Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632563/Gau-26278.inp" -scrdir="/scratch/webmo-13362/632563/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26279. Copyright (c) 1988-2019, 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 C.01, 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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=chloroform) Geom=Connecti vity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,72=7,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------------------------------------- C17H18O2 R,R-acetal of hydrobenzoin C2 (PCM=chloroform) ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 C 5 B5 4 A4 2 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 9 D11 0 O 2 B14 1 A13 3 D12 0 C 15 B15 2 A14 1 D13 0 O 1 B16 2 A15 3 D14 0 C 16 B17 17 A16 1 D15 0 H 18 B18 16 A17 17 D16 0 H 18 B19 16 A18 17 D17 0 H 18 B20 16 A19 17 D18 0 C 16 B21 17 A20 1 D19 0 H 22 B22 16 A21 17 D20 0 H 22 B23 16 A22 17 D21 0 H 22 B24 16 A23 17 D22 0 H 1 B25 2 A24 3 D23 0 C 1 B26 2 A25 3 D24 0 C 27 B27 1 A26 2 D25 0 C 28 B28 27 A27 1 D26 0 C 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 H 32 B32 31 A31 30 D30 0 H 31 B33 30 A32 29 D31 0 H 30 B34 29 A33 28 D32 0 H 29 B35 28 A34 27 D33 0 H 28 B36 27 A35 32 D34 0 Variables: B1 1.54535 B2 1.09643 B3 1.50568 B4 1.39681 B5 1.39025 B6 1.39307 B7 1.39088 B8 1.39217 B9 1.08434 B10 1.08356 B11 1.08354 B12 1.08373 B13 1.08284 B14 1.42852 B15 1.43686 B16 1.42852 B17 1.52117 B18 1.09139 B19 1.09065 B20 1.09112 B21 1.52117 B22 1.09112 B23 1.09139 B24 1.09065 B25 1.09643 B26 1.50568 B27 1.39681 B28 1.39025 B29 1.39307 B30 1.39088 B31 1.39217 B32 1.08434 B33 1.08356 B34 1.08354 B35 1.08373 B36 1.08284 A1 108.66251 A2 115.65107 A3 121.18894 A4 120.46774 A5 120.2358 A6 119.63969 A7 120.04468 A8 119.73655 A9 120.15757 A10 120.16315 A11 119.7514 A12 119.51524 A13 101.60773 A14 108.66342 A15 101.60773 A16 110.68855 A17 110.12821 A18 110.19227 A19 110.16159 A20 108.21948 A21 110.16159 A22 110.12821 A23 110.19227 A24 108.66251 A25 115.65107 A26 121.18894 A27 120.46774 A28 120.2358 A29 119.63969 A30 120.04468 A31 119.73655 A32 120.15757 A33 120.16315 A34 119.7514 A35 119.51524 D1 123.52758 D2 73.95868 D3 -178.10684 D4 0.22554 D5 -0.33006 D6 -0.01457 D7 -179.38948 D8 -179.55165 D9 -179.948 D10 -179.63504 D11 -178.80958 D12 -116.11689 D13 30.18695 D14 79.79138 D15 104.4907 D16 -174.62224 D17 -54.67865 D18 65.50393 D19 -131.23409 D20 -178.93171 D21 -59.05788 D22 60.88571 D23 -164.09174 D24 -40.56416 D25 73.95868 D26 -178.10684 D27 0.22554 D28 -0.33006 D29 -0.01457 D30 -179.38948 D31 -179.55165 D32 -179.948 D33 -179.63504 D34 -178.80958 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.545354 3 1 0 1.038782 0.000000 1.896205 4 6 0 -0.749685 1.131467 2.197148 5 6 0 -2.146119 1.159896 2.212629 6 6 0 -2.823094 2.231287 2.784144 7 6 0 -2.113464 3.291340 3.343925 8 6 0 -0.722794 3.269351 3.334405 9 6 0 -0.046572 2.192265 2.768055 10 1 0 1.037627 2.175583 2.772215 11 1 0 -0.162436 4.085984 3.773951 12 1 0 -2.642283 4.125372 3.789796 13 1 0 -3.906743 2.238578 2.795073 14 1 0 -2.701272 0.332131 1.789371 15 8 0 -0.615978 -1.256430 1.832786 16 6 0 -0.303866 -2.174749 0.772677 17 8 0 0.248002 -1.377149 -0.287432 18 6 0 -1.595643 -2.842525 0.326189 19 1 0 -2.056236 -3.367735 1.164726 20 1 0 -2.296759 -2.094744 -0.046330 21 1 0 -1.391821 -3.562570 -0.467869 22 6 0 0.755403 -3.171024 1.219165 23 1 0 0.362024 -3.807626 2.013223 24 1 0 1.054396 -3.802367 0.380628 25 1 0 1.634633 -2.644056 1.591684 26 1 0 -0.998999 0.284728 -0.350851 27 6 0 1.031107 0.882647 -0.651794 28 6 0 2.381852 0.527227 -0.667275 29 6 0 3.326566 1.372029 -1.238791 30 6 0 2.934672 2.585992 -1.798572 31 6 0 1.591235 2.946025 -1.789051 32 6 0 0.645684 2.095540 -1.222701 33 1 0 -0.401565 2.376673 -1.226861 34 1 0 1.276175 3.884975 -2.228598 35 1 0 3.671845 3.243134 -2.244442 36 1 0 4.370711 1.082015 -1.249720 37 1 0 2.688854 -0.421002 -0.244017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545354 0.000000 3 H 2.162096 1.096433 0.000000 4 C 2.582578 1.505683 2.137616 0.000000 5 C 3.293465 2.529119 3.404274 1.396809 0.000000 6 C 4.549721 3.805668 4.547655 2.419337 1.390253 7 C 5.146017 4.305173 4.781786 2.800008 2.413287 8 C 4.725394 3.796287 3.982491 2.421699 2.781014 9 C 3.531335 2.510616 2.596949 1.394846 2.404658 10 H 3.673555 2.704629 2.345326 2.148340 3.388362 11 H 5.564563 4.657070 4.654474 3.400050 3.864547 12 H 6.193780 5.388680 5.844196 3.883545 3.395244 13 H 5.299652 4.672866 5.502492 3.398562 2.145365 14 H 3.257150 2.732531 3.756292 2.148001 1.082837 15 O 2.305894 1.428517 2.078670 2.419233 2.885177 16 C 2.327852 2.327852 2.791872 3.627525 4.072741 17 O 1.428517 2.305894 2.700026 3.669016 4.291704 18 C 3.276038 3.480286 4.181518 4.473114 4.458817 19 H 4.114162 3.964167 4.632044 4.797478 4.648185 20 H 3.108891 3.492351 4.391723 4.223159 3.964627 21 H 3.853307 4.322284 4.918189 5.435866 5.482310 22 C 3.480286 3.276038 3.254855 4.661885 5.306851 23 H 4.322284 3.853307 3.869071 5.066001 5.568376 24 H 3.964167 4.114162 4.093313 5.558523 6.182522 25 H 3.492351 3.108891 2.727417 4.506233 5.399047 26 H 1.096433 2.162096 3.046782 2.696558 2.941638 27 C 1.505683 2.582578 2.696558 3.368918 4.286788 28 C 2.529119 3.293465 2.941638 4.286788 5.403392 29 C 3.805668 4.549721 4.116384 5.336607 6.473607 30 C 4.305173 5.146017 4.892149 5.626358 6.628569 31 C 3.796287 4.725394 4.750303 4.966117 5.759472 32 C 2.510616 3.531335 3.778014 3.817311 4.524499 33 H 2.704629 3.673555 4.180516 3.659995 4.044022 34 H 4.657070 5.564563 5.671277 5.592239 6.233991 35 H 5.388680 6.193780 5.881827 6.613379 7.619322 36 H 4.672866 5.299652 4.708434 6.172666 7.379906 37 H 2.732531 3.257150 2.735056 4.493663 5.649010 6 7 8 9 10 6 C 0.000000 7 C 1.393069 0.000000 8 C 2.406579 1.390877 0.000000 9 C 2.776842 2.410733 1.392172 0.000000 10 H 