Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513800/Gau-26871.inp" -scrdir="/scratch/webmo-13362/513800/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26872. 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 23-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 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; ------------------------ t-t pseudoionone C13H20O ------------------------ 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 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 O 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 6 D14 0 H 7 B17 6 A16 5 D15 0 C 6 B18 5 A17 4 D16 0 H 19 B19 6 A18 5 D17 0 H 19 B20 6 A19 5 D18 0 H 19 B21 6 A20 5 D19 0 H 5 B22 4 A21 3 D20 0 H 5 B23 4 A22 3 D21 0 H 4 B24 3 A23 2 D22 0 H 4 B25 3 A24 2 D23 0 H 3 B26 2 A25 1 D24 0 C 2 B27 1 A26 3 D25 0 H 28 B28 2 A27 1 D26 0 H 28 B29 2 A28 1 D27 0 H 28 B30 2 A29 1 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 H 1 B33 2 A32 3 D31 0 Variables: B1 1.51085 B2 1.34225 B3 1.50508 B4 1.55372 B5 1.51213 B6 1.35538 B7 1.44434 B8 1.35212 B9 1.48076 B10 1.52066 B11 1.09159 B12 1.09769 B13 1.09769 B14 1.22538 B15 1.08918 B16 1.08787 B17 1.09061 B18 1.507 B19 1.09126 B20 1.09795 B21 1.09843 B22 1.0995 B23 1.09684 B24 1.09969 B25 1.09419 B26 1.09202 B27 1.5095 B28 1.09243 B29 1.09892 B30 1.09888 B31 1.09452 B32 1.09922 B33 1.0992 A1 120.64406 A2 128.72774 A3 111.87949 A4 113.8717 A5 119.86908 A6 127.04972 A7 124.47322 A8 121.25856 A9 116.43646 A10 109.80229 A11 110.51893 A12 110.51909 A13 122.33382 A14 120.71023 A15 119.46648 A16 117.44007 A17 115.84111 A18 113.40303 A19 110.96927 A20 110.18363 A21 108.06054 A22 108.64348 A23 109.34608 A24 111.27413 A25 117.11689 A26 114.30611 A27 113.51349 A28 110.63111 A29 110.55062 A30 111.96355 A31 111.10736 A32 111.10788 D1 -179.59033 D2 115.65075 D3 175.65371 D4 -109.43034 D5 179.11021 D6 -179.65438 D7 -179.99277 D8 179.90789 D9 179.99804 D10 -59.05955 D11 59.0538 D12 -0.07944 D13 0.02305 D14 0.27013 D15 -0.86875 D16 70.25461 D17 176.33376 D18 -62.39866 D19 55.19156 D20 -62.2507 D21 53.14777 D22 -124.79348 D23 -7.51711 D24 -0.51969 D25 179.76675 D26 179.40718 D27 -59.31868 D28 58.16311 D29 0.17731 D30 121.09602 D31 -120.70509 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 1.510846 3 6 0 1.154805 0.000000 2.194995 4 6 0 1.366464 -0.008395 3.685094 5 6 0 2.070553 -1.308513 4.162581 6 6 0 2.399258 -1.319754 5.638511 7 6 0 3.689330 -1.226112 6.043473 8 6 0 4.175062 -1.203766 7.403499 9 6 0 5.478268 -1.101748 7.749156 10 6 0 5.897572 -1.085751 9.169217 11 6 0 7.390655 -0.969366 9.432985 12 1 0 7.577157 -0.967719 10.508522 13 1 0 7.929752 -1.805055 8.968312 14 1 0 7.788907 -0.047361 8.990019 15 8 0 5.093627 -1.161836 10.090863 16 1 0 6.252037 -1.028468 6.986117 17 1 0 3.466288 -1.270866 8.226050 18 1 0 4.455296 -1.159315 5.269999 19 6 0 1.222083 -1.431055 6.572811 20 1 0 1.507793 -1.499414 7.623781 21 1 0 0.552610 -0.567415 6.465956 22 1 0 0.624721 -2.319100 6.325671 23 1 0 1.415653 -2.158552 3.922930 24 1 0 2.989317 -1.444287 3.579060 25 1 0 2.000772 0.844285 3.967758 26 1 0 0.420999 0.118255 4.221100 27 1 0 2.078446 -0.008816 1.612490 28 6 0 -1.375681 0.005600 2.132172 29 1 0 -1.360633 -0.004825 3.224446 30 1 0 -1.940963 0.892391 1.813289 31 1 0 -1.954199 -0.866199 1.796287 32 1 0 1.015073 -0.003141 -0.409367 33 1 0 -0.529629 -0.878113 -0.395848 34 1 0 -0.523615 0.881689 -0.395850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510846 0.000000 3 C 2.480238 1.342250 0.000000 4 C 3.930294 2.568004 1.505079 0.000000 5 C 4.829749 3.609861 2.534205 1.553719 0.000000 6 C 6.268253 4.953363 3.892071 2.569468 1.512132 7 C 7.185963 5.971533 4.768432 3.527108 2.482938 8 C 8.584404 7.321444 6.139993 4.810787 3.865680 9 C 9.553779 8.375069 7.124246 5.883788 4.951646 10 C 10.956037 9.726811 8.503673 7.194946 6.305719 11 C 12.022589 10.877579 9.602811 8.381682 