Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632564/Gau-24772.inp" -scrdir="/scratch/webmo-13362/632564/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24773. 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 S,S-acetal of hydrobenzoin C2 (PCM=chloroform) ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 H 2 B13 1 A12 3 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 C 1 B25 2 A24 3 D23 0 C 26 B26 1 A25 2 D24 0 C 27 B27 26 A26 1 D25 0 C 28 B28 27 A27 26 D26 0 C 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 H 31 B31 30 A30 29 D29 0 H 30 B32 29 A31 28 D30 0 H 29 B33 28 A32 27 D31 0 H 28 B34 27 A33 26 D32 0 H 27 B35 26 A34 31 D33 0 H 1 B36 2 A35 3 D34 0 Variables: B1 1.54535 B2 1.50567 B3 1.39681 B4 1.39027 B5 1.39306 B6 1.39089 B7 1.39216 B8 1.08434 B9 1.08356 B10 1.08354 B11 1.08373 B12 1.08284 B13 1.09644 B14 1.42854 B15 1.43688 B16 1.42854 B17 1.52116 B18 1.09112 B19 1.09065 B20 1.0914 B21 1.52116 B22 1.0914 B23 1.09112 B24 1.09065 B25 1.50567 B26 1.39486 B27 1.39216 B28 1.39089 B29 1.39306 B30 1.39027 B31 1.08284 B32 1.08373 B33 1.08354 B34 1.08356 B35 1.08434 B36 1.09644 A1 115.65491 A2 121.18838 A3 120.46768 A4 120.23571 A5 119.6399 A6 120.04465 A7 119.73804 A8 120.15701 A9 120.16396 A10 119.75036 A11 119.51634 A12 108.6618 A13 101.60672 A14 108.66107 A15 101.60672 A16 108.21748 A17 110.16416 A18 110.19125 A19 110.1281 A20 110.68863 A21 110.1281 A22 110.16416 A23 110.19125 A24 115.65491 A25 119.84851 A26 120.66717 A27 120.04465 A28 119.6399 A29 120.23571 A30 120.00887 A31 120.01379 A32 120.19504 A33 119.79673 A34 119.59465 A35 108.6618 D1 -73.94161 D2 178.11017 D3 -0.22445 D4 0.329 D5 0.01496 D6 179.3919 D7 179.55223 D8 179.9478 D9 179.63574 D10 178.80846 D11 123.53122 D12 -120.35347 D13 -30.19357 D14 156.68751 D15 131.23589 D16 178.92818 D17 -60.88863 D18 59.053 D19 -104.48609 D20 174.61672 D21 -65.5081 D22 54.67509 D23 -82.95902 D24 104.376 D25 -177.78676 D26 -0.46839 D27 0.01496 D28 0.329 D29 -179.25049 D30 -179.53082 D31 -179.60371 D32 179.99266 D33 -179.29187 D34 40.5722 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 1.545351 3 6 0 1.357241 0.000000 2.197232 4 6 0 2.152381 -1.148301 2.212451 5 6 0 3.419381 -1.120890 2.784124 6 6 0 3.910886 0.056056 3.344336 7 6 0 3.124289 1.203122 3.335079 8 6 0 1.852987 1.171942 2.768569 9 1 0 1.240120 2.066459 2.772886 10 1 0 3.495391 2.121213 3.774959 11 1 0 4.898187 0.075890 3.790331 12 1 0 4.024100 -2.020153 2.794826 13 1 0 1.769142 -2.068227 1.788881 14 1 0 -0.573822 0.865924 1.896192 15 8 0 -0.707127 -1.207515 1.832763 16 6 0 -1.645136 -1.454445 0.772676 17 8 0 -1.285088 -0.553778 -0.287412 18 6 0 -3.060667 -1.121629 1.219249 19 1 0 -3.374149 -1.801222 2.013246 20 1 0 -3.106889 -0.097650 1.591877 21 1 0 -3.752151 -1.220917 0.380714 22 6 0 -1.488345 -2.900098 0.326102 23 1 0 -1.671646 -3.574196 1.164637 24 1 0 -2.201239 -3.127911 -0.467895 25 1 0 -0.477754 -3.071489 -0.046526 26 6 0 0.166370 1.347006 -0.651881 27 6 0 1.390241 1.695357 -1.223218 28 6 0 1.577022 2.953250 -1.789728 29 6 0 0.535027 3.874521 -1.798984 30 6 0 -0.693292 3.530992 -1.238772 31 6 0 -0.875804 2.276907 -0.667100 32 1 0 -1.835769 2.009322 -0.243530 33 1 0 -1.511648 4.241382 -1.249475 34 1 0 0.675734 4.851946 -2.244980 35 1 0 2.533678 3.209015 -2.229608 36 1 0 2.202889 0.977463 -1.227534 37 1 0 0.789056 -0.675639 -0.350841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545351 0.000000 3 C 2.582621 1.505673 0.000000 4 C 3.293369 2.529103 1.396809 0.000000 5 C 4.549715 3.805669 2.419350 1.390270 0.000000 6 C 5.146139 4.305173 2.800016 2.413292 1.393060 7 C 4.725615 3.796289 2.421706 2.781024 2.406587 8 C 3.531569 2.510631 1.394861 2.404669 2.776852 9 H 3.673833 2.704625 2.148336 3.388361 3.861152 10 H 5.564856 4.657086 3.400066 3.864561 3.390982 11 H 6.193917 5.388686 3.883558 3.395262 2.152117 12 H 5.299571 4.672856 3.398569 2.145371 1.083732 13 H 3.256919 2.732532 2.148016 1.082841 2.147380 14 H 2.162092 1.096442 2.137628 3.404307 4.547694 15 O 2.305893 1.428540 2.419204 2.885213 4.235642 16 C 2.327856 2.327856 3.627539 4.072814 5.459534 17 O 1.428540 2.305893 3.669064 4.291732 5.646944 18 C 3.480274 3.275985 4.661804 5.306885 6.666323 19 H 4.322319 3.853337 5.065995 5.568529 6.870891 20 H 3.492330 3.108771 4.506046 5.398972 6.712724 21 H 3.964116 4.114080 5.558441 6.182559 7.564208 22 C 3.275985 3.480274 4.473148 4.458922 5.770028 23 H 4.114080 3.964116 4.797425 4.648232 5.878775 24 H 3.853337 4.322319 5.435946 5.482437 6.796700 25 H 3.108771 3.492330 4.223233 3.964749 5.196640 26 C 1.505673 2.582621 3.368983 4.286630 5.336545 27 C 2.510631 3.531569 3.817696 4.524496 5.301645 28 C 3.796289 4.725615 4.966472 5.759444 6.396329 29 C 4.305173 5.146139 5.626517 6.628438 7.367395 30 C 3.805669 4.549715 5.336545 6.473375 7.398498 31 C 2.529103 3.293369 4.286630 5.403126 6.473375 32 H 2.732532 3.256919 4.493330 5.648697 6.825066 33 H 4.672856 5.299571 6.172490 7.379615 8.326999 34 H 5.388686 6.193917 6.613553 7.619196 8.276125 35 H 4.657086 5.564856 5.592736 6.234058 6.683566 36 H 2.704625 3.673833 3.660544 4.044122 4.687893 37 H 1.096442 2.162092 2.696665 2.941519 4.116414 6 7 8 9 10 6 C 0.000000 7 C 1.390892 0.000000 8 C 2.410738 1.392163 0.000000 9 H 3.391351 2.147441 1.084337 0.000000 10 H 2.150103 1.083560 2.147424 2.468480 0.000000 11 H 1.083545 2.150493 3.393902 4.287075 2.480205 12 H 2.150680 3.389843 3.860556 4.944838 4.288485 13 H 3.393977 3.863790 3.386076 4.282961 4.947307 14 H 4.781799 3.982477 2.596938 2.345264 4.654461 15 O 5.020708 4.769474 3.618250 3.923584 5.702080 16 C 6.305905 