Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385089/Gau-76385.inp" -scrdir="/scratch/webmo-1704971/385089/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 76386. 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 15-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-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; ------------------------------------------ C19H18O3 double-aldol condensation product ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 C 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 H 21 B21 20 A20 19 D19 0 H 20 B22 19 A21 18 D20 0 O 19 B23 18 A22 17 D21 0 C 24 B24 19 A23 18 D22 0 H 25 B25 24 A24 19 D23 0 H 25 B26 24 A25 19 D24 0 H 25 B27 24 A26 19 D25 0 H 18 B28 17 A27 16 D26 0 H 17 B29 16 A28 21 D27 0 H 15 B30 14 A29 13 D28 0 H 14 B31 13 A30 12 D29 0 O 13 B32 12 A31 11 D30 0 H 12 B33 11 A32 6 D31 0 H 11 B34 6 A33 5 D32 0 H 5 B35 4 A34 3 D33 0 H 4 B36 3 A35 8 D34 0 H 1 B37 2 A36 3 D35 0 H 1 B38 2 A37 3 D36 0 H 1 B39 2 A38 3 D37 0 Variables: B1 1.4221 B2 1.359 B3 1.39428 B4 1.39037 B5 1.39911 B6 1.40842 B7 1.37774 B8 1.08285 B9 1.08289 B10 1.45457 B11 1.34371 B12 1.48034 B13 1.48034 B14 1.34371 B15 1.45457 B16 1.39911 B17 1.39037 B18 1.39428 B19 1.40216 B20 1.37774 B21 1.08289 B22 1.08285 B23 1.359 B24 1.4221 B25 1.0876 B26 1.0938 B27 1.0938 B28 1.08074 B29 1.08422 B30 1.08728 B31 1.08457 B32 1.22753 B33 1.08457 B34 1.08728 B35 1.08422 B36 1.08074 B37 1.0876 B38 1.0938 B39 1.0938 A1 118.53358 A2 124.77341 A3 119.4009 A4 122.12551 A5 117.27207 A6 121.35936 A7 121.18874 A8 119.89178 A9 119.06894 A10 128.31401 A11 121.16325 A12 115.72933 A13 121.16325 A14 128.31401 A15 119.06894 A16 122.12551 A17 119.4009 A18 119.49995 A19 120.3422 A20 118.74886 A21 118.46907 A22 124.77341 A23 118.53358 A24 105.81967 A25 111.26102 A26 111.26102 A27 119.42174 A28 118.94306 A29 115.71747 A30 117.24469 A31 122.13534 A32 121.59206 A33 115.96852 A34 118.93143 A35 121.17736 A36 105.81967 A37 111.26102 A38 111.26102 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 180. D14 180. D15 180. D16 0. D17 0. D18 0. D19 180. D20 180. D21 180. D22 0. D23 180. D24 -61.24965 D25 61.24965 D26 180. D27 180. D28 0. D29 0. D30 0. D31 0. D32 0. D33 180. D34 180. D35 180. D36 -61.24965 D37 61.24965 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.422098 3 6 0 1.193932 0.000000 2.071257 4 6 0 2.439622 0.000000 1.444930 5 6 0 3.593561 0.000000 2.220523 6 6 0 3.550088 0.000000 3.618959 7 6 0 2.278779 0.000000 4.225111 8 6 0 1.125267 0.000000 3.471735 9 1 0 0.149227 0.000000 3.940677 10 1 0 2.195696 0.000000 5.304811 11 6 0 4.798864 0.000000 4.364842 12 6 0 4.973428 0.000000 5.697169 13 6 0 6.328935 0.000000 6.292160 14 6 0 6.381388 0.000000 7.771572 15 6 0 7.555116 0.000000 8.425738 16 6 0 7.787207 0.000000 9.861675 17 6 0 9.102879 0.000000 10.337619 18 6 0 9.397597 0.000000 11.696390 19 6 0 8.355581 0.000000 12.622799 20 6 0 7.028710 0.000000 12.169512 21 6 0 6.754482 0.000000 10.819340 22 1 0 5.720398 0.000000 10.497895 23 1 0 6.232522 0.000000 12.903435 24 8 0 8.518033 0.000000 13.972054 25 6 0 9.839643 0.000000 14.497136 26 1 0 9.728818 0.000000 15.579076 27 1 0 10.389281 -0.893691 14.187927 28 1 0 10.389281 0.893691 14.187927 29 1 0 10.430094 0.000000 12.015682 30 1 0 9.919046 0.000000 9.623889 31 1 0 8.444130 0.000000 7.799771 32 1 0 5.435340 0.000000 8.301933 33 8 0 7.344614 0.000000 5.602788 34 1 0 4.131234 0.000000 6.380542 35 1 0 5.708849 0.000000 3.769773 36 1 0 4.558211 0.000000 1.725558 37 1 0 2.524121 0.000000 0.367499 38 1 0 -1.046408 0.000000 -0.296492 39 1 0 0.490303 0.893691 -0.396630 40 1 0 0.490303 -0.893691 -0.396630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422098 0.000000 3 C 2.390727 1.359000 0.000000 4 C 2.835415 2.439729 1.394284 0.000000 5 C 4.224263 3.681190 2.404267 1.390367 0.000000 6 C 5.069516 4.174844 2.819017 2.441217 1.399112 7 C 4.800458 3.612439 2.411635 2.784830 2.397295 8 C 3.649544 2.338212 1.402161 2.415671 2.767311 9 H 3.943501 2.522996 2.141527 3.387427 3.849982 10 H 5.741263 4.460554 3.385175 3.867581 3.386276 11 C 6.486982 5.629284 4.272712 3.753919 2.459850 12 C 7.562587 6.558294 5.237541 4.949920 3.740468 13 C 8.924500 7.985795 6.647126 6.214692 4.905150 14 C 10.055817 9.002107 7.707354 7.454121 6.211774 15 C 11.316926 10.301977 8.991334 8.654476 7.361970 16 C 12.565557 11.483338 10.205973 9.971873 8.716299 17 C 13.774206 12.741621 11.440463 11.112106 9.810190 18 C 15.004012 13.923933 12.646870 12.389748 11.112106 19 C 15.137727 13.973956 12.752422 12.646870 11.440463 20 C 14.053462 12.841717 11.662736 11.665179 10.525334 21 C 12.754652 11.572864 10.365746 10.319766 9.161391 22 H 11.955281 10.728142 9.565413 9.629105 8.546246 23 H 14.329793 13.063898 11.946694 12.069939 11.004033 24 O 16.363837 15.167672 13.973956 13.923933 12.741621 25 C 17.521002 16.363837 15.137727 15.004012 13.774206 26 H 18.367294 17.177599 15.978281 15.903033 14.700079 27 H 17.607757 16.483392 15.237022 15.045921 13.791274 28 H 17.607757 16.483392 15.237022 15.045921 13.791274 29 H 15.911112 14.866435 13.571967 13.250979 11.945013 30 H 13.820518 12.870775 11.539925 11.083192 9.737638 31 H 11.495206 10.581968 9.240198 8.742890 7.392972 32 H 9.922954 8.767842 7.537299 7.482835 6.354188 33 O 9.237672 8.451126 7.092433 6.430142 5.050754 34 H 7.601211 6.453934 5.215140 5.217453 4.194622 35 H 6.841209 6.172725 4.823840 4.011576 2.621950 36 H 4.873893 4.568301 3.381993 2.137094 1.084223 37 H 2.550734 2.735575 2.161526 1.080739 2.139485 38 H 1.087601 2.012093 3.259655 3.896787 5.278700 39 H 1.093799 2.084911 2.717396 2.826636 4.156728 40 H 1.093799 2.084911 2.717396 2.826636 4.156728 6 7 8 9 10 6 