Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557179/Gau-12328.inp" -scrdir="/scratch/webmo-13362/557179/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12329. 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 21-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------------------------------------------- C8H122 E,4Z,6Z-octa-2,4,6-triene reactive conformer --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 3 D11 0 H 4 B14 5 A13 6 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.49731 B2 1.34561 B3 1.46747 B4 1.35381 B5 1.46476 B6 1.34454 B7 1.50034 B8 1.09919 B9 1.0955 B10 1.09894 B11 1.0886 B12 1.09191 B13 1.09075 B14 1.09217 B15 1.09199 B16 1.09022 B17 1.10056 B18 1.09352 B19 1.09682 A1 126.89012 A2 128.72748 A3 131.52075 A4 132.04723 A5 128.57192 A6 124.25755 A7 111.168 A8 111.66973 A9 111.47033 A10 119.20581 A11 114.09005 A12 114.97602 A13 115.18816 A14 116.82918 A15 117.10624 A16 111.15887 A17 111.68008 A18 110.79535 D1 -2.0351 D2 49.62035 D3 6.56746 D4 19.57965 D5 175.91881 D6 -118.85811 D7 1.82689 D8 122.76988 D9 -2.40361 D10 -164.86024 D11 -176.60995 D12 -171.55666 D13 -175.31687 D14 177.21446 D15 -100.38496 D16 18.94054 D17 140.635 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 1.497311 3 6 0 1.076205 0.000000 2.305058 4 6 0 2.497246 -0.040654 1.941128 5 6 0 3.219477 0.691551 1.060751 6 6 0 2.880906 1.862201 0.248059 7 6 0 1.873343 2.736467 0.416210 8 6 0 1.665965 3.958838 -0.428677 9 1 0 1.717517 4.874038 0.177921 10 1 0 2.418467 4.035260 -1.221154 11 1 0 0.673625 3.957841 -0.900831 12 1 0 1.165131 2.581010 1.228189 13 1 0 3.592729 2.069165 -0.553651 14 1 0 4.263677 0.392642 0.960545 15 1 0 3.066863 -0.780109 2.508200 16 1 0 0.887392 -0.079559 3.377657 17 1 0 -0.979801 -0.012711 1.975226 18 1 0 -0.185014 1.009552 -0.397253 19 1 0 0.961145 -0.329834 -0.403972 20 1 0 -0.792732 -0.650346 -0.389404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497311 0.000000 3 C 2.543916 1.345613 0.000000 4 C 3.163206 2.536704 1.467466 0.000000 5 C 3.459547 3.321725 2.572967 1.353812 0.000000 6 C 3.439323 3.650759 3.309983 2.575760 1.464759 7 C 3.342289 3.488043 3.419273 3.229092 2.531638 8 C 4.316434 4.707150 4.847011 4.722599 3.912410 9 H 5.170857 5.333563 5.356514 5.279307 4.530835 10 H 4.860404 5.433448 5.524415 5.159391 4.126632 11 H 4.114581 4.676469 5.109237 5.233574 4.582338 12 H 3.086680 2.844568 2.798065 3.025878 2.796145 13 H 4.182783 4.625537 4.334346 3.446062 2.154862 14 H 4.388138 4.315232 3.481646 2.066293 1.090752 15 H 4.037981 3.322065 2.147686 1.092166 2.069827 16 H 3.493188 2.080744 1.091993 2.157953 3.376579 17 H 2.204924 1.090218 2.082333 3.477327 4.355018 18 H 1.100562 2.154715 3.148389 3.710186 3.717184 19 H 1.093519 2.155798 2.731460 2.818284 2.879010 20 H 1.096818 2.147340 3.343053 4.077630 4.472299 6 7 8 9 10 6 C 0.000000 7 C 1.344545 0.000000 8 C 2.515937 1.500343 0.000000 9 H 3.229482 2.156449 1.099186 0.000000 10 H 2.663573 2.159858 1.095500 1.775469 0.000000 11 H 3.253267 2.160018 1.098941 1.758646 1.775691 12 H 2.102672 1.088596 2.212340 2.581893 3.112070 13 H 1.091909 2.083798 2.701648 3.452381 2.385368 14 H 2.139928 3.391683 4.625558 5.213284 4.629608 15 H 3.482043 4.262302 5.748511 6.262612 6.125053 16 H 4.187949 4.203840 5.603838 5.955295 6.358065 17 H 4.626387 4.257809 5.343409 5.863970 6.176661 18 H 3.247045 2.807274 3.482154 4.345653 4.075762 19 H 2.985907 3.302575 4.346272 5.290650 4.673930 20 H 4.496095 4.384914 5.224109 6.094426 5.740951 11 12 13 14 15 11 H 0.000000 12 H 2.582629 0.000000 13 H 3.494110 3.054533 0.000000 14 H 5.391089 3.802837 2.356627 0.000000 15 H 6.308507 4.068431 4.215428 2.280996 0.000000 16 H 5.886574 3.431614 5.233646 4.179079 2.448841 17 H 5.174051 3.447634 5.624718 5.356113 4.153125 18 H 3.111794 2.633331 3.926650 4.692019 4.713730 19 H 4.325933 3.343437 3.564103 3.645626 3.621815 20 H 4.862834 4.109927 5.162846 5.336427 4.827983 16 17 18 19 20 16 H 0.000000 17 H 2.336169 0.000000 18 H 4.072611 2.702844 0.000000 19 H 3.790619 3.086814 1.762861 0.000000 20 H 4.164056 2.456228 1.767667 1.782982 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -1.116529 -1.607111 0.918158 2 6 0 -1.775487 -1.107848 -0.330221 3 6 0 -1.832875 0.166266 -0.759189 4 6 0 -1.313824 1.376970 -0.112476 5 6 0 -0.100902 1.661825 0.417132 6 6 0 1.162904 0.921433 0.428673 7 6 0 1.556583 -0.077685 -0.380389 8 6 0 2.915075 -0.713099 -0.338230 9 1 0 3.444124 -0.582559 -1.292838 10 1 0 3.537552 -0.284791 0.454988 11 1 0 2.847149 -1.796884 -0.169508 12 1 0 0.870283 -0.447789 -1.140031 13 1 0 1.889680 1.291587 1.154653 14 1 0 -0.022887 2.642455 0.888321 15 1 0 -2.037226 2.194705 -0.083740 16 1 0 -2.425175 0.358050 -1.656322 17 1 0 -2.268066 -1.861600 -0.944874 18 1 0 -0.130625 -2.044516 0.699284 19 1 0 -0.954248 -0.801261 1.639306 20 1 0 -1.720234 -2.391904 1.390016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6608379 1.4134626 1.0814335 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.4233214032 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 144 RedAO= T EigKep= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) = -312.019278204 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0103 