6.031252 4.808156 4.972154 6.944355 17 O 6.368645 5.970909 4.707934 4.754761 6.819928 18 C 7.382783 6.937931 5.639579 5.574448 7.747876 19 H 7.634986 7.280318 6.060789 6.068566 8.104302 20 H 7.234908 6.599874 5.253269 4.997464 7.299267 21 H 8.314797 7.866999 6.545624 6.438331 8.672808 22 C 6.855674 6.867805 5.806173 6.172355 7.870565 23 H 7.006745 7.108768 6.125476 6.548423 8.120944 24 H 7.875838 7.847402 6.737965 7.023325 8.832141 25 H 6.367075 6.533167 5.600340 6.107265 7.573228 26 C 5.626517 4.966472 3.817696 3.660544 5.592736 27 C 5.468409 4.901763 4.052463 4.016104 5.440109 28 C 6.340289 5.632107 4.901763 4.660187 5.944592 29 C 7.240914 6.340289 5.468409 4.966713 6.550320 30 C 7.367395 6.396329 5.301645 4.687893 6.683566 31 C 6.628438 5.759444 4.524496 4.044122 6.234058 32 H 7.050679 6.169164 4.835377 4.308495 6.676979 33 H 8.247661 7.193127 6.073459 5.336844 7.403411 34 H 8.044079 7.102563 6.329615 5.766840 7.186588 35 H 6.550320 5.944592 5.440109 5.291849 6.177624 36 H 4.966713 4.660187 4.016104 4.256313 5.291849 37 H 4.892395 4.750691 3.778389 4.180937 5.671760 11 12 13 14 15 11 H 0.000000 12 H 2.479609 0.000000 13 H 4.288818 2.469629 0.000000 14 H 5.844210 5.502533 3.756360 0.000000 15 O 6.074435 4.895963 2.621958 2.078688 0.000000 16 C 7.366360 6.045606 3.614789 2.791795 1.436879 17 O 7.433530 6.311729 3.991600 2.699923 2.292718 18 C 8.449135 7.313256 4.954552 3.254693 2.433706 19 H 8.666783 7.442639 5.155102 3.869006 2.738260 20 H 8.303286 7.482921 5.262857 2.727181 2.654936 21 H 9.388054 8.181491 5.760690 4.093087 3.373543 22 C 7.851445 6.103765 3.666464 4.181442 2.396907 23 H 7.961162 6.124874 3.807446 4.631961 2.641565 24 H 8.876863 7.115288 4.688273 4.918142 3.348629 25 H 7.316298 5.426350 3.069820 4.391652 2.656829 26 C 6.613553 6.172490 4.493330 2.696665 3.669064 27 C 6.329615 6.073459 4.835377 3.778389 4.707934 28 C 7.102563 7.193127 6.169164 4.750691 5.970909 29 C 8.044079 8.247661 7.050679 4.892395 6.368645 30 C 8.276125 8.326999 6.825066 4.116414 5.646944 31 C 7.619196 7.379615 5.648697 2.941519 4.291732 32 H 8.084329 7.733457 5.809690 2.734645 3.991600 33 H 9.156252 9.284810 7.733457 4.708339 6.311729 34 H 8.778656 9.156252 8.084329 5.882097 7.433530 35 H 7.186588 7.403411 6.676979 5.671760 6.819928 36 H 5.766840 5.336844 4.308495 4.180937 4.754761 37 H 5.882097 4.708339 2.734645 3.046803 2.699923 16 17 18 19 20 16 C 0.000000 17 O 1.436879 0.000000 18 C 1.521158 2.396907 0.000000 19 H 2.156097 3.348629 1.091122 0.000000 20 H 2.156086 2.656829 1.090652 1.775145 0.000000 21 H 2.155848 2.641565 1.091398 1.773358 1.773417 22 C 1.521158 2.433706 2.536308 2.758666 3.474994 23 H 2.155848 3.373543 2.819122 2.600402 3.785344 24 H 2.156097 2.738260 2.758666 3.048258 3.774300 25 H 2.156086 2.654936 3.474994 3.774300 4.294233 26 C 3.627539 2.419204 4.473148 5.435946 4.223233 27 C 4.808156 3.618250 5.806173 6.737965 5.600340 28 C 6.031252 4.769474 6.867805 7.847402 6.533167 29 C 6.305905 5.020708 6.855674 7.875838 6.367075 30 C 5.459534 4.235642 5.770028 6.796700 5.196640 31 C 4.072814 2.885213 4.458922 5.482437 3.964749 32 H 3.614789 2.621958 3.666464 4.688273 3.069820 33 H 6.045606 4.895963 6.103765 7.115288 5.426350 34 H 7.366360 6.074435 7.851445 8.876863 7.316298 35 H 6.944355 5.702080 7.870565 8.832141 7.573228 36 H 4.972154 3.923584 6.172355 7.023325 6.107265 37 H 2.791795 2.078688 4.181442 4.918142 4.391652 21 22 23 24 25 21 H 0.000000 22 C 2.819122 0.000000 23 H 3.237431 1.091398 0.000000 24 H 2.600402 1.091122 1.773358 0.000000 25 H 3.785344 1.090652 1.773417 1.775145 0.000000 26 C 4.797425 4.661804 5.558441 5.065995 4.506046 27 C 6.125476 5.639579 6.545624 6.060789 5.253269 28 C 7.108768 6.937931 7.866999 7.280318 6.599874 29 C 7.006745 7.382783 8.314797 7.634986 7.234908 30 C 5.878775 6.666323 7.564208 6.870891 6.712724 31 C 4.648232 5.306885 6.182559 5.568529 5.398972 32 H 3.807446 4.954552 5.760690 5.155102 5.262857 33 H 6.124874 7.313256 8.181491 7.442639 7.482921 34 H 7.961162 8.449135 9.388054 8.666783 8.303286 35 H 8.120944 7.747876 8.672808 8.104302 7.299267 36 H 6.548423 5.574448 6.438331 6.068566 4.997464 37 H 4.631961 3.254693 4.093087 3.869006 2.727181 26 27 28 29 30 26 C 0.000000 27 C 1.394861 0.000000 28 C 2.421706 1.392163 0.000000 29 C 2.800016 2.410738 1.390892 0.000000 30 C 2.419350 2.776852 2.406587 1.393060 0.000000 31 C 1.396809 2.404669 2.781024 2.413292 1.390270 32 H 2.148016 3.386076 3.863790 3.393977 2.147380 33 H 3.398569 3.860556 3.389843 2.150680 1.083732 34 H 3.883558 3.393902 2.150493 1.083545 2.152117 35 H 3.400066 2.147424 1.083560 2.150103 3.390982 36 H 2.148336 1.084337 2.147441 3.391351 3.861152 37 H 2.137628 2.596938 3.982477 4.781799 4.547694 31 32 33 34 35 31 C 0.000000 32 H 1.082841 0.000000 33 H 2.145371 2.469629 0.000000 34 H 3.395262 4.288818 2.479609 0.000000 35 H 3.864561 4.947307 4.288485 2.480205 0.000000 36 H 3.388361 4.282961 4.944838 4.287075 2.468480 37 H 3.404307 3.756360 5.502533 5.844210 4.654461 36 37 36 H 0.000000 37 H 2.345264 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 0.653801 -0.411791 0.564539 2 6 0 -0.653801 0.411791 0.564539 3 6 0 -0.726292 1.519872 -0.452296 4 6 0 0.000000 2.701563 -0.287429 5 6 0 -0.047422 3.698945 -1.254812 6 6 0 -0.817874 3.526867 -2.402597 7 6 0 -1.545702 2.353925 -2.573046 8 6 0 -1.502662 1.359272 -1.599943 9 1 0 -2.079813 0.451029 -1.733274 10 1 0 -2.153482 2.214334 -3.459172 11 1 0 -0.854661 4.305317 -3.155413 12 1 0 0.516039 4.613635 -1.112234 13 1 0 0.590427 2.844208 0.609005 14 1 0 -1.498965 -0.271766 0.420895 15 8 0 -0.664476 0.934136 