpha virt. eigenvalues -- 2.94431 2.94935 2.96592 2.96806 2.97639 Alpha virt. eigenvalues -- 2.97740 2.98942 3.00117 3.00861 3.01524 Alpha virt. eigenvalues -- 3.02913 3.03253 3.04349 3.04815 3.07366 Alpha virt. eigenvalues -- 3.07930 3.08243 3.09356 3.11351 3.11702 Alpha virt. eigenvalues -- 3.12125 3.13166 3.14342 3.15110 3.16062 Alpha virt. eigenvalues -- 3.16952 3.17670 3.18386 3.18907 3.20071 Alpha virt. eigenvalues -- 3.21208 3.22454 3.23182 3.24657 3.25020 Alpha virt. eigenvalues -- 3.25801 3.27315 3.28561 3.29568 3.30014 Alpha virt. eigenvalues -- 3.30534 3.31775 3.33265 3.33951 3.34427 Alpha virt. eigenvalues -- 3.34734 3.35074 3.36971 3.38400 3.38638 Alpha virt. eigenvalues -- 3.39370 3.40305 3.40693 3.41441 3.42552 Alpha virt. eigenvalues -- 3.43849 3.44459 3.44893 3.45204 3.45509 Alpha virt. eigenvalues -- 3.46640 3.46745 3.47216 3.47396 3.47971 Alpha virt. eigenvalues -- 3.48611 3.48841 3.49745 3.50281 3.51543 Alpha virt. eigenvalues -- 3.52275 3.52878 3.53235 3.53318 3.53553 Alpha virt. eigenvalues -- 3.54747 3.55045 3.55397 3.56983 3.57368 Alpha virt. eigenvalues -- 3.58381 3.58659 3.59938 3.60652 3.61049 Alpha virt. eigenvalues -- 3.61372 3.62327 3.62603 3.63294 3.63587 Alpha virt. eigenvalues -- 3.63883 3.64153 3.65118 3.65544 3.65781 Alpha virt. eigenvalues -- 3.66023 3.66823 3.67381 3.68566 3.69055 Alpha virt. eigenvalues -- 3.69311 3.69946 3.71305 3.71644 3.72046 Alpha virt. eigenvalues -- 3.72867 3.73003 3.73716 3.74251 3.75041 Alpha virt. eigenvalues -- 3.75674 3.76285 3.76775 3.77228 3.77528 Alpha virt. eigenvalues -- 3.79288 3.80640 3.80798 3.81112 3.81860 Alpha virt. eigenvalues -- 3.82638 3.83329 3.83745 3.84892 3.85531 Alpha virt. eigenvalues -- 3.86523 3.86966 3.87277 3.88236 3.88615 Alpha virt. eigenvalues -- 3.89180 3.91021 3.91641 3.92642 3.93627 Alpha virt. eigenvalues -- 3.95198 3.95727 3.96198 3.97479 3.98343 Alpha virt. eigenvalues -- 3.98812 4.00007 4.00717 4.01985 4.03387 Alpha virt. eigenvalues -- 4.05581 4.07567 4.08682 4.09470 4.09813 Alpha virt. eigenvalues -- 4.10911 4.12403 4.13178 4.14426 4.14945 Alpha virt. eigenvalues -- 4.15518 4.15809 4.16659 4.17656 4.19506 Alpha virt. eigenvalues -- 4.19971 4.20985 4.23077 4.23833 4.24491 Alpha virt. eigenvalues -- 4.26058 4.27308 4.27626 4.29286 4.29468 Alpha virt. eigenvalues -- 4.31616 4.32857 4.35483 4.39487 4.41090 Alpha virt. eigenvalues -- 4.45210 4.45829 4.48189 4.53408 4.59551 Alpha virt. eigenvalues -- 4.60366 4.61312 4.63440 4.66559 4.67949 Alpha virt. eigenvalues -- 4.70767 4.77792 4.78749 4.81866 4.88770 Alpha virt. eigenvalues -- 4.90370 4.91180 4.91668 4.92866 4.95565 Alpha virt. eigenvalues -- 4.98071 5.05131 5.08532 5.12596 5.12792 Alpha virt. eigenvalues -- 5.15050 5.15723 5.17935 5.19469 5.20238 Alpha virt. eigenvalues -- 