3.861141 3.391334 2.147433 1.084336 0.000000 11 H 3.390976 2.150092 1.083555 2.147423 2.468453 12 H 2.152112 1.083540 2.150486 3.393902 4.287061 13 H 1.083728 2.150673 3.389823 3.860543 4.944824 14 H 2.147373 3.393976 3.863776 3.386052 4.282950 15 O 4.235637 5.020779 4.769588 3.618349 3.923728 16 C 5.459457 6.305878 6.031267 4.808175 4.972237 17 O 5.646860 6.368522 5.970772 4.707812 4.754666 18 C 5.769900 6.855594 6.867770 5.806155 6.172403 19 H 5.878745 7.006816 7.108902 6.125603 6.548616 20 H 5.196457 6.366894 6.533013 5.600228 6.107210 21 H 6.796537 7.875699 7.847295 6.737880 7.023301 22 C 6.666316 7.382896 6.938137 5.639778 5.574748 23 H 6.870791 7.635059 7.280519 6.060974 6.068879 24 H 7.564179 8.314875 7.867173 6.545804 6.438622 25 H 6.712843 7.235158 6.600222 5.253599 4.997898 26 H 4.116384 4.892149 4.750303 3.778014 4.180516 27 C 5.336607 5.626358 4.966117 3.817311 3.659995 28 C 6.473607 6.628569 5.759472 4.524499 4.044022 29 C 7.398693 7.367427 6.396192 5.301477 4.687548 30 C 7.367427 7.240613 6.339676 5.467807 4.965814 31 C 6.396192 6.339676 5.631082 4.900794 4.658885 32 C 5.301477 5.467807 4.900794 4.051507 4.014895 33 H 4.687548 4.965814 4.658885 4.014895 4.254917 34 H 6.683283 6.549433 5.943220 5.438884 5.290279 35 H 8.276155 8.043754 7.101906 6.328987 5.765901 36 H 8.327288 8.247862 7.193222 6.073513 5.336787 37 H 6.825392 7.051034 6.169535 4.835732 4.308881 11 12 13 14 15 11 H 0.000000 12 H 2.480211 0.000000 13 H 4.288467 2.479581 0.000000 14 H 4.947288 4.288806 2.469643 0.000000 15 O 5.702211 6.074504 4.895938 2.621805 0.000000 16 C 6.944381 7.366324 6.045516 3.614646 1.436856 17 O 6.819760 7.433389 6.311674 3.991612 2.292675 18 C 7.870539 7.851345 6.103620 3.666300 2.396930 19 H 8.121112 7.961225 6.124799 3.807264 2.641639 20 H 7.573064 7.316085 5.426168 3.069715 2.656854 21 H 8.832034 8.876701 7.115121 4.688122 3.348616 22 C 7.748131 8.449249 7.313199 4.954375 2.433698 23 H 8.104585 8.666864 7.442462 5.154753 2.738183 24 H 8.673028 9.388126 8.181410 5.760527 3.373530 25 H 7.299671 8.303545 7.482988 5.262778 2.654973 26 H 5.671277 5.881827 4.708434 2.735056 2.700026 27 C 5.592239 6.613379 6.172666 4.493663 3.669016 28 C 6.233991 7.619322 7.379906 5.649010 4.291704 29 C 6.683283 8.276155 8.327288 6.825392 5.646860 30 C 6.549433 8.043754 8.247862 7.051034 6.368522 31 C 5.943220 7.101906 7.193222 6.169535 5.970772 32 C 5.438884 6.328987 6.073513 4.835732 4.707812 33 H 5.290279 5.765901 5.336787 4.308881 4.754666 34 H 6.175807 7.185622 7.403413 6.677339 6.819760 35 H 7.185622 8.778301 9.156464 8.084689 7.433389 36 H 7.403413 9.156464 9.285162 7.733779 6.311674 37 H 6.677339 8.084689 7.733779 5.809934 3.991612 16 17 18 19 20 16 C 0.000000 17 O 1.436856 0.000000 18 C 1.521172 2.433698 0.000000 19 H 2.155857 3.373530 1.091391 0.000000 20 H 2.156107 2.654973 1.090647 1.773419 0.000000 21 H 2.156073 2.738183 1.091117 1.773351 1.775140 22 C 1.521172 2.396930 2.536284 2.819037 3.474989 23 H 2.156073 3.348616 2.758616 2.600275 3.774235 24 H 2.155857 2.641639 2.819037 3.237244 3.785302 25 H 2.156107 2.656854 3.474989 3.785302 4.294261 26 H 2.791872 2.078670 3.254855 4.093313 2.727417 27 C 3.627525 2.419233 4.661885 5.558523 4.506233 28 C 4.072741 2.885177 5.306851 6.182522 5.399047 29 C 5.459457 4.235637 6.666316 7.564179 6.712843 30 C 6.305878 5.020779 7.382896 8.314875 7.235158 31 C 6.031267 4.769588 6.938137 7.867173 6.600222 32 C 4.808175 3.618349 5.639778 6.545804 5.253599 33 H 4.972237 3.923728 5.574748 6.438622 4.997898 34 H 6.944381 5.702211 7.748131 8.673028 7.299671 35 H 7.366324 6.074504 8.449249 9.388126 8.303545 36 H 6.045516 4.895938 7.313199 8.181410 7.482988 37 H 3.614646 2.621805 4.954375 5.760527 5.262778 21 22 23 24 25 21 H 0.000000 22 C 2.758616 0.000000 23 H 3.048252 1.091117 0.000000 24 H 2.600275 1.091391 1.773351 0.000000 25 H 3.774235 1.090647 1.775140 1.773419 0.000000 26 H 3.869071 4.181518 4.918189 4.632044 4.391723 27 C 5.066001 4.473114 5.435866 4.797478 4.223159 28 C 5.568376 4.458817 5.482310 4.648185 3.964627 29 C 6.870791 5.769900 6.796537 5.878745 5.196457 30 C 7.635059 6.855594 7.875699 7.006816 6.366894 31 C 7.280519 6.867770 7.847295 7.108902 6.533013 32 C 6.060974 5.806155 6.737880 6.125603 5.600228 33 H 6.068879 6.172403 7.023301 6.548616 6.107210 34 H 8.104585 7.870539 8.832034 8.121112 7.573064 35 H 8.666864 7.851345 8.876701 7.961225 7.316085 36 H 7.442462 6.103620 7.115121 6.124798 5.426168 37 H 5.154753 3.666300 4.688122 3.807264 3.069715 26 27 28 29 30 26 H 0.000000 27 C 2.137616 0.000000 28 C 3.404274 1.396809 0.000000 29 C 4.547655 2.419337 1.390253 0.000000 30 C 4.781786 2.800008 2.413287 1.393069 0.000000 31 C 3.982491 2.421699 2.781014 2.406579 1.390877 32 C 2.596949 1.394846 2.404658 2.776842 2.410733 33 H 2.345326 2.148340 3.388362 3.861141 3.391334 34 H 4.654474 3.400050 3.864547 3.390976 2.150092 35 H 5.844196 3.883545 3.395244 2.152112 1.083540 36 H 5.502492 3.398562 2.145365 1.083728 2.150673 37 H 3.756292 2.148001 1.082837 2.147373 3.393976 31 32 33 34 35 31 C 0.000000 32 C 1.392172 0.000000 33 H 2.147433 1.084336 0.000000 34 H 1.083555 2.147423 2.468453 0.000000 35 H 2.150486 3.393902 4.287061 2.480211 0.000000 36 H 3.389823 3.860543 4.944824 4.288467 2.479581 37 H 3.863776 3.386052 4.282950 4.947288 4.288806 36 37 36 H 0.000000 37 H 2.469643 0.000000 Stoichiometry C17H18O2 Framework group C2[C2(C),X(C16H18O2)] Deg. of freedom 53 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653783 -0.411822 0.564557 2 6 0 0.653783 0.411822 0.564557 3 1 0 1.498972 -0.271667 0.420810 4 6 0 0.726110 1.519923 -0.452283 5 6 0 0.000000 2.701696 -0.287199 6 6 0 0.047212 3.699045 -1.254603 7 6 0 0.817255 3.526856 -2.402656 8 6 0 1.544891 2.353844 -2.573320 9 6 0 1.502072 1.359212 -1.600172 10 1 0 2.079120 0.450931 -1.733682 11 1 0 2.152360 2.214158 -3.459639 12 1 0 0.853866 4.305294 -3.155486 