7.496377 12 H 12.991490 11.802879 10.549778 9.276432 8.408912 13 H 12.106602 11.034174 9.748638 8.614937 7.594196 14 H 11.894947 10.798488 9.496626 8.330158 7.589087 15 O 11.363116 10.045476 8.899939 7.500404 6.656202 16 H 9.431412 8.374025 7.070669 5.983822 5.053275 17 H 9.016549 7.663173 6.582680 5.159785 4.296659 18 H 6.997611 5.943476 4.657564 3.657517 2.633560 19 C 6.836903 5.400453 4.606269 3.222377 2.558149 20 H 7.914779 6.472222 5.643098 4.213831 3.511844 21 H 6.514287 5.018013 4.350369 2.950942 2.856381 22 H 6.766285 5.380617 4.766728 3.586390 2.791178 23 H 4.696041 3.532926 2.777255 2.163830 1.099496 24 H 4.881767 3.911456 2.714228 2.169489 1.096840 25 H 4.523163 3.279073 2.138028 1.099686 2.162722 26 H 4.243691 2.745305 2.158137 1.094188 2.181770 27 H 2.630615 2.080948 1.092017 2.191485 2.862209 28 C 2.537457 1.509495 2.531272 3.151368 4.210224 29 H 3.499771 2.188098 2.717945 2.765731 3.788501 30 H 2.802091 2.157584 3.244355 3.905655 5.143482 31 H 2.792103 2.156541 3.251950 3.915382 4.689735 32 H 1.094515 2.172004 2.608110 4.109515 4.870395 33 H 1.099220 2.164964 3.212611 4.583193 5.265497 34 H 1.099202 2.164957 3.210444 4.584621 5.683836 6 7 8 9 10 6 C 0.000000 7 C 1.355377 0.000000 8 C 2.506415 1.444335 0.000000 9 C 3.739339 2.474898 1.352122 0.000000 10 C 4.975825 3.829662 2.469560 1.480758 0.000000 11 C 6.279717 5.025387 3.809698 2.551476 1.520664 12 H 7.116992 5.926097 4.612064 3.469495 2.151436 13 H 6.473751 5.183728 4.111920 2.826792 2.165067 14 H 6.473014 5.184412 4.112687 2.826752 2.165067 15 O 5.206535 4.284571 2.840325 2.373847 1.225376 16 H 4.092040 2.737719 2.125738 1.089181 2.212431 17 H 2.799340 2.194401 1.087867 2.074630 2.614377 18 H 2.094954 1.090609 2.152284 2.682537 4.158061 19 C 1.506999 2.531700 3.076002 4.428018 5.359175 20 H 2.183640 2.707613 2.692630 3.992309 4.672220 21 H 2.158886 3.232860 3.795535 5.118029 6.012063 22 H 2.149387 3.265898 3.874353 5.202421 6.116360 23 H 2.148087 3.245883 4.543161 5.679937 6.982981 24 H 2.145930 2.571177 4.011256 4.868461 6.311604 25 H 2.762838 3.383247 4.552622 5.493541 6.779769 26 H 2.826735 3.976223 5.095919 6.285822 7.478392 27 H 4.246213 4.869329 6.273714 7.100138 8.535200 28 C 5.319882 6.516880 7.749852 8.930473 10.178961 29 H 4.657631 5.911056 7.038882 8.273259 9.444059 30 H 6.193822 7.354094 8.546934 9.708558 10.930020 31 H 5.824173 7.072308 8.314001 9.525424 10.773050 32 H 6.342418 7.091294 8.512808 9.364216 10.805559 33 H 6.722121 7.706203 9.114273 10.123533 11.525731 34 H 7.057128 7.978509 9.341120 10.310080 11.687299 11 12 13 14 15 11 C 0.000000 12 H 1.091589 0.000000 13 H 1.097689 1.788211 0.000000 14 H 1.097687 1.788225 1.763462 0.000000 15 O 2.397120 2.525874 3.117283 3.117442 0.000000 16 H 2.699464 3.763904 2.710519 2.709275 3.316496 17 H 4.116825 4.711774 4.556184 4.556934 2.477427 18 H 5.097339 6.101217 5.115305 5.117417 4.862942 19 C 6.815060 7.489424 7.132400 7.133070 5.238132 20 H 6.177559 6.741039 6.568313 6.589951 4.365622 21 H 7.464830 8.114606 7.887696 7.681494 5.840729 22 H 7.566707 8.225500 7.785324 7.974028 5.957102 23 H 8.214348 9.096826 8.247080 8.411355 7.250127 24 H 7.339330 8.324232 7.319979 7.366543 6.849196 25 H 7.887260 8.784135 8.196179 7.714963 7.147216 26 H 8.770563 9.587576 9.089363 8.778160 7.610927 27 H 9.502756 10.502129 9.569346 9.329459 9.072132 28 C 11.449938 12.298939 11.687702 11.446509 10.322578 29 H 10.773177 11.570178 11.069963 10.814700 9.494411 30 H 12.190365 13.025425 12.486055 12.126787 11.055475 31 H 12.068807 12.913562 12.247934 12.138715 10.888492 32 H 11.766628 12.774649 11.789850 11.585994 11.323957 33 H 12.623199 13.587983 12.653372 12.569116 11.902630 34 H 12.754139 13.709418 12.898276 12.572021 12.070648 16 17 18 19 20 16 H 0.000000 17 H 3.058854 0.000000 18 H 2.488063 3.119105 0.000000 19 C 5.062937 2.792010 3.496402 0.000000 20 H 4.810016 2.061714 3.787312 1.091257 