5.20680 5.23925 5.26713 5.27456 5.28030 Alpha virt. eigenvalues -- 5.31046 5.33223 5.37126 5.38357 5.39423 Alpha virt. eigenvalues -- 5.41403 5.44154 5.46989 5.51573 5.57802 Alpha virt. eigenvalues -- 5.63825 5.65446 5.70327 5.74261 5.78720 Alpha virt. eigenvalues -- 5.82609 5.87290 6.04886 6.07330 6.48074 Alpha virt. eigenvalues -- 6.58205 6.62673 6.75106 6.90624 6.97078 Alpha virt. eigenvalues -- 7.13511 7.28196 7.32719 7.44329 7.67746 Alpha virt. eigenvalues -- 8.19010 8.25591 8.26154 8.27349 8.27588 Alpha virt. eigenvalues -- 8.30331 8.31439 8.35963 8.36819 8.42071 Alpha virt. eigenvalues -- 8.44436 8.44974 8.46292 8.47939 8.48448 Alpha virt. eigenvalues -- 8.50412 8.52091 8.52697 8.53746 8.56763 Alpha virt. eigenvalues -- 8.56859 8.57331 8.58406 8.61289 8.63493 Alpha virt. eigenvalues -- 8.64750 8.65768 8.66778 8.67944 8.68529 Alpha virt. eigenvalues -- 8.69905 8.70552 8.70772 8.71963 8.72945 Alpha virt. eigenvalues -- 8.73963 8.74747 8.79072 8.80312 8.81041 Alpha virt. eigenvalues -- 8.82221 8.83718 8.87006 8.88064 8.89798 Alpha virt. eigenvalues -- 8.90036 8.90806 8.92816 8.94859 8.96133 Alpha virt. eigenvalues -- 8.97987 9.21508 9.24654 9.32254 9.36641 Alpha virt. eigenvalues -- 9.38693 9.43450 9.46439 9.69946 9.78192 Alpha virt. eigenvalues -- 9.97507 10.02092 17.50182 17.91652 18.02135 Alpha virt. eigenvalues -- 23.83459 23.87226 24.00779 24.04792 24.11891 Alpha virt. eigenvalues -- 24.13806 24.15327 24.15916 24.16886 24.19322 Alpha virt. eigenvalues -- 24.20251 24.21045 24.22202 24.23836 24.27933 Alpha virt. eigenvalues -- 24.30089 24.30868 24.33602 24.34108 24.38688 Alpha virt. eigenvalues -- 24.38825 24.42507 35.80202 35.82221 35.93733 Alpha virt. eigenvalues -- 35.95941 36.06035 50.45020 67.22059 67.27534 Alpha virt. eigenvalues -- 190.04861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.950222 -0.008428 0.000015 0.024974 -0.037052 -0.013974 2 F -0.008428 9.353798 0.000132 -0.001046 -0.026467 -0.002587 3 F 0.000015 0.000132 9.375754 0.002288 0.001104 0.000109 4 O 0.024974 -0.001046 0.002288 8.656689 0.026348 -0.038040 5 N -0.037052 -0.026467 0.001104 0.026348 6.702087 -0.079675 6 N -0.013974 -0.002587 0.000109 -0.038040 -0.079675 7.599584 7 N 0.000013 0.002047 0.000466 -0.001347 -0.078593 0.017495 8 N -0.205447 0.000621 -0.000016 0.082653 0.015321 0.006007 9 N 0.000059 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.001284 -0.000068 -0.000732 0.000074 0.047567 0.371072 11 C 0.009935 -0.037617 -0.005842 -0.014636 0.396772 -0.175377 12 C 0.532420 0.057234 0.001250 -0.034464 -0.842770 -0.683641 13 C -0.140592 -0.138012 -0.026448 0.053126 -0.138159 0.085529 14 C 0.648384 -0.050563 0.005935 -0.047081 -0.114669 -0.150707 15 C -0.306116 -0.000887 -0.003861 0.071585 0.014279 0.002478 16 C -3.217668 0.030513 