1.894114 16 6 0 0.000000 0.000000 2.760418 17 8 0 0.664476 -0.934136 1.894114 18 6 0 -1.010430 -0.766320 3.600482 19 1 0 -1.521584 -0.088042 4.285470 20 1 0 -1.750896 -1.242768 2.956876 21 1 0 -0.505349 -1.537811 4.184300 22 6 0 1.010430 0.766320 3.600482 23 1 0 0.505349 1.537811 4.184300 24 1 0 1.521584 0.088042 4.285470 25 1 0 1.750896 1.242768 2.956876 26 6 0 0.726292 -1.519872 -0.452296 27 6 0 1.502662 -1.359272 -1.599943 28 6 0 1.545702 -2.353925 -2.573046 29 6 0 0.817874 -3.526867 -2.402597 30 6 0 0.047422 -3.698945 -1.254812 31 6 0 -0.000000 -2.701563 -0.287429 32 1 0 -0.590427 -2.844208 0.609005 33 1 0 -0.516039 -4.613635 -1.112234 34 1 0 0.854661 -4.305317 -3.155413 35 1 0 2.153482 -2.214334 -3.459172 36 1 0 2.079813 -0.451029 -1.733274 37 1 0 1.498965 0.271766 0.420895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4080823 0.3554814 0.2171265 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 1409.4412426921 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= 8.15D-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) (B) (A) (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= 21902412. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2690. Iteration 1 A*A^-1 deviation from orthogonality is 4.69D-15 for 2690 1030. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2690. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1722 611. Error on total polarization charges = 0.01737 SCF Done: E(RB3LYP) = -809.338490737 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 0.14398784D+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 2.42D-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 = 89.3367 Anisotropy = 39.1113 XX= 78.2970 YX= -15.4680 ZX= -0.3729 XY= -4.8021 YY= 82.8867 ZY= -16.6702 XZ= 5.3503 YZ= -13.6235 ZZ= 106.8264 Eigenvalues: 68.3543 84.2449 115.4109 2 C Isotropic = 89.3367 Anisotropy = 39.1113 XX= 78.2970 YX= -15.4680 ZX= 0.3729 XY= -4.8021 YY= 82.8867 ZY= 16.6702 XZ= -5.3503 YZ= 13.6235 ZZ= 106.8264 Eigenvalues: 68.3543 84.2449 115.4109 3 C Isotropic = 38.8743 Anisotropy = 189.5911 XX= 103.6903 YX= -51.8368 ZX= -55.4723 XY= -44.6822 YY= 4.2764 ZY= 66.7276 XZ= -60.8244 YZ= 65.9747 ZZ= 8.6562 Eigenvalues: -60.1938 11.5484 165.2684 4 C Isotropic = 51.7607 Anisotropy = 189.8308 XX= 93.3965 YX= -49.3493 ZX= -102.1691 XY= -53.8851 YY= 54.2481 ZY= 17.1131 XZ= -91.3384 YZ= 14.9579 ZZ= 7.6376 Eigenvalues: -57.4959 34.4636 178.3146 5 C Isotropic = 49.6049 Anisotropy = 186.4859 XX= 92.0879 YX= -89.7069 ZX= -58.3364 XY= -87.7676 YY= -9.1449 ZY= 15.3132 XZ= -56.4773 YZ= 13.6668 ZZ= 65.8718 Eigenvalues: -63.0342 37.9201 173.9289 6 C Isotropic = 49.9711 Anisotropy = 185.6673 XX= 121.0016 YX= -43.9047 ZX= -49.5451 XY= -41.8377 YY= 12.2496 ZY= 74.0705 XZ= -52.9421 YZ= 75.7910 ZZ= 16.6622 Eigenvalues: -60.6678 36.8318 173.7493 7 C Isotropic = 50.3415 Anisotropy = 184.5356 XX= 89.1429 YX= -51.4186 ZX= -94.8096 XY= -50.6391 YY= 61.5859 ZY= 16.6495 XZ= -94.1130 YZ= 16.2330 ZZ= 0.2958 Eigenvalues: -61.3136 38.9729 173.3652 8 C Isotropic = 49.3905 Anisotropy = 172.4728 XX= 81.8218 YX= -85.8950 ZX= -61.1868 XY= -82.9569 YY= -6.8075 ZY= 18.8135 XZ= -47.4593 YZ= 7.2673 ZZ= 73.1573 Eigenvalues: -60.2598 44.0590 164.3724 9 H Isotropic = 24.9342 Anisotropy = 9.1780 XX= 24.3931 YX= -2.3452 ZX= 3.3363 XY= -1.7998 YY= 23.8568 ZY= -2.6383 XZ= 3.7179 YZ= -3.4714 ZZ= 26.5527 Eigenvalues: 21.7129 22.0369 31.0529 10 H Isotropic = 24.5013 Anisotropy = 5.6313 XX= 22.5352 YX= 0.8587 ZX= 1.0112 XY= 1.3595 YY= 26.8548 ZY= -2.1510 XZ= 1.0529 YZ= -2.5803 ZZ= 24.1138 Eigenvalues: 21.1755 24.0727 28.2555 11 H Isotropic = 24.3177 Anisotropy = 4.2863 XX= 23.4463 YX= 1.5206 ZX= 2.4487 XY= 2.0459 YY= 25.0996 ZY= 0.2193 XZ= 2.1788 YZ= 0.1206 ZZ= 24.4072 Eigenvalues: 21.1204 24.6574 27.1752 12 H Isotropic = 24.1236 Anisotropy = 5.7172 XX= 21.8654 YX= 0.0411 ZX= 1.8597 XY= 0.5455 YY= 24.5466 ZY= -2.1744 XZ= 1.8491 YZ= -2.3668 ZZ= 25.9588 Eigenvalues: 20.7659 23.6698 27.9351 13 H Isotropic = 23.8415 Anisotropy = 10.9086 XX= 19.7568 YX= 1.8095 ZX= -0.9582 XY= 2.9844 YY= 28.9265 ZY= -3.1315 XZ= -0.6344 YZ= -3.9666 ZZ= 22.8413 Eigenvalues: 19.1658 21.2448 31.1139 14 H Isotropic = 27.1068 Anisotropy = 5.6699 XX= 26.4255 YX= 1.1255 ZX= 0.9157 XY= 1.8702 YY= 26.0999 ZY= 1.9608 XZ= 3.7816 YZ= 0.2902 ZZ= 28.7951 Eigenvalues: 24.5278 25.9060 30.8868 15 O Isotropic = 182.4541 Anisotropy = 96.0555 XX= 120.1291 YX= -62.7325 ZX= 7.7799 XY= -71.5828 YY= 204.5612 ZY= -0.6823 XZ= 8.5128 YZ= -14.7664 ZZ= 222.6719 Eigenvalues: 82.9380 217.9332 246.4910 16 C Isotropic = 66.0563 Anisotropy = 44.6126 XX= 69.0902 YX= -24.9225 ZX= 0.0000 XY= -26.4792 YY= 71.0662 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 58.0124 Eigenvalues: 44.3584 58.0124 95.7980 17 O Isotropic = 182.4541 Anisotropy = 96.0555 XX= 120.1291 YX= -62.7325 ZX= -7.7799 XY= -71.5828 YY= 204.5612 ZY= 0.6823 XZ= -8.5128 YZ= 14.7664 ZZ= 222.6719 Eigenvalues: 82.9380 217.9332 246.4910 18 C Isotropic = 155.6965 Anisotropy = 42.7079 XX= 163.0545 YX= 12.9169 ZX= -16.0075 XY= 14.7777 YY= 151.6463 ZY= -9.3228 XZ= -17.3157 YZ= -10.6191 ZZ= 152.3887 Eigenvalues: 140.2234 142.6976 184.1684 19 H Isotropic = 30.4148 Anisotropy = 8.6103 XX= 30.4500 YX= -0.8043 ZX= -4.7934 XY= 0.2574 YY= 28.4359 ZY= 1.2955 XZ= -3.9600 YZ= 1.9628 ZZ= 32.3586 Eigenvalues: 26.5350 28.5545 36.1550 20 H Isotropic = 30.1863 Anisotropy = 7.1001 XX= 31.5343 YX= 4.6416 ZX= 0.3368 XY= 4.2261 YY= 29.1042 ZY= 1.0068 XZ= -0.8767 YZ= -0.7116 ZZ= 29.9203 Eigenvalues: 25.7032 29.9359 34.9197 21 H Isotropic = 30.3135 Anisotropy = 8.1742 XX= 27.7039 YX= 0.7834 