C 0.000000 7 C 1.408419 0.000000 8 C 2.429286 1.377740 0.000000 9 H 3.416044 2.148463 1.082848 0.000000 10 H 2.162516 1.082892 2.122731 2.459450 0.000000 11 C 1.454573 2.523955 3.780602 4.668943 2.767675 12 C 2.518899 3.070519 4.445324 5.134022 2.805306 13 C 3.855904 4.547137 5.918865 6.611979 4.249532 14 C 5.025978 5.422987 6.790833 7.315435 4.858491 15 C 6.256626 6.744256 8.116963 8.658115 6.201900 16 C 7.544844 7.881220 9.231076 9.664210 7.213182 17 C 8.716299 9.161391 10.525334 11.004033 8.546246 18 C 9.971873 10.319766 11.665179 12.069939 9.629105 19 C 10.205973 10.365746 11.662736 11.946694 9.565413 20 C 9.231076 9.256098 10.511992 10.725718 8.395365 21 C 7.881220 7.969678 9.256098 9.536529 7.154897 22 H 7.213182 7.154897 8.395365 8.604362 6.276276 23 H 9.664210 9.536529 10.725718 10.832244 8.604362 24 O 11.483338 11.572864 12.841717 13.063898 10.728142 25 C 12.565557 12.754652 14.053462 14.329793 11.955281 26 H 13.461838 13.579970 14.852905 15.073848 12.740033 27 H 12.620472 12.877757 14.193569 14.514252 12.117890 28 H 12.620472 12.877757 14.193569 14.514252 12.117890 29 H 10.855387 11.275501 12.632452 13.072946 10.622669 30 H 8.753445 9.355238 10.732173 11.302577 8.848987 31 H 6.436679 7.126692 8.502803 9.148662 6.728132 32 H 5.048210 5.156002 6.473604 6.852995 4.413393 33 O 4.281823 5.249826 6.574319 7.384863 5.157533 34 H 2.822068 2.842089 4.182941 4.670045 2.214386 35 H 2.164023 3.460160 4.593262 5.562248 3.833874 36 H 2.145059 3.382835 3.851524 4.934155 4.288651 37 H 3.409487 3.865406 3.404861 4.290422 4.948223 38 H 6.038090 5.612643 4.349219 4.402629 6.471926 39 H 5.126981 5.035655 4.020711 4.441537 6.017764 40 H 5.126981 5.035655 4.020711 4.441537 6.017764 11 12 13 14 15 11 C 0.000000 12 C 1.343714 0.000000 13 C 2.460828 1.480342 0.000000 14 C 3.756354 2.507090 1.480342 0.000000 15 C 4.907932 3.756354 2.460828 1.343714 0.000000 16 C 6.256626 5.025978 3.855904 2.518899 1.454573 17 C 7.361970 6.211774 4.905150 3.740468 2.459850 18 C 8.654476 7.454121 6.214692 4.949920 3.753919 19 C 8.991334 7.707354 6.647126 5.237541 4.272712 20 C 8.116963 6.790833 5.918865 4.445324 3.780602 21 C 6.744256 5.422987 4.547137 3.070519 2.523955 22 H 6.201900 4.858491 4.249532 2.805306 2.767675 23 H 8.658115 7.315435 6.611979 5.134022 4.668943 24 O 10.301977 9.002107 7.985795 6.558294 5.629284 25 C 11.316926 10.055817 8.924500 7.562587 6.486982 26 H 12.250040 10.966577 9.889692 8.494845 7.476311 27 H 11.337744 10.110544 8.923465 7.617840 6.483363 28 H 11.337744 10.110544 8.923465 7.617840 6.483363 29 H 9.499795 8.348581 7.041180 5.865534 4.599261 30 H 7.339880 6.314924 4.897889 3.993257 2.650233 31 H 5.008663 4.057919 2.597488 2.062935 1.087281 32 H 3.988206 2.645403 2.199477 1.084569 2.123388 33 O 2.830787 2.373064 1.227533 2.373064 2.830787 34 H 2.123388 1.084569 2.199477 2.645403 3.988206 35 H 1.087281 2.062935 2.597488 4.057919 5.008663 36 H 2.650233 3.993257 4.897889 6.314924 7.339880 37 H 4.599261 5.865534 7.041180 8.348581 9.499795 38 H 7.476311 8.494845 9.889692 10.966577 12.250040 39 H 6.483363 7.617840 8.923465 10.110544 11.337744 40 H 6.483363 7.617840 8.923465 10.110544 11.337744 16 17 18 19 20 16 C 0.000000 17 C 1.399112 0.000000 18 C 2.441217 1.390367 0.000000 19 C 2.819017 2.404267 1.394284 0.000000 20 C 2.429286 2.767311 2.415671 1.402161 0.000000 21 C 1.408419 2.397295 2.784830 2.411635 1.377740 22 H 2.162516 3.386276 3.867581 3.385175 2.122731 23 H 3.416044 3.849982 3.387427 2.141527 1.082848 24 O 4.174844 3.681190 2.439729 1.359000 2.338212 25 C 5.069516 4.224263 2.835415 2.390727 3.649544 26 H 6.038090 5.278700 3.896787 3.259655 4.349219 27 H 5.126981 4.156728 2.826636 2.717396 4.020711 28 H 5.126981 4.156728 2.826636 2.717396 4.020711 29 H 3.409487 2.139485 1.080739 2.161526 3.404861 30 H 2.145059 1.084223 2.137094 3.381993 3.851524 31 H 2.164023 2.621950 4.011576 4.823840 4.593262 32 H 2.822068 4.194622 5.217453 5.215140 4.182941 33 O 4.281823 5.050754 6.430142 7.092433 6.574319 34 H 5.048210 6.354188 7.482835 7.537299 6.473604 35 H 6.436679 7.392972 8.742890 9.240198 8.502803 36 H 8.753445 9.737638 11.083192 11.539925 10.732173 37 H 10.855387 11.945013 13.250979 13.571967 12.632452 38 H 13.461838 14.700079 15.903033 15.978281 14.852905 39 H 12.620472 13.791274 15.045921 15.237022 14.193569 40 H 12.620472 13.791274 15.045921 15.237022 14.193569 21 22 23 24 25 21 C 0.000000 22 H 1.082892 0.000000 23 H 2.148463 2.459450 0.000000 24 O 3.612439 4.460554 2.522996 0.000000 25 C 4.800458 5.741263 3.943501 1.422098 0.000000 26 H 5.612643 6.471926 4.402629 2.012093 1.087601 27 H 5.035655 6.017764 4.441537 2.084911 1.093799 28 H 5.035655 6.017764 4.441537 2.084911 1.093799 29 H 3.865406 4.948223 4.290422 2.735575 2.550734 30 H 3.382835 4.288651 4.934155 4.568301 4.873893 31 H 3.460160 3.833874 5.562248 6.172725 6.841209 32 H 2.842089 2.214386 4.670045 6.453934 7.601211 33 O 5.249826 5.157533 7.384863 8.451126 9.237672 34 H 5.156002 4.413393 6.852995 8.767842 9.922954 35 H 7.126692 6.728132 9.148662 10.581968 11.495206 36 H 9.355238 8.848987 11.302577 12.870775 13.820518 37 H 11.275501 10.622669 13.072946 14.866435 15.911112 38 H 13.579970 12.740033 15.073848 17.177599 18.367294 39 H 12.877757 12.117890 14.514252 16.483392 17.607757 40 H 12.877757 12.117890 14.514252 16.483392 17.607757 26 27 28 29 30 26 H 0.000000 27 H 1.780503 0.000000 28 H 1.780503 1.787382 0.000000 29 H 3.631744 2.349254 2.349254 0.000000 30 H 5.958224 4.674424 4.674424 2.445781 0.000000 31 H 7.884669 6.737271 6.737271 4.660253 2.345801 32 H 8.449305 7.745007 7.745007 6.224106 4.674525 33 O 10.257229 9.152775 9.152775 7.116558 4.774616 34 H 10.767821 10.045750 