0.000434 0.092083 -0.067475 -0.072920 17 C -4.592648 -0.001324 -0.000004 -0.028335 0.036462 0.011517 18 C 4.205428 0.005726 0.000029 -0.051045 -0.037147 -0.040164 19 C -0.023564 0.000000 0.000000 0.000361 0.000045 0.000197 20 C 0.491186 0.000024 -0.000001 -0.007203 -0.003668 -0.002685 21 C -0.424816 0.000021 0.000000 -0.003526 0.000437 0.000288 22 C -0.035556 -0.000001 0.000000 0.000759 -0.000798 0.000057 23 C -0.064267 0.000000 0.000000 -0.000110 -0.000054 0.000959 24 C -0.068680 0.000000 0.000001 -0.004144 0.000097 0.006243 25 C 0.503868 0.000015 0.000000 0.020626 -0.000479 0.001913 26 C -0.264023 -0.030078 -0.084501 -0.097417 0.118809 0.469679 27 C 0.045169 0.016561 -0.119496 -0.054367 0.150111 0.072880 28 C 0.031735 -0.005602 0.369624 0.047474 -0.023819 -0.091827 29 C -0.014511 0.085961 -0.184312 0.041120 0.003581 0.069785 30 C -0.009664 -0.001470 0.045964 -0.025509 0.110922 -0.058689 31 C -0.210056 0.104452 0.006789 -0.057302 0.250349 0.030622 32 H -0.000058 -0.000027 -0.000108 -0.000917 0.024102 -0.019530 33 H 0.004149 0.013177 -0.000392 0.001193 -0.057862 -0.005826 34 H 0.010163 -0.000212 0.000392 0.020718 -0.067696 0.077011 35 H -0.225017 0.024999 0.000360 -0.025749 -0.029045 -0.017874 36 H -0.254372 -0.000039 0.000000 -0.001265 -0.000658 -0.000068 37 H 0.010412 0.000004 0.000000 0.000297 0.000264 0.000067 38 H 0.001236 0.000000 0.000000 0.000009 -0.000010 -0.000001 39 H 0.000381 0.000000 0.000000 -0.000098 0.000052 0.000015 40 H 0.009802 0.000051 -0.000011 0.006557 0.003667 -0.003158 41 H -0.004267 -0.000455 -0.018037 -0.008442 0.006092 -0.007071 42 H -0.000162 -0.000219 -0.019879 -0.000161 -0.001308 0.000897 43 H 0.001614 -0.031159 -0.000345 -0.000517 0.001294 -0.002577 44 H -0.094522 -0.030198 -0.000070 0.000201 0.177711 0.055193 45 H -0.082749 0.000871 0.000041 0.004500 -0.084962 0.058401 46 H -0.015756 -0.001490 0.000722 -0.000591 0.001629 0.000202 47 H 0.040176 -0.000195 -0.000216 0.005598 -0.001920 -0.000737 48 H -0.010048 0.001201 -0.002234 0.006060 0.005040 0.001413 7 8 9 10 11 12 1 S 0.000013 -0.205447 0.000059 -0.001284 0.009935 0.532420 2 F 0.002047 0.000621 0.000000 -0.000068 -0.037617 0.057234 3 F 0.000466 -0.000016 0.000000 -0.000732 -0.005842 0.001250 4 O -0.001347 0.082653 0.000000 0.000074 -0.014636 -0.034464 5 N -0.078593 0.015321 0.000000 0.047567 0.396772 -0.842770 6 N 0.017495 0.006007 0.000000 0.371072 -0.175377 -0.683641 7 N 6.788214 0.000197 0.000000 0.343788 0.320692 0.085450 8 N 0.000197 7.551881 -0.000009 0.001261 0.008282 0.118382 9 N 0.000000 -0.000009 6.433735 0.000000 0.000000 0.000005 10 C 0.343788 0.001261 0.000000 5.265950 -0.386587 -0.082941 11 C 0.320692 0.008282 0.000000 -0.386587 6.270708 -0.986534 12 C 0.085450 0.118382 0.000005 -0.082941 -0.986534 15.246972 13 C 0.036133 0.104599 -0.000015 -0.084317 0.116497 -2.155829 14 C 0.002637 -0.468228 0.000027 -0.027255 -0.145160 1.164310 15 C -0.000050 0.144953 0.000000 0.004151 -0.000618 -0.267401 16 C 0.003505 0.116164 -0.000157 -0.016411 -0.059745 0.379589 17 C -0.000444 0.061514 0.000532 0.005762 -0.000607 -0.299198 18 C 0.000216 -0.164404 -0.001882 -0.008978 0.007343 0.192749 19 C 0.000000 0.003258 0.076623 0.000047 -0.000017 -0.001368 20 C 0.000017 -0.192278 0.039394 -0.001792 0.000002 -0.010368 21 C -0.000018 -0.079400 0.004898 -0.000148 0.000363 -0.045492 22 C 0.000002 -0.029028 -0.034207 -0.000088 -0.000039 0.001709 23 C -0.000003 0.045256 0.602896 0.000086 -0.000018 -0.004115 24 C -0.000009 0.034550 0.001171 0.001546 -0.000475 -0.025575 25 C 0.000020 0.215662 -0.005940 0.000012 0.000519 0.038353 26 C 0.011909 0.121960 -0.000003 0.085020 0.102992 -2.560439 27 C -0.028079 0.005022 0.000000 0.040012 0.123246 -1.531753 28 C 0.015428 0.000453 0.000000 -0.053649 -0.062312 0.716014 29 C 0.004590 0.003547 0.000000 0.020506 0.057178 -0.439283 30 C -0.031982 -0.014949 0.000000 0.009585 0.107032 -0.451258 31 C -0.010301 -0.001097 0.000000 0.038269 0.042042 -1.235761 32 H 0.000231 -0.000215 0.000000 0.355024 -0.041200 0.014070 33 H 0.020029 -0.000351 0.000000 -0.036687 0.311508 0.143905 34 H 0.000155 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-0.001490 -0.000195 0.001201 3 F -0.000345 -0.000070 0.000041 0.000722 -0.000216 -0.002234 4 O -0.000517 0.000201 0.004500 -0.000591 0.005598 0.006060 5 N 0.001294 0.177711 -0.084962 0.001629 -0.001920 0.005040 6 N -0.002577 0.055193 0.058401 0.000202 -0.000737 0.001413 7 N -0.001427 -0.011511 0.007336 0.000082 0.000003 0.000034 8 N -0.000122 0.024627 -0.026531 -0.006615 -0.012297 0.018655 9 N 0.000000 0.000000 -0.000014 0.000000 0.000000 0.000000 10 C 0.000623 0.014602 -0.035566 -0.000567 -0.000233 0.001113 11 C 0.003551 0.010457 -0.009305 0.003078 -0.000683 -0.006818 12 C 0.008204 -0.271954 0.253548 -0.025466 0.005891 -0.000013 13 C -0.000515 -0.074716 0.164860 0.098294 -0.073006 0.034990 14 C -0.001550 -0.033192 -0.064567 -0.060928 0.009461 -0.151498 15 C 0.000314 0.079256 -0.069633 0.265763 0.442674 0.483508 16 C -0.003133 0.049794 0.062746 -0.048978 0.009282 -0.111435 17 C -0.000508 0.085600 -0.001316 -0.000860 -0.008971 -0.012373 18 C 0.000061 -0.138965 -0.047213 -0.056658 -0.006891 -0.009900 19 C 0.000000 0.000186 0.002101 0.000321 -0.000153 0.000017 20 C -0.000031 -0.007561 0.008744 -0.003476 0.000496 -0.001904 21 C -0.000018 -0.003298 -0.002951 0.002053 -0.000459 -0.000657 22 C -0.000001 -0.001240 -0.001392 0.000978 0.000369 -0.000117 23 C 0.000000 0.000337 0.008493 0.001521 -0.000986 0.000157 24 C 0.000001 0.004848 0.000953 -0.001522 -0.001531 0.000946 25 C 0.000040 -0.002555 0.002195 0.003865 -0.002186 