ZX= -0.0903 XY= -0.3169 YY= 31.4881 ZY= -4.2278 XZ= 0.3843 YZ= -4.0566 ZZ= 31.7486 Eigenvalues: 27.2956 27.8819 35.7630 22 C Isotropic = 155.6965 Anisotropy = 42.7079 XX= 163.0545 YX= 12.9169 ZX= 16.0075 XY= 14.7777 YY= 151.6463 ZY= 9.3228 XZ= 17.3157 YZ= 10.6191 ZZ= 152.3887 Eigenvalues: 140.2234 142.6976 184.1684 23 H Isotropic = 30.3135 Anisotropy = 8.1742 XX= 27.7039 YX= 0.7834 ZX= 0.0903 XY= -0.3169 YY= 31.4881 ZY= 4.2278 XZ= -0.3843 YZ= 4.0566 ZZ= 31.7486 Eigenvalues: 27.2956 27.8819 35.7630 24 H Isotropic = 30.4148 Anisotropy = 8.6103 XX= 30.4500 YX= -0.8043 ZX= 4.7934 XY= 0.2574 YY= 28.4359 ZY= -1.2955 XZ= 3.9600 YZ= -1.9628 ZZ= 32.3586 Eigenvalues: 26.5350 28.5545 36.1550 25 H Isotropic = 30.1863 Anisotropy = 7.1001 XX= 31.5343 YX= 4.6416 ZX= -0.3368 XY= 4.2261 YY= 29.1042 ZY= -1.0068 XZ= 0.8767 YZ= 0.7116 ZZ= 29.9203 Eigenvalues: 25.7032 29.9359 34.9197 26 C Isotropic = 38.8743 Anisotropy = 189.5911 XX= 103.6903 YX= -51.8368 ZX= 55.4723 XY= -44.6822 YY= 4.2764 ZY= -66.7276 XZ= 60.8244 YZ= -65.9747 ZZ= 8.6562 Eigenvalues: -60.1938 11.5484 165.2684 27 C Isotropic = 49.3905 Anisotropy = 172.4728 XX= 81.8218 YX= -85.8950 ZX= 61.1868 XY= -82.9569 YY= -6.8075 ZY= -18.8135 XZ= 47.4593 YZ= -7.2673 ZZ= 73.1573 Eigenvalues: -60.2598 44.0590 164.3724 28 C Isotropic = 50.3415 Anisotropy = 184.5356 XX= 89.1429 YX= -51.4186 ZX= 94.8096 XY= -50.6391 YY= 61.5859 ZY= -16.6495 XZ= 94.1130 YZ= -16.2330 ZZ= 0.2958 Eigenvalues: -61.3136 38.9729 173.3652 29 C Isotropic = 49.9711 Anisotropy = 185.6673 XX= 121.0016 YX= -43.9047 ZX= 49.5451 XY= -41.8377 YY= 12.2496 ZY= -74.0705 XZ= 52.9421 YZ= -75.7910 ZZ= 16.6622 Eigenvalues: -60.6678 36.8318 173.7493 30 C Isotropic = 49.6049 Anisotropy = 186.4859 XX= 92.0879 YX= -89.7069 ZX= 58.3364 XY= -87.7676 YY= -9.1449 ZY= -15.3132 XZ= 56.4773 YZ= -13.6668 ZZ= 65.8718 Eigenvalues: -63.0342 37.9201 173.9289 31 C Isotropic = 51.7607 Anisotropy = 189.8308 XX= 93.3965 YX= -49.3493 ZX= 102.1691 XY= -53.8851 YY= 54.2481 ZY= -17.1131 XZ= 91.3384 YZ= -14.9579 ZZ= 7.6376 Eigenvalues: -57.4959 34.4636 178.3146 32 H Isotropic = 23.8415 Anisotropy = 10.9086 XX= 19.7568 YX= 1.8095 ZX= 0.9582 XY= 2.9844 YY= 28.9265 ZY= 3.1315 XZ= 0.6344 YZ= 3.9666 ZZ= 22.8413 Eigenvalues: 19.1658 21.2448 31.1139 33 H Isotropic = 24.1236 Anisotropy = 5.7172 XX= 21.8654 YX= 0.0411 ZX= -1.8597 XY= 0.5455 YY= 24.5466 ZY= 2.1744 XZ= -1.8491 YZ= 2.3668 ZZ= 25.9588 Eigenvalues: 20.7659 23.6698 27.9351 34 H Isotropic = 24.3177 Anisotropy = 4.2863 XX= 23.4463 YX= 1.5206 ZX= -2.4487 XY= 2.0459 YY= 25.0996 ZY= -0.2193 XZ= -2.1788 YZ= -0.1206 ZZ= 24.4072 Eigenvalues: 21.1204 24.6574 27.1752 35 H Isotropic = 24.5013 Anisotropy = 5.6313 XX= 22.5352 YX= 0.8587 ZX= -1.0112 XY= 1.3595 YY= 26.8548 ZY= 2.1510 XZ= -1.0529 YZ= 2.5803 ZZ= 24.1138 Eigenvalues: 21.1755 24.0727 28.2555 36 H Isotropic = 24.9342 Anisotropy = 9.1780 XX= 24.3931 YX= -2.3452 ZX= -3.3363 XY= -1.7998 YY= 23.8568 ZY= 2.6383 XZ= -3.7179 YZ= 3.4714 ZZ= 26.5527 Eigenvalues: 21.7129 22.0369 31.0529 37 H Isotropic = 27.1068 Anisotropy = 5.6699 XX= 26.4255 YX= 1.1255 ZX= -0.9157 XY= 1.8702 YY= 26.0999 ZY= -1.9608 XZ= -3.7816 YZ= -0.2902 ZZ= 28.7951 Eigenvalues: 24.5278 25.9060 30.8868 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 -10.17884 -10.17884 -10.17817 -10.17817 Alpha occ. eigenvalues -- -10.17795 -10.17795 -10.16214 -10.16214 -1.09633 Alpha occ. eigenvalues -- -1.00398 -0.87296 -0.86578 -0.81989 -0.76698 Alpha occ. eigenvalues -- -0.76436 -0.75498 -0.75440 -0.70390 -0.70256 Alpha occ. eigenvalues -- -0.65581 -0.61854 -0.61615 -0.59936 -0.58715 Alpha occ. eigenvalues -- -0.58331 -0.53128 -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 -0.42375 -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 -0.27198 -0.26440 Alpha occ. eigenvalues -- -0.26217 -0.25931 -0.25163 Alpha virt. eigenvalues -- -0.02700 -0.02385 -0.02028 -0.01941 -0.00008 Alpha virt. eigenvalues -- 0.01052 0.01170 0.01468 0.02938 0.03287 Alpha virt. eigenvalues -- 0.03362 0.03420 0.04740 0.04769 0.05150 Alpha virt. eigenvalues -- 0.05229 0.05519 0.05591 0.06623 0.07070 Alpha virt. eigenvalues -- 0.07267 0.07680 0.07852 0.08626 0.08912 Alpha virt. eigenvalues -- 0.09857 0.09900 0.10442 0.10483 0.10957 Alpha virt. eigenvalues -- 0.11454 0.11747 0.11759 0.12183 0.12283 Alpha virt. eigenvalues -- 0.12654 0.13451 0.13453 0.13869 0.13927 Alpha virt. eigenvalues -- 0.14602 0.14844 0.15640 0.15703 0.16346 Alpha virt. eigenvalues -- 0.16559 0.16999 0.17278 0.17420 0.17533 Alpha virt. eigenvalues -- 0.17831 0.18047 0.18334 0.19220 0.19377 Alpha virt. eigenvalues -- 0.19811 0.19940 0.20146 0.20397 0.20484 Alpha virt. eigenvalues -- 0.20756 0.20837 0.20993 0.21230 0.22066 Alpha virt. eigenvalues -- 0.22161 0.22593 0.22901 0.23026 0.23152 Alpha virt. eigenvalues -- 0.23601 0.23754 0.24086 0.24492 0.24540 Alpha virt. eigenvalues -- 0.24932 0.25017 0.25083 0.25928 0.26224 Alpha virt. eigenvalues -- 0.26453 0.26550 0.27138 0.27157 0.27786 Alpha virt. eigenvalues -- 0.27959 0.28010 0.28967 0.29458 0.29799 Alpha virt. eigenvalues -- 0.30469 0.30567 0.30932 0.32115 0.32199 Alpha virt. eigenvalues -- 0.32845 0.32948 0.33063 0.33820 0.34345 Alpha virt. eigenvalues -- 0.34479 0.35037 0.35435 0.37285 0.37645 Alpha virt. eigenvalues -- 0.37739 0.37798 0.38295 0.38388 0.40080 Alpha virt. eigenvalues -- 0.41638 0.42054 0.44140 0.44281 0.44476 Alpha virt. eigenvalues -- 0.45969 0.45971 0.47778 0.49152 0.49630 Alpha virt. eigenvalues -- 0.49858 0.50591 0.51129 0.51350 0.51586 Alpha virt. eigenvalues -- 0.51764 0.52264 0.52362 0.52897 0.52922 Alpha virt. eigenvalues -- 0.53929 0.54406 0.54949 0.55212 0.55429 Alpha virt. eigenvalues -- 0.55815 0.56264 0.56731 0.57974 0.58491 Alpha virt. eigenvalues -- 0.58603 0.59453 0.59899 0.60492 0.61314 Alpha virt. eigenvalues -- 0.61488 0.62859 0.62870 0.63544 0.63772 Alpha virt. eigenvalues -- 0.64010 0.64613 0.65006 0.65101 0.65183 Alpha virt. eigenvalues -- 0.65456 0.66027 0.66344 0.66661 0.67548 Alpha virt. eigenvalues -- 0.68360 0.68972 0.69181 0.69412 0.69859 Alpha virt. eigenvalues -- 0.70571 0.70793 0.71197 0.72521 0.72663 Alpha virt. eigenvalues -- 0.73047 0.73246 0.73783 0.74333 0.75181 Alpha virt. eigenvalues -- 0.75194 0.75472 0.76819 0.77524 0.77615 Alpha virt. eigenvalues -- 0.77780 0.78895 0.79013 0.79841 0.80719 Alpha virt. eigenvalues -- 0.80826 0.80903 0.81308 0.81393 0.82020 Alpha virt. eigenvalues -- 0.82264 0.82655 0.82914 0.83796 0.84310 Alpha virt. eigenvalues -- 0.84585 0.84959 0.86064 0.86656 0.86939 Alpha virt. eigenvalues -- 0.88755 0.89397 0.89792 0.91955 0.93583 Alpha virt. eigenvalues -- 0.94142 0.95110 0.95764 0.97456 0.99360 Alpha virt. eigenvalues -- 0.99641 1.00787 1.01944 1.02480 1.04165 Alpha virt. eigenvalues -- 1.04302 1.04541 1.05607 1.06151 1.06784 Alpha virt. eigenvalues -- 1.07058 1.09246 1.11194 1.11344 1.12327 Alpha virt. eigenvalues -- 1.12670 1.13066 1.13620 1.17577 1.18928 Alpha virt. eigenvalues -- 1.19125 1.19893 1.20735 1.21323 1.21796 Alpha virt. eigenvalues -- 1.22412 1.22767 1.23949 1.24811 1.25074 Alpha virt. eigenvalues -- 1.25649 1.26226 1.26572 1.28114 1.29365 Alpha virt. eigenvalues -- 1.30311 1.31015 1.31167 1.31496 1.32283 Alpha virt. eigenvalues -- 1.32990 1.33610 1.33885 1.34346 1.35107 Alpha virt. eigenvalues -- 1.35262 1.35609 1.36006 1.37547 1.38111 Alpha virt. eigenvalues -- 1.38859 1.39203 1.40833 1.41584 1.45208 Alpha virt. eigenvalues -- 1.45778 1.45947 1.47696 1.47865 1.48279 Alpha virt. eigenvalues -- 1.49311 1.49878 1.50357 1.51742 1.52000 Alpha virt. eigenvalues -- 1.54396 1.54610 1.54679 1.55661 1.55754 Alpha virt. eigenvalues -- 1.56136 1.57489 1.58033 1.60108 1.61054 Alpha virt. eigenvalues -- 1.62158 1.63680 1.63842 1.66617 1.67822 Alpha virt. eigenvalues -- 1.68036 1.68759 1.69642 1.70354 1.73802 Alpha virt. eigenvalues -- 1.75186 1.77507 1.78811 1.79170 1.80720 Alpha virt. eigenvalues -- 1.83400 1.83641 1.86092 1.87954 1.88416 Alpha virt. eigenvalues -- 1.88437 1.89099 1.91537 1.93505 1.93506 Alpha virt. eigenvalues -- 1.95895 1.96203 1.98618 2.00622 2.02120 Alpha virt. eigenvalues -- 2.02578 2.05050 2.05902 2.10692 2.11790 Alpha virt. eigenvalues -- 2.15567 2.19407 2.19623 2.20617 2.21495 Alpha virt. eigenvalues -- 2.23127 2.24467 2.25638 2.26844 2.29067 Alpha virt. eigenvalues -- 2.31592 2.31672 2.32597 2.34453 2.34861 Alpha virt. eigenvalues -- 2.35413 2.35804 2.36567 2.39832 2.40644 Alpha virt. eigenvalues -- 2.41147 2.41998 2.44731 2.45466 2.45683 Alpha virt. eigenvalues -- 2.47213 2.49848 2.52073 2.54084 2.55860 Alpha virt. eigenvalues -- 2.61239 2.62365 2.63116 2.64080 2.66821 Alpha virt. eigenvalues -- 2.66899 2.67351 2.68395 2.69002 2.69745 Alpha virt. eigenvalues -- 2.70854 2.73565 2.75329 2.75570 2.75784 Alpha virt. eigenvalues -- 2.76769 2.77014 2.77679 2.78545 2.79320 Alpha virt. eigenvalues -- 2.80412 2.80900 2.84276 2.84404 2.84902 Alpha virt. eigenvalues -- 2.84985 2.86904 2.89127 2.89817 2.90883 Alpha virt. eigenvalues -- 2.92010 2.92611 2.94655 2.95494 2.98698 Alpha virt. eigenvalues -- 2.98812 3.01058 3.01792 3.03942 3.07459 Alpha virt. eigenvalues -- 3.07548 3.11612 3.11982 3.12228 3.12933 Alpha virt. eigenvalues -- 3.14902 3.16409 3.17313 3.17789 3.18730 Alpha virt. eigenvalues -- 3.19364 3.22203 3.22273 3.23730 3.24404 Alpha virt. eigenvalues -- 3.26715 3.27862 3.28342 3.28712 3.29408 Alpha virt. eigenvalues -- 3.30574 3.31033 3.31516 3.31800 3.32536 Alpha virt. eigenvalues -- 3.32575 3.33227 3.33529 3.35460 3.36505 Alpha virt. eigenvalues -- 3.38147 3.39483 3.41998 3.43192 3.43669 Alpha virt. eigenvalues -- 3.45707 3.46216 3.47319 3.47876 3.49117 Alpha virt. eigenvalues -- 3.49714 3.50188 3.50697 3.52073 3.52977 Alpha virt. eigenvalues -- 3.53587 3.55278 3.56840 3.57309 3.57318 Alpha virt. eigenvalues -- 3.58193 3.58356 3.58878 3.59577 3.60470 Alpha virt. eigenvalues -- 3.60536 3.61455 3.62586 3.62951 3.63176 Alpha virt. eigenvalues -- 3.64756 3.64980 3.65249 3.67128 3.68955 Alpha virt. eigenvalues -- 3.69464 3.70365 3.71319 3.73253 3.74185 Alpha virt. eigenvalues -- 3.75020 3.75958 3.76640 3.77268 3.77595 Alpha virt. eigenvalues -- 3.77823 3.78386 3.79323 3.80052 3.83333 Alpha virt. eigenvalues -- 3.83968 3.86340 3.87144 3.88440 3.89537 Alpha virt. eigenvalues -- 3.90596 3.90893 3.93070 3.93701 3.94559 Alpha virt. eigenvalues -- 3.95032 3.95561 3.97084 3.97412 3.97843 Alpha virt. eigenvalues -- 3.99723 4.02234 4.07633 4.09186 4.10187 Alpha virt. eigenvalues -- 4.11229 4.15954 4.19581 4.20846 4.20988 Alpha virt. eigenvalues -- 4.24153 4.24451 4.28136 4.30560 4.34263 Alpha virt. eigenvalues -- 4.34304 4.43164 4.43311 4.53546 4.53968 Alpha virt. eigenvalues -- 4.54632 4.58765 4.59627 4.66580 4.68758 Alpha virt. eigenvalues -- 4.83462 4.83535 4.89678 4.91138 5.24017 Alpha virt. eigenvalues -- 5.27215 5.30138 5.30953 5.47507 5.61311 Alpha virt. eigenvalues -- 5.65275 5.85509 7.01795 7.12731 7.13735 Alpha virt. eigenvalues -- 7.14506 7.17065 7.22569 7.24191 7.41347 Alpha virt. eigenvalues -- 7.56886 7.58330 23.68311 23.69784 23.85242 Alpha virt. eigenvalues -- 23.90654 24.00509 24.00757 24.01118 24.03880 Alpha virt. eigenvalues -- 24.05221 24.06511 24.08184 24.11391 24.11430 Alpha