13 1 0 -0.516086 4.613807 -1.111868 14 1 0 -0.590118 2.844397 0.609424 15 8 0 0.664508 0.934087 1.894138 16 6 0 0.000000 0.000000 2.760432 17 8 0 -0.664508 -0.934087 1.894138 18 6 0 -1.010403 0.766335 3.600540 19 1 0 -0.505283 1.537734 4.184434 20 1 0 -1.750840 1.242871 2.956974 21 1 0 -1.521583 0.088009 4.285453 22 6 0 1.010403 -0.766335 3.600540 23 1 0 1.521583 -0.088009 4.285453 24 1 0 0.505283 -1.537734 4.184434 25 1 0 1.750840 -1.242871 2.956974 26 1 0 -1.498972 0.271667 0.420810 27 6 0 -0.726110 -1.519923 -0.452283 28 6 0 -0.000000 -2.701696 -0.287199 29 6 0 -0.047212 -3.699045 -1.254603 30 6 0 -0.817255 -3.526856 -2.402656 31 6 0 -1.544891 -2.353844 -2.573320 32 6 0 -1.502072 -1.359212 -1.600172 33 1 0 -2.079120 -0.450931 -1.733682 34 1 0 -2.152360 -2.214158 -3.459639 35 1 0 -0.853866 -4.305294 -3.155486 36 1 0 0.516086 -4.613807 -1.111868 37 1 0 0.590118 -2.844397 0.609424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4080831 0.3555135 0.2171254 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted cartesian basis functions of B symmetry. There are 312 symmetry adapted basis functions of A symmetry. There are 309 symmetry adapted basis functions of B symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.4533072021 Hartrees. NAtoms= 37 NActive= 37 NUniq= 19 SFac= 3.79D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : 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= 37. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.47D-06 NBF= 312 309 NBsUse= 619 1.00D-06 EigRej= 8.16D-07 NBFU= 311 308 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. 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= 21870000. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 2678 2660. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 203. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 2017 664. Error on total polarization charges = 0.01737 SCF Done: E(RB3LYP) = -809.338490699 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 619 NBasis= 621 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 619 NOA= 68 NOB= 68 NVA= 551 NVB= 551 **** Warning!!: The largest alpha MO coefficient is 0.14400087D+03 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.25D-12 3.33D-08 XBig12= 2.84D+02 2.85D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.25D-12 3.33D-08 XBig12= 6.52D-01 2.43D-01. 3 vectors produced by pass 2 Test12= 1.25D-12 3.33D-08 XBig12= 2.54D-03 1.66D-02. 3 vectors produced by pass 3 Test12= 1.25D-12 3.33D-08 XBig12= 5.83D-06 4.48D-04. 3 vectors produced by pass 4 Test12= 1.25D-12 3.33D-08 XBig12= 1.09D-08 2.32D-05. 3 vectors produced by pass 5 Test12= 1.25D-12 3.33D-08 XBig12= 3.19D-11 1.12D-06. 3 vectors produced by pass 6 Test12= 1.25D-12 3.33D-08 XBig12= 7.73D-14 4.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 89.3378 Anisotropy = 39.1215 XX= 78.2916 YX= 15.4689 ZX= 0.3685 XY= 4.8032 YY= 82.8875 ZY= -16.6709 XZ= -5.3528 YZ= -13.6249 ZZ= 106.8342 Eigenvalues: 68.3526 84.2419 115.4188 2 C Isotropic = 89.3378 Anisotropy = 39.1215 XX= 78.2916 YX= 15.4689 ZX= -0.3685 XY= 4.8032 YY= 82.8875 ZY= 16.6709 XZ= 5.3528 YZ= 13.6249 ZZ= 106.8342 Eigenvalues: 68.3526 84.2419 115.4188 3 H Isotropic = 27.1073 Anisotropy = 5.6693 XX= 26.4249 YX= -1.1251 ZX= -0.9139 XY= -1.8707 YY= 26.1000 ZY= 1.9612 XZ= -3.7807 YZ= 0.2902 ZZ= 28.7970 Eigenvalues: 24.5283 25.9068 30.8868 4 C Isotropic = 38.8742 Anisotropy = 189.5909 XX= 103.7411 YX= 51.8521 ZX= 55.4432 XY= 44.6953 YY= 4.2653 ZY= 66.7014 XZ= 60.8018 YZ= 65.9479 ZZ= 8.6162 Eigenvalues: -60.1904 11.5448 165.2682 5 C Isotropic = 51.7658 Anisotropy = 189.8282 XX= 93.4727 YX= 49.3532 ZX= 102.1430 XY= 53.8861 YY= 54.2421 ZY= 17.0843 XZ= 91.3089 YZ= 14.9306 ZZ= 7.5826 Eigenvalues: -57.4889 34.4684 178.3179 6 C Isotropic = 49.6054 Anisotropy = 186.4863 XX= 92.1471 YX= 89.7016 ZX= 58.3284 XY= 87.7618 YY= -9.1646 ZY= 15.2787 XZ= 56.4681 YZ= 13.6317 ZZ= 65.8339 Eigenvalues: -63.0342 37.9208 173.9297 7 C Isotropic = 49.9720 Anisotropy = 185.6671 XX= 121.0466 YX= 43.9200 ZX= 49.5165 XY= 41.8512 YY= 12.2450 ZY= 74.0509 XZ= 52.9133 YZ= 75.7729 ZZ= 16.6245 Eigenvalues: -60.6680 36.8341 173.7501 8 C Isotropic = 50.3418 Anisotropy = 184.5377 XX= 89.2177 YX= 51.4244 ZX= 94.7809 XY= 50.6421 YY= 61.5776 ZY= 16.6246 XZ= 94.0847 YZ= 16.2058 ZZ= 0.2301 Eigenvalues: -61.3146 38.9731 173.3669 9 C Isotropic = 49.3934 Anisotropy = 172.4784 XX= 81.8764 YX= 85.8898 ZX= 61.1882 XY= 82.9577 YY= -6.8204 ZY= 18.7864 XZ= 47.4583 YZ= 7.2343 ZZ= 73.1243 Eigenvalues: -60.2581 44.0593 164.3790 10 H Isotropic = 24.9347 Anisotropy = 9.1784 XX= 24.3917 YX= 2.3462 ZX= -3.3359 XY= 1.7998 YY= 23.8574 ZY= -2.6388 XZ= -3.7164 YZ= -3.4719 ZZ= 26.5549 Eigenvalues: 21.7144 22.0361 31.0536 11 H Isotropic = 24.5014 Anisotropy = 5.6316 XX= 22.5341 YX= -0.8586 ZX= -1.0109 XY= -1.3599 YY= 26.8555 ZY= -2.1507 XZ= -1.0525 YZ= -2.5796 ZZ= 24.1145 Eigenvalues: 21.1757 24.0726 28.2558 12 H Isotropic = 24.3177 Anisotropy = 4.2867 XX= 23.4442 YX= -1.5202 ZX= -2.4487 XY= -2.0457 YY= 25.1000 ZY= 0.2204 XZ= -2.1784 YZ= 0.1219 ZZ= 24.4087 Eigenvalues: 21.1204 24.6572 27.1755 13 H Isotropic = 24.1236 Anisotropy = 5.7172 XX= 21.8639 YX= -0.0416 ZX= -1.8589 XY= -0.5461 YY= 24.5466 ZY= -2.1738 XZ= -1.8481 YZ= -2.3662 ZZ= 25.9604 Eigenvalues: 20.7657 23.6702 27.9351 14 H Isotropic = 23.8417 Anisotropy = 10.9089 XX= 19.7561 YX= -1.8097 ZX= 0.9582 XY= -2.9843 YY= 28.9273 ZY= -3.1310 XZ= 0.6343 YZ= -3.9662 ZZ= 22.8418 Eigenvalues: 19.1652 21.2457 31.1143 15 O Isotropic = 182.4837 Anisotropy = 96.0631 XX= 120.1748 YX= 62.7541 ZX= -7.7714 XY= 71.5989 YY= 204.5963 ZY= -0.6769 XZ= -8.4955 YZ= -14.7515 ZZ= 222.6801 Eigenvalues: 82.9655 217.9599 246.5258 16 C Isotropic = 66.0569 Anisotropy = 44.6159 XX= 69.0899 YX= 24.9246 ZX= -0.0000 XY= 26.4802 YY= 71.0689 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 58.0119 Eigenvalues: 