0.003900 26 C 0.002018 0.128127 0.012321 0.081195 -0.033277 0.024308 27 C 0.009692 -0.009078 0.035039 0.049313 -0.016431 0.031112 28 C -0.010151 -0.054291 0.008158 0.020333 -0.000226 -0.030326 29 C -0.111452 0.019475 0.003357 0.004155 0.000765 0.010532 30 C 0.360606 0.042440 -0.033902 -0.021699 0.007215 0.019060 31 C 0.033268 0.202240 -0.019631 -0.008644 -0.005711 0.062671 32 H 0.000073 0.002323 -0.004974 -0.000019 -0.000015 0.000002 33 H -0.004156 -0.035031 0.016493 0.000027 0.000099 -0.001626 34 H -0.000524 0.000631 0.029461 0.002794 0.003253 0.000373 35 H -0.006649 -0.030026 0.006965 -0.006292 -0.011024 -0.028026 36 H -0.000012 0.001423 -0.002976 -0.001482 0.001852 -0.000893 37 H 0.000001 0.000268 -0.000094 0.000659 -0.000621 0.000127 38 H 0.000000 -0.000010 -0.000274 -0.000059 0.000056 -0.000007 39 H 0.000000 0.000058 -0.000482 0.000262 -0.000001 -0.000001 40 H -0.000002 -0.000646 -0.004804 -0.004528 0.000323 0.000551 41 H 0.002123 0.002819 -0.004198 -0.001777 0.000197 0.000595 42 H 0.011202 0.000184 -0.000212 -0.000003 0.000092 -0.000737 43 H 0.410247 -0.000692 0.000015 0.000294 -0.000018 -0.000344 44 H -0.000692 0.596923 -0.091379 0.000875 -0.000794 0.006057 45 H 0.000015 -0.091379 0.592711 0.005046 -0.002416 0.000053 46 H 0.000294 0.000875 0.005046 0.437110 -0.000890 -0.012498 47 H -0.000018 -0.000794 -0.002416 -0.000890 0.345608 0.019271 48 H -0.000344 0.006057 0.000053 -0.012498 0.019271 0.421702 Mulliken charges: 1 1 S -1.196045 2 F -0.329263 3 F -0.344902 4 O -0.661978 5 N 0.600143 6 N -0.472486 7 N -0.497930 8 N -0.429991 9 N -0.113342 10 C 0.124227 11 C 0.082029 12 C -1.127001 13 C -0.197366 14 C -0.369051 15 C -1.045087 16 C 2.006393 17 C 1.193479 18 C -1.011435 19 C -1.408477 20 C 0.435956 21 C -0.212455 22 C -0.487887 23 C 1.286886 24 C -0.562410 25 C -0.313020 26 C 0.348933 27 C -0.460415 28 C 0.063307 29 C -0.150136 30 C -0.341677 31 C 0.284763 32 H 0.262311 33 H 0.227717 34 H 0.471140 35 H 0.314735 36 H 0.281498 37 H 0.271758 38 H 0.326322 39 H 0.332904 40 H 0.308202 41 H 0.358479 42 H 0.310863 43 H 0.330663 44 H 0.385074 45 H 0.307131 46 H 0.300227 47 H 0.289208 48 H 0.228007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.196045 2 F -0.329263 3 F -0.344902 4 O -0.190838 5 N 0.600143 6 N -0.472486 7 N -0.497930 8 N -0.429991 9 N -0.113342 10 C 0.386539 11 C 0.309746 12 C -0.434796 13 C -0.197366 14 C -0.054316 15 C -0.227645 16 C 2.006393 17 C 1.474978 18 C -1.011435 19 C -1.408477 20 C 0.435956 21 C 0.059303 22 C -0.161565 23 C 1.286886 24 C -0.229507 25 C -0.004817 26 C 0.348933 27 C -0.101937 28 C 0.063307 29 C 0.160727 30 C -0.011014 31 C 0.284763 Electronic spatial extent (au): = 100258.1384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3695 Y= 1.0492 Z= -2.3024 Tot= 