virt. eigenvalues -- 24.13426 24.13495 24.19644 24.20671 50.08976 Alpha virt. eigenvalues -- 50.14783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.172152 -2.491230 -0.800057 0.615676 0.127525 0.067473 2 C -2.491230 9.172152 0.728414 -0.855054 0.277060 -0.317891 3 C -0.800057 0.728414 8.193411 -0.919841 -0.937536 -0.712037 4 C 0.615676 -0.855054 -0.919841 10.538270 -1.218293 0.396967 5 C 0.127525 0.277060 -0.937536 -1.218293 7.920968 0.219945 6 C 0.067473 -0.317891 -0.712037 0.396967 0.219945 5.589453 7 C -0.301731 0.082737 0.191181 -1.046702 0.447127 0.148573 8 C 0.139198 -0.773886 0.280110 -1.848683 -0.987274 0.377487 9 H 0.011313 -0.019882 -0.102883 -0.018098 0.000569 0.023144 10 H -0.000003 0.005476 0.008978 -0.013971 0.024069 -0.072845 11 H -0.000206 -0.002345 -0.003657 0.026454 -0.075539 0.450677 12 H 0.000850 0.002699 0.030152 -0.049015 0.414495 -0.075281 13 H 0.005993 -0.022572 -0.038496 0.415652 -0.049861 0.018463 14 H 0.051780 0.430049 -0.153410 -0.044868 0.012703 -0.002967 15 O 0.149940 0.013160 -0.010449 -0.012014 0.080702 0.004199 16 C -0.507827 -0.507827 0.041036 -0.196933 -0.084592 0.013220 17 O 0.013160 0.149940 -0.006330 -0.010377 -0.000342 -0.002515 18 C 0.372631 -0.374082 0.056124 0.009043 -0.004954 0.008349 19 H 0.022868 -0.009271 -0.003075 0.003783 0.000892 -0.000046 20 H -0.007840 0.010534 0.014572 -0.001104 -0.000189 0.000111 21 H -0.021085 0.007265 0.001499 -0.000130 -0.000032 0.000003 22 C -0.374082 0.372631 -0.023016 -0.025141 -0.012622 -0.008956 23 H 0.007265 -0.021085 -0.000452 0.002497 -0.000336 0.000165 24 H -0.009271 0.022868 -0.005017 0.001152 0.000464 -0.000059 25 H 0.010534 -0.007840 -0.028134 0.015440 0.006623 0.000263 26 C 0.728414 -0.800057 -0.333438 0.441385 0.059768 -0.002850 27 C -0.773886 0.139198 -0.418130 -0.043024 -0.131126 0.047199 28 C 0.082737 -0.301731 -0.180612 0.204953 0.061137 0.003105 29 C -0.317891 0.067473 -0.002850 -0.019018 -0.013671 0.004659 30 C 0.277060 0.127525 0.059768 0.039932 0.047063 -0.013671 31 C -0.855054 0.615676 0.441385 -0.169200 0.039932 -0.019018 32 H -0.022572 0.005993 0.002584 -0.001431 -0.000174 0.000047 33 H 0.002699 0.000850 -0.000619 -0.000156 -0.000001 -0.000006 34 H -0.002345 -0.000206 -0.000042 -0.000019 0.000008 -0.000005 35 H 0.005476 -0.000003 0.000643 0.000109 -0.000025 -0.000001 36 H -0.019882 0.011313 0.000594 -0.003331 -0.003631 -0.000114 37 H 0.430049 0.051780 0.025509 -0.059530 0.020046 -0.004019 7 8 9 10 11 12 1 C -0.301731 0.139198 0.011313 -0.000003 -0.000206 0.000850 2 C 0.082737 -0.773886 -0.019882 0.005476 -0.002345 0.002699 3 C 0.191181 0.280110 -0.102883 0.008978 -0.003657 0.030152 4 C -1.046702 -1.848683 -0.018098 -0.013971 0.026454 -0.049015 5 C 0.447127 -0.987274 0.000569 0.024069 -0.075539 0.414495 6 C 0.148573 0.377487 0.023144 -0.072845 0.450677 -0.075281 7 C 7.063204 -0.544355 -0.061479 0.426937 -0.065820 0.012604 8 C -0.544355 9.527882 0.507115 -0.036605 0.010935 0.005100 9 H -0.061479 0.507115 0.561389 -0.005525 -0.000397 0.000090 10 H 0.426937 -0.036605 -0.005525 0.570184 -0.005282 -0.000383 11 H -0.065820 0.010935 -0.000397 -0.005282 0.571370 -0.005369 12 H 0.012604 0.005100 0.000090 -0.000383 -0.005369 0.571661 13 H -0.001751 0.019329 -0.000380 0.000088 -0.000377 -0.005382 14 H 0.018462 0.059023 0.008531 -0.000066 -0.000002 0.000022 15 O -0.009792 -0.008225 0.000427 0.000015 0.000013 0.000001 16 C -0.110286 0.012961 0.000813 -0.000088 -0.000004 -0.000035 17 O 0.012187 0.000124 -0.000244 -0.000002 0.000001 -0.000005 18 C -0.009639 0.076237 0.000707 -0.000016 -0.000001 -0.000038 19 H 0.000075 -0.001458 0.000000 -0.000000 0.000000 -0.000000 20 H -0.000003 0.004102 0.000012 0.000000 -0.000000 0.000000 21 H -0.000009 0.000050 -0.000001 -0.000000 -0.000000 0.000000 22 C 0.014353 -0.023562 -0.000286 0.000011 -0.000014 0.000133 23 H -0.000357 -0.001283 0.000000 0.000000 0.000000 -0.000000 24 H 0.000112 -0.000278 0.000000 -0.000000 0.000000 -0.000000 25 H -0.000284 -0.004918 -0.000001 0.000000 0.000000 0.000001 26 C -0.180612 -0.418130 0.000594 0.000643 -0.000042 -0.000619 27 C -0.103817 0.437388 0.002822 -0.000751 -0.000082 0.000043 28 C -0.063928 -0.103817 -0.001510 -0.000009 0.000078 -0.000014 29 C 0.003105 0.047199 -0.000114 -0.000001 -0.000005 -0.000006 30 C 0.061137 -0.131126 -0.003631 -0.000025 0.000008 -0.000001 31 C 0.204953 -0.043024 -0.003331 0.000109 -0.000019 -0.000156 32 H 0.000123 0.003385 0.000001 0.000000 -0.000000 -0.000000 33 H -0.000014 0.000043 0.000001 -0.000000 0.000000 0.000000 34 H 0.000078 -0.000082 0.000002 -0.000000 0.000000 0.000000 35 H -0.000009 -0.000751 0.000004 0.000000 -0.000000 -0.000000 36 H -0.001510 0.002822 -0.000041 0.000004 0.000002 0.000001 37 H 0.009904 0.022497 0.000040 -0.000001 0.000002 0.000002 13 14 15 16 17 18 1 C 0.005993 0.051780 0.149940 -0.507827 0.013160 0.372631 2 C -0.022572 0.430049 0.013160 -0.507827 0.149940 -0.374082 3 C -0.038496 -0.153410 -0.010449 0.041036 -0.006330 0.056124 4 C 0.415652 -0.044868 -0.012014 -0.196933 -0.010377 0.009043 5 C -0.049861 0.012703 0.080702 -0.084592 -0.000342 -0.004954 6 C 0.018463 -0.002967 0.004199 0.013220 -0.002515 0.008349 7 C -0.001751 0.018462 -0.009792 -0.110286 0.012187 -0.009639 8 C 0.019329 0.059023 -0.008225 0.012961 0.000124 0.076237 9 H -0.000380 0.008531 0.000427 0.000813 -0.000244 0.000707 10 H 0.000088 -0.000066 0.000015 -0.000088 -0.000002 -0.000016 11 H -0.000377 -0.000002 0.000013 -0.000004 0.000001 -0.000001 12 H -0.005382 0.000022 0.000001 -0.000035 -0.000005 -0.000038 13 H 0.544980 -0.000270 -0.001381 -0.013232 -0.001105 0.000353 14 H -0.000270 0.606630 -0.040014 -0.057504 -0.003885 0.034873 15 O -0.001381 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-0.059530 -0.010377 -0.196933 -0.012014 -0.025141 32 H 0.000003 0.000885 -0.001105 -0.013232 -0.001381 0.001578 33 H -0.000000 0.000002 -0.000005 -0.000035 0.000001 0.000133 34 H -0.000000 0.000002 0.000001 -0.000004 0.000013 -0.000014 35 H 0.000000 -0.000001 -0.000002 -0.000088 0.000015 0.000011 36 H 0.000001 0.000040 -0.000244 0.000813 0.000427 -0.000286 37 H 0.000885 0.006107 -0.003885 -0.057504 -0.040014 -0.023291 19 20 21 22 23 24 1 C 0.022868 -0.007840 -0.021085 -0.374082 0.007265 -0.009271 2 C -0.009271 0.010534 0.007265 0.372631 -0.021085 0.022868 3 C -0.003075 0.014572 0.001499 -0.023016 -0.000452 -0.005017 4 C 0.003783 -0.001104 -0.000130 -0.025141 0.002497 0.001152 5 C 0.000892 -0.000189 -0.000032 -0.012622 -0.000336 0.000464 6 C -0.000046 0.000111 0.000003 -0.008956 0.000165 -0.000059 7 C 0.000075 -0.000003 -0.000009 0.014353 -0.000357 0.000112 8 C -0.001458 0.004102 0.000050 -0.023562 -0.001283 -0.000278 9 H 0.000000 0.000012 -0.000001 -0.000286 0.000000 0.000000 10 H 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-0.028134 -0.000452 0.056124 0.001499 -0.003075 27 C -0.000278 -0.004918 -0.001283 0.076237 0.000050 -0.001458 28 C 0.000112 -0.000284 -0.000357 -0.009639 -0.000009 0.000075 29 C -0.000059 0.000263 0.000165 0.008349 0.000003 -0.000046 30 C 0.000464 0.006623 -0.000336 -0.004954 -0.000032 0.000892 31 C 0.001152 0.015440 0.002497 0.009043 -0.000130 0.003783 32 H -0.000018 0.000365 0.000147 0.000353 -0.000001 -0.000001 33 H -0.000000 0.000001 -0.000000 -0.000038 0.000000 -0.000000 34 H 0.000000 0.000000 0.000000 -0.000001 -0.000000 0.000000 35 H -0.000000 0.000000 0.000000 -0.000016 -0.000000 -0.000000 36 H 0.000000 -0.000001 0.000000 0.000707 -0.000001 0.000000 37 H 0.000104 -0.000038 0.000021 0.034873 -0.000274 0.000087 25 26 27 28 29 30 1 C 0.010534 0.728414 -0.773886 0.082737 -0.317891 0.277060 2 C -0.007840 -0.800057 0.139198 -0.301731 0.067473 0.127525 3 C -0.028134 -0.333438 -0.418130 -0.180612 -0.002850 0.059768 4 C 0.015440 0.441385 -0.043024 0.204953 -0.019018 0.039932 5 C 0.006623 0.059768 -0.131126 0.061137 -0.013671 0.047063 6 C 0.000263 -0.002850 0.047199 0.003105 0.004659 -0.013671 7 C -0.000284 -0.180612 -0.103817 -0.063928 0.003105 0.061137 8 C -0.004918 -0.418130 0.437388 -0.103817 0.047199 -0.131126 9 H -0.000001 0.000594 0.002822 -0.001510 -0.000114 -0.003631 10 H 0.000000 0.000643 -0.000751 -0.000009 -0.000001 -0.000025 11 H 0.000000 -0.000042 -0.000082 0.000078 -0.000005 0.000008 12 H 0.000001 -0.000619 0.000043 -0.000014 -0.000006 -0.000001 13 H 0.000365 0.002584 0.003385 0.000123 0.000047 -0.000174 14 H -0.000038 0.025509 0.022497 0.009904 -0.004019 0.020046 15 O -0.004854 -0.006330 0.000124 0.012187 -0.002515 -0.000342 16 C -0.107713 0.041036 0.012961 -0.110286 0.013220 -0.084592 17 O -0.003947 -0.010449 -0.008225 -0.009792 0.004199 0.080702 18 C -0.014163 -0.023016 -0.023562 0.014353 -0.008956 -0.012622 19 H 0.000189 -0.005017 -0.000278 0.000112 -0.000059 0.000464 20 H -0.000453 -0.028134 -0.004918 -0.000284 0.000263 0.006623 21 H 0.000003 -0.000452 -0.001283 -0.000357 0.000165 -0.000336 22 C 0.485100 0.056124 0.076237 -0.009639 0.008349 -0.004954 23 H -0.026675 0.001499 0.000050 -0.000009 0.000003 -0.000032 24 H -0.025469 -0.003075 -0.001458 0.000075 -0.000046 0.000892 25 H 0.546110 0.014572 0.004102 -0.000003 0.000111 -0.000189 26 C 0.014572 8.193411 0.280110 0.191181 -0.712037 -0.937536 27 C 0.004102 0.280110 9.527882 -0.544355 0.377487 -0.987274 28 C -0.000003 0.191181 -0.544355 7.063204 0.148573 0.447127 29 C 0.000111 -0.712037 0.377487 0.148573 5.589453 0.219945 30 C -0.000189 -0.937536 -0.987274 0.447127 0.219945 7.920968 31 C -0.001104 -0.919841 -1.848683 -1.046702 0.396967 -1.218293 32 H -0.000002 -0.038496 0.019329 -0.001751 0.018463 -0.049861 33 H 0.000000 0.030152 0.005100 0.012604 -0.075281 0.414495 34 H -0.000000 -0.003657 0.010935 -0.065820 0.450677 -0.075539 35 H 0.000000 0.008978 -0.036605 0.426937 -0.072845 0.024069 36 H 0.000012 -0.102883 0.507115 -0.061479 0.023144 0.000569 37 H 0.001509 -0.153410 0.059023 0.018462 -0.002967 0.012703 31 32 33 34 35 36 1 C -0.855054 -0.022572 0.002699 -0.002345 0.005476 -0.019882 2 C 0.615676 0.005993 0.000850 -0.000206 -0.000003 0.011313 3 C 0.441385 0.002584 -0.000619 -0.000042 0.000643 0.000594 4 C -0.169200 -0.001431 -0.000156 -0.000019 0.000109 -0.003331 5 C 0.039932 -0.000174 -0.000001 0.000008 -0.000025 -0.003631 6 C -0.019018 0.000047 -0.000006 -0.000005 -0.000001 -0.000114 7 C 0.204953 0.000123 -0.000014 0.000078 -0.000009 -0.001510 8 C -0.043024 0.003385 0.000043 -0.000082 -0.000751 0.002822 9 H -0.003331 0.000001 0.000001 0.000002 0.000004 -0.000041 10 H 0.000109 0.000000 -0.000000 -0.000000 0.000000 0.000004 11 H -0.000019 -0.000000 0.000000 0.000000 -0.000000 0.000002 12 H -0.000156 -0.000000 0.000000 0.000000 -0.000000 0.000001 13 H -0.001431 0.000003 -0.000000 -0.000000 0.000000 0.000001 14 H -0.059530 0.000885 0.000002 0.000002 -0.000001 0.000040 15 O -0.010377 -0.001105 -0.000005 0.000001 -0.000002 -0.000244 16 C -0.196933 -0.013232 -0.000035 -0.000004 -0.000088 0.000813 17 O -0.012014 -0.001381 0.000001 0.000013 0.000015 0.000427 18 C -0.025141 0.001578 0.000133 -0.000014 0.000011 -0.000286 19 H 0.001152 -0.000018 -0.000000 0.000000 -0.000000 0.000000 20 H 0.015440 0.000365 0.000001 0.000000 0.000000 -0.000001 21 H 0.002497 0.000147 -0.000000 0.000000 0.000000 0.000000 22 C 0.009043 0.000353 -0.000038 -0.000001 -0.000016 0.000707 23 H -0.000130 -0.000001 0.000000 -0.000000 -0.000000 -0.000001 24 H 0.003783 -0.000001 -0.000000 0.000000 -0.000000 0.000000 25 H -0.001104 -0.000002 0.000000 -0.000000 0.000000 0.000012 26 C -0.919841 -0.038496 0.030152 -0.003657 0.008978 -0.102883 27 C -1.848683 0.019329 0.005100 0.010935 -0.036605 0.507115 28 C -1.046702 -0.001751 0.012604 -0.065820 0.426937 -0.061479 29 C 0.396967 0.018463 -0.075281 0.450677 -0.072845 0.023144 30 C -1.218293 -0.049861 0.414495 -0.075539 0.024069 0.000569 31 C 10.538270 0.415652 -0.049015 0.026454 -0.013971 -0.018098 32 H 0.415652 0.544980 -0.005382 -0.000377 0.000088 -0.000380 33 H -0.049015 -0.005382 0.571661 -0.005369 -0.000383 0.000090 34 H 0.026454 -0.000377 -0.005369 0.571370 -0.005282 -0.000397 35 H -0.013971 0.000088 -0.000383 -0.005282 0.570184 -0.005525 36 H -0.018098 -0.000380 0.000090 -0.000397 -0.005525 0.561389 37 H -0.044868 -0.000270 0.000022 -0.000002 -0.000066 0.008531 37 1 C 0.430049 2 C 0.051780 3 C 0.025509 4 C -0.059530 5 C 0.020046 6 C -0.004019 7 C 0.009904 8 C 0.022497 9 H 0.000040 10 H -0.000001 11 H 0.000002 12 H 0.000002 13 H 0.000885 14 H 0.006107 15 O -0.003885 16 C -0.057504 17 O -0.040014 18 C -0.023291 19 H 0.000104 20 H -0.000038 21 H 0.000021 22 C 0.034873 23 H -0.000274 24 H 0.000087 25 H 0.001509 26 C -0.153410 27 C 0.059023 28 C 0.018462 29 C -0.002967 30 C 0.012703 31 C -0.044868 32 H -0.000270 33 H 0.000022 34 H -0.000002 35 H -0.000066 36 H 0.008531 37 H 0.606630 Mulliken charges: 1 1 C 0.210169 2 C 0.210169 3 C 0.604122 4 C -0.155381 5 C -0.240898 6 C -0.141222 7 C -0.194754 8 C -0.605531 9 H 0.100228 10 H 0.099059 11 H 0.099623 12 H 0.098452 13 H 0.122461 14 H 0.081354 15 O -0.317994 16 C 0.249452 17 O -0.317994 18 C -0.308178 19 H 0.138958 20 H 0.140853 21 H 0.143953 22 C -0.308178 23 H 0.143953 24 H 0.138958 25 H 0.140853 26 C 0.604122 27 C -0.605531 28 C -0.194754 29 C -0.141222 30 C -0.240898 31 C -0.155381 32 H 0.122461 33 H 0.098452 34 H 0.099623 35 H 0.099059 36 H 0.100228 37 H 0.081354 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.291522 2 C 0.291522 3 C 0.604122 4 C -0.032920 5 C -0.142446 6 C -0.041599 7 C -0.095695 8 C -0.505303 15 O -0.317994 16 C 0.249452 17 O -0.317994 18 C 0.115586 22 C 0.115586 26 C 0.604122 27 C -0.505303 28 C -0.095695 29 C -0.041599 30 C -0.142446 31 C -0.032920 Electronic spatial extent (au): = 5214.4083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.8189 Tot= 0.8189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.6734 YY= -108.5383 ZZ= -103.3812 XY= 7.7077 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1424 YY= -0.0073 ZZ= 5.1497 XY= 7.7077 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.7740 XYY= 0.0000 XXY= -0.0000 XXZ= -1.7618 XZZ= -0.0000 YZZ= 0.0000 YYZ= -23.6689 XYZ= 16.1044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -793.4765 YYYY= -3187.6353 ZZZZ= -2899.3113 XXXY= 353.2693 XXXZ= 0.0000 YYYX= 420.0933 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -748.3307 XXZZ= -613.4734 YYZZ= -993.1187 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 62.1863 N-N= 1.409441242692D+03 E-N=-4.702605208218D+03 KE= 8.058966932443D+02 Symmetry A KE= 4.199194598979D+02 Symmetry B KE= 3.859772333464D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\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 S,S-acetal of hydrobenzoin C2 (PCM=chloroform) \\0,1\C\C,1,1.54535119\C,2,1.505673226,1,115.6549076\C,3,1.396808797,2 ,121.1883785,1,-73.94160787,0\C,4,1.390269603,3,120.4676845,2,178.1101 698,0\C,5,1.39306049,4,120.2357054,3,-0.22444634,0\C,6,1.390891583,5,1 19.6399009,4,0.32900099,0\C,7,1.392162519,6,120.0446516,5,0.01496062,0 \H,8,1.084336562,7,119.7380377,6,179.391898,0\H,7,1.083559626,6,120.15 70056,5,179.5522322,0\H,6,1.08354493,5,120.1639558,4,179.947795,0\H,5, 1.083731784,4,119.7503591,3,179.6357436,0\H,4,1.082841426,3,119.516341 1,8,178.8084576,0\H,2,1.09644241,1,108.6618023,3,123.5312153,0\O,2,1.4 28540491,1,101.6067199,3,-120.3534728,0\C,15,1.436878924,2,108.6610652 ,1,-30.19357369,0\O,1,1.428540491,2,101.6067199,3,156.6875114,0\C,16,1 .521158326,17,108.2174792,1,131.2358922,0\H,18,1.091122366,16,110.1641 613,17,178.9281825,0\H,18,1.090651767,16,110.1912458,17,-60.88862884,0 \H,18,1.091397561,16,110.1281016,17,59.05300386,0\C,16,1.521158326,17, 110.6886306,1,-104.4860938,0\H,22,1.091397561,16,110.1281016,17,174.61 67223,0\H,22,1.091122366,16,110.1641613,17,-65.50809905,0\H,22,1.09065 1767,16,110.1912458,17,54.6750896,0\C,1,1.505673226,2,115.6549076,3,-8 2.95901586,0\C,26,1.3948607,1,119.8485135,2,104.3759958,0\C,27,1.39216 2519,26,120.6671677,1,-177.7867553,0\C,28,1.390891583,27,120.0446516,2 6,-0.46839078,0\C,29,1.39306049,28,119.6399009,27,0.01496062,0\C,30,1. 390269603,29,120.2357054,28,0.32900099,0\H,31,1.082841426,30,120.00887 44,29,-179.2504924,0\H,30,1.083731784,29,120.0137878,28,-179.5308191,0 \H,29,1.08354493,28,120.1950407,27,-179.6037131,0\H,28,1.083559626,27, 119.7967311,26,179.9926623,0\H,27,1.084336562,26,119.5946483,31,-179.2 918724,0\H,1,1.09644241,2,108.6618023,3,40.57219948,0\\Version=ES64L-G 16RevC.01\State=1-A\HF=-809.3384907\RMSD=5.605e-09\Dipole=0.2413828,0. 2134036,0.\Quadrupole=3.9382875,3.9689044,-7.9071918,-0.1239444,-0.499 1542,0.5645979\PG=C02 [C2(C1),X(C16H18O2)]\\@ The archive entry for this job was punched. ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 2 hours 21 minutes 5.9 seconds. Elapsed time: 0 days 0 hours 12 minutes 21.4 seconds. File lengths (MBytes): RWF= 347 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 24 10:17:33 2021.