44.3580 58.0119 95.8008 17 O Isotropic = 182.4837 Anisotropy = 96.0631 XX= 120.1748 YX= 62.7541 ZX= 7.7714 XY= 71.5989 YY= 204.5963 ZY= 0.6769 XZ= 8.4955 YZ= 14.7515 ZZ= 222.6801 Eigenvalues: 82.9655 217.9599 246.5258 18 C Isotropic = 155.6955 Anisotropy = 42.7104 XX= 163.0523 YX= -12.9196 ZX= -16.0068 XY= -14.7791 YY= 151.6456 ZY= 9.3237 XZ= -17.3166 YZ= 10.6204 ZZ= 152.3887 Eigenvalues: 140.2225 142.6949 184.1691 19 H Isotropic = 30.3135 Anisotropy = 8.1740 XX= 27.7039 YX= -0.7835 ZX= -0.0901 XY= 0.3168 YY= 31.4877 ZY= 4.2278 XZ= 0.3849 YZ= 4.0564 ZZ= 31.7490 Eigenvalues: 27.2954 27.8823 35.7629 20 H Isotropic = 30.1865 Anisotropy = 7.1003 XX= 31.5339 YX= -4.6417 ZX= 0.3361 XY= -4.2263 YY= 29.1054 ZY= -1.0071 XZ= -0.8768 YZ= 0.7114 ZZ= 29.9202 Eigenvalues: 25.7036 29.9359 34.9200 21 H Isotropic = 30.4149 Anisotropy = 8.6097 XX= 30.4500 YX= 0.8045 ZX= -4.7934 XY= -0.2575 YY= 28.4365 ZY= -1.2954 XZ= -3.9598 YZ= -1.9628 ZZ= 32.3581 Eigenvalues: 26.5351 28.5549 36.1547 22 C Isotropic = 155.6955 Anisotropy = 42.7104 XX= 163.0523 YX= -12.9196 ZX= 16.0068 XY= -14.7791 YY= 151.6456 ZY= -9.3237 XZ= 17.3166 YZ= -10.6204 ZZ= 152.3887 Eigenvalues: 140.2225 142.6949 184.1691 23 H Isotropic = 30.4149 Anisotropy = 8.6097 XX= 30.4500 YX= 0.8045 ZX= 4.7934 XY= -0.2575 YY= 28.4365 ZY= 1.2954 XZ= 3.9598 YZ= 1.9628 ZZ= 32.3581 Eigenvalues: 26.5351 28.5549 36.1547 24 H Isotropic = 30.3135 Anisotropy = 8.1740 XX= 27.7039 YX= -0.7835 ZX= 0.0901 XY= 0.3168 YY= 31.4877 ZY= -4.2278 XZ= -0.3849 YZ= -4.0564 ZZ= 31.7490 Eigenvalues: 27.2954 27.8823 35.7629 25 H Isotropic = 30.1865 Anisotropy = 7.1003 XX= 31.5339 YX= -4.6417 ZX= -0.3361 XY= -4.2263 YY= 29.1054 ZY= 1.0071 XZ= 0.8768 YZ= -0.7114 ZZ= 29.9202 Eigenvalues: 25.7036 29.9359 34.9200 26 H Isotropic = 27.1073 Anisotropy = 5.6693 XX= 26.4249 YX= -1.1251 ZX= 0.9139 XY= -1.8707 YY= 26.1000 ZY= -1.9612 XZ= 3.7807 YZ= -0.2902 ZZ= 28.7970 Eigenvalues: 24.5283 25.9068 30.8868 27 C Isotropic = 38.8742 Anisotropy = 189.5909 XX= 103.7411 YX= 51.8521 ZX= -55.4432 XY= 44.6953 YY= 4.2653 ZY= -66.7014 XZ= -60.8018 YZ= -65.9479 ZZ= 8.6162 Eigenvalues: -60.1904 11.5448 165.2682 28 C Isotropic = 51.7658 Anisotropy = 189.8282 XX= 93.4727 YX= 49.3532 ZX= -102.1430 XY= 53.8861 YY= 54.2421 ZY= -17.0843 XZ= -91.3089 YZ= -14.9306 ZZ= 7.5826 Eigenvalues: -57.4889 34.4684 178.3179 29 C Isotropic = 49.6054 Anisotropy = 186.4863 XX= 92.1471 YX= 89.7016 ZX= -58.3284 XY= 87.7618 YY= -9.1646 ZY= -15.2787 XZ= -56.4681 YZ= -13.6317 ZZ= 65.8339 Eigenvalues: -63.0342 37.9208 173.9297 30 C Isotropic = 49.9720 Anisotropy = 185.6671 XX= 121.0466 YX= 43.9200 ZX= -49.5165 XY= 41.8512 YY= 12.2450 ZY= -74.0509 XZ= -52.9133 YZ= -75.7729 ZZ= 16.6245 Eigenvalues: -60.6680 36.8341 173.7501 31 C Isotropic = 50.3418 Anisotropy = 184.5377 XX= 89.2177 YX= 51.4244 ZX= -94.7809 XY= 50.6421 YY= 61.5776 ZY= -16.6246 XZ= -94.0847 YZ= -16.2058 ZZ= 0.2301 Eigenvalues: -61.3146 38.9731 173.3669 32 C Isotropic = 49.3934 Anisotropy = 172.4784 XX= 81.8764 YX= 85.8898 ZX= -61.1882 XY= 82.9577 YY= -6.8204 ZY= -18.7864 XZ= -47.4583 YZ= -7.2343 ZZ= 73.1243 Eigenvalues: -60.2581 44.0593 164.3790 33 H Isotropic = 24.9347 Anisotropy = 9.1784 XX= 24.3917 YX= 2.3462 ZX= 3.3359 XY= 1.7998 YY= 23.8574 ZY= 2.6388 XZ= 3.7164 YZ= 3.4719 ZZ= 26.5549 Eigenvalues: 21.7144 22.0361 31.0536 34 H Isotropic = 24.5014 Anisotropy = 5.6316 XX= 22.5341 YX= -0.8586 ZX= 1.0109 XY= -1.3599 YY= 26.8555 ZY= 2.1507 XZ= 1.0525 YZ= 2.5796 ZZ= 24.1145 Eigenvalues: 21.1757 24.0726 28.2558 35 H Isotropic = 24.3177 Anisotropy = 4.2867 XX= 23.4442 YX= -1.5202 ZX= 2.4487 XY= -2.0457 YY= 25.1000 ZY= -0.2204 XZ= 2.1784 YZ= -0.1219 ZZ= 24.4087 Eigenvalues: 21.1204 24.6572 27.1755 36 H Isotropic = 24.1236 Anisotropy = 5.7172 XX= 21.8639 YX= -0.0416 ZX= 1.8589 XY= -0.5461 YY= 24.5466 ZY= 2.1738 XZ= 1.8481 YZ= 2.3662 ZZ= 25.9604 Eigenvalues: 20.7657 23.6702 27.9351 37 H Isotropic = 23.8417 Anisotropy = 10.9089 XX= 19.7561 YX= -1.8097 ZX= -0.9582 XY= -2.9843 YY= 28.9273 ZY= 3.1310 XZ= -0.6343 YZ= 3.9662 ZZ= 22.8418 Eigenvalues: 19.1652 21.2457 31.1143 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13739 -19.13739 -10.28172 -10.23647 -10.23626 Alpha occ. eigenvalues -- -10.18857 -10.18856 -10.17968 -10.17968 -10.17911 Alpha occ. eigenvalues -- -10.17911 -10.17883 -10.17883 -10.17816 -10.17816 Alpha occ. eigenvalues -- -10.17795 -10.17795 -10.16214 -10.16214 -1.09634 Alpha occ. eigenvalues -- -1.00399 -0.87297 -0.86578 -0.81989 -0.76698 Alpha occ. eigenvalues -- -0.76437 -0.75498 -0.75440 -0.70390 -0.70256 Alpha occ. eigenvalues -- -0.65581 -0.61853 -0.61615 -0.59936 -0.58716 Alpha occ. eigenvalues -- -0.58331 -0.53129 -0.53106 -0.52074 -0.48917 Alpha occ. eigenvalues -- -0.47239 -0.46899 -0.45759 -0.45697 -0.44526 Alpha occ. eigenvalues -- -0.44110 -0.43017 -0.42872 -0.42376 -0.42361 Alpha occ. eigenvalues -- -0.39868 -0.39812 -0.39429 -0.37892 -0.37881 Alpha occ. eigenvalues -- -0.37137 -0.36959 -0.35561 -0.35348 -0.35065 Alpha occ. eigenvalues -- -0.34618 -0.34027 -0.29032 -0.27197 -0.26440 Alpha occ. eigenvalues -- -0.26217 -0.25930 -0.25163 Alpha virt. eigenvalues -- -0.02700 -0.02385 -0.02028 -0.01941 -0.00008 Alpha virt. eigenvalues -- 0.01052 0.01170 0.01469 0.02938 0.03287 Alpha virt. eigenvalues -- 0.03361 0.03420 0.04740 0.04769 0.05150 Alpha virt. eigenvalues -- 0.05230 0.05519 0.05591 0.06623 0.07071 Alpha virt. eigenvalues -- 0.07267 0.07679 0.07852 0.08625 0.08912 Alpha virt. eigenvalues -- 0.09857 0.09900 0.10443 0.10483 0.10957 Alpha virt. eigenvalues -- 0.11454 0.11747 0.11759 0.12183 0.12283 Alpha virt. eigenvalues -- 0.12654 0.13451 0.13454 0.13869 0.13927 Alpha virt. eigenvalues -- 0.14602 0.14844 0.15639 0.15703 0.16347 Alpha virt. eigenvalues -- 0.16559 0.16998 0.17279 0.17420 0.17534 Alpha virt. eigenvalues -- 0.17831 0.18046 0.18334 0.19219 0.19377 Alpha virt. eigenvalues -- 