11.6476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.7756 YY= -197.0454 ZZ= -233.2589 XY= -90.0192 XZ= -86.6587 YZ= 10.6184 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9177 YY= 12.6479 ZZ= -23.5656 XY= -90.0192 XZ= -86.6587 YZ= 10.6184 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.3416 YYY= -5219.1012 ZZZ= -3997.1134 XYY= -926.7493 XXY= -1639.3028 XXZ= -1198.1874 XZZ= -984.3262 YZZ= -1440.3816 YYZ= -1016.9586 XYZ= -517.4650 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3705.8535 YYYY= -97114.2145 ZZZZ= -61043.8638 XXXY= -1977.8819 XXXZ= -2517.9064 YYYX= -10873.5409 YYYZ= -25133.7998 ZZZX= -12202.2329 ZZZY= -22993.6157 XXYY= -15647.7365 XXZZ= -10778.5991 YYZZ= -20368.7513 XXYZ= -8158.3187 YYXZ= -4485.5673 ZZXY= -5103.4485 N-N= 3.124738391697D+03 E-N=-1.045742223637D+04 KE= 1.789526787604D+03 1\1\GINC-JACEK-WORKSTATION\SP\RM06L TD-FC\6-311++G(2d,3p)\C22H17F2N5O1 S1\JACOL\10-Feb-2024\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=n-octanol)\\gaussian input\\0,1\S,0,-2.889986,8.119 653,6.736501\F,0,-1.797675,10.945876,2.997545\F,0,2.390511,9.338956,-0 .058562\O,0,1.183787,8.32125,4.467299\N,0,1.089593,11.288347,4.951494\ N,0,2.380305,11.056158,5.306929\N,0,2.20794,12.979247,4.100044\N,0,-0. 464177,7.306556,6.529532\N,0,3.547507,3.961797,12.095194\C,0,2.998402, 12.101598,4.772857\C,0,1.013071,12.426443,4.230394\C,0,0.044738,10.325 493,5.218951\C,0,0.056099,9.132835,4.226555\C,0,-1.258607,8.306154,4.4 09906\C,0,-1.273472,7.082552,3.494815\C,0,-1.413323,7.884818,5.841464\ C,0,-2.156257,7.391116,8.101589\C,0,-0.861793,7.022199,7.818943\C,0,2. 795907,4.484096,11.367615\C,0,0.073526,6.373561,8.739149\C,0,-0.236119 ,6.214707,10.099587\C,0,0.649544,5.59602,10.963729\C,0,1.87998,5.11988 6,10.482092\C,0,2.202347,5.27584,9.125382\C,0,1.306843,5.895407,8.2697 61\C,0,0.171277,9.633479,2.796608\C,0,1.24389,9.246868,1.991606\C,0,1. 344326,9.730051,0.695735\C,0,0.411942,10.598505,0.148764\C,0,-0.658589 ,10.996628,0.94251\C,0,-0.756392,10.512124,2.236405\H,0,4.065637,12.23 6325,4.884281\H,0,0.076016,12.806614,3.845963\H,0,1.023089,7.875889,5. 318509\H,0,-2.099672,8.957345,4.15195\H,0,-2.712867,7.262609,9.018677\ H,0,-1.176802,6.588294,10.491737\H,0,0.400917,5.480824,12.01324\H,0,3. 152185,4.908325,8.751786\H,0,1.554223,6.010523,7.220109\H,0,1.994662,8 .573242,2.384644\H,0,0.525785,10.954942,-0.868325\H,0,-1.413906,11.680 526,0.57268\H,0,-0.90904,10.855426,5.176015\H,0,0.183117,9.947465,6.23 4662\H,0,-0.41221,6.443208,3.702364\H,0,-2.183659,6.497909,3.645908\H, 0,-1.231981,7.385324,2.445366\\Version=ES64L-G09RevD.01\HF=-1795.66191 \RMSD=7.090e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 1 days 7 hours 19 minutes 59.4 seconds. File lengths (MBytes): RWF= 2024 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 16:41:30 2024.