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18630 -10.18513 -10.18504 -10.18456 -10.18171 Alpha occ. eigenvalues -- -10.18135 -10.18083 -10.17300 -0.81115 -0.78209 Alpha occ. eigenvalues -- -0.74683 -0.69737 -0.66140 -0.59840 -0.54752 Alpha occ. eigenvalues -- -0.50097 -0.47745 -0.44942 -0.43670 -0.41186 Alpha occ. eigenvalues -- -0.40111 -0.40057 -0.38973 -0.36493 -0.35871 Alpha occ. eigenvalues -- -0.34196 -0.32699 -0.30363 -0.25333 -0.20346 Alpha virt. eigenvalues -- -0.02981 0.03686 0.09210 0.10618 0.11636 Alpha virt. eigenvalues -- 0.12082 0.14575 0.15009 0.16861 0.17678 Alpha virt. eigenvalues -- 0.18194 0.18867 0.19694 0.20746 0.21446 Alpha virt. eigenvalues -- 0.24034 0.26929 0.32671 0.36072 0.39909 Alpha virt. eigenvalues -- 0.40937 0.45722 0.47324 0.51496 0.53589 Alpha virt. eigenvalues -- 0.53992 0.56498 0.57002 0.57925 0.59784 Alpha virt. eigenvalues -- 0.62138 0.64373 0.65152 0.66248 0.67230 Alpha virt. eigenvalues -- 0.68780 0.70461 0.72483 0.73805 0.75457 Alpha virt. eigenvalues -- 0.77272 0.82267 0.84916 0.86286 0.86871 Alpha virt. eigenvalues -- 0.88112 0.88300 0.89347 0.89571 0.91394 Alpha virt. eigenvalues -- 0.92161 0.94867 0.95354 0.96665 0.99629 Alpha virt. eigenvalues -- 1.02462 1.03324 1.05111 1.11111 1.15140 Alpha virt. eigenvalues -- 1.19627 1.20193 1.31040 1.33708 1.36862 Alpha virt. eigenvalues -- 1.39910 1.44507 1.45204 1.52271 1.52936 Alpha virt. eigenvalues -- 1.60196 1.64294 1.67273 1.72384 1.79123 Alpha virt. eigenvalues -- 1.80868 1.86953 1.90095 1.91914 1.95548 Alpha virt. eigenvalues -- 1.97998 1.98535 2.02240 2.07621 2.10040 Alpha virt. eigenvalues -- 2.11217 2.13652 2.18912 2.25962 2.28648 Alpha virt. eigenvalues -- 2.30060 2.32627 2.34579 2.36932 2.41903 Alpha virt. eigenvalues -- 2.47372 2.49087 2.53442 2.58985 2.62060 Alpha virt. eigenvalues -- 2.70469 2.74517 2.84506 2.93999 2.97967 Alpha virt. eigenvalues -- 3.24088 4.10385 4.13125 4.16589 4.21961 Alpha virt. eigenvalues -- 4.31994 4.36530 4.45989 4.61439 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18630 -10.18513 -10.18504 -10.18456 -10.18171 1 1 C 1S 0.00008 0.01047 -0.00213 -0.00014 -0.00201 2 2S 0.00008 0.00031 -0.00011 -0.00005 -0.00012 3 2PX -0.00001 0.00017 -0.00001 -0.00010 0.00001 4 2PY -0.00002 -0.00013 -0.00002 -0.00015 -0.00002 5 2PZ 0.00008 0.00020 0.00000 0.00003 0.00004 6 3S -0.00066 0.00367 -0.00029 0.00016 -0.00134 7 3PX -0.00003 -0.00096 0.00002 0.00015 0.00028 8 3PY -0.00019 0.00125 -0.00032 0.00100 -0.00062 9 3PZ -0.00057 -0.00143 -0.00016 -0.00035 0.00037 10 4XX 0.00003 -0.00029 0.00000 -0.00004 0.00001 11 4YY 0.00001 -0.00020 -0.00001 -0.00002 0.00005 12 4ZZ 0.00005 -0.00047 0.00008 0.00001 0.00008 13 4XY -0.00001 0.00002 0.00001 -0.00005 0.00002 14 4XZ 0.00002 -0.00021 0.00006 0.00002 0.00006 15 4YZ -0.00000 0.00007 0.00000 0.00002 -0.00000 16 2 C 1S 0.00279 0.96906 -0.18087 -0.00171 -0.11737 17 2S 0.00012 0.04809 -0.00916 0.00006 -0.00640 18 2PX -0.00002 0.00011 -0.00002 0.00002 0.00002 19 2PY -0.00002 -0.00002 -0.00011 0.00001 -0.00038 20 2PZ -0.00004 0.00005 -0.00010 -0.00001 0.00004 21 3S 0.00020 -0.01464 0.00333 -0.00108 0.00739 22 3PX -0.00004 -0.00091 -0.00019 -0.00048 0.00065 23 3PY 0.00051 -0.00111 0.00125 -0.00048 0.00275 24 3PZ -0.00010 -0.00106 -0.00017 -0.00037 0.00073 25 4XX -0.00005 -0.00923 0.00163 0.00004 0.00096 26 4YY 0.00001 -0.00884 0.00172 0.00005 0.00078 27 4ZZ -0.00003 -0.00910 0.00168 0.00006 0.00088 28 4XY -0.00000 -0.00001 -0.00002 -0.00000 0.00003 29 4XZ -0.00001 0.00012 0.00003 -0.00003 -0.00007 30 4YZ -0.00003 -0.00014 -0.00004 -0.00001 0.00014 31 3 C 1S 0.01100 0.12325 0.02408 0.00038 0.98479 32 2S 0.00048 0.00557 0.00114 0.00001 0.04923 33 2PX -0.00008 -0.00001 -0.00011 0.00000 0.00011 34 2PY -0.00011 0.00032 -0.00027 -0.00003 0.00008 35 2PZ -0.00009 -0.00020 -0.00011 -0.00001 0.00017 36 3S -0.00010 0.00404 0.00210 0.00081 -0.01744 37 3PX -0.00006 0.00074 0.00135 0.00022 -0.00136 38 3PY 0.00057 -0.00156 0.00259 0.00003 -0.00006 39 3PZ 0.00001 0.00167 0.00070 0.00045 -0.00247 40 4XX -0.00014 -0.00134 -0.00033 -0.00001 -0.00931 41 4YY -0.00024 -0.00155 -0.00066 0.00001 -0.00880 42 4ZZ -0.00018 -0.00133 -0.00033 0.00001 -0.00924 43 4XY -0.00004 -0.00003 -0.00003 -0.00001 0.00004 44 4XZ -0.00001 -0.00001 -0.00001 0.00001 0.00010 45 4YZ -0.00001 -0.00003 -0.00018 -0.00000 -0.00006 46 4 C 1S 0.31175 0.16631 0.92655 0.00977 -0.04721 47 2S 0.01494 0.00822 0.04630 0.00050 -0.00254 48 2PX -0.00036 0.00006 0.00013 0.00001 0.00006 49 2PY -0.00009 0.00007 -0.00013 0.00000 0.00028 50 2PZ -0.00014 0.00001 -0.00001 0.00002 0.00012 51 3S 0.00068 -0.00331 -0.01662 -0.00003 0.00451 52 3PX 0.00205 -0.00070 -0.00195 0.00022 -0.00114 53 3PY -0.00025 0.00036 0.00176 0.00051 -0.00307 54 3PZ 0.00052 -0.00025 0.00020 0.00019 -0.00105 55 4XX -0.00315 -0.00159 -0.00839 -0.00008 0.00022 56 4YY -0.00314 -0.00157 -0.00859 -0.00011 0.00014 57 4ZZ -0.00317 -0.00158 -0.00870 -0.00008 0.00015 58 4XY -0.00005 0.00001 0.00015 0.00001 -0.00018 59 4XZ -0.00003 0.00005 0.00024 0.00002 -0.00019 60 4YZ -0.00002 0.00001 0.00016 0.00001 -0.00020 61 5 C 1S 0.94191 -0.05937 -0.30634 -0.01253 