10.045750 8.451653 6.634611 35 H 12.474766 11.456136 11.456136 9.501851 7.210855 36 H 14.786992 13.788063 13.788063 11.847601 9.545794 37 H 16.831509 15.926821 15.926821 14.077804 11.847601 38 H 19.186952 18.476256 18.476256 16.831509 14.786992 39 H 18.476256 17.717048 17.626658 15.926821 13.788063 40 H 18.476256 17.626658 17.717048 15.926821 13.788063 31 32 33 34 35 31 H 0.000000 32 H 3.050407 0.000000 33 O 2.456760 3.306163 0.000000 34 H 4.540406 2.322162 3.306163 0.000000 35 H 4.870590 4.540406 2.456760 3.050407 0.000000 36 H 7.210855 6.634611 4.774616 4.674525 2.345801 37 H 9.501851 8.451653 7.116558 6.224106 4.660253 38 H 12.474766 10.767821 10.257229 8.449305 7.884669 39 H 11.456136 10.045750 9.152775 7.745007 6.737271 40 H 11.456136 10.045750 9.152775 7.745007 6.737271 36 37 38 39 40 36 H 0.000000 37 H 2.445781 0.000000 38 H 5.958224 3.631744 0.000000 39 H 4.674424 2.349254 1.780503 0.000000 40 H 4.674424 2.349254 1.780503 1.787382 0.000000 Stoichiometry C19H18O3 Framework group C2V[C2(CO),SGV(C18H14O2),X(H4)] Deg. of freedom 38 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 8.760501 -0.543940 2 8 0 0.000000 7.583836 -1.342578 3 6 0 0.000000 6.376211 -0.719263 4 6 0 0.000000 6.194874 0.663179 5 6 0 0.000000 4.905095 1.182399 6 6 0 0.000000 3.772422 0.361079 7 6 0 0.000000 3.984839 -1.031230 8 6 0 0.000000 5.255996 -1.562574 9 1 0 0.000000 5.416122 -2.633517 10 1 0 0.000000 3.138138 -1.706325 11 6 0 0.000000 2.453966 0.975453 12 6 0 0.000000 1.253545 0.371667 13 6 0 0.000000 0.000000 1.159092 14 6 0 -0.000000 -1.253545 0.371667 15 6 0 -0.000000 -2.453966 0.975453 16 6 0 -0.000000 -3.772422 0.361079 17 6 0 -0.000000 -4.905095 1.182399 18 6 0 -0.000000 -6.194874 0.663179 19 6 0 -0.000000 -6.376211 -0.719263 20 6 0 -0.000000 -5.255996 -1.562574 21 6 0 -0.000000 -3.984839 -1.031230 22 1 0 -0.000000 -3.138138 -1.706325 23 1 0 -0.000000 -5.416122 -2.633517 24 8 0 -0.000000 -7.583836 -1.342578 25 6 0 -0.000000 -8.760501 -0.543940 26 1 0 -0.000000 -9.593476 -1.243246 27 1 0 0.893691 -8.813329 0.084488 28 1 0 -0.893691 -8.813329 0.084488 29 1 0 -0.000000 -7.038902 1.338171 30 1 0 -0.000000 -4.772897 2.258532 31 1 0 -0.000000 -2.435295 2.062574 32 1 0 -0.000000 -1.161081 -0.708953 33 8 0 0.000000 0.000000 2.386625 34 1 0 0.000000 1.161081 -0.708953 35 1 0 0.000000 2.435295 2.062574 36 1 0 0.000000 4.772897 2.258532 37 1 0 0.000000 7.038902 1.338171 38 1 0 0.000000 9.593476 -1.243246 39 1 0 -0.893691 8.813329 0.084488 40 1 0 0.893691 8.813329 0.084488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2905242 0.0597008 0.0571026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A1 symmetry. There are 97 symmetry adapted cartesian basis functions of A2 symmetry. There are 105 symmetry adapted cartesian basis functions of B1 symmetry. There are 263 symmetry adapted cartesian basis functions of B2 symmetry. There are 257 symmetry adapted basis functions of A1 symmetry. There are 97 symmetry adapted basis functions of A2 symmetry. There are 105 symmetry adapted basis functions of B1 symmetry. There are 243 symmetry adapted basis functions of B2 symmetry. 702 basis functions, 1068 primitive gaussians, 746 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1477.0136267897 Hartrees. NAtoms= 40 NActive= 40 NUniq= 20 SFac= 4.00D+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= 702 RedAO= T EigKep= 1.81D-06 NBF= 257 97 105 243 NBsUse= 695 1.00D-06 EigRej= 9.65D-07 NBFU= 254 97 105 239 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 (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A2) (B2) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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. SCF Done: E(RB3LYP) = -960.775112589 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 695 NBasis= 702 NAE= 78 NBE= 78 NFC= 0 NFV= 0 NROrb= 695 NOA= 78 NOB= 78 NVA= 617 NVB= 617 **** Warning!!: The largest alpha MO coefficient is 0.17315134D+03 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= 40 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= 1.60D-12 3.33D-08 XBig12= 1.10D+03 6.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.60D-12 3.33D-08 XBig12= 2.67D+00 4.68D-01. 3 vectors produced by pass 2 Test12= 1.60D-12 3.33D-08 XBig12= 1.51D-02 5.75D-02. 3 vectors produced by pass 3 Test12= 1.60D-12 3.33D-08 XBig12= 4.43D-05 2.67D-03. 3 vectors produced by pass 4 Test12= 1.60D-12 3.33D-08 XBig12= 2.48D-07 2.70D-04. 3 vectors produced by pass 5 Test12= 1.60D-12 3.33D-08 XBig12= 1.03D-09 9.24D-06. 3 vectors produced by pass 6 Test12= 1.60D-12 3.33D-08 XBig12= 2.23D-12 3.04D-07. InvSVY: IOpt=1 It= 1 EMax= 1.18D-16 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 127.2887 Anisotropy = 74.2102 XX= 106.5825 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= 156.6345 ZY= 36.4346 XZ= 0.0000 YZ= 31.9665 ZZ= 118.6489 Eigenvalues: 98.5214 106.5825 176.7621 2 O Isotropic = 212.0926 Anisotropy = 90.7419 XX= 272.5872 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= 181.6064 ZY= -49.6357 XZ= -0.0000 YZ= -91.2828 ZZ= 182.0842 Eigenvalues: 111.3856 252.3050 272.5872 3 C Isotropic = 14.1648 Anisotropy = 142.1170 XX= 108.9094 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -60.6016 ZY= 17.3215 XZ= 0.0000 YZ= 22.7523 ZZ= -5.8135 Eigenvalues: -67.1474 0.7323 108.9094 4 C Isotropic = 71.0271 Anisotropy = 154.8475 XX= 174.2588 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 15.1259 ZY= -46.9419 XZ= -0.0000 YZ= -27.7743 ZZ= 23.6967 Eigenvalues: -18.1918 57.0144 174.2588 5 C Isotropic = 42.3091 Anisotropy = 168.5280 XX= 154.6611 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= 31.4127 ZY= 8.2759 