0.000000 21 H 5.741655 3.475960 4.124514 1.097947 1.766793 22 H 5.811076 3.575576 4.139185 1.098428 1.771099 23 H 5.835307 4.848705 3.471671 2.754739 3.760220 24 H 4.735640 4.674623 2.256010 3.476468 4.307867 25 H 5.539941 4.975405 3.425629 3.545396 4.370636 26 H 6.554487 5.219490 4.359808 2.927907 3.921252 27 H 6.880001 6.874450 4.511146 5.230765 6.219578 28 C 9.100119 7.887293 6.723339 5.341501 6.382575 29 H 8.552822 7.065273 6.272334 4.462746 5.460386 30 H 9.877909 8.662653 7.554500 6.168979 7.167738 31 H 9.710972 8.419460 7.296179 5.763940 6.807793 32 H 9.119774 9.065650 6.739961 7.129698 8.186151 33 H 10.025317 9.510979 7.551845 7.206694 8.297683 34 H 10.200568 9.741149 7.813904 7.547084 8.608761 21 22 23 24 25 21 H 0.000000 22 H 1.758773 0.000000 23 H 3.121465 2.534663 0.000000 24 H 3.878223 3.728336 1.762055 0.000000 25 H 3.214198 4.178550 3.059641 2.523067 0.000000 26 H 2.350924 3.226674 2.502417 3.074087 1.756982 27 H 5.118236 5.446541 3.224716 2.599550 2.506212 28 C 4.777902 5.195313 3.960040 4.821708 3.933599 29 H 3.805837 4.349149 3.582483 4.595636 3.545779 30 H 5.476884 6.103933 5.002570 5.734603 4.492363 31 H 5.308406 5.410829 4.189116 5.286853 4.825229 32 H 6.913924 7.132796 4.855415 4.677830 4.566065 33 H 6.953569 6.970493 4.906677 5.338859 5.330162 34 H 7.095249 7.532767 5.626339 5.792302 5.041329 26 27 28 29 30 26 H 0.000000 27 H 3.093238 0.000000 28 C 2.757602 3.493031 0.000000 29 H 2.045160 3.798116 1.092428 0.000000 30 H 3.460593 4.124092 1.098921 1.770069 0.000000 31 H 3.534181 4.126877 1.098879 1.770289 1.758722 32 H 4.669999 2.284447 3.489298 4.341495 3.805302 33 H 4.817951 3.404577 2.808494 3.815721 3.163358 34 H 4.774029 3.405458 2.807925 3.820086 2.624745 31 32 33 34 31 H 0.000000 32 H 3.798204 0.000000 33 H 2.614383 1.775348 0.000000 34 H 3.147562 1.775011 1.759813 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.908365 -1.238936 0.103759 2 6 0 -4.734957 -0.334231 -0.191671 3 6 0 -3.486964 -0.826015 -0.239596 4 6 0 -2.197412 -0.097454 -0.507024 5 6 0 -1.249055 -0.128319 0.723305 6 6 0 0.102437 0.500899 0.470132 7 6 0 1.207416 -0.280425 0.395285 8 6 0 2.562706 0.150796 0.143606 9 6 0 3.628871 -0.677793 0.073142 10 6 0 4.990250 -0.157630 -0.189006 11 6 0 6.109095 -1.186049 -0.243391 12 1 0 7.059978 -0.687891 -0.441446 13 1 0 6.173112 -1.735463 0.704748 14 1 0 5.912519 -1.927300 -1.028771 15 8 0 5.215370 1.035454 -0.354592 16 1 0 3.508511 -1.751844 0.208213 17 1 0 2.768953 1.208641 -0.004313 18 1 0 1.074811 -1.353473 0.538156 19 6 0 0.109574 1.999216 0.308762 20 1 0 1.110513 2.417757 0.191343 21 1 0 -0.482253 2.303164 -0.564647 22 1 0 -0.357059 2.476574 1.181073 23 1 0 -1.749688 0.391631 1.552709 24 1 0 -1.117407 -1.170620 1.038481 25 1 0 -1.676437 -0.576047 -1.348952 26 1 0 -2.381546 0.938872 -0.805972 27 1 0 -3.365228 -1.894251 -0.048405 28 6 0 -5.106721 1.110696 -0.420915 29 1 0 -4.247934 1.754878 -0.623184 30 1 0 -5.801066 1.202201 -1.267756 31 1 0 -5.632341 1.517293 0.454264 32 1 0 -5.596033 -2.275885 0.262343 33 1 0 -6.449533 -0.905278 1.000472 34 1 0 -6.636078 -1.225132 -0.719945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2723402 0.1647848 0.1570388 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 794.3946791301 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+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. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.70D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.620539399 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 250 NBasis= 250 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 250 NOA= 53 NOB= 53 NVA= 197 NVB= 197 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 34 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 3.48D-13 3.33D-08 XBig12= 7.72D+01 1.96D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.48D-13 3.33D-08 XBig12= 1.36D-01 1.46D-01. 