0.00439 62 2S 0.04667 -0.00305 -0.01581 -0.00074 0.00014 63 2PX 0.00016 0.00006 0.00033 -0.00006 0.00001 64 2PY -0.00009 0.00003 0.00016 0.00003 0.00007 65 2PZ 0.00003 0.00002 0.00021 0.00001 0.00008 66 3S -0.01329 0.00210 0.01034 0.00119 -0.00014 67 3PX -0.00028 -0.00064 -0.00137 0.00111 -0.00121 68 3PY 0.00139 -0.00054 -0.00234 -0.00040 0.00029 69 3PZ 0.00064 -0.00042 -0.00169 0.00024 -0.00059 70 4XX -0.00863 0.00050 0.00240 0.00008 0.00010 71 4YY -0.00894 0.00053 0.00271 0.00012 -0.00006 72 4ZZ -0.00901 0.00054 0.00273 0.00010 -0.00008 73 4XY -0.00002 0.00001 0.00002 -0.00003 -0.00003 74 4XZ 0.00016 -0.00002 -0.00015 -0.00001 0.00007 75 4YZ 0.00006 -0.00000 -0.00001 0.00003 0.00002 76 6 C 1S 0.02878 -0.00224 -0.01337 0.10763 0.00014 77 2S 0.00115 -0.00001 -0.00051 0.00484 0.00008 78 2PX 0.00029 -0.00002 -0.00004 -0.00016 0.00003 79 2PY -0.00013 -0.00000 0.00001 0.00029 0.00003 80 2PZ 0.00008 0.00001 0.00001 0.00025 0.00001 81 3S 0.00382 -0.00139 -0.00302 0.00350 -0.00068 82 3PX -0.00189 0.00008 0.00132 0.00207 -0.00068 83 3PY 0.00043 0.00065 0.00017 -0.00246 0.00105 84 3PZ -0.00054 0.00046 0.00066 -0.00132 0.00075 85 4XX -0.00065 0.00006 0.00029 -0.00121 -0.00002 86 4YY -0.00062 0.00005 0.00031 -0.00121 -0.00004 87 4ZZ -0.00042 0.00005 0.00018 -0.00123 -0.00003 88 4XY 0.00022 -0.00000 -0.00009 0.00003 0.00002 89 4XZ 0.00004 0.00000 -0.00001 -0.00001 -0.00001 90 4YZ -0.00003 -0.00004 0.00002 -0.00008 -0.00004 91 7 C 1S 0.00569 -0.00046 -0.01191 0.98599 0.00001 92 2S 0.00026 0.00005 -0.00060 0.04910 0.00002 93 2PX 0.00009 0.00002 -0.00001 0.00015 0.00004 94 2PY -0.00008 -0.00001 0.00003 -0.00008 -0.00005 95 2PZ 0.00004 -0.00007 0.00002 0.00010 -0.00006 96 3S -0.00115 -0.00013 0.00126 -0.01578 0.00026 97 3PX -0.00030 -0.00024 -0.00036 -0.00121 -0.00046 98 3PY 0.00028 0.00080 0.00020 -0.00074 0.00121 99 3PZ -0.00008 0.00093 0.00007 -0.00177 0.00110 100 4XX -0.00010 0.00002 0.00010 -0.00924 -0.00004 101 4YY -0.00002 0.00007 0.00009 -0.00916 0.00006 102 4ZZ 0.00001 0.00008 0.00009 -0.00923 0.00005 103 4XY 0.00002 0.00000 -0.00000 -0.00012 0.00001 104 4XZ 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 105 4YZ 0.00010 0.00003 -0.00003 0.00022 0.00006 106 8 C 1S -0.00001 -0.00008 -0.00040 0.03977 -0.00209 107 2S -0.00013 -0.00005 0.00001 0.00177 -0.00020 108 2PX -0.00001 -0.00003 0.00000 0.00021 -0.00001 109 2PY 0.00002 -0.00000 0.00001 -0.00012 -0.00000 110 2PZ -0.00001 0.00000 0.00001 -0.00004 -0.00000 111 3S 0.00091 0.00055 -0.00009 0.00356 0.00081 112 3PX -0.00042 -0.00019 0.00004 -0.00164 -0.00043 113 3PY 0.00016 -0.00000 -0.00010 0.00119 0.00002 114 3PZ 0.00011 -0.00025 -0.00007 0.00068 -0.00028 115 4XX 0.00001 0.00001 0.00001 -0.00082 0.00004 116 4YY -0.00002 -0.00003 0.00001 -0.00050 -0.00002 117 4ZZ -0.00005 -0.00000 0.00001 -0.00048 -0.00001 118 4XY -0.00003 0.00000 0.00001 0.00016 -0.00001 119 4XZ -0.00001 0.00002 0.00000 -0.00009 0.00003 120 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00002 121 9 H 1S -0.00002 -0.00004 -0.00000 -0.00017 -0.00003 122 2S 0.00002 -0.00010 -0.00000 0.00057 -0.00009 123 10 H 1S -0.00005 -0.00001 0.00003 -0.00015 -0.00001 124 2S -0.00001 0.00006 -0.00000 -0.00041 0.00013 125 11 H 1S -0.00004 0.00001 -0.00001 -0.00016 -0.00003 126 2S -0.00004 -0.00009 -0.00002 0.00035 -0.00003 127 12 H 1S -0.00006 -0.00017 -0.00000 -0.00033 -0.00014 128 2S 0.00018 0.00121 -0.00036 0.00168 0.00114 129 13 H 1S -0.00004 0.00000 0.00001 -0.00015 -0.00001 130 2S 0.00034 -0.00011 -0.00017 -0.00006 -0.00011 131 14 H 1S -0.00033 0.00004 0.00013 -0.00002 0.00002 132 2S 0.00164 0.00002 -0.00008 0.00008 0.00024 133 15 H 1S -0.00010 -0.00005 -0.00031 -0.00002 -0.00007 134 2S 0.00092 0.00021 0.00145 -0.00004 0.00035 135 16 H 1S -0.00001 -0.00005 -0.00009 0.00002 -0.00032 136 2S 0.00005 0.00066 0.00030 0.00014 0.00154 137 17 H 1S 0.00003 -0.00034 0.00007 -0.00002 0.00007 138 2S 0.00014 0.00177 -0.00001 -0.00020 0.00025 139 18 H 1S 0.00002 -0.00017 0.00003 -0.00024 0.00007 140 2S -0.00003 0.00052 -0.00013 0.00079 -0.00020 141 19 H 1S -0.00016 -0.00018 -0.00004 -0.00012 0.00005 142 2S 0.00104 -0.00014 0.00041 -0.00026 0.00017 143 20 H 1S 0.00004 -0.00012 0.00003 0.00009 0.00004 144 2S 0.00017 0.00022 -0.00008 0.00049 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -10.18135 -10.18083 -10.17300 -0.81115 -0.78209 1 1 C 1S -0.00003 -0.00015 0.99286 -0.04433 0.06542 2 2S -0.00003 -0.00006 0.05011 0.08214 -0.12328 3 2PX 0.00001 -0.00010 -0.00001 -0.00922 0.01811 4 2PY 0.00003 -0.00005 -0.00004 0.01524 -0.01551 5 2PZ -0.00002 0.00003 -0.00009 -0.02254 0.03135 6 3S 0.00034 0.00037 -0.01813 0.07230 -0.10447 7 3PX 0.00002 0.00036 0.00042 -0.00034 0.00190 8 3PY -0.00016 0.00034 -0.00043 0.00553 -0.00320 9 3PZ 0.00003 -0.00052 0.00120 -0.00362 0.00499 10 4XX -0.00000 -0.00002 -0.00913 -0.00057 0.00087 11 4YY -0.00001 -0.00001 -0.00912 0.00022 0.00016 12 4ZZ -0.00001 -0.00000 -0.00916 0.00144 -0.00226 13 4XY 0.00001 -0.00004 0.00003 -0.00069 0.00127 14 4XZ -0.00001 0.00001 -0.00002 0.00171 -0.00252 15 4YZ -0.00001 0.00001 0.00003 -0.00178 0.00206 16 2 C 1S -0.00018 -0.00011 -0.01108 -0.07469 0.10169 17 2S -0.00003 0.00006 -0.00076 0.14377 -0.19756 18 2PX -0.00000 0.00002 -0.00013 0.00759 -0.00636 19 2PY -0.00002 0.00000 0.00003 0.04132 -0.03957 20 2PZ 0.00001 0.00002 -0.00022 0.00082 -0.00349 21 3S 0.00003 -0.00057 0.00427 0.09405 -0.13658 22 3PX -0.00003 -0.00053 0.00155 -0.00099 0.00054 23 3PY 0.00005 -0.00025 -0.00112 -0.00116 0.00068 24 3PZ -0.00007 -0.00047 0.00280 -0.00401 0.00030 25 4XX -0.00000 0.00000 -0.00009 -0.00559 0.00760 26 4YY -0.00001 0.00001 -0.00008 0.00316 -0.00314 27 4ZZ -0.00001 0.00003 -0.00026 -0.00209 0.00168 28 4XY -0.00001 -0.00001 0.00008 0.00082 -0.00069 29 4XZ 0.00001 -0.00003 -0.00011 0.00378 -0.00556 30 4YZ -0.00000 -0.00000 0.00014 -0.00215 0.00278 31 3 C 1S 0.00204 0.00017 0.00073 -0.09192 0.09310 32 2S 0.00004 -0.00004 -0.00003 0.17528 -0.18154 33 2PX -0.00003 -0.00002 -0.00004 0.01797 -0.00284 34 2PY 0.00001 -0.00001 0.00004 -0.00380 0.04089 35 2PZ -0.00001 0.00000 -0.00008 0.03114 -0.02483 36 3S 0.00048 0.00115 -0.00025 0.12578 -0.11859 37 3PX 0.00022 0.00058 -0.00049 0.00453 0.00646 38 3PY 0.00021 0.00041 -0.00118 0.00353 0.00532 39 3PZ 0.00021 0.00050 -0.00040 0.00385 0.00371 40 4XX -0.00005 -0.00002 -0.00006 -0.00622 0.00721 41 4YY -0.00003 -0.00002 0.00008 0.00426 -0.00379 42 4ZZ -0.00005 -0.00001 -0.00004 -0.00300 0.00276 43 4XY 0.00001 0.00001 0.00001 0.00246 -0.00018 44 4XZ 0.00001 0.00002 0.00002 0.00558 -0.00440 45 4YZ 0.00001 -0.00001 -0.00001 0.00019 0.00275 46 4 C 1S -0.00020 0.00282 0.00009 -0.10196 0.03728 47 2S 0.00001 0.00021 -0.00006 0.19639 -0.07058 48 2PX -0.00002 -0.00002 -0.00002 0.03369 0.02922 49 2PY 0.00000 0.00003 0.00007 -0.02034 0.03468 50 2PZ 0.00000 -0.00001 0.00001 0.00487 0.01873 51 3S -0.00019 -0.00203 0.00128 0.13161 -0.05911 52 3PX 0.00012 -0.00051 0.00014 0.00114 0.00444 53 3PY 0.00048 0.00095 -0.00083 0.00050 0.01465 54 3PZ 0.00020 0.00034 -0.00035 0.00130 0.00454 55 4XX -0.00000 0.00005 -0.00002 0.00183 0.00263 56 4YY -0.00002 0.00002 -0.00004 0.00037 -0.00416 57 4ZZ -0.00000 0.00003 -0.00004 -0.00768 0.00273 58 4XY 0.00001 0.00005 0.00000 0.00120 -0.00165 59 4XZ 0.00000 0.00006 0.00002 0.00573 -0.00150 60 4YZ 0.00000 0.00005 0.00003 0.00475 -0.00338 61 5 C 1S 0.00133 -0.03070 -0.00005 -0.10209 -0.02489 62 2S -0.00004 -0.00186 0.00011 0.19713 0.04727 63 2PX 0.00000 -0.00026 0.00001 -0.01435 0.05189 64 2PY 0.00004 0.00019 -0.00001 -0.03003 -0.01169 65 2PZ 0.00001 0.00005 0.00002 -0.02134 0.00656 66 3S 0.00057 0.00592 -0.00082 0.13260 0.04282 67 3PX 0.00062 0.00164 -0.00011 0.00193 0.01373 68 3PY -0.00060 -0.00227 0.00061 -0.00155 -0.01007 69 3PZ -0.00006 -0.00094 0.00020 0.00033 -0.00201 70 4XX 0.00001 -0.00027 0.00003 0.00444 0.00205 71 4YY -0.00003 0.00008 0.00002 -0.00182 0.00061 72 4ZZ -0.00005 0.00009 0.00004 -0.00792 -0.00271 73 4XY -0.00004 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0.00000 142 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 143 20 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 144 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 121 122 123 124 125 121 9 H 1S 0.21123 122 2S 0.10868 0.14694 123 10 H 1S -0.00041 -0.00609 0.21172 124 2S -0.00577 -0.01543 0.10552 0.13698 125 11 H 1S -0.00041 -0.00716 -0.00041 -0.00591 0.21155 126 2S -0.00713 -0.02291 -0.00617 -0.01614 0.10897 127 12 H 1S -0.00000 -0.00022 0.00000 0.00038 -0.00000 128 2S -0.00018 -0.00069 0.00027 0.00367 -0.00009 129 13 H 1S 0.00000 0.00002 -0.00000 0.00077 0.00000 130 2S 0.00000 0.00019 0.00068 0.00644 0.00000 131 14 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 132 2S 0.00000 0.00001 -0.00000 -0.00001 0.00000 133 15 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 134 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 135 16 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 136 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 138 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 140 2S 0.00000 0.00004 -0.00000 0.00001 0.00001 141 19 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 142 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 143 20 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 144 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 126 127 128 129 130 126 2S 0.14783 127 12 H 1S -0.00025 0.21545 128 2S 0.00017 0.10794 0.15270 129 13 H 1S 0.00002 0.00000 0.00047 0.21848 130 2S 0.00012 0.00052 0.00557 0.11878 0.17297 131 14 H 1S -0.00000 0.00000 0.00000 -0.00003 -0.00105 132 2S 0.00000 0.00000 0.00004 -0.00110 -0.00438 133 15 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 134 2S -0.00000 -0.00000 0.00002 -0.00000 -0.00019 135 16 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 136 2S 0.00000 0.00000 0.00009 0.00000 0.00000 137 17 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 138 2S 0.00000 0.00000 0.00003 -0.00000 -0.00000 139 18 H 1S 0.00004 -0.00000 -0.00024 0.00000 0.00000 140 2S 0.00022 0.00006 -0.00145 0.00000 0.00011 141 19 H 1S 0.00000 -0.00000 0.00001 -0.00000 0.00000 142 2S 0.00002 0.00000 0.00017 -0.00000 -0.00006 143 20 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 144 2S -0.00001 0.00000 0.00008 -0.00000 -0.00000 131 132 133 134 135 131 14 H 1S 0.21926 132 2S 0.11797 0.16853 133 15 H 1S -0.00005 -0.00175 0.21807 134 2S -0.00187 -0.00747 0.11597 0.16249 135 16 H 1S -0.00000 -0.00000 -0.00001 -0.00052 0.21759 136 2S -0.00000 -0.00020 -0.00050 -0.00155 0.11615 137 17 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00004 138 2S 0.00000 0.00000 -0.00000 -0.00020 -0.00158 139 18 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 140 2S 0.00000 -0.00001 -0.00000 -0.00003 -0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00010 -0.00000 0.00001 0.00000 143 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 144 2S 0.00000 0.00000 0.00000 0.00002 -0.00000 136 137 138 139 140 136 2S 0.16421 137 17 H 1S -0.00160 0.21760 138 2S -0.00714 0.11591 0.16376 139 18 H 1S -0.00000 -0.00000 0.00012 0.21019 140 2S -0.00018 0.00007 0.00102 0.10719 0.14810 141 19 H 1S 0.00000 0.00000 0.00034 -0.00038 -0.00649 142 2S 0.00009 0.00036 0.00403 -0.00596 -0.01882 143 20 H 1S -0.00000 -0.00001 -0.00066 -0.00041 -0.00643 144 2S -0.00018 -0.00071 -0.00279 -0.00706 -0.01954 141 142 143 144 141 19 H 1S 0.21052 142 2S 0.10061 0.13034 143 20 H 1S -0.00043 -0.00551 0.21242 144 2S -0.00652 -0.01529 0.11027 0.14830 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.67789 3 2PX 0.71124 4 2PY 0.72383 5 2PZ 0.70373 6 3S 0.63347 7 3PX 0.33366 8 3PY 0.35979 9 3PZ 0.31656 10 4XX 0.00319 11 4YY 0.00211 12 4ZZ -0.00129 13 4XY 0.00801 14 4XZ 0.00581 15 4YZ 0.01063 16 2 C 1S 1.99187 17 2S 0.70973 18 2PX 0.60385 19 2PY 0.75722 20 2PZ 0.68074 21 3S 0.52093 22 3PX 0.35891 23 3PY 0.21512 24 3PZ 0.24072 25 4XX -0.01714 26 4YY 0.00401 27 4ZZ -0.00473 28 4XY 0.00836 29 4XZ 0.00481 30 4YZ 0.01273 31 3 C 1S 1.99188 32 2S 0.70751 33 2PX 0.62615 34 2PY 0.75495 35 2PZ 0.68354 36 3S 0.51216 37 3PX 0.39035 38 3PY 0.17419 39 3PZ 0.29629 40 4XX -0.01586 41 4YY 0.00283 42 4ZZ -0.00206 43 4XY 0.00824 44 4XZ 0.00579 45 4YZ 0.00963 46 4 C 1S 1.99183 47 2S 0.70826 48 2PX 0.74246 49 2PY 0.71216 50 2PZ 0.60392 51 3S 0.51510 52 3PX 0.25064 53 3PY 0.25637 54 3PZ 0.35699 55 4XX 0.00203 56 4YY 0.00125 57 4ZZ -0.01862 58 4XY 0.01466 59 4XZ 0.00533 60 4YZ 0.00423 61 5 C 1S 1.99185 62 2S 0.71035 63 2PX 0.74367 64 2PY 0.70228 65 2PZ 0.61049 66 3S 0.50981 67 3PX 0.19261 68 3PY 0.27840 69 3PZ 0.38105 70 4XX 0.00246 71 4YY 0.00329 72 4ZZ -0.01804 73 4XY 0.00886 74 4XZ 0.00719 75 4YZ 0.00500 76 6 C 1S 1.99185 77 2S 0.70892 78 2PX 0.70779 79 2PY 0.68401 80 2PZ 0.67495 81 3S 0.50194 82 3PX 0.26483 83 3PY 0.27958 84 3PZ 0.30407 85 4XX 0.00027 86 4YY -0.00821 87 4ZZ -0.00781 88 4XY 0.00884 89 4XZ 0.00999 90 4YZ 0.00540 91 7 C 1S 1.99191 92 2S 0.71004 93 2PX 0.70597 94 2PY 0.66917 95 2PZ 0.67102 96 3S 0.52515 97 3PX 0.21677 98 3PY 0.29051 99 3PZ 0.29321 100 4XX -0.00024 101 4YY -0.00884 102 4ZZ -0.00587 103 4XY 0.00783 104 4XZ 0.01007 105 4YZ 0.00529 106 8 C 1S 1.99185 107 2S 0.67783 108 2PX 0.70044 109 2PY 0.71524 110 2PZ 0.71833 111 3S 0.64082 112 3PX 0.30185 113 3PY 0.35488 114 3PZ 0.36262 115 4XX -0.00150 116 4YY 0.00676 117 4ZZ 0.00505 118 4XY 0.00528 119 4XZ 0.01052 120 4YZ 0.00274 121 9 H 1S 0.52309 122 2S 0.31978 123 10 H 1S 0.52614 124 2S 0.32079 125 11 H 1S 0.52370 126 2S 0.32093 127 12 H 1S 0.53025 128 2S 0.32951 129 13 H 1S 0.53470 130 2S 0.35084 131 14 H 1S 0.53568 132 2S 0.34221 133 15 H 1S 0.53327 134 2S 0.33860 135 16 H 1S 0.53267 136 2S 0.34144 137 17 H 1S 0.53408 138 2S 0.34265 139 18 H 1S 0.52069 140 2S 0.32173 141 19 H 1S 0.52356 142 2S 0.30925 143 20 H 1S 0.52617 144 2S 0.32808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.108718 0.390617 -0.042420 -0.017070 -0.001013 -0.000323 2 C 0.390617 4.836969 0.676520 -0.038947 -0.008190 -0.000506 3 C -0.042420 0.676520 4.881299 0.406699 -0.036136 -0.009723 4 C -0.017070 -0.038947 0.406699 4.940652 0.637664 -0.048401 5 C -0.001013 -0.008190 -0.036136 0.637664 4.861503 0.426933 6 C -0.000323 -0.000506 -0.009723 -0.048401 0.426933 4.840628 7 C -0.000786 -0.006784 0.000846 -0.016430 -0.030947 0.671259 8 C -0.000339 0.000184 0.000040 0.000165 0.005229 -0.020116 9 H 0.000010 -0.000018 -0.000000 0.000009 -0.000130 -0.001719 10 H 0.000001 -0.000004 -0.000002 0.000004 0.000170 -0.004805 11 H 0.000038 0.000063 -0.000004 0.000001 -0.000146 -0.000839 12 H -0.001449 0.006173 0.006787 0.002207 -0.011495 -0.041677 13 H 0.000013 -0.000069 -0.000009 0.006147 -0.040905 0.356075 14 H -0.000027 -0.000010 0.006034 -0.041285 0.349617 -0.047981 15 H 0.000099 0.003498 -0.053923 0.349361 -0.031464 0.005860 16 H 0.006421 -0.040385 0.352573 -0.049338 0.003993 0.000186 17 H -0.059933 0.359309 -0.033117 0.006194 -0.000002 -0.000058 18 H 0.361821 -0.033377 -0.002434 0.000716 -0.000988 0.001567 19 H 0.373792 -0.030891 -0.010129 0.008235 0.005507 -0.000141 20 H 0.362329 -0.027029 0.002696 0.000036 0.000067 0.000196 7 8 9 10 11 12 1 C -0.000786 -0.000339 0.000010 0.000001 0.000038 -0.001449 2 C -0.006784 0.000184 -0.000018 -0.000004 0.000063 0.006173 3 C 0.000846 0.000040 -0.000000 -0.000002 -0.000004 0.006787 4 C -0.016430 0.000165 0.000009 0.000004 0.000001 0.002207 5 C -0.030947 0.005229 -0.000130 0.000170 -0.000146 -0.011495 6 C 0.671259 -0.020116 -0.001719 -0.004805 -0.000839 -0.041677 7 C 4.886216 0.363311 -0.030243 -0.036786 -0.031125 0.361600 8 C 0.363311 