XZ= -0.0000 YZ= 11.0698 ZZ= -59.1465 Eigenvalues: -60.1681 32.4344 154.6611 6 C Isotropic = 49.0345 Anisotropy = 186.3179 XX= 173.2464 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= -30.9071 ZY= 19.3199 XZ= 0.0000 YZ= 16.7296 ZZ= 4.7641 Eigenvalues: -38.4289 12.2859 173.2464 7 C Isotropic = 52.1171 Anisotropy = 180.1918 XX= 172.2449 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= -13.1981 ZY= -45.4623 XZ= 0.0000 YZ= -45.4543 ZZ= -2.6956 Eigenvalues: -53.7074 37.8137 172.2449 8 C Isotropic = 60.3510 Anisotropy = 147.7120 XX= 158.8256 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 51.0582 ZY= 7.6826 XZ= -0.0000 YZ= 6.4289 ZZ= -28.8309 Eigenvalues: -29.4493 51.6766 158.8256 9 H Isotropic = 24.7538 Anisotropy = 6.6747 XX= 21.0772 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 29.1094 ZY= 0.8676 XZ= -0.0000 YZ= 0.5228 ZZ= 24.0747 Eigenvalues: 21.0772 23.9805 29.2036 10 H Isotropic = 23.8222 Anisotropy = 8.1663 XX= 19.4956 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 27.0504 ZY= -3.7465 XZ= -0.0000 YZ= -2.4601 ZZ= 24.9206 Eigenvalues: 19.4956 22.7045 29.2664 11 C Isotropic = 33.9439 Anisotropy = 168.0447 XX= 145.9737 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 11.6753 ZY= 41.3999 XZ= -0.0000 YZ= 26.1833 ZZ= -55.8172 Eigenvalues: -69.8274 25.6855 145.9737 12 C Isotropic = 55.9625 Anisotropy = 120.3566 XX= 136.2002 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 58.4713 ZY= 39.5503 XZ= -0.0000 YZ= 29.7892 ZZ= -26.7841 Eigenvalues: -39.1029 70.7900 136.2002 13 C Isotropic = -6.3062 Anisotropy = 158.6928 XX= 99.4890 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= -89.6296 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= -28.7781 Eigenvalues: -89.6296 -28.7781 99.4890 14 C Isotropic = 55.9625 Anisotropy = 120.3566 XX= 136.2002 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 58.4713 ZY= -39.5503 XZ= -0.0000 YZ= -29.7892 ZZ= -26.7841 Eigenvalues: -39.1029 70.7900 136.2002 15 C Isotropic = 33.9439 Anisotropy = 168.0447 XX= 145.9737 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= 11.6753 ZY= -41.3999 XZ= -0.0000 YZ= -26.1833 ZZ= -55.8172 Eigenvalues: -69.8274 25.6855 145.9737 16 C Isotropic = 49.0345 Anisotropy = 186.3179 XX= 173.2464 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= -30.9071 ZY= -19.3199 XZ= 0.0000 YZ= -16.7296 ZZ= 4.7641 Eigenvalues: -38.4289 12.2859 173.2464 17 C Isotropic = 42.3091 Anisotropy = 168.5280 XX= 154.6611 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 31.4127 ZY= -8.2759 XZ= -0.0000 YZ= -11.0698 ZZ= -59.1465 Eigenvalues: -60.1681 32.4344 154.6611 18 C Isotropic = 71.0271 Anisotropy = 154.8475 XX= 174.2588 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 15.1259 ZY= 46.9419 XZ= -0.0000 YZ= 27.7743 ZZ= 23.6967 Eigenvalues: -18.1918 57.0144 174.2588 19 C Isotropic = 14.1648 Anisotropy = 142.1170 XX= 108.9094 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= -60.6016 ZY= -17.3215 XZ= -0.0000 YZ= -22.7523 ZZ= -5.8135 Eigenvalues: -67.1474 0.7323 108.9094 20 C Isotropic = 60.3510 Anisotropy = 147.7120 XX= 158.8256 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 51.0582 ZY= -7.6826 XZ= -0.0000 YZ= -6.4289 ZZ= -28.8309 Eigenvalues: -29.4493 51.6766 158.8256 21 C Isotropic = 52.1171 Anisotropy = 180.1918 XX= 172.2449 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -13.1981 ZY= 45.4623 XZ= 0.0000 YZ= 45.4543 ZZ= -2.6956 Eigenvalues: -53.7074 37.8137 172.2449 22 H Isotropic = 23.8222 Anisotropy = 8.1663 XX= 19.4956 YX= 0.0000 ZX= 0.0000 XY= -0.0000 YY= 27.0504 ZY= 3.7465 XZ= 0.0000 YZ= 2.4601 ZZ= 24.9206 Eigenvalues: 19.4956 22.7045 29.2664 23 H Isotropic = 24.7538 Anisotropy = 6.6747 XX= 21.0772 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 29.1094 ZY= -0.8676 XZ= -0.0000 YZ= -0.5228 ZZ= 24.0747 Eigenvalues: 21.0772 23.9805 29.2036 24 O Isotropic = 212.0926 Anisotropy = 90.7419 XX= 272.5872 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 181.6064 ZY= 49.6357 XZ= -0.0000 YZ= 91.2828 ZZ= 182.0842 Eigenvalues: 111.3856 252.3050 272.5872 25 C Isotropic = 127.2887 Anisotropy = 74.2102 XX= 106.5825 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= 156.6345 ZY= -36.4346 XZ= -0.0000 YZ= -31.9665 ZZ= 118.6489 Eigenvalues: 98.5214 106.5825 176.7621 26 H Isotropic = 27.9114 Anisotropy = 7.9218 XX= 23.6711 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 33.1169 ZY= 1.7928 XZ= -0.0000 YZ= -0.4174 ZZ= 26.9463 Eigenvalues: 23.6711 26.8706 33.1926 27 H Isotropic = 28.2159 Anisotropy = 7.9111 XX= 27.0996 YX= -2.8978 ZX= 1.8429 XY= -3.1899 YY= 29.4963 ZY= -3.4308 XZ= 2.5351 YZ= -1.3908 ZZ= 28.0519 Eigenvalues: 24.8985 26.2594 33.4900 28 H Isotropic = 28.2159 Anisotropy = 7.9111 XX= 27.0996 YX= 2.8978 ZX= -1.8429 XY= 3.1899 YY= 29.4963 ZY= -3.4308 XZ= -2.5351 YZ= -1.3908 ZZ= 28.0519 Eigenvalues: 24.8985 26.2594 33.4900 29 H Isotropic = 25.0390 Anisotropy = 7.8223 XX= 21.0462 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 26.7698 ZY= 3.5737 XZ= 0.0000 YZ= 2.8413 ZZ= 27.3008 Eigenvalues: 21.0462 23.8168 30.2538 30 H Isotropic = 24.3044 Anisotropy = 7.3987 XX= 20.7615 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 29.2356 ZY= -0.4468 XZ= 0.0000 YZ= 0.2687 ZZ= 22.9161 Eigenvalues: 20.7615 22.9149 29.2369 31 H Isotropic = 23.7859 Anisotropy = 8.1054 XX= 20.7104 YX= 0.0000 ZX= -0.0000 XY= 0.0000 YY= 29.1282 ZY= -0.9390 XZ= 0.0000 YZ= -0.4318 ZZ= 21.5189 Eigenvalues: 20.7104 21.4577 29.1895 32 H Isotropic = 24.8985 Anisotropy = 9.6804 XX= 21.8740 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 31.3054 ZY= -1.2831 XZ= -0.0000 YZ= -0.0732 ZZ= 21.5162 Eigenvalues: 21.4695 21.8740 31.3521 33 O Isotropic = -189.6485 Anisotropy = 909.0308 XX= 416.3720 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= -296.8600 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= -688.4576 Eigenvalues: -688.4576 -296.8600 416.3720 34 H Isotropic = 24.8985 Anisotropy = 9.6804 XX= 21.8740 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= 31.3054 ZY= 1.2831 XZ= -0.0000 YZ= 0.0732 ZZ= 21.5162 Eigenvalues: 21.4695 21.8740 31.3521 35 H Isotropic = 23.7859 Anisotropy = 8.1054 XX= 20.7104 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= 29.1282 ZY= 0.9390 XZ= 0.0000 YZ= 0.4318 ZZ= 21.5189 Eigenvalues: 20.7104 21.4577 29.1895 36 H Isotropic = 24.3044 Anisotropy = 7.3987 XX= 20.7615 YX= -0.0000 ZX= -0.0000 XY= -0.0000 YY= 29.2356 ZY= 0.4468 XZ= 0.0000 YZ= -0.2687 ZZ= 22.9161 Eigenvalues: 20.7615 22.9149 29.2369 37 H Isotropic = 25.0390 Anisotropy = 7.8223 XX= 21.0462 YX= -0.0000 ZX= 0.0000 XY= 0.0000 YY= 26.7698 ZY= -3.5737 XZ= -0.0000 YZ= -2.8413 ZZ= 27.3008 Eigenvalues: 21.0462 23.8168 30.2538 38 H Isotropic = 27.9114 Anisotropy = 7.9218 XX= 23.6711 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 33.1169 ZY= -1.7928 XZ= -0.0000 YZ= 0.4174 ZZ= 26.9463 Eigenvalues: 23.6711 26.8706 33.1926 39 H Isotropic = 28.2159 Anisotropy = 7.9111 XX= 27.0996 YX= -2.8978 ZX= -1.8429 XY= -3.1899 YY= 29.4963 ZY= 3.4308 XZ= -2.5351 YZ= 1.3908 ZZ= 28.0519 Eigenvalues: 24.8985 26.2594 33.4900 40 H Isotropic = 28.2159 Anisotropy = 7.9111 XX= 27.0996 YX= 2.8978 ZX= 1.8429 XY= 3.1899 YY= 29.4963 ZY= 3.4308 XZ= 2.5351 YZ= 1.3908 ZZ= 28.0519 Eigenvalues: 24.8985 26.2594 33.4900 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A2) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16973 -19.16973 -19.08379 -10.24764 -10.24764 Alpha occ. eigenvalues -- -10.24094 -10.23503 -10.23503 -10.18713 -10.18713 Alpha occ. eigenvalues -- -10.18661 -10.18661 -10.18587 -10.18587 -10.18531 Alpha occ. eigenvalues -- -10.18531 -10.18283 -10.18283 -10.18042 -10.18042 Alpha occ. eigenvalues -- -10.16730 -10.16728 -1.08404 -1.08404 -1.01648 Alpha occ. eigenvalues -- -0.87294 -0.87293 -0.80753 -0.80284 -0.76978 Alpha occ. eigenvalues -- -0.76728 -0.75836 -0.74919 -0.71926 -0.70793 Alpha occ. eigenvalues -- -0.65608 -0.62821 -0.62786 -0.61913 -0.59346 Alpha occ. eigenvalues -- -0.56444 -0.55066 -0.54682 -0.52674 -0.51249 Alpha occ. eigenvalues -- -0.49650 -0.48892 -0.48859 -0.48471 -0.48471 Alpha occ. eigenvalues -- -0.46388 -0.46222 -0.44737 -0.43882 -0.43707 Alpha occ. eigenvalues -- -0.43485 -0.42621 -0.41971 -0.40159 -0.39822 Alpha occ. eigenvalues -- -0.39745 -0.39637 -0.38902 -0.37682 -0.36953 Alpha occ. eigenvalues -- -0.36300 -0.36084 -0.35179 -0.34695 -0.34125 Alpha occ. eigenvalues -- -0.34124 -0.28984 -0.28321 -0.26980 -0.26968 Alpha occ. eigenvalues -- -0.24272 -0.22451 -0.21740 Alpha virt. eigenvalues -- -0.08625 -0.03830 -0.02480 -0.02401 -0.00333 Alpha virt. eigenvalues -- -0.00272 0.00597 0.01052 0.01773 0.01830 Alpha virt. eigenvalues -- 0.02037 0.02512 0.03199 0.03608 0.03804 Alpha virt. eigenvalues -- 0.04128 0.04275 0.04589 0.05149 0.05504 Alpha virt. eigenvalues -- 0.05559 0.05640 0.07292 0.07350 0.07441 Alpha virt. eigenvalues -- 0.07462 0.07811 0.08312 0.08625 0.09040 Alpha virt. eigenvalues -- 0.09611 0.10002 0.10229 0.10265 0.11452 Alpha virt. eigenvalues -- 0.11672 0.12034 0.12072 0.12555 0.12856 Alpha virt. eigenvalues -- 0.13080 0.13222 0.14010 0.14096 0.14369 Alpha virt. eigenvalues -- 0.14382 0.14501 0.14963 0.15393 0.15488 Alpha virt. eigenvalues -- 0.15667 0.15730 0.15846 0.16476 0.16943 Alpha virt. eigenvalues -- 0.17047 0.17437 0.17468 0.17910 0.18435 Alpha virt. eigenvalues -- 0.18672 0.19100 0.19395 0.19574 0.19907 Alpha virt. eigenvalues -- 0.20006 0.20126 0.20529 0.20741 0.20963 Alpha virt. eigenvalues -- 0.21466 0.21479 0.21541 0.21702 0.22367 Alpha virt. eigenvalues -- 0.22407 0.22809 0.23038 0.23290 0.23317 Alpha virt. eigenvalues -- 0.23653 0.23763 0.24751 0.24928 0.25549 Alpha virt. eigenvalues -- 0.25839 0.26327 0.26626 0.26872 0.26965 Alpha virt. eigenvalues -- 0.27670 0.27978 0.28993 0.29052 0.29166 Alpha virt. eigenvalues -- 0.29241 0.29443 0.30107 0.30569 0.31012 Alpha virt. eigenvalues -- 0.31715 0.32097 0.32583 0.32788 0.32987 Alpha virt. eigenvalues -- 0.33355 0.33837 0.33932 0.34760 0.35118 Alpha virt. eigenvalues -- 0.35501 0.36355 0.36825 0.37518 0.37965 Alpha virt. eigenvalues -- 0.38257 0.39263 0.40399 0.41594 0.41682 Alpha virt. eigenvalues -- 0.41804 0.42357 0.42436 0.44418 0.45087 Alpha virt. eigenvalues -- 0.45371 0.46673 0.47362 0.48007 0.48204 Alpha virt. eigenvalues -- 0.48234 0.49060 0.49671 0.50138 0.50636 Alpha virt. eigenvalues -- 0.50813 0.50862 0.51149 0.51553 0.51957 Alpha virt. eigenvalues -- 0.51961 0.52477 0.52824 0.53124 0.53749 Alpha virt. eigenvalues -- 0.54515 0.54597 0.55130 0.55291 0.56056 Alpha virt. eigenvalues -- 0.56209 0.56331 0.56447 0.56673 0.57504 Alpha virt. eigenvalues -- 0.57769 0.57810 0.58268 0.59605 0.59978 Alpha virt. eigenvalues -- 0.60297 0.60307 0.60569 0.61057 0.61869 Alpha virt. eigenvalues -- 0.61890 0.62453 0.63023 0.63686 0.63879 Alpha virt. eigenvalues -- 0.63893 0.63950 0.66069 0.66183 0.66347 Alpha virt. eigenvalues -- 0.66506 0.67291 0.67762 0.67880 0.68217 Alpha virt. eigenvalues -- 0.68597 0.68631 0.69326 0.69533 0.69598 Alpha virt. eigenvalues -- 0.70810 0.70999 0.72012 0.72244 0.72713 Alpha virt. eigenvalues -- 0.73505 0.73820 0.74114 0.74579 0.74695 Alpha virt. eigenvalues -- 0.75885 0.76315 0.76591 0.76718 0.76841 Alpha virt. eigenvalues -- 0.77817 0.77964 0.78862 0.78940 0.80114 Alpha virt. eigenvalues -- 0.80954 0.81083 0.81747 0.82045 0.82353 Alpha virt. eigenvalues -- 0.83226 0.83314 0.83817 0.84231 0.84956 Alpha virt. eigenvalues -- 0.84976 0.85229 0.85561 0.85813 0.86650 Alpha virt. eigenvalues -- 0.86948 0.87581 0.88934 0.88951 0.89142 Alpha virt. eigenvalues -- 0.89731 0.91116 0.91146 0.92290 0.92468 Alpha virt. eigenvalues -- 0.92977 0.93415 0.95647 0.96251 0.96533 Alpha virt. eigenvalues -- 0.98573 0.98958 1.00156 1.00399 1.00933 Alpha virt. eigenvalues -- 1.03336 1.03652 1.04117 1.05207 1.05514 Alpha virt. eigenvalues -- 1.06531 1.07498 1.08140 1.09507 1.09527 Alpha virt. eigenvalues -- 1.10115 1.10802 1.11796 1.14256 1.14705 Alpha virt. eigenvalues -- 1.15537 1.15793 1.15912 1.15997 1.16739 Alpha virt. eigenvalues -- 1.16902 1.17524 1.18019 1.18155 1.19450 Alpha virt. eigenvalues -- 1.20028 1.20878 1.21200 1.21333 1.22506 Alpha virt. eigenvalues -- 1.23019 1.23375 1.23584 1.25175 1.25559 Alpha virt. eigenvalues -- 1.25685 1.26660 1.29632 1.29843 1.31840 Alpha virt. eigenvalues -- 1.32296 1.32536 1.32810 1.33234 1.33966 Alpha virt. eigenvalues -- 1.34509 1.34751 1.36293 1.37169 1.37383 Alpha virt. eigenvalues -- 1.38455 1.38541 1.39237 1.39316 1.39814 Alpha virt. eigenvalues -- 1.41128 1.41137 1.42757 1.42892 1.43012 Alpha virt. eigenvalues -- 1.44118 1.46502 1.48098 1.50117 1.51616 Alpha virt. eigenvalues -- 1.52071 1.52140 1.52200 1.54412 1.58593 Alpha virt. eigenvalues -- 1.59556 1.59776 1.61200 1.63851 1.63912 Alpha virt. eigenvalues -- 1.63988 1.64168 1.65113 1.65597 1.66832 Alpha virt. eigenvalues -- 1.69190 1.69669 1.70586 1.70744 1.70819 Alpha virt. eigenvalues -- 1.72299 1.72574 1.75205 1.76417 1.76434 Alpha virt. eigenvalues -- 1.77416 1.77472 1.77488 1.78898 1.80204 Alpha virt. eigenvalues -- 1.82528 1.83571 1.83619 1.84407 1.84481 Alpha virt. eigenvalues -- 1.86029 1.86485 1.87196 1.88383 1.91108 Alpha virt. eigenvalues -- 1.92734 1.94351 1.95091 1.96072 1.96787 Alpha virt. eigenvalues -- 1.96925 1.97015 2.00982 2.02205 2.02895 Alpha virt. eigenvalues -- 2.10181 2.13798 2.13968 2.15527 2.15604 Alpha virt. eigenvalues -- 2.18621 2.18937 2.19080 2.21390 2.21766 Alpha virt. eigenvalues -- 2.22525 2.23799 2.23936 2.26930 2.27075 Alpha virt. eigenvalues -- 2.28238 2.28610 2.31761 2.32062 2.35344 Alpha virt. eigenvalues -- 2.35574 2.37855 2.38286 2.38290 2.38516 Alpha virt. eigenvalues -- 2.42187 2.44642 2.46823 2.48847 2.51185 Alpha virt. eigenvalues -- 2.52781 2.55503 2.59019 2.59100 2.60956 Alpha virt. eigenvalues -- 2.61773 2.61911 2.63138 2.63234 2.64337 Alpha virt. eigenvalues -- 2.64606 2.65455 2.66032 2.69248 2.72132 Alpha virt. eigenvalues -- 2.72893 2.74123 2.74302 2.74544 2.75874 Alpha virt. eigenvalues -- 2.76676 2.76810 2.77194 2.79426 2.79682 Alpha virt. eigenvalues -- 2.80413 2.80544 2.82692 2.82802 2.83066 Alpha virt. eigenvalues -- 2.84053 2.84220 2.86575 2.86659 2.88103 Alpha virt. eigenvalues -- 2.88252 2.90016 2.90977 2.94228 2.94565 Alpha virt. eigenvalues -- 2.96155 2.96300 2.96969 2.98257 3.00445 Alpha virt. eigenvalues -- 3.03723 3.03946 3.05661 3.07985 3.08521 Alpha virt. eigenvalues -- 3.08523 3.10244 3.10485 3.11036 3.11274 Alpha virt. eigenvalues -- 3.11378 3.11687 3.12654 3.13429 3.15759 Alpha virt. eigenvalues -- 3.16424 3.16785 3.18368 3.19147 3.21693 Alpha virt. eigenvalues -- 3.22379 3.23673 3.24714 3.25803 3.25873 Alpha virt. eigenvalues -- 3.27348 3.28322 3.28597 3.31202 3.31202 Alpha virt. eigenvalues -- 3.31356 3.31535 3.31749 3.32051 3.32994 Alpha virt. eigenvalues -- 3.33490 3.34964 3.35005 3.36139 3.36151 Alpha virt. eigenvalues -- 3.36417 3.38058 3.38219 3.39498 3.39728 Alpha virt. eigenvalues -- 3.42574 3.43440 3.43807 3.45409 3.46657 Alpha virt. eigenvalues -- 3.46777 3.47627 3.48313 3.49984 3.50861 Alpha virt. eigenvalues -- 3.51020 3.51398 3.52870 3.53010 3.53730 Alpha virt. eigenvalues -- 3.56312 3.56426 3.58083 3.58446 3.59246 Alpha virt. eigenvalues -- 3.59733 3.59768 3.60234 3.60405 3.61024 Alpha virt. eigenvalues -- 3.61908 3.62320 3.63602 3.63668 3.64181 Alpha virt. eigenvalues -- 3.64785 3.65445 3.68325 3.68354 3.69912 Alpha virt. eigenvalues -- 3.69945 3.70384 3.70554 3.72127 3.74677 Alpha virt. eigenvalues -- 3.74721 3.75078 3.77382 3.77869 3.78770 Alpha virt. eigenvalues -- 3.80425 3.80743 3.81374 3.81952 3.84011 Alpha virt. eigenvalues -- 3.85187 3.87039 3.87547 3.87565 3.91333 Alpha virt. eigenvalues -- 3.91396 3.93667 3.93989 3.95183 3.95398 Alpha virt. eigenvalues -- 3.96209 3.98467 4.00321 4.00785 4.02660 Alpha virt. eigenvalues -- 4.06200 4.09500 4.13097 4.13438 4.14371 Alpha virt. eigenvalues -- 4.14974 4.15145 4.16028 4.16028 4.17908 Alpha virt. eigenvalues -- 4.21356 4.23189 4.24698 4.27516 4.28619 Alpha virt. eigenvalues -- 4.32388 4.48024 4.48246 4.55199 4.56110 Alpha virt. eigenvalues -- 4.57531 4.66170 4.68574 4.76373 4.80820 Alpha virt. eigenvalues -- 4.81544 4.84001 5.02526 5.02609 5.08034 Alpha virt. eigenvalues -- 5.09503 5.20320 5.26502 5.26801 5.45713 Alpha virt. eigenvalues -- 5.49677 5.50026 5.89861 5.89873 6.08910 Alpha virt. eigenvalues -- 6.83822 6.92464 6.97264 6.97281 7.02692 Alpha virt. eigenvalues -- 7.02694 7.07142 7.07198 7.07945 7.28368 Alpha virt. eigenvalues -- 7.35652 7.44124 7.44306 7.50916 7.50972 Alpha virt. eigenvalues -- 23.70813 23.72660 23.86384 23.94177 23.99208 Alpha virt. eigenvalues -- 23.99719 24.00033 24.02665 24.04227 24.06718 Alpha virt. eigenvalues -- 24.06774 24.08990 24.09199 24.14733 24.14966 Alpha virt. eigenvalues -- 24.18503 24.18905 24.23766 24.27400 50.03894 Alpha virt. eigenvalues -- 50.03909 50.07564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863383 0.210549 -0.054278 -0.199760 -0.049647 -0.013638 2 O 0.210549 8.417276 0.432123 0.177443 0.020413 -0.037942 3 C -0.054278 0.432123 6.104495 0.214720 -0.208739 -0.550398 4 C -0.199760 0.177443 0.214720 6.315855 0.499417 -0.188360 5 C -0.049647 0.020413 -0.208739 0.499417 6.424783 0.881876 6 C -0.013638 -0.037942 -0.550398 -0.188360 0.881876 5.476888 7 C 0.032429 -0.068841 -0.079960 -0.252115 -0.599494 -0.034150 8 C 0.140693 -0.593707 0.223317 -1.138424 -0.197765 0.223511 9 H -0.001210 0.006250 -0.045573 0.027111 -0.000389 0.019202 10 H -0.000001 -0.000656 0.002340 0.001714 0.001663 -0.047710 11 C 0.002399 0.005899 -0.059897 0.240053 -0.777177 -0.115262 12 C -0.001214 -0.001878 -0.041515 0.033296 -0.177186 -0.257331 13 C -0.000238 0.000043 -0.034916 -0.011954 -0.237515 -0.262143 14 C -0.000039 -0.000045 0.003873 -0.028787 0.134871 0.176471 15 C 0.000003 0.000001 0.000474 0.000064 0.010149 0.041465 16 C 0.000000 -0.000000 0.000240 -0.000389 0.004939 0.018530 17 C 0.000000 -0.000000 0.000027 -0.000046 0.000665 0.004939 18 C -0.000000 0.000000 -0.000003 -0.000008 -0.000046 -0.000389 19 C 0.000000 -0.000000 0.000003 -0.000003 0.000027 0.000240 20 C -0.000000 -0.000000 -0.000023 0.000025 -0.000321 -0.001241 21 C -0.000000 -0.000000 -0.000051 0.000032 -0.000942 -0.002351 22 H -0.000000 -0.000000 -0.000001 0.000000 0.000008 -0.000064 23 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 24 O -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 27 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H 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 -0.000006 31 H -0.000000 0.000000 -0.000003 0.000000 -0.000213 -0.000827 32 H 0.000000 0.000000 -0.000075 0.000014 -0.001369 -0.004922 33 O -0.000000 0.000000 0.001239 -0.003008 0.040416 0.050145 34 H 0.000016 -0.000003 0.003068 -0.000585 -0.001731 -0.012708 35 H 0.000039 -0.000009 0.004267 0.012841 0.003697 -0.089589 36 H 0.000523 -0.000393 -0.002502 -0.024515 0.391906 -0.048483 37 H -0.001968 -0.008320 -0.121947 0.420317 0.021516 0.033299 38 H 0.406833 -0.052809 0.024231 -0.013549 -0.002603 -0.000239 39 H 0.413213 -0.031298 -0.041976 0.024561 0.011185 0.001000 40 H 0.413213 -0.031298 -0.041976 0.024561 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0.177443 25 C -0.000238 -0.001214 0.002399 -0.013638 -0.049647 -0.199760 26 H 0.000000 -0.000008 0.000053 -0.000239 -0.002603 -0.013549 27 H -0.000003 0.000039 -0.000587 0.001000 0.011185 0.024561 28 H -0.000003 0.000039 -0.000587 0.001000 0.011185 0.024561 29 H -0.000004 0.000319 0.000300 0.033299 0.021516 0.420317 30 H 0.002185 -0.000776 0.006612 -0.048483 0.391906 -0.024515 31 H 0.019371 -0.022993 0.382532 -0.089589 0.003697 0.012841 32 H -0.009893 0.339068 -0.066292 -0.012708 -0.001731 -0.000585 33 O -0.038174 0.086835 -0.064138 0.050145 0.040416 -0.003008 34 H -0.009893 0.013653 0.005583 -0.004922 -0.001369 0.000014 35 H 0.019371 -0.008787 0.001255 -0.000827 -0.000213 0.000000 36 H 0.002185 -0.000545 -0.000013 -0.000006 -0.000000 -0.000000 37 H -0.000004 0.000022 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 39 H -0.000003 0.000001 -0.000000 0.000000 -0.000000 -0.000000 40 H -0.000003 0.000001 -0.000000 0.000000 -0.000000 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-0.047710 0.019202 -0.037942 17 C -0.208739 -0.197765 -0.599494 0.001663 -0.000389 0.020413 18 C 0.214720 -1.138424 -0.252115 0.001714 0.027111 0.177443 19 C 6.104495 0.223317 -0.079960 0.002340 -0.045573 0.432123 20 C 0.223317 7.423267 0.015195 -0.051329 0.389902 -0.593707 21 C -0.079960 0.015195 6.599540 0.408790 -0.050547 -0.068841 22 H 0.002340 -0.051329 0.408790 0.597934 -0.007005 -0.000656 23 H -0.045573 0.389902 -0.050547 -0.007005 0.566445 0.006250 24 O 0.432123 -0.593707 -0.068841 -0.000656 0.006250 8.417276 25 C -0.054278 0.140693 0.032429 -0.000001 -0.001210 0.210549 26 H 0.024231 0.006571 0.001481 -0.000000 -0.000061 -0.052809 27 H -0.041976 0.002560 -0.004136 -0.000002 0.000100 -0.031298 28 H -0.041976 0.002560 -0.004136 -0.000002 0.000100 -0.031298 29 H -0.121947 0.000014 -0.004786 0.000121 -0.000385 -0.008320 30 H -0.002502 -0.009902 0.017194 -0.000544 0.000100 -0.000393 31 H 0.004267 -0.000399 0.005809 -0.000293 0.000023 -0.000009 32 H 0.003068 0.007128 0.019699 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-0.000827 -0.000006 17 C 0.003697 -0.001731 0.040416 -0.001369 -0.000213 -0.000000 18 C 0.012841 -0.000585 -0.003008 0.000014 0.000000 -0.000000 19 C 0.004267 0.003068 0.001239 -0.000075 -0.000003 -0.000000 20 C -0.000399 0.007128 0.000916 -0.000640 -0.000023 0.000000 21 C 0.005809 0.019699 -0.004415 0.000413 -0.000053 0.000000 22 H -0.000293 0.002089 0.000070 -0.000076 -0.000000 0.000000 23 H 0.000023 0.000050 -0.000000 0.000000 0.000000 -0.000000 24 O -0.000009 -0.000003 0.000000 0.000000 0.000000 0.000000 25 C 0.000039 0.000016 -0.000000 0.000000 -0.000000 -0.000000 26 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 28 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 29 H -0.000046 -0.000000 0.000002 -0.000000 -0.000000 0.000000 30 H 0.007134 0.000082 -0.000267 0.000000 0.000000 -0.000000 31 H 0.541210 0.009307 0.010369 -0.000037 -0.000014 0.000000 32 H 0.009307 0.621206 0.004350 0.003078 -0.000037 0.000000 33 O 0.010369 0.004350 8.312178 0.004350 0.010369 -0.000267 34 H -0.000037 0.003078 0.004350 0.621206 0.009307 0.000082 35 H -0.000014 -0.000037 0.010369 0.009307 0.541210 0.007134 36 H 0.000000 0.000000 -0.000267 0.000082 0.007134 0.576513 37 H -0.000000 -0.000000 0.000002 -0.000000 -0.000046 -0.006720 38 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000041 40 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000041 37 38 39 40 1 C -0.001968 0.406833 0.413213 0.413213 2 O -0.008320 -0.052809 -0.031298 -0.031298 3 C -0.121947 0.024231 -0.041976 -0.041976 4 C 0.420317 -0.013549 0.024561 0.024561 5 C 0.021516 -0.002603 0.011185 0.011185 6 C 0.033299 -0.000239 0.001000 0.001000 7 C -0.004786 0.001481 -0.004136 -0.004136 8 C 0.000014 0.006571 0.002560 0.002560 9 H -0.000385 -0.000061 0.000100 0.000100 10 H 0.000121 -0.000000 -0.000002 -0.000002 11 C 0.000300 0.000053 -0.000587 -0.000587 12 C 0.000319 -0.000008 0.000039 0.000039 13 C -0.000004 0.000000 -0.000003 -0.000003 14 C 0.000022 -0.000000 0.000001 0.000001 15 C -0.000001 0.000000 -0.000000 -0.000000 16 C 0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000000 -0.000000 -0.000000 18 C 0.000000 -0.000000 -0.000000 -0.000000 19 C 0.000000 -0.000000 0.000000 0.000000 20 C 0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 23 H -0.000000 -0.000000 0.000000 0.000000 24 O -0.000000 0.000000 -0.000000 -0.000000 25 C 0.000000 -0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 H -0.000000 0.000000 0.000000 0.000000 28 H -0.000000 0.000000 0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 -0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H -0.000000 0.000000 -0.000000 -0.000000 32 H -0.000000 0.000000 -0.000000 -0.000000 33 O 0.000002 0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 0.000000 35 H -0.000046 -0.000000 0.000000 0.000000 36 H -0.006720 -0.000002 0.000041 0.000041 37 H 0.582438 0.000247 -0.001325 -0.001325 38 H 0.000247 0.545519 -0.027503 -0.027503 39 H -0.001325 -0.027503 0.568120 -0.049550 40 H -0.001325 -0.027503 -0.049550 0.568120 Mulliken charges: 1 1 C -0.161298 2 O -0.442798 3 C 0.269413 4 C -0.130523 5 C -0.203580 6 C 0.739188 7 C -0.501796 8 C -0.286882 9 H 0.092162 10 H 0.085149 11 C -0.024555 12 C -0.011768 13 C 0.101629 14 C -0.011768 15 C -0.024555 16 C 0.739188 17 C -0.203580 18 C -0.130523 19 C 0.269413 20 C -0.286882 21 C -0.501796 22 H 0.085149 23 H 0.092162 24 O -0.442798 25 C -0.161298 26 H 0.139342 27 H 0.135560 28 H 0.135560 29 H 0.088233 30 H 0.092335 31 H 0.125433 32 H 0.069525 33 O -0.519029 34 H 0.069525 35 H 0.125433 36 H 0.092335 37 H 0.088233 38 H 0.139342 39 H 0.135560 40 H 0.135560 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.249164 2 O -0.442798 3 C 0.269413 4 C -0.042289 5 C -0.111245 6 C 0.739188 7 C -0.416648 8 C -0.194720 11 C 0.100877 12 C 0.057757 13 C 0.101629 14 C 0.057757 15 C 0.100877 16 C 0.739188 17 C -0.111245 18 C -0.042289 19 C 0.269413 20 C -0.194720 21 C -0.416648 24 O -0.442798 25 C 0.249164 33 O -0.519029 Electronic spatial extent (au): = 17437.0926 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5927 Tot= 1.5927 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.6703 YY= -57.6070 ZZ= -132.3589 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7916 YY= 51.2717 ZZ= -23.4802 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -26.1566 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5496 XZZ= 0.0000 YZZ= 0.0000 YYZ= 99.9380 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.9672 YYYY= -15224.7081 ZZZZ= -1168.7810 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -3893.3597 XXZZ= -234.0688 YYZZ= -3896.5394 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.477013626790D+03 E-N=-5.192175325830D+03 KE= 9.568357862752D+02 Symmetry A1 KE= 5.091129996900D+02 Symmetry A2 KE= 1.534643553048D+01 Symmetry B1 KE= 1.905294521084D+01 Symmetry B2 KE= 4.133234058439D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C19H18O3\ESSELMAN\15-May- 2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C19H18O3 double-aldol condensation product\\0,1\C\O,1,1.42209816\C,2,1.358999533,1,118.5335827\C,3,1.394 284401,2,124.7734058,1,0.,0\C,4,1.390366598,3,119.4009037,2,180.,0\C,5 ,1.3991121,4,122.1255146,3,0.,0\C,6,1.408419445,5,117.2720748,4,0.,0\C ,7,1.377739658,6,121.3593579,5,0.,0\H,8,1.082847748,7,121.1887357,6,18 0.,0\H,7,1.08289235,6,119.8917791,5,180.,0\C,6,1.454572664,5,119.06893 61,4,180.,0\C,11,1.343714297,6,128.3140122,5,180.,0\C,12,1.480342257,1 1,121.1632503,6,180.,0\C,13,1.480342257,12,115.7293299,11,180.,0\C,14, 1.343714297,13,121.1632503,12,180.,0\C,15,1.454572664,14,128.3140122,1 3,180.,0\C,16,1.3991121,15,119.0689361,14,180.,0\C,17,1.390366598,16,1 22.1255146,15,180.,0\C,18,1.394284401,17,119.4009037,16,0.,0\C,19,1.40 2160864,18,119.4999539,17,0.,0\C,20,1.377739658,19,120.3421951,18,0.,0 \H,21,1.08289235,20,118.7488631,19,180.,0\H,20,1.082847748,19,118.4690 692,18,180.,0\O,19,1.358999533,18,124.7734058,17,180.,0\C,24,1.4220981 6,19,118.5335827,18,0.,0\H,25,1.087601137,24,105.819673,19,180.,0\H,25 ,1.093798954,24,111.2610184,19,-61.24964616,0\H,25,1.093798954,24,111. 2610184,19,61.24964616,0\H,18,1.080739314,17,119.4217352,16,180.,0\H,1 7,1.084222553,16,118.9430562,21,180.,0\H,15,1.087281323,14,115.7174723 ,13,0.,0\H,14,1.084568659,13,117.2446943,12,0.,0\O,13,1.227533,12,122. 1353351,11,0.,0\H,12,1.084568659,11,121.5920553,6,0.,0\H,11,1.08728132 3,6,115.9685155,5,0.,0\H,5,1.084222553,4,118.9314292,3,180.,0\H,4,1.08 0739314,3,121.1773611,8,180.,0\H,1,1.087601137,2,105.819673,3,180.,0\H ,1,1.093798954,2,111.2610184,3,-61.24964616,0\H,1,1.093798954,2,111.26 10184,3,61.24964616,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-960.775 1126\RMSD=3.412e-09\Dipole=-0.5184683,0.,0.3519001\Quadrupole=0.070967 5,-20.662356,20.5913885,0.,25.8245362,0.\PG=C02V [C2(C1O1),SGV(C18H14O 2),X(H4)]\\@ The archive entry for this job was punched. TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 1 hours 1 minutes 4.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 10.4 seconds. File lengths (MBytes): RWF= 284 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 18:31:37 2026.