3 vectors produced by pass 2 Test12= 3.48D-13 3.33D-08 XBig12= 7.99D-04 7.23D-03. 3 vectors produced by pass 3 Test12= 3.48D-13 3.33D-08 XBig12= 2.29D-06 3.85D-04. 3 vectors produced by pass 4 Test12= 3.48D-13 3.33D-08 XBig12= 8.56D-09 2.23D-05. 3 vectors produced by pass 5 Test12= 3.48D-13 3.33D-08 XBig12= 1.20D-11 6.85D-07. 1 vectors produced by pass 6 Test12= 3.48D-13 3.33D-08 XBig12= 3.37D-14 4.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 163.4015 Anisotropy = 40.2295 XX= 171.8097 YX= 18.7061 ZX= -6.3966 XY= 13.2476 YY= 172.8671 ZY= -6.9212 XZ= -5.2826 YZ= -7.3988 ZZ= 145.5276 Eigenvalues: 143.5853 156.3980 190.2211 2 C Isotropic = 62.4890 Anisotropy = 146.7879 XX= 49.1826 YX= -34.8184 ZX= 18.7468 XY= -26.3045 YY= -13.4750 ZY= 35.4259 XZ= 17.7880 YZ= 35.4164 ZZ= 151.7594 Eigenvalues: -34.3833 61.5027 160.3476 3 C Isotropic = 68.9888 Anisotropy = 104.8588 XX= 83.2718 YX= -21.2944 ZX= 16.0385 XY= -22.7374 YY= -8.1681 ZY= 28.5382 XZ= 10.0595 YZ= 28.6673 ZZ= 131.8627 Eigenvalues: -19.4724 87.5442 138.8947 4 C Isotropic = 158.9158 Anisotropy = 18.3269 XX= 164.4930 YX= 11.6419 ZX= -1.0902 XY= 8.3125 YY= 145.4595 ZY= 1.7715 XZ= 6.2916 YZ= 2.3257 ZZ= 166.7948 Eigenvalues: 141.1588 164.4548 171.1337 5 C Isotropic = 145.6083 Anisotropy = 37.9869 XX= 162.7893 YX= 17.8111 ZX= -7.2092 XY= 13.1813 YY= 139.9188 ZY= -5.3171 XZ= 4.1210 YZ= -3.7398 ZZ= 134.1167 Eigenvalues: 129.5064 136.3856 170.9328 6 C Isotropic = 41.2834 Anisotropy = 175.4824 XX= 2.6320 YX= -35.5072 ZX= 28.8080 XY= -26.6851 YY= -30.1139 ZY= 24.3081 XZ= 25.8751 YZ= 26.0724 ZZ= 151.3323 Eigenvalues: -55.0990 20.6775 158.2717 7 C Isotropic = 69.1980 Anisotropy = 102.3076 XX= 68.7038 YX= -33.8417 ZX= 13.9306 XY= -36.6373 YY= 5.1441 ZY= 20.0318 XZ= 7.8662 YZ= 20.8239 ZZ= 133.7461 Eigenvalues: -14.1361 84.3271 137.4030 8 C Isotropic = 58.4650 Anisotropy = 173.0675 XX= 24.9748 YX= -35.9409 ZX= 26.2314 XY= -24.5860 YY= -16.7323 ZY= 24.6807 XZ= 25.4170 YZ= 26.2058 ZZ= 167.1525 Eigenvalues: -38.4747 40.0265 173.8433 9 C Isotropic = 70.8785 Anisotropy = 104.2532 XX= 61.0530 YX= -43.7807 ZX= 17.0811 XY= -37.7250 YY= 15.7191 ZY= 19.2890 XZ= 15.3447 YZ= 19.7162 ZZ= 135.8635 Eigenvalues: -12.4747 84.7295 140.3807 10 C Isotropic = 5.4783 Anisotropy = 158.9673 XX= -64.3492 YX= 5.8001 ZX= 25.8315 XY= 9.6195 YY= -25.2887 ZY= 13.6514 XZ= 25.4125 YZ= 14.1009 ZZ= 106.0730 Eigenvalues: -68.8609 -26.1606 111.4566 11 C Isotropic = 159.6095 Anisotropy = 48.2602 XX= 181.5380 YX= -13.0441 ZX= -4.7301 XY= -24.2149 YY= 156.4479 ZY= 1.8655 XZ= -3.4728 YZ= 0.1810 ZZ= 140.8427 Eigenvalues: 140.3442 146.7013 191.7830 12 H Isotropic = 30.5610 Anisotropy = 6.0825 XX= 34.1723 YX= 3.2695 ZX= -1.3185 XY= -1.0773 YY= 29.6647 ZY= -0.0603 XZ= -0.8370 YZ= -0.7176 ZZ= 27.8459 Eigenvalues: 27.6444 29.4225 34.6160 13 H Isotropic = 30.1538 Anisotropy = 4.2634 XX= 30.5385 YX= -1.5732 ZX= 0.9897 XY= 0.1146 YY= 29.2958 ZY= -2.3397 XZ= 0.4808 YZ= -2.6963 ZZ= 30.6270 Eigenvalues: 27.3513 30.1140 32.9960 14 H Isotropic = 30.1564 Anisotropy = 4.2013 XX= 30.1772 YX= -0.8762 ZX= -0.6896 XY= 0.7110 YY= 30.4600 ZY= 2.2912 XZ= -0.5347 YZ= 3.1353 ZZ= 29.8319 Eigenvalues: 27.3564 30.1554 32.9572 15 O Isotropic = -243.9519 Anisotropy = 915.8018 XX= -337.2793 YX= -119.9610 ZX= 118.9055 XY= -81.0288 YY= -728.5369 ZY= 133.2332 XZ= 114.8457 YZ= 139.1596 ZZ= 333.9604 Eigenvalues: -776.1596 -322.2788 366.5826 16 H Isotropic = 26.4577 Anisotropy = 8.6426 XX= 30.9219 YX= -3.5025 ZX= -0.4324 XY= -3.0052 YY= 23.6579 ZY= 0.5533 XZ= -0.4845 YZ= 0.5637 ZZ= 24.7933 Eigenvalues: 22.3600 24.7937 32.2194 17 H Isotropic = 24.6329 Anisotropy = 9.0502 XX= 29.5805 YX= -2.7607 ZX= -0.7227 XY= -2.8990 YY= 22.7154 ZY= 0.3411 XZ= -0.7193 YZ= 0.3489 ZZ= 21.6028 Eigenvalues: 21.5003 21.7321 30.6664 18 H Isotropic = 26.2601 Anisotropy = 8.2681 XX= 31.0774 YX= -2.6132 ZX= -0.4025 XY= -1.8600 YY= 24.5181 ZY= -0.0803 XZ= -0.1253 YZ= -0.2648 ZZ= 