0.19811 0.19940 0.20146 0.20400 0.20484 Alpha virt. eigenvalues -- 0.20756 0.20838 0.20992 0.21230 0.22066 Alpha virt. eigenvalues -- 0.22161 0.22593 0.22900 0.23026 0.23152 Alpha virt. eigenvalues -- 0.23602 0.23754 0.24087 0.24493 0.24540 Alpha virt. eigenvalues -- 0.24932 0.25018 0.25082 0.25929 0.26225 Alpha virt. eigenvalues -- 0.26455 0.26554 0.27138 0.27157 0.27787 Alpha virt. eigenvalues -- 0.27960 0.28009 0.28968 0.29456 0.29800 Alpha virt. eigenvalues -- 0.30468 0.30567 0.30933 0.32114 0.32199 Alpha virt. eigenvalues -- 0.32845 0.32949 0.33062 0.33821 0.34345 Alpha virt. eigenvalues -- 0.34479 0.35037 0.35434 0.37285 0.37645 Alpha virt. eigenvalues -- 0.37736 0.37800 0.38294 0.38387 0.40079 Alpha virt. eigenvalues -- 0.41638 0.42056 0.44141 0.44280 0.44475 Alpha virt. eigenvalues -- 0.45971 0.45971 0.47776 0.49151 0.49630 Alpha virt. eigenvalues -- 0.49858 0.50592 0.51129 0.51350 0.51586 Alpha virt. eigenvalues -- 0.51765 0.52265 0.52361 0.52899 0.52922 Alpha virt. eigenvalues -- 0.53931 0.54404 0.54949 0.55210 0.55431 Alpha virt. eigenvalues -- 0.55815 0.56266 0.56733 0.57973 0.58493 Alpha virt. eigenvalues -- 0.58602 0.59455 0.59899 0.60492 0.61316 Alpha virt. eigenvalues -- 0.61488 0.62859 0.62871 0.63542 0.63772 Alpha virt. eigenvalues -- 0.64009 0.64613 0.65006 0.65102 0.65183 Alpha virt. eigenvalues -- 0.65458 0.66028 0.66345 0.66660 0.67549 Alpha virt. eigenvalues -- 0.68359 0.68972 0.69180 0.69411 0.69859 Alpha virt. eigenvalues -- 0.70570 0.70793 0.71195 0.72521 0.72664 Alpha virt. eigenvalues -- 0.73050 0.73246 0.73782 0.74334 0.75180 Alpha virt. eigenvalues -- 0.75192 0.75474 0.76818 0.77525 0.77615 Alpha virt. eigenvalues -- 0.77779 0.78897 0.79014 0.79841 0.80721 Alpha virt. eigenvalues -- 0.80827 0.80903 0.81309 0.81392 0.82020 Alpha virt. eigenvalues -- 0.82265 0.82656 0.82913 0.83795 0.84309 Alpha virt. eigenvalues -- 0.84587 0.84958 0.86064 0.86657 0.86939 Alpha virt. eigenvalues -- 0.88755 0.89396 0.89791 0.91955 0.93584 Alpha virt. eigenvalues -- 0.94140 0.95112 0.95765 0.97456 0.99363 Alpha virt. eigenvalues -- 0.99642 1.00791 1.01946 1.02480 1.04164 Alpha virt. eigenvalues -- 1.04306 1.04541 1.05606 1.06151 1.06784 Alpha virt. eigenvalues -- 1.07056 1.09247 1.11195 1.11343 1.12327 Alpha virt. eigenvalues -- 1.12668 1.13065 1.13624 1.17580 1.18931 Alpha virt. eigenvalues -- 1.19123 1.19891 1.20736 1.21326 1.21795 Alpha virt. eigenvalues -- 1.22410 1.22767 1.23952 1.24813 1.25075 Alpha virt. eigenvalues -- 1.25650 1.26225 1.26568 1.28115 1.29367 Alpha virt. eigenvalues -- 1.30312 1.31016 1.31168 1.31497 1.32284 Alpha virt. eigenvalues -- 1.32987 1.33613 1.33884 1.34348 1.35109 Alpha virt. eigenvalues -- 1.35264 1.35608 1.36007 1.37547 1.38108 Alpha virt. eigenvalues -- 1.38860 1.39205 1.40832 1.41586 1.45206 Alpha virt. eigenvalues -- 1.45779 1.45946 1.47695 1.47865 1.48279 Alpha virt. eigenvalues -- 1.49312 1.49877 1.50358 1.51743 1.51998 Alpha virt. eigenvalues -- 1.54399 1.54608 1.54677 1.55663 1.55754 Alpha virt. eigenvalues -- 1.56137 1.57489 1.58034 1.60108 1.61054 Alpha virt. eigenvalues -- 1.62158 1.63680 1.63840 1.66619 1.67823 Alpha virt. eigenvalues -- 1.68036 1.68759 1.69643 1.70355 1.73803 Alpha virt. eigenvalues -- 1.75187 1.77507 1.78813 1.79171 1.80725 Alpha virt. eigenvalues -- 1.83401 1.83641 1.86089 1.87953 1.88421 Alpha virt. eigenvalues -- 1.88438 1.89100 1.91536 1.93505 1.93507 Alpha virt. eigenvalues -- 1.95897 1.96204 1.98617 2.00622 2.02122 Alpha virt. eigenvalues -- 2.02578 2.05049 2.05903 2.10690 2.11791 Alpha virt. eigenvalues -- 2.15567 2.19408 2.19625 2.20617 2.21496 Alpha virt. eigenvalues -- 2.23127 2.24469 2.25638 2.26844 2.29067 Alpha virt. eigenvalues -- 2.31595 2.31674 2.32598 2.34453 2.34861 Alpha virt. eigenvalues -- 2.35415 2.35805 2.36566 2.39833 2.40645 Alpha virt. eigenvalues -- 2.41147 2.41999 2.44732 2.45464 2.45687 Alpha virt. eigenvalues -- 2.47215 2.49847 2.52075 2.54086 2.55861 Alpha virt. eigenvalues -- 2.61240 2.62366 2.63120 2.64077 2.66821 Alpha virt. eigenvalues -- 2.66900 2.67351 2.68396 2.69003 2.69745 Alpha virt. eigenvalues -- 2.70854 2.73567 2.75329 2.75571 2.75784 Alpha virt. eigenvalues -- 2.76769 2.77014 2.77679 2.78543 2.79321 Alpha virt. eigenvalues -- 2.80413 2.80895 2.84277 2.84403 2.84902 Alpha virt. eigenvalues -- 2.84985 2.86907 2.89128 2.89818 2.90885 Alpha virt. eigenvalues -- 2.92012 2.92610 2.94657 2.95493 2.98699 Alpha virt. eigenvalues -- 2.98814 3.01058 3.01792 3.03943 3.07460 Alpha virt. eigenvalues -- 3.07550 3.11614 3.11984 3.12229 3.12932 Alpha virt. eigenvalues -- 3.14902 3.16410 3.17309 3.17789 3.18728 Alpha virt. eigenvalues -- 3.19362 3.22203 3.22270 3.23730 3.24404 Alpha virt. eigenvalues -- 3.26716 3.27861 3.28343 3.28712 3.29408 Alpha virt. eigenvalues -- 3.30574 3.31034 3.31515 3.31801 3.32537 Alpha virt. eigenvalues -- 3.32574 3.33227 3.33530 3.35461 3.36505 Alpha virt. eigenvalues -- 3.38146 3.39483 3.42000 3.43192 3.43667 Alpha virt. eigenvalues -- 3.45706 3.46214 3.47320 3.47875 3.49117 Alpha virt. eigenvalues -- 3.49716 3.50184 3.50699 3.52074 3.52979 Alpha virt. eigenvalues -- 3.53588 3.55278 3.56842 3.57312 3.57319 Alpha virt. eigenvalues -- 3.58194 3.58356 3.58880 3.59577 3.60471 Alpha virt. eigenvalues -- 3.60539 3.61455 3.62590 3.62954 3.63178 Alpha virt. eigenvalues -- 3.64758 3.64981 3.65249 3.67129 3.68955 Alpha virt. eigenvalues -- 3.69463 3.70363 3.71319 3.73249 3.74186 Alpha virt. eigenvalues -- 3.75022 3.75959 3.76642 3.77270 3.77597 Alpha virt. eigenvalues -- 3.77823 3.78387 3.79323 3.80053 3.83334 Alpha virt. eigenvalues -- 3.83969 3.86341 3.87144 3.88442 3.89539 Alpha virt. eigenvalues -- 3.90596 3.90894 3.93070 3.93702 3.94560 Alpha virt. eigenvalues -- 3.95032 3.95562 3.97084 3.97414 3.97844 Alpha virt. eigenvalues -- 3.99723 4.02235 4.07632 4.09184 4.10185 Alpha virt. eigenvalues -- 4.11231 4.15956 