5.108151 0.365587 0.372748 0.365319 -0.054872 9 H -0.030243 0.365587 0.575522 -0.027699 -0.037611 -0.001090 10 H -0.036786 0.372748 -0.027699 0.559739 -0.028639 0.004325 11 H -0.031125 0.365319 -0.037611 -0.028639 0.577327 -0.000169 12 H 0.361600 -0.054872 -0.001090 0.004325 -0.000169 0.584032 13 H -0.060421 -0.012375 0.000212 0.007878 0.000138 0.006556 14 H 0.005733 -0.000185 0.000007 -0.000005 0.000000 0.000048 15 H 0.000021 0.000003 -0.000000 -0.000000 -0.000000 0.000023 16 H -0.000128 -0.000002 -0.000000 0.000000 0.000000 0.000101 17 H -0.000078 -0.000003 -0.000000 -0.000000 0.000003 0.000032 18 H 0.007876 -0.000129 0.000036 0.000014 0.000267 -0.001626 19 H -0.001312 -0.000018 -0.000002 -0.000002 0.000018 0.000176 20 H 0.000152 0.000003 0.000000 -0.000000 -0.000010 0.000080 13 14 15 16 17 18 1 C 0.000013 -0.000027 0.000099 0.006421 -0.059933 0.361821 2 C -0.000069 -0.000010 0.003498 -0.040385 0.359309 -0.033377 3 C -0.000009 0.006034 -0.053923 0.352573 -0.033117 -0.002434 4 C 0.006147 -0.041285 0.349361 -0.049338 0.006194 0.000716 5 C -0.040905 0.349617 -0.031464 0.003993 -0.000002 -0.000988 6 C 0.356075 -0.047981 0.005860 0.000186 -0.000058 0.001567 7 C -0.060421 0.005733 0.000021 -0.000128 -0.000078 0.007876 8 C -0.012375 -0.000185 0.000003 -0.000002 -0.000003 -0.000129 9 H 0.000212 0.000007 -0.000000 -0.000000 -0.000000 0.000036 10 H 0.007878 -0.000005 -0.000000 0.000000 -0.000000 0.000014 11 H 0.000138 0.000000 -0.000000 0.000000 0.000003 0.000267 12 H 0.006556 0.000048 0.000023 0.000101 0.000032 -0.001626 13 H 0.629008 -0.006556 -0.000199 0.000001 -0.000000 0.000112 14 H -0.006556 0.623739 -0.011144 -0.000206 0.000004 -0.000008 15 H -0.000199 -0.011144 0.612509 -0.002573 -0.000208 -0.000026 16 H 0.000001 -0.000206 -0.002573 0.614098 -0.010352 -0.000187 17 H -0.000000 0.000004 -0.000208 -0.010352 0.613167 0.001214 18 H 0.000112 -0.000008 -0.000026 -0.000187 0.001214 0.572670 19 H -0.000067 0.000109 0.000012 0.000097 0.004735 -0.031651 20 H -0.000002 0.000001 0.000015 -0.000189 -0.004177 -0.033445 19 20 1 C 0.373792 0.362329 2 C -0.030891 -0.027029 3 C -0.010129 0.002696 4 C 0.008235 0.000036 5 C 0.005507 0.000067 6 C -0.000141 0.000196 7 C -0.001312 0.000152 8 C -0.000018 0.000003 9 H -0.000002 0.000000 10 H -0.000002 -0.000000 11 H 0.000018 -0.000010 12 H 0.000176 0.000080 13 H -0.000067 -0.000002 14 H 0.000109 0.000001 15 H 0.000012 0.000015 16 H 0.000097 -0.000189 17 H 0.004735 -0.004177 18 H -0.031651 -0.033445 19 H 0.542083 -0.027747 20 H -0.027747 0.581267 Mulliken charges: 1 1 C -0.480496 2 C -0.087121 3 C -0.145600 4 C -0.146618 5 C -0.129268 6 C -0.126417 7 C -0.081975 8 C -0.492701 9 H 0.157130 10 H 0.153066 11 H 0.155368 12 H 0.140238 13 H 0.114461 14 H 0.122114 15 H 0.128134 16 H 0.125889 17 H 0.123270 18 H 0.157578 19 H 0.167194 20 H 0.145754 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009970 2 C 0.036148 3 C -0.019711 4 C -0.018483 5 C -0.007155 6 C -0.011956 7 C 0.058263 8 C -0.027137 Electronic spatial extent (au): = 1194.3702 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3225 Y= -0.4030 Z= -0.0658 Tot= 0.5203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1229 YY= -47.6525 ZZ= -49.9552 XY= -0.5426 XZ= 1.4598 YZ= 1.4410 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4540 YY= 0.9244 ZZ= -1.3783 XY= -0.5426 XZ= 1.4598 YZ= 1.4410 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.5911 YYY= -0.6326 ZZZ= -1.3947 XYY= -3.9797 XXY= -0.8495 XXZ= -3.3963 XZZ= 0.0714 YZZ= -0.7326 YYZ= 3.2634 XYZ= 2.6009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -971.3117 YYYY= -479.1671 ZZZZ= -181.4450 XXXY= -3.7292 XXXZ= 10.8812 YYYX= -1.5832 YYYZ= 8.2593 ZZZX= 2.0103 ZZZY= 1.3441 XXYY= -234.2116 XXZZ= -182.7627 YYZZ= -113.1748 XXYZ= 2.6548 YYXZ= 2.7298 ZZXY= 2.7772 N-N= 3.424233214032D+02 E-N=-1.406051761956D+03 KE= 3.088419718437D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186295 15.877232 2 O -10.185130 15.879855 3 O -10.185037 15.884714 4 O -10.184557 15.879827 5 O -10.181711 15.882888 6 O -10.181348 15.882261 7 O -10.180830 15.882406 8 O -10.173002 15.881986 9 O -0.811152 1.481405 10 O -0.782087 1.508715 11 O -0.746828 1.484107 12 O -0.697368 1.433772 13 O -0.661399 1.497761 14 O -0.598395 1.423239 15 O -0.547517 1.312304 16 O -0.500965 1.167354 17 O -0.477453 1.030679 18 O -0.449420 1.131334 19 O -0.436705 1.219236 20 O -0.411861 0.925557 21 O -0.401114 0.989403 22 O -0.400567 1.217451 23 O -0.389735 1.190761 24 O -0.364929 1.174566 25 O -0.358705 1.247961 26 O -0.341961 1.232025 27 O -0.326987 1.324800 28 O -0.303635 1.061229 29 O -0.253328 1.129919 30 O -0.203464 1.186242 31 V -0.029810 1.286112 32 V 0.036861 1.344565 33 V 0.092098 1.087563 34 V 0.106179 0.955863 35 V 0.116356 1.278006 36 V 0.120816 0.950784 37 V 0.145745 0.980424 38 V 0.150095 1.009509 39 V 0.168608 0.938871 40 V 0.176782 1.021518 41 V 0.181939 1.092021 42 V 0.188668 1.100405 43 V 0.196942 1.194217 44 V 0.207464 1.251729 45 V 0.214458 1.137511 46 V 0.240340 1.668527 47 V 0.269291 1.554226 48 V 0.326712 1.529051 49 V 0.360723 1.609035 50 V 0.399093 1.762753 51 V 0.409374 1.456890 52 V 0.457219 1.601719 53 V 0.473236 1.631650 