23.1848 Eigenvalues: 23.0993 23.9088 31.7721 19 C Isotropic = 172.4299 Anisotropy = 21.4905 XX= 158.7738 YX= 0.3409 ZX= -1.6132 XY= 5.1926 YY= 186.4203 ZY= 1.4815 XZ= -3.3777 YZ= 0.9206 ZZ= 172.0956 Eigenvalues: 158.0178 172.5150 186.7569 20 H Isotropic = 29.8490 Anisotropy = 7.6602 XX= 33.8920 YX= 0.5578 ZX= -0.9069 XY= 3.1588 YY= 31.1311 ZY= -0.6724 XZ= -1.2626 YZ= -0.1831 ZZ= 24.5238 Eigenvalues: 24.3926 30.1985 34.9558 21 H Isotropic = 30.3368 Anisotropy = 6.3259 XX= 30.5068 YX= 0.6798 ZX= 2.5408 XY= -0.0870 YY= 30.4929 ZY= -2.9617 XZ= 3.5734 YZ= -3.4944 ZZ= 30.0106 Eigenvalues: 25.6601 30.7962 34.5540 22 H Isotropic = 30.7297 Anisotropy = 7.2960 XX= 29.4778 YX= 0.3299 ZX= -1.5916 XY= -0.9636 YY= 31.8522 ZY= 3.6547 XZ= -2.4192 YZ= 3.9316 ZZ= 30.8592 Eigenvalues: 26.8185 29.7770 35.5937 23 H Isotropic = 30.0870 Anisotropy = 3.2639 XX= 30.5473 YX= -0.3630 ZX= -0.6880 XY= 1.2515 YY= 28.1702 ZY= 0.8881 XZ= -1.0834 YZ= 1.6133 ZZ= 31.5434 Eigenvalues: 27.5853 30.4127 32.2629 24 H Isotropic = 30.0568 Anisotropy = 4.7553 XX= 31.3595 YX= 0.6789 ZX= 0.9298 XY= -1.1504 YY= 31.3524 ZY= -2.2026 XZ= 1.4877 YZ= -3.5580 ZZ= 27.4586 Eigenvalues: 25.7628 31.1807 33.2270 25 H Isotropic = 30.4089 Anisotropy = 5.7101 XX= 31.1490 YX= -0.3886 ZX= -1.1661 XY= 0.1646 YY= 27.8082 ZY= 2.3083 XZ= -1.7352 YZ= 3.2663 ZZ= 32.2694 Eigenvalues: 26.4068 30.6042 34.2156 26 H Isotropic = 29.6450 Anisotropy = 5.6124 XX= 32.6760 YX= 0.7870 ZX= 1.5892 XY= -0.8512 YY= 30.2057 ZY= -1.8178 XZ= 2.3022 YZ= -3.0569 ZZ= 26.0534 Eigenvalues: 24.5449 31.0036 33.3866 27 H Isotropic = 26.8367 Anisotropy = 6.5860 XX= 31.1766 YX= 0.0234 ZX= -0.2162 XY= 1.0261 YY= 25.8007 ZY= 0.3553 XZ= 0.1033 YZ= 0.4559 ZZ= 23.5328 Eigenvalues: 23.4596 25.8231 31.2274 28 C Isotropic = 172.3739 Anisotropy = 23.2028 XX= 159.5998 YX= -5.4184 ZX= 2.8507 XY= 0.9731 YY= 187.0970 ZY= -3.4770 XZ= 1.0840 YZ= -2.4932 ZZ= 170.4250 Eigenvalues: 159.1499 170.1295 187.8424 29 H Isotropic = 30.1955 Anisotropy = 6.1369 XX= 33.2868 YX= -0.1238 ZX= -0.3993 XY= 2.7228 YY= 31.9889 ZY= -1.6787 XZ= -0.7374 YZ= -1.4358 ZZ= 25.3108 Eigenvalues: 24.9562 31.3435 34.2867 30 H Isotropic = 30.8126 Anisotropy = 8.1902 XX= 31.2145 YX= -0.7261 ZX= 3.5420 XY= -1.3331 YY= 29.5699 ZY= -2.2064 XZ= 4.4257 YZ= -2.3754 ZZ= 31.6534 Eigenvalues: 27.0697 29.0953 36.2727 31 H Isotropic = 30.8085 Anisotropy = 7.4840 XX= 30.0544 YX= -1.2914 ZX= -2.5681 XY= -2.2326 YY= 31.4892 ZY= 2.7952 XZ= -3.0757 YZ= 2.7670 ZZ= 30.8820 Eigenvalues: 27.5071 29.1206 35.7979 32 H Isotropic = 30.6620 Anisotropy = 6.4143 XX= 30.2930 YX= 1.8004 ZX= -0.5346 XY= -0.8846 YY= 34.6322 ZY= -1.2680 XZ= 0.0060 YZ= -1.5440 ZZ= 27.0608 Eigenvalues: 26.7989 30.2490 34.9382 33 H Isotropic = 30.5057 Anisotropy = 7.0748 XX= 31.3004 YX= -0.0367 ZX= -3.8386 XY= 0.9196 YY= 28.9537 ZY= -0.2395 XZ= -3.9989 YZ= 0.0810 ZZ= 31.2630 Eigenvalues: 27.3225 28.9723 35.2222 34 H Isotropic = 30.4954 Anisotropy = 7.4332 XX= 32.7681 YX= 1.3836 ZX= 3.4960 XY= 2.3656 YY= 29.1868 ZY= 0.4268 XZ= 3.3406 YZ= 0.3634 ZZ= 29.5314 Eigenvalues: 27.1006 28.9348 35.4509 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11877 -10.26165 -10.21076 -10.20132 -10.19375 Alpha occ. eigenvalues -- -10.19310 -10.19149 -10.19052 -10.18961 -10.18453 Alpha occ. eigenvalues -- -10.18294 -10.18065 -10.18002 -10.17910 -1.01690 Alpha occ. eigenvalues -- -0.83531 -0.81280 -0.78723 -0.75270 -0.73326 Alpha occ. eigenvalues -- -0.69546 -0.69306 -0.67888 -0.62503 -0.59150 Alpha occ. eigenvalues -- -0.53593 -0.52339 -0.51080 -0.47959 -0.46614 Alpha occ. eigenvalues -- -0.46377 -0.44312 -0.43804 -0.43268 -0.42992 Alpha occ. eigenvalues -- -0.42070 -0.41509 -0.40282 -0.38602 -0.38296 Alpha occ. eigenvalues -- -0.38072 -0.37579 -0.37411 -0.37021 -0.36204 Alpha occ. eigenvalues -- -0.35230 -0.34674 -0.33674 -0.32393 -0.30917 Alpha occ. eigenvalues -- -0.23698 -0.23491 -0.22174 Alpha virt. eigenvalues -- -0.06012 0.02523 0.03595 0.08140 0.09307 Alpha virt. eigenvalues -- 0.09886 0.10432 0.11246 0.12287 0.12895 Alpha virt. eigenvalues -- 0.13922 0.14393 0.15748 0.15974 0.16385 Alpha virt. eigenvalues -- 0.16887 0.17262 0.17636 0.18318 0.18747 Alpha virt. eigenvalues -- 0.19100 0.20430 0.21971 0.22746 0.23709 Alpha virt. eigenvalues -- 0.23785 0.25111 0.25319 0.26499 0.28403 Alpha virt. eigenvalues -- 0.32314 0.33553 0.33946 0.37231 0.40931 Alpha virt. eigenvalues -- 0.45068 0.46040 0.48966 0.49811 0.50901 Alpha virt. eigenvalues -- 0.51543 0.52533 0.53495 0.54747 0.55310 Alpha virt. eigenvalues -- 0.55770 0.56640 0.57893 0.58606 0.59581 Alpha virt. eigenvalues -- 0.59876 0.61117 0.62907 0.63506 0.64641 Alpha virt. eigenvalues -- 0.65925 0.66513 0.68844 0.69283 0.70161 Alpha virt. eigenvalues -- 0.71304 0.72768 0.73149 0.74054 0.74456 Alpha virt. eigenvalues -- 0.74871 0.77547 0.78412 0.80353 0.82384 Alpha virt. eigenvalues -- 0.82826 0.83334 0.83921 0.84244 0.86475 Alpha virt. eigenvalues -- 0.87285 0.87874 0.88913 0.89329 0.89535 Alpha virt. eigenvalues -- 0.90081 0.90569 0.91500 0.92128 0.92756 Alpha virt. eigenvalues -- 0.94444 0.94860 0.95141 0.95879 0.96931 Alpha virt. eigenvalues -- 0.97896 0.99172 1.01435 1.03348 1.03958 Alpha virt. eigenvalues -- 1.04987 1.07828 1.12605 1.16556 1.17431 Alpha virt. eigenvalues -- 1.17566 1.21953 1.23422 1.27998 1.29480 Alpha virt. eigenvalues -- 1.31760 1.35195 1.36070 1.37320 1.40427 Alpha virt. eigenvalues -- 1.41329 1.42615 1.43497 1.44777 1.46825 Alpha virt. eigenvalues -- 1.48042 1.50125 1.54062 1.61462 1.62440 Alpha virt. eigenvalues -- 1.67095 1.69842 1.71476 1.74709 1.79881 Alpha virt. eigenvalues -- 1.80973 1.81187 1.82321 1.84334 1.84495 Alpha virt. eigenvalues -- 1.85363 1.86760 1.90020 1.90222 1.92138 Alpha virt. eigenvalues -- 1.92849 1.93237 1.94574 1.97371 1.98964 Alpha virt. eigenvalues -- 2.01675 2.02346 2.04500 2.05222 2.06757 Alpha virt. eigenvalues -- 2.07674 2.11064 2.13421 2.15811 2.17458 Alpha virt. eigenvalues -- 2.19569 2.22127 2.22798 2.27307 2.27610 Alpha virt. eigenvalues -- 2.29024 2.30619 2.34616 2.36157 2.37060 Alpha virt. eigenvalues -- 2.38754 2.40070 2.41003 2.42221 2.44207 Alpha virt. eigenvalues -- 2.48420 2.49420 2.51920 2.52951 2.56377 Alpha virt. eigenvalues -- 2.61096 2.64626 2.68549 2.69537 2.72916 Alpha virt. eigenvalues -- 2.82342 2.87025 2.89645 2.95090 2.98207 Alpha virt. eigenvalues -- 3.05815 3.11235 3.15902 3.96892 4.08324 Alpha virt. eigenvalues -- 4.10666 4.15227 4.21186 4.22177 4.24352 Alpha virt. eigenvalues -- 4.28243 4.31168 4.33958 4.47614 4.50565 Alpha virt. eigenvalues -- 4.56522 4.59234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176899 0.363855 -0.025480 0.007010 -0.000081 0.000002 2 C 0.363855 4.589678 0.721217 -0.023427 -0.001651 0.000002 3 C -0.025480 0.721217 4.926470 0.360426 -0.042432 0.004002 4 C 0.007010 -0.023427 0.360426 5.095608 0.346367 -0.040278 5 C -0.000081 -0.001651 -0.042432 0.346367 5.151809 0.351216 6 C 0.000002 0.000002 0.004002 -0.040278 0.351216 4.700362 7 C 0.000000 -0.000001 0.000003 -0.004769 -0.017312 0.636778 8 C 0.000000 -0.000000 0.000002 -0.000126 0.006225 -0.012094 9 C -0.000000 0.000000 -0.000000 0.000005 -0.000228 0.002978 10 C 0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000247 11 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 15 O 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000022 16 H -0.000000 0.000000 0.000000 0.000000 -0.000008 0.000334 17 H 0.000000 -0.000000 0.000000 -0.000003 0.000047 -0.006439 18 H -0.000000 0.000000 -0.000031 0.000269 -0.014285 -0.043419 19 C 0.000000 -0.000001 0.000080 -0.001858 -0.079564 0.378417 20 H 0.000000 -0.000000 -0.000000 0.000078 0.004606 -0.022871 21 H -0.000000 0.000003 -0.000026 0.002533 -0.002129 -0.031517 22 H -0.000000 -0.000001 -0.000016 -0.000656 -0.002969 -0.030168 23 H -0.000048 