4.19579 4.20848 4.20990 Alpha virt. eigenvalues -- 4.24155 4.24450 4.28133 4.30562 4.34264 Alpha virt. eigenvalues -- 4.34302 4.43162 4.43315 4.53541 4.53969 Alpha virt. eigenvalues -- 4.54633 4.58766 4.59628 4.66582 4.68758 Alpha virt. eigenvalues -- 4.83463 4.83537 4.89675 4.91140 5.24018 Alpha virt. eigenvalues -- 5.27214 5.30140 5.30954 5.47508 5.61312 Alpha virt. eigenvalues -- 5.65279 5.85518 7.01796 7.12731 7.13737 Alpha virt. eigenvalues -- 7.14506 7.17069 7.22571 7.24190 7.41349 Alpha virt. eigenvalues -- 7.56886 7.58330 23.68312 23.69783 23.85242 Alpha virt. eigenvalues -- 23.90655 24.00510 24.00757 24.01120 24.03882 Alpha virt. eigenvalues -- 24.05222 24.06513 24.08185 24.11393 24.11430 Alpha virt. eigenvalues -- 24.13427 24.13496 24.19647 24.20675 50.08977 Alpha virt. eigenvalues -- 50.14779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.171945 -2.490169 0.051793 -0.798910 0.614791 0.127748 2 C -2.490169 9.171945 0.430066 0.726179 -0.853756 0.277575 3 H 0.051793 0.430066 0.606626 -0.153449 -0.044859 0.012709 4 C -0.798910 0.726179 -0.153449 8.192660 -0.918888 -0.938016 5 C 0.614791 -0.853756 -0.044859 -0.918888 10.537848 -1.218655 6 C 0.127748 0.277575 0.012709 -0.938016 -1.218655 7.920905 7 C 0.067340 -0.317961 -0.002968 -0.711521 0.396917 0.219898 8 C -0.301246 0.082966 0.018441 0.190634 -1.046278 0.447010 9 C 0.139938 -0.775572 0.058999 0.281159 -1.848877 -0.986579 10 H 0.011319 -0.019930 0.008530 -0.102903 -0.018102 0.000567 11 H -0.000003 0.005475 -0.000066 0.008968 -0.013968 0.024066 12 H -0.000206 -0.002345 -0.000002 -0.003655 0.026443 -0.075529 13 H 0.000850 0.002694 0.000022 0.030139 -0.049016 0.414494 14 H 0.005984 -0.022569 -0.000270 -0.038507 0.415648 -0.049816 15 O 0.149954 0.013146 -0.040012 -0.010286 -0.012314 0.080727 16 C -0.508045 -0.508045 -0.057429 0.041239 -0.197142 -0.084612 17 O 0.013146 0.149954 -0.003886 -0.006421 -0.010365 -0.000352 18 C -0.374179 0.372664 -0.023280 -0.023118 -0.025102 -0.012646 19 H 0.007261 -0.021065 0.000021 -0.000447 0.002495 -0.000337 20 H 0.010518 -0.007843 -0.000038 -0.028133 0.015439 0.006622 21 H -0.009268 0.022868 0.000104 -0.005023 0.001154 0.000464 22 C 0.372664 -0.374179 0.034866 0.056237 0.009007 -0.004914 23 H 0.022868 -0.009268 0.000086 -0.003081 0.003785 0.000893 24 H -0.021065 0.007261 -0.000274 0.001500 -0.000129 -0.000032 25 H -0.007843 0.010518 0.001508 0.014583 -0.001110 -0.000189 26 H 0.430066 0.051793 0.006106 0.025474 -0.059501 0.020025 27 C 0.726179 -0.798910 0.025474 -0.332704 0.440699 0.059515 28 C -0.853756 0.614791 -0.059501 0.440699 -0.169321 0.039952 29 C 0.277575 0.127748 0.020025 0.059515 0.039952 0.047055 30 C -0.317961 0.067340 -0.004020 -0.002860 -0.019006 -0.013673 31 C 0.082966 -0.301246 0.009905 -0.180418 0.204882 0.061098 32 C -0.775572 0.139938 0.022491 -0.417753 -0.042794 -0.131089 33 H -0.019930 0.011319 0.000039 0.000596 -0.003331 -0.003636 34 H 0.005475 -0.000003 -0.000001 0.000644 0.000109 -0.000025 35 H -0.002345 -0.000206 0.000002 -0.000042 -0.000019 0.000008 36 H 0.002694 0.000850 0.000002 -0.000618 -0.000156 -0.000001 37 H -0.022569 0.005984 0.000885 0.002583 -0.001427 -0.000173 7 8 9 10 11 12 1 C 0.067340 -0.301246 0.139938 0.011319 -0.000003 -0.000206 2 C -0.317961 0.082966 -0.775572 -0.019930 0.005475 -0.002345 3 H -0.002968 0.018441 0.058999 0.008530 -0.000066 -0.000002 4 C -0.711521 0.190634 0.281159 -0.102903 0.008968 -0.003655 5 C 0.396917 -1.046278 -1.848877 -0.018102 -0.013968 0.026443 6 C 0.219898 0.447010 -0.986579 0.000567 0.024066 -0.075529 7 C 5.589318 0.148564 0.377383 0.023150 -0.072839 0.450667 8 C 0.148564 7.062292 -0.543869 -0.061483 0.426926 -0.065811 9 C 0.377383 -0.543869 9.526397 0.507183 -0.036588 0.010937 10 H 0.023150 -0.061483 0.507183 0.561382 -0.005525 -0.000397 11 H -0.072839 0.426926 -0.036588 -0.005525 0.570186 -0.005283 12 H 0.450667 -0.065811 0.010937 -0.000397 -0.005283 0.571371 13 H -0.075269 0.012596 0.005113 0.000090 -0.000383 -0.005369 14 H 0.018454 -0.001737 0.019301 -0.000380 0.000088 -0.000377 15 O 0.004195 -0.009785 -0.008054 0.000427 0.000015 0.000013 16 C 0.013237 -0.110271 0.013207 0.000816 -0.000088 -0.000004 17 O -0.002514 0.012181 0.000109 -0.000245 -0.000002 0.000001 18 C -0.008960 0.014358 -0.023612 -0.000286 0.000011 -0.000014 19 H 0.000165 -0.000357 -0.001282 0.000000 0.000000 0.000000 20 H 0.000263 -0.000285 -0.004916 -0.000001 0.000000 0.000000 21 H -0.000059 0.000112 -0.000278 0.000000 -0.000000 0.000000 22 C 0.008347 -0.009640 0.076229 0.000707 -0.000016 -0.000001 23 H -0.000046 0.000074 -0.001459 0.000000 -0.000000 0.000000 24 H 0.000003 -0.000009 0.000050 -0.000001 -0.000000 -0.000000 25 H 0.000111 -0.000003 0.004107 0.000012 0.000000 -0.000000 26 H -0.004020 0.009905 0.022491 0.000039 -0.000001 0.000002 27 C -0.002860 -0.180418 -0.417753 0.000596 0.000644 -0.000042 28 C -0.019006 0.204882 -0.042794 -0.003331 0.000109 -0.000019 29 C -0.013673 0.061098 -0.131089 -0.003636 -0.000025 0.000008 30 C 0.004664 0.003057 0.047168 -0.000112 -0.000001 -0.000005 31 C 0.003057 -0.063843 -0.103849 -0.001516 -0.000009 0.000078 32 C 0.047168 -0.103849 0.436584 0.002830 -0.000752 -0.000082 33 H -0.000112 -0.001516 0.002830 -0.000041 0.000004 0.000002 34 H -0.000001 -0.000009 -0.000752 0.000004 0.000000 -0.000000 35 H -0.000005 0.000078 -0.000082 0.000002 -0.000000 0.000000 36 H -0.000006 -0.000014 0.000043 0.000001 -0.000000 0.000000 37 H 0.000047 0.000123 0.003377 0.000001 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000850 0.005984 0.149954 -0.508045 0.013146 -0.374179 2 C 0.002694 -0.022569 0.013146 -0.508045 0.149954 0.372664 3 H 0.000022 -0.000270 -0.040012 -0.057429 -0.003886 -0.023280 4 C 0.030139 -0.038507 -0.010286 0.041239 -0.006421 -0.023118 5 C -0.049016 0.415648 -0.012314 -0.197142 -0.010365 -0.025102 6 C 0.414494 -0.049816 0.080727 -0.084612 -0.000352 -0.012646 7 C -0.075269 0.018454 0.004195 0.013237 -0.002514 -0.008960 8 C 0.012596 -0.001737 -0.009785 -0.110271 0.012181 0.014358 9 C 0.005113 0.019301 -0.008054 0.013207 0.000109 -0.023612 10 H 0.000090 -0.000380 0.000427 0.000816 -0.000245 -0.000286 11 H -0.000383 0.000088 0.000015 -0.000088 -0.000002 0.000011 12 H -0.005369 -0.000377 0.000013 -0.000004 0.000001 -0.000014 13 H 0.571663 -0.005383 0.000001 -0.000035 -0.000005 0.000134 14 H -0.005383 0.544981 -0.001377 -0.013221 -0.001106 0.001568 15 O 0.000001 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-0.000014 0.000123 0.012181 -0.110271 -0.009785 -0.009640 32 C 0.000043 0.003377 0.000109 0.013207 -0.008054 0.076229 33 H 0.000001 0.000001 -0.000245 0.000816 0.000427 0.000707 34 H -0.000000 0.000000 -0.000002 -0.000088 0.000015 -0.000016 35 H 0.000000 -0.000000 0.000001 -0.000004 0.000013 -0.000001 36 H 0.000000 -0.000000 -0.000005 -0.000035 0.000001 -0.000038 37 H -0.000000 0.000003 -0.001106 -0.013221 -0.001377 0.000356 19 20 21 22 23 24 1 C 0.007261 0.010518 -0.009268 0.372664 0.022868 -0.021065 2 C -0.021065 -0.007843 0.022868 -0.374179 -0.009268 0.007261 3 H 0.000021 -0.000038 0.000104 0.034866 0.000086 -0.000274 4 C -0.000447 -0.028133 -0.005023 0.056237 -0.003081 0.001500 5 C 0.002495 0.015439 0.001154 0.009007 0.003785 -0.000129 6 C -0.000337 0.006622 0.000464 -0.004914 0.000893 -0.000032 7 C 0.000165 0.000263 -0.000059 0.008347 -0.000046 0.000003 8 C -0.000357 -0.000285 0.000112 -0.009640 0.000074 -0.000009 9 C -0.001282 -0.004916 -0.000278 0.076229 -0.001459 0.000050 10 H 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0.001508 0.000086 -0.023280 0.000104 0.000021 27 C 0.001500 0.014583 -0.003081 -0.023118 -0.005023 -0.000447 28 C -0.000129 -0.001110 0.003785 -0.025102 0.001154 0.002495 29 C -0.000032 -0.000189 0.000893 -0.012646 0.000464 -0.000337 30 C 0.000003 0.000111 -0.000046 -0.008960 -0.000059 0.000165 31 C -0.000009 -0.000003 0.000074 0.014358 0.000112 -0.000357 32 C 0.000050 0.004107 -0.001459 -0.023612 -0.000278 -0.001282 33 H -0.000001 0.000012 0.000000 -0.000286 0.000000 0.000000 34 H -0.000000 0.000000 -0.000000 0.000011 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 -0.000014 0.000000 0.000000 36 H 0.000000 0.000000 -0.000000 0.000134 -0.000000 -0.000000 37 H -0.000001 -0.000002 -0.000001 0.001568 -0.000018 0.000147 25 26 27 28 29 30 1 C -0.007843 0.430066 0.726179 -0.853756 0.277575 -0.317961 2 C 0.010518 0.051793 -0.798910 0.614791 0.127748 0.067340 3 H 0.001508 0.006106 0.025474 -0.059501 0.020025 -0.004020 4 C 0.014583 0.025474 -0.332704 0.440699 0.059515 -0.002860 5 C -0.001110 -0.059501 0.440699 -0.169321 0.039952 -0.019006 6 C -0.000189 0.020025 0.059515 0.039952 0.047055 -0.013673 7 C 0.000111 -0.004020 -0.002860 -0.019006 -0.013673 0.004664 8 C -0.000003 0.009905 -0.180418 0.204882 0.061098 0.003057 9 C 0.004107 0.022491 -0.417753 -0.042794 -0.131089 0.047168 10 H 0.000012 0.000039 0.000596 -0.003331 -0.003636 -0.000112 11 H 0.000000 -0.000001 0.000644 0.000109 -0.000025 -0.000001 12 H -0.000000 0.000002 -0.000042 -0.000019 0.000008 -0.000005 13 H 0.000000 0.000002 -0.000618 -0.000156 -0.000001 -0.000006 14 H -0.000002 0.000885 0.002583 -0.001427 -0.000173 0.000047 15 O -0.003946 -0.003886 -0.006421 -0.010365 -0.000352 -0.002514 16 C -0.107726 -0.057429 0.041239 -0.197142 -0.084612 0.013237 17 O -0.004851 -0.040012 -0.010286 -0.012314 0.080727 0.004195 18 C -0.014153 0.034866 0.056237 0.009007 -0.004914 0.008347 19 H 0.000003 -0.000274 0.001500 -0.000129 -0.000032 0.000003 20 H -0.000453 0.001508 0.014583 -0.001110 -0.000189 0.000111 21 H 0.000189 0.000086 -0.003081 0.003785 0.000893 -0.000046 22 C 0.485113 -0.023280 -0.023118 -0.025102 -0.012646 -0.008960 23 H -0.025468 0.000104 -0.005023 0.001154 0.000464 -0.000059 24 H -0.026675 0.000021 -0.000447 0.002495 -0.000337 0.000165 25 H 0.546109 -0.000038 -0.028133 0.015439 0.006622 0.000263 26 H -0.000038 0.606626 -0.153449 -0.044859 0.012709 -0.002968 27 C -0.028133 -0.153449 8.192660 -0.918888 -0.938016 -0.711521 28 C 0.015439 -0.044859 -0.918888 10.537848 -1.218655 0.396917 29 C 0.006622 0.012709 -0.938016 -1.218655 7.920905 0.219898 30 C 0.000263 -0.002968 -0.711521 0.396917 0.219898 5.589318 31 C -0.000285 0.018441 0.190634 -1.046278 0.447010 0.148564 32 C -0.004916 0.058999 0.281159 -1.848877 -0.986579 0.377383 33 H -0.000001 0.008530 -0.102903 -0.018102 0.000567 0.023150 34 H 0.000000 -0.000066 0.008968 -0.013968 0.024066 -0.072839 35 H 0.000000 -0.000002 -0.003655 0.026443 -0.075529 0.450667 36 H 0.000001 0.000022 0.030139 -0.049016 0.414494 -0.075269 37 H 0.000365 -0.000270 -0.038507 0.415648 -0.049816 0.018454 31 32 33 34 35 36 1 C 0.082966 -0.775572 -0.019930 0.005475 -0.002345 0.002694 2 C -0.301246 0.139938 0.011319 -0.000003 -0.000206 0.000850 3 H 0.009905 0.022491 0.000039 -0.000001 0.000002 0.000002 4 C -0.180418 -0.417753 0.000596 0.000644 -0.000042 -0.000618 5 C 0.204882 -0.042794 -0.003331 0.000109 -0.000019 -0.000156 6 C 0.061098 -0.131089 -0.003636 -0.000025 0.000008 -0.000001 7 C 0.003057 0.047168 -0.000112 -0.000001 -0.000005 -0.000006 8 C -0.063843 -0.103849 -0.001516 -0.000009 0.000078 -0.000014 9 C -0.103849 0.436584 0.002830 -0.000752 -0.000082 0.000043 10 H -0.001516 0.002830 -0.000041 0.000004 0.000002 0.000001 11 H -0.000009 -0.000752 0.000004 0.000000 -0.000000 -0.000000 12 H 0.000078 -0.000082 0.000002 -0.000000 0.000000 0.000000 13 H -0.000014 0.000043 0.000001 -0.000000 0.000000 0.000000 14 H 0.000123 0.003377 0.000001 0.000000 -0.000000 -0.000000 15 O 0.012181 0.000109 -0.000245 -0.000002 0.000001 -0.000005 16 C -0.110271 0.013207 0.000816 -0.000088 -0.000004 -0.000035 17 O -0.009785 -0.008054 0.000427 0.000015 0.000013 0.000001 18 C -0.009640 0.076229 0.000707 -0.000016 -0.000001 -0.000038 19 H -0.000009 0.000050 -0.000001 -0.000000 -0.000000 