0.001091 0.000756 -0.042517 0.355213 -0.030944 24 H -0.000006 0.000194 -0.002667 -0.038459 0.362646 -0.035581 25 H -0.000186 0.000023 -0.030838 0.364423 -0.047210 0.001198 26 H 0.000046 -0.006438 -0.035491 0.362981 -0.035951 -0.004397 27 H -0.017537 -0.031946 0.348961 -0.064751 -0.002306 -0.000037 28 C -0.088712 0.379494 -0.048569 -0.021196 0.000341 -0.000007 29 H 0.005222 -0.024290 -0.006488 0.002234 -0.000136 0.000007 30 H -0.002218 -0.032262 0.000357 0.000309 -0.000023 0.000001 31 H -0.001978 -0.031485 -0.000466 0.000694 0.000045 -0.000002 32 H 0.363326 -0.028948 -0.005101 0.000002 -0.000004 0.000000 33 H 0.363292 -0.032402 -0.001459 -0.000121 0.000015 -0.000000 34 H 0.362945 -0.032353 -0.001391 -0.000215 -0.000004 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C -0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C 0.000003 0.000002 -0.000000 0.000000 -0.000000 0.000000 4 C -0.004769 -0.000126 0.000005 -0.000000 -0.000000 -0.000000 5 C -0.017312 0.006225 -0.000228 0.000001 -0.000000 0.000000 6 C 0.636778 -0.012094 0.002978 -0.000247 -0.000000 -0.000000 7 C 4.974291 0.373810 -0.020395 0.004521 -0.000119 0.000001 8 C 0.373810 4.928202 0.542169 -0.000499 0.008906 -0.000176 9 C -0.020395 0.542169 5.317985 0.301765 -0.132488 0.005833 10 C 0.004521 -0.000499 0.301765 4.450060 0.325727 -0.018989 11 C -0.000119 0.008906 -0.132488 0.325727 5.370727 0.347761 12 H 0.000001 -0.000176 0.005833 -0.018989 0.347761 0.527296 13 H -0.000000 -0.000331 0.004129 -0.021765 0.350455 -0.021816 14 H -0.000000 -0.000328 0.004128 -0.021759 0.350391 -0.021826 15 O 0.000950 0.000268 -0.102066 0.591924 -0.085529 0.006745 16 H -0.005942 -0.055011 0.350514 -0.036450 0.000348 -0.000051 17 H -0.045740 0.354552 -0.060732 -0.006783 0.001172 -0.000014 18 H 0.355253 -0.056974 -0.005322 0.000155 0.000005 0.000000 19 C -0.053206 -0.018036 0.000829 0.000008 0.000000 -0.000000 20 H -0.010330 0.006155 0.000304 -0.000033 -0.000001 0.000000 21 H -0.000303 0.000353 -0.000005 0.000000 0.000000 -0.000000 22 H 0.001233 0.000261 -0.000006 0.000000 0.000000 -0.000000 23 H 0.001230 -0.000202 0.000004 -0.000000 0.000000 -0.000000 24 H -0.007012 0.000213 -0.000003 -0.000000 -0.000000 0.000000 25 H 0.002529 -0.000090 -0.000002 -0.000000 0.000000 -0.000000 26 H 0.000022 0.000011 -0.000000 0.000000 0.000000 -0.000000 27 H -0.000006 -0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 29 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 34 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 2 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 3 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000031 4 C -0.000000 0.000000 -0.000000 0.000000 -0.000003 0.000269 5 C 0.000000 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-0.001091 -0.000053 -0.000871 34 H 0.000019 -0.000000 0.000288 -0.000835 -0.000033 0.004756 31 32 33 34 1 C -0.001978 0.363326 0.363292 0.362945 2 C -0.031485 -0.028948 -0.032402 -0.032353 3 C -0.000466 -0.005101 -0.001459 -0.001391 4 C 0.000694 0.000002 -0.000121 -0.000215 5 C 0.000045 -0.000004 0.000015 -0.000004 6 C -0.000002 0.000000 -0.000000 0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 8 C -0.000000 0.000000 -0.000000 0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 10 C 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 -0.000000 0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 -0.000000 18 H 0.000000 -0.000000 0.000000 -0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000000 -0.000000 0.000000 21 H -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 23 H -0.000050 -0.000001 -0.000006 0.000001 24 H 0.000000 0.000003 -0.000000 0.000000 25 H -0.000023 -0.000010 -0.000004 0.000019 26 H -0.000202 0.000014 0.000000 -0.000000 27 H -0.000186 0.008942 0.000256 0.000288 28 C 0.364058 0.005194 -0.001091 -0.000835 29 H -0.028247 -0.000186 -0.000053 -0.000033 30 H -0.037047 -0.000042 -0.000871 0.004756 31 H 0.577631 -0.000028 0.004749 -0.000872 32 H -0.000028 0.559884 -0.027461 -0.027554 33 H 0.004749 -0.027461 0.583631 -0.038722 34 H -0.000872 -0.027554 -0.038722 0.583021 Mulliken charges: 1 1 C -0.506351 2 C 0.189648 3 C -0.161816 4 C -0.304562 5 C -0.332240 6 C 0.182727 7 C -0.185485 8 C -0.077258 9 C -0.209398 10 C 0.432365 11 C -0.537354 12 H 0.175235 13 H 0.165133 14 H 0.164992 15 O -0.470271 16 H 0.121103 17 H 0.163856 18 H 0.120082 19 C -0.525175 20 H 0.171682 21 H 0.167124 22 H 0.161461 23 H 0.146942 24 H 0.144412 25 H 0.148183 26 H 0.142675 27 H 0.111895 28 C -0.513844 29 H 0.152812 30 H 0.154845 31 H 0.153411 32 H 0.151972 33 H 0.150248 34 H 0.150949 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053182 2 C 0.189648 3 C -0.049921 4 C -0.013704 5 C -0.040886 6 C 0.182727 7 C -0.065403 8 C 0.086598 9 C -0.088295 10 C 0.432365 11 C -0.031993 15 O -0.470271 19 C -0.024908 28 C -0.052776 Electronic spatial extent (au): = 6781.5665 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2056 Y= -1.6877 Z= 0.5137 Tot= 3.6590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.4807 YY= -84.1924 ZZ= -88.2728 XY= -14.0335 XZ= 1.4722 YZ= 0.4577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8321 YY= 4.4562 ZZ= 0.3758 XY= -14.0335 XZ= 1.4722 YZ= 0.4577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.2773 YYY= -0.3920 ZZZ= -2.2803 XYY= -1.0430 XXY= -65.1102 XXZ= 9.4332 XZZ= 5.9813 YZZ= 2.8115 YYZ= 1.8537 XYZ= 4.9612 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8299.7580 YYYY= -647.1940 ZZZZ= -205.5972 XXXY= -381.0163 XXXZ= 47.8471 YYYX= 6.4257 YYYZ= -1.2178 ZZZX= -13.6754 ZZZY= 0.5146 XXYY= -1523.7803 XXZZ= -1415.6514 YYZZ= -141.3040 XXYZ= 19.1666 YYXZ= -0.3655 ZZXY= -5.9249 N-N= 7.943946791301D+02 E-N=-2.938902029797D+03 KE= 5.768924333443D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\23-Aug-20 20\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\t-t pseudoionone C13H20 O\\0,1\C\C,1,1.510846238\C,2,1.342249916,1,120.6440604\C,3,1.505079143 ,2,128.7277437,1,-179.5903336,0\C,4,1.553719117,3,111.8794932,2,115.65 07458,0\C,5,1.512131769,4,113.8717016,3,175.6537093,0\C,6,1.355377385, 5,119.8690847,4,-109.4303414,0\C,7,1.444335437,6,127.0497182,5,179.110 2115,0\C,8,1.35212156,7,124.4732219,6,-179.6543821,0\C,9,1.480757881,8 ,121.2585635,7,-179.9927678,0\C,10,1.520663507,9,116.4364567,8,179.907 8917,0\H,11,1.091588593,10,109.8022927,9,179.99804,0\H,11,1.097689156, 10,110.5189341,9,-59.05954609,0\H,11,1.097687074,10,110.5190873,9,59.0 5380373,0\O,10,1.225376338,9,122.3338205,8,-0.07944318,0\H,9,1.0891814 61,8,120.7102306,7,0.02304557,0\H,8,1.087866674,7,119.4664807,6,0.2701 3208,0\H,7,1.090609105,6,117.4400706,5,-0.86874641,0\C,6,1.506998688,5 ,115.8411148,4,70.25461198,0\H,19,1.091257381,6,113.4030251,5,176.3337 623,0\H,19,1.097946659,6,110.9692724,5,-62.39866433,0\H,19,1.098427739 ,6,110.1836345,5,55.19155632,0\H,5,1.099496429,4,108.0605377,3,-62.250 69729,0\H,5,1.096840226,4,108.6434784,3,53.1477656,0\H,4,1.099685849,3 ,109.3460824,2,-124.7934794,0\H,4,1.094187742,3,111.2741263,2,-7.51711 378,0\H,3,1.092017309,2,117.1168915,1,-0.51968538,0\C,2,1.509495054,1, 114.3061085,3,179.7667539,0\H,28,1.092427713,2,113.5134865,1,179.40717 68,0\H,28,1.098921209,2,110.6311145,1,-59.31868268,0\H,28,1.098879332, 2,110.5506228,1,58.16310565,0\H,1,1.09451514,2,111.9635536,3,0.1773119 7,0\H,1,1.099220028,2,111.1073643,3,121.0960183,0\H,1,1.099202002,2,11 1.1078792,3,-120.7050884,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-582 .6205394\RMSD=4.346e-09\Dipole=-0.2492939,0.0576332,-1.4166368\Quadrup ole=10.8070409,0.2780208,-11.0850616,0.5450353,-0.8383898,1.1310851\PG =C01 [X(C13H20O1)]\\@ The archive entry for this job was punched. A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 8 minutes 30.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 17:18:42 2020.