0.000000 20 H -0.000003 0.004107 0.000012 0.000000 -0.000000 0.000000 21 H 0.000074 -0.001459 0.000000 -0.000000 0.000000 -0.000000 22 C 0.014358 -0.023612 -0.000286 0.000011 -0.000014 0.000134 23 H 0.000112 -0.000278 0.000000 -0.000000 0.000000 -0.000000 24 H -0.000357 -0.001282 0.000000 0.000000 0.000000 -0.000000 25 H -0.000285 -0.004916 -0.000001 0.000000 0.000000 0.000001 26 H 0.018441 0.058999 0.008530 -0.000066 -0.000002 0.000022 27 C 0.190634 0.281159 -0.102903 0.008968 -0.003655 0.030139 28 C -1.046278 -1.848877 -0.018102 -0.013968 0.026443 -0.049016 29 C 0.447010 -0.986579 0.000567 0.024066 -0.075529 0.414494 30 C 0.148564 0.377383 0.023150 -0.072839 0.450667 -0.075269 31 C 7.062292 -0.543869 -0.061483 0.426926 -0.065811 0.012596 32 C -0.543869 9.526397 0.507183 -0.036588 0.010937 0.005113 33 H -0.061483 0.507183 0.561382 -0.005525 -0.000397 0.000090 34 H 0.426926 -0.036588 -0.005525 0.570186 -0.005283 -0.000383 35 H -0.065811 0.010937 -0.000397 -0.005283 0.571371 -0.005369 36 H 0.012596 0.005113 0.000090 -0.000383 -0.005369 0.571663 37 H -0.001737 0.019301 -0.000380 0.000088 -0.000377 -0.005383 37 1 C -0.022569 2 C 0.005984 3 H 0.000885 4 C 0.002583 5 C -0.001427 6 C -0.000173 7 C 0.000047 8 C 0.000123 9 C 0.003377 10 H 0.000001 11 H 0.000000 12 H -0.000000 13 H -0.000000 14 H 0.000003 15 O -0.001106 16 C -0.013221 17 O -0.001377 18 C 0.000356 19 H -0.000001 20 H -0.000002 21 H -0.000001 22 C 0.001568 23 H -0.000018 24 H 0.000147 25 H 0.000365 26 H -0.000270 27 C -0.038507 28 C 0.415648 29 C -0.049816 30 C 0.018454 31 C -0.001737 32 C 0.019301 33 H -0.000380 34 H 0.000088 35 H -0.000377 36 H -0.005383 37 H 0.544981 Mulliken charges: 1 1 C 0.209989 2 C 0.209989 3 H 0.081352 4 C 0.603945 5 C -0.155052 6 C -0.241057 7 C -0.141128 8 C -0.194876 9 C -0.605202 10 H 0.100231 11 H 0.099056 12 H 0.099621 13 H 0.098450 14 H 0.122453 15 O -0.318047 16 C 0.249350 17 O -0.318047 18 C -0.308171 19 H 0.143952 20 H 0.140849 21 H 0.138960 22 C -0.308171 23 H 0.138960 24 H 0.143952 25 H 0.140849 26 H 0.081352 27 C 0.603945 28 C -0.155052 29 C -0.241057 30 C -0.141128 31 C -0.194876 32 C -0.605202 33 H 0.100231 34 H 0.099056 35 H 0.099621 36 H 0.098450 37 H 0.122453 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.291341 2 C 0.291341 4 C 0.603945 5 C -0.032599 6 C -0.142607 7 C -0.041507 8 C -0.095820 9 C -0.504971 15 O -0.318047 16 C 0.249350 17 O -0.318047 18 C 0.115589 22 C 0.115589 27 C 0.603945 28 C -0.032599 29 C -0.142607 30 C -0.041507 31 C -0.095820 32 C -0.504971 Electronic spatial extent (au): = 5214.2968 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.8188 Tot= 0.8188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.6787 YY= -108.5379 ZZ= -103.3774 XY= -7.7081 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1474 YY= -0.0066 ZZ= 5.1540 XY= -7.7081 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 28.7575 XYY= -0.0000 XXY= -0.0000 XXZ= -1.7464 XZZ= 0.0000 YZZ= 0.0000 YYZ= -23.6558 XYZ= -16.0942 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -793.0656 YYYY= -3187.6598 ZZZZ= -2899.4213 XXXY= -353.0530 XXXZ= -0.0000 YYYX= -419.8974 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -748.2974 XXZZ= -613.4853 YYZZ= -993.1713 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -62.1462 N-N= 1.409453307202D+03 E-N=-4.702629443270D+03 KE= 8.058970138390D+02 Symmetry A KE= 4.199195544474D+02 Symmetry B KE= 3.859774593916D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-311+G(2d,p)\C17H18O2\BESSELMAN\24-Jul -2021\0\\#N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=chloroform) Geom =Connectivity\\C17H18O2 R,R-acetal of hydrobenzoin C2 (PCM=chloroform) \\0,1\C\C,1,1.545353773\H,2,1.096432788,1,108.662507\C,2,1.505683435,1 ,115.6510726,3,123.5275795,0\C,4,1.396809179,2,121.1889394,1,73.958677 03,0\C,5,1.390253394,4,120.4677435,2,-178.1068383,0\C,6,1.393068902,5, 120.2357984,4,0.22554475,0\C,7,1.390876523,6,119.6396907,5,-0.33005641 ,0\C,8,1.392172156,7,120.0446842,6,-0.0145675,0\H,9,1.084335598,8,119. 7365503,7,-179.3894833,0\H,8,1.083555321,7,120.1575719,6,-179.5516547, 0\H,7,1.083540075,6,120.1631538,5,-179.9480002,0\H,6,1.083728487,5,119 .7513999,4,-179.6350368,0\H,5,1.082836845,4,119.5152409,9,-178.8095796 ,0\O,2,1.4285172,1,101.6077264,3,-116.1168863,0\C,15,1.436855838,2,108 .6634198,1,30.18694809,0\O,1,1.4285172,2,101.6077264,3,79.79137831,0\C ,16,1.521172247,17,110.68855,1,104.4906997,0\H,18,1.091391238,16,110.1 282089,17,-174.6222382,0\H,18,1.090646921,16,110.1922716,17,-54.678647 42,0\H,18,1.091117305,16,110.1615893,17,65.50393026,0\C,16,1.521172247 ,17,108.2194764,1,-131.2340929,0\H,22,1.091117305,16,110.1615893,17,-1 78.9317148,0\H,22,1.091391238,16,110.1282089,17,-59.0578832,0\H,22,1.0 90646921,16,110.1922716,17,60.88570757,0\H,1,1.096432788,2,108.662507, 3,-164.0917354,0\C,1,1.505683435,2,115.6510726,3,-40.56415586,0\C,27,1 .396809179,1,121.1889394,2,73.95867703,0\C,28,1.390253394,27,120.46774 35,1,-178.1068383,0\C,29,1.393068902,28,120.2357984,27,0.22554475,0\C, 30,1.390876523,29,119.6396907,28,-0.33005641,0\C,31,1.392172156,30,120 .0446842,29,-0.0145675,0\H,32,1.084335598,31,119.7365503,30,-179.38948 33,0\H,31,1.083555321,30,120.1575719,29,-179.5516547,0\H,30,1.08354007 5,29,120.1631538,28,-179.9480002,0\H,29,1.083728487,28,119.7513999,27, -179.6350368,0\H,28,1.082836845,27,119.5152409,32,-178.8095796,0\\Vers ion=ES64L-G16RevC.01\State=1-A\HF=-809.3384907\RMSD=5.615e-09\Dipole=0 .0445762,0.3190294,0.\Quadrupole=4.0734892,3.836562,-7.9100512,-0.0337 637,0.7440378,-0.1039604\PG=C02 [C2(C1),X(C16H18O2)]\\@ The archive entry for this job was punched. TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 2 hours 20 minutes 10.0 seconds. Elapsed time: 0 days 0 hours 12 minutes 17.2 seconds. File lengths (MBytes): RWF= 347 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 24 10:16:42 2021.