54 V 0.514959 1.706368 55 V 0.535885 1.930246 56 V 0.539921 1.856033 57 V 0.564985 2.112579 58 V 0.570023 1.882829 59 V 0.579252 2.077543 60 V 0.597842 2.237665 61 V 0.621380 2.125951 62 V 0.643728 2.067313 63 V 0.651522 2.037606 64 V 0.662480 2.036660 65 V 0.672304 2.255162 66 V 0.687797 2.140826 67 V 0.704607 2.183995 68 V 0.724834 2.141166 69 V 0.738047 2.133395 70 V 0.754572 2.492643 71 V 0.772717 2.427462 72 V 0.822674 2.550126 73 V 0.849161 2.711422 74 V 0.862861 2.587584 75 V 0.868714 2.565112 76 V 0.881118 2.465419 77 V 0.882997 2.522042 78 V 0.893468 2.593573 79 V 0.895708 2.570382 80 V 0.913935 2.504476 81 V 0.921612 2.469780 82 V 0.948667 2.664612 83 V 0.953537 2.627589 84 V 0.966648 2.553143 85 V 0.996289 2.648589 86 V 1.024624 2.526627 87 V 1.033241 2.369353 88 V 1.051112 2.413902 89 V 1.111110 2.232590 90 V 1.151405 2.161831 91 V 1.196265 2.263792 92 V 1.201925 2.266979 93 V 1.310401 2.485115 94 V 1.337081 2.462532 95 V 1.368623 2.377396 96 V 1.399103 2.447957 97 V 1.445073 2.594616 98 V 1.452038 2.596571 99 V 1.522707 2.655383 100 V 1.529364 2.683932 101 V 1.601961 2.766709 102 V 1.642938 2.790653 103 V 1.672729 2.855114 104 V 1.723836 3.037729 105 V 1.791230 3.009590 106 V 1.808678 3.060261 107 V 1.869533 3.169258 108 V 1.900953 3.235376 109 V 1.919136 3.211817 110 V 1.955483 3.214988 111 V 1.979976 3.172076 112 V 1.985347 3.307360 113 V 2.022402 3.381687 114 V 2.076211 3.336695 115 V 2.100404 3.369015 116 V 2.112173 3.456811 117 V 2.136523 3.470815 118 V 2.189125 3.532243 119 V 2.259617 3.659417 120 V 2.286479 3.666890 121 V 2.300596 3.707226 122 V 2.326270 3.687043 123 V 2.345787 3.698099 124 V 2.369316 3.824019 125 V 2.419027 3.742602 126 V 2.473720 3.920206 127 V 2.490871 3.916625 128 V 2.534421 3.910053 129 V 2.589853 4.012409 130 V 2.620596 4.062309 131 V 2.704685 4.579748 132 V 2.745171 4.411089 133 V 2.845063 4.689925 134 V 2.939990 4.778785 135 V 2.979674 4.863312 136 V 3.240876 5.373133 137 V 4.103854 10.193754 138 V 4.131250 10.182302 139 V 4.165891 10.207667 140 V 4.219607 10.213326 141 V 4.319936 10.256555 142 V 4.365304 10.152934 143 V 4.459891 10.132927 144 V 4.614391 9.984887 Total kinetic energy from orbitals= 3.088419718437D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/557179/Gau-12329.EIn" output file "/scratch/webmo-13362/557179/Gau-12329.EOu" message file "/scratch/webmo-13362/557179/Gau-12329.EMs" fchk file "/scratch/webmo-13362/557179/Gau-12329.EFC" mat. el file "/scratch/webmo-13362/557179/Gau-12329.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/557179/Gau-12329.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 56 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 56 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 56 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 136 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 136 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 136 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 168 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 20 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 38 to matrix element file. Write BOND TYPES from file 0 offset 0 length 38 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 80 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 20 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 20 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 20 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 20 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 20 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 20 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 20 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 60 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 60 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 10440 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 10440 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 10440 length 10440 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 10440 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 20736 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 31320 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 144 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 20736 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 10440 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 10440 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 10440 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 10440 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C8H122 E,4Z,6Z-octa-2,4,6-triene reactive conformer NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.17297 2 C 1 s Val( 2s) 1.10902 -0.17494 3 C 1 s Ryd( 3s) 0.00033 1.30259 4 C 1 s Ryd( 4s) 0.00002 4.23235 5 C 1 px Val( 2p) 1.21159 -0.07109 6 C 1 px Ryd( 3p) 0.00067 0.65286 7 C 1 py Val( 2p) 1.23858 -0.07273 8 C 1 py Ryd( 3p) 0.00231 0.70693 9 C 1 pz Val( 2p) 1.14576 -0.05513 10 C 1 pz Ryd( 3p) 0.00081 0.58737 11 C 1 dxy Ryd( 3d) 0.00109 2.10433 12 C 1 dxz Ryd( 3d) 0.00064 2.03168 13 C 1 dyz Ryd( 3d) 0.00123 2.20822 14 C 1 dx2y2 Ryd( 3d) 0.00061 1.98015 15 C 1 dz2 Ryd( 3d) 0.00060 1.98133 16 C 2 s Cor( 1s) 2.00000 -10.18505 17 C 2 s Val( 2s) 0.97668 -0.09750 18 C 2 s Ryd( 3s) 0.00081 1.08935 19 C 2 s Ryd( 4s) 0.00006 4.17874 20 C 2 px Val( 2p) 1.02031 -0.07161 21 C 2 px Ryd( 3p) 0.00267 0.74191 22 C 2 py Val( 2p) 1.12429 0.00053 23 C 2 py Ryd( 3p) 0.00279 0.73490 24 C 2 pz Val( 2p) 1.05634 -0.02834 25 C 2 pz Ryd( 3p) 0.00335 0.85115 26 C 2 dxy Ryd( 3d) 0.00086 2.03711 27 C 2 dxz Ryd( 3d) 0.00066 2.09513 28 C 2 dyz Ryd( 3d) 0.00106 2.26379 29 C 2 dx2y2 Ryd( 3d) 0.00058 2.20279 30 C 2 dz2 Ryd( 3d) 0.00045 2.05393 31 C 3 s Cor( 1s) 2.00000 -10.18174 32 C 3 s Val( 2s) 0.97082 -0.08670 33 C 3 s Ryd( 3s) 0.00083 1.19597 34 C 3 s Ryd( 4s) 0.00005 4.09574 35 C 3 px Val( 2p) 1.07729 -0.07427 36 C 3 px Ryd( 3p) 0.00399 0.80261 37 C 3 py Val( 2p) 1.07817 0.01904 38 C 3 py Ryd( 3p) 0.00330 0.70111 39 C 3 pz Val( 2p) 1.13352 -0.05044 40 C 3 pz Ryd( 3p) 0.00275 0.89025 41 C 3 dxy Ryd( 3d) 0.00075 2.11154 42 C 3 dxz Ryd( 3d) 0.00090 2.07995 43 C 3 dyz Ryd( 3d) 0.00077 2.26620 44 C 3 dx2y2 Ryd( 3d) 0.00061 2.32346 45 C 3 dz2 Ryd( 3d) 0.00054 1.99998 46 C 4 s Cor( 1s) 2.00000 -10.18513 47 C 4 s Val( 2s) 0.96806 -0.08822 48 C 4 s Ryd( 3s) 0.00088 1.15940 49 C 4 s Ryd( 4s) 0.00005 4.09016 50 C 4 px Val( 2p) 1.12930 -0.01037 51 C 4 px Ryd( 3p) 0.00244 0.77103 52 C 4 py Val( 2p) 1.11424 -0.02393 53 C 4 py Ryd( 3p) 0.00427 0.94473 54 C 4 pz Val( 2p) 1.01088 -0.06638 55 C 4 pz Ryd( 3p) 0.00294 0.68522 56 C 4 dxy Ryd( 3d) 0.00123 2.28308 57 C 4 dxz Ryd( 3d) 0.00058 2.11335 58 C 4 dyz Ryd( 3d) 0.00039 2.05385 59 C 4 dx2y2 Ryd( 3d) 0.00061 2.22325 60 C 4 dz2 Ryd( 3d) 0.00070 2.10144 61 C 5 s Cor( 1s) 2.00000 -10.18614 62 C 5 s Val( 2s) 0.96690 -0.08731 63 C 5 s Ryd( 3s) 0.00083 1.20537 64 C 5 s Ryd( 4s) 0.00005 4.05674 65 C 5 px Val( 2p) 1.06769 0.01721 66 C 5 px Ryd( 3p) 0.00304 0.74875 67 C 5 py Val( 2p) 1.14709 -0.04559 68 C 5 py Ryd( 3p) 0.00452 0.99640 69 C 5 pz Val( 2p) 1.04424 -0.07586 70 C 5 pz Ryd( 3p) 0.00272 0.73669 71 C 5 dxy Ryd( 3d) 0.00067 2.24707 72 C 5 dxz Ryd( 3d) 0.00069 2.14933 73 C 5 dyz Ryd( 3d) 0.00063 2.00053 74 C 5 dx2y2 Ryd( 3d) 0.00100 2.32748 75 C 5 dz2 Ryd( 3d) 0.00051 2.03352 76 C 6 s Cor( 1s) 2.00000 -10.18085 77 C 6 s Val( 2s) 0.96820 -0.08304 78 C 6 s Ryd( 3s) 0.00099 1.16228 79 C 6 s Ryd( 4s) 0.00005 4.11045 80 C 6 px Val( 2p) 1.10300 -0.02061 81 C 6 px Ryd( 3p) 0.00421 0.90220 82 C 6 py Val( 2p) 1.07189 -0.03238 83 C 6 py Ryd( 3p) 0.00320 0.75195 84 C 6 pz Val( 2p) 1.11462 -0.05380 85 C 6 pz Ryd( 3p) 0.00235 0.82006 86 C 6 dxy Ryd( 3d) 0.00064 2.25927 87 C 6 dxz Ryd( 3d) 0.00100 2.12648 88 C 6 dyz Ryd( 3d) 0.00072 2.26063 89 C 6 dx2y2 Ryd( 3d) 0.00068 2.14173 90 C 6 dz2 Ryd( 3d) 0.00049 1.99114 91 C 7 s Cor( 1s) 2.00000 -10.18448 92 C 7 s Val( 2s) 0.97725 -0.09709 93 C 7 s Ryd( 3s) 0.00107 1.09741 94 C 7 s Ryd( 4s) 0.00005 4.20126 95 C 7 px Val( 2p) 1.07191 -0.02100 96 C 7 px Ryd( 3p) 0.00339 0.92980 97 C 7 py Val( 2p) 1.03365 -0.03455 98 C 7 py Ryd( 3p) 0.00245 0.68529 99 C 7 pz Val( 2p) 1.08689 -0.04577 100 C 7 pz Ryd( 3p) 0.00284 0.78300 101 C 7 dxy Ryd( 3d) 0.00058 2.17776 102 C 7 dxz Ryd( 3d) 0.00102 2.11157 103 C 7 dyz Ryd( 3d) 0.00069 2.25856 104 C 7 dx2y2 Ryd( 3d) 0.00075 2.12731 105 C 7 dz2 Ryd( 3d) 0.00059 1.98734 106 C 8 s Cor( 1s) 1.99999 -10.18132 107 C 8 s Val( 2s) 1.11135 -0.18407 108 C 8 s Ryd( 3s) 0.00026 1.32068 109 C 8 s Ryd( 4s) 0.00002 4.18429 110 C 8 px Val( 2p) 1.12273 -0.05814 111 C 8 px Ryd( 3p) 0.00066 0.55822 112 C 8 py Val( 2p) 1.21835 -0.07775 113 C 8 py Ryd( 3p) 0.00123 0.62977 114 C 8 pz Val( 2p) 1.24540 -0.08300 115 C 8 pz Ryd( 3p) 0.00155 0.65322 116 C 8 dxy Ryd( 3d) 0.00052 2.01751 117 C 8 dxz Ryd( 3d) 0.00117 2.11669 118 C 8 dyz Ryd( 3d) 0.00043 1.91521 119 C 8 dx2y2 Ryd( 3d) 0.00111 2.14146 120 C 8 dz2 Ryd( 3d) 0.00096 2.07028 121 H 9 s Val( 1s) 0.75711 0.09648 122 H 9 s Ryd( 2s) 0.00113 0.65987 123 H 10 s Val( 1s) 0.76561 0.10050 124 H 10 s Ryd( 2s) 0.00103 0.67184 125 H 11 s Val( 1s) 0.75875 0.09583 126 H 11 s Ryd( 2s) 0.00106 0.66746 127 H 12 s Val( 1s) 0.76861 0.11774 128 H 12 s Ryd( 2s) 0.00127 0.70319 129 H 13 s Val( 1s) 0.77537 0.10399 130 H 13 s Ryd( 2s) 0.00138 0.63105 131 H 14 s Val( 1s) 0.76742 0.10750 132 H 14 s Ryd( 2s) 0.00126 0.62059 133 H 15 s Val( 1s) 0.76727 0.10576 134 H 15 s Ryd( 2s) 0.00129 0.62677 135 H 16 s Val( 1s) 0.76544 0.10761 136 H 16 s Ryd( 2s) 0.00123 0.62050 137 H 17 s Val( 1s) 0.77558 0.10867 138 H 17 s Ryd( 2s) 0.00116 0.61464 139 H 18 s Val( 1s) 0.75596 0.10021 140 H 18 s Ryd( 2s) 0.00117 0.74897 141 H 19 s Val( 1s) 0.75154 0.11883 142 H 19 s Ryd( 2s) 0.00107 0.72934 143 H 20 s Val( 1s) 0.76097 0.10326 144 H 20 s Ryd( 2s) 0.00089 0.66306 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.71324 1.99999 4.70494 0.00830 6.71324 C 2 -0.19089 2.00000 4.17761 0.01329 6.19089 C 3 -0.27428 2.00000 4.25979 0.01450 6.27428 C 4 -0.23657 2.00000 4.22248 0.01409 6.23657 C 5 -0.24059 2.00000 4.22592 0.01467 6.24059 C 6 -0.27204 2.00000 4.25772 0.01433 6.27204 C 7 -0.18309 2.00000 4.16969 0.01341 6.18309 C 8 -0.70573 1.99999 4.69783 0.00791 6.70573 H 9 0.24176 0.00000 0.75711 0.00113 0.75824 H 10 0.23335 0.00000 0.76561 0.00103 0.76665 H 11 0.24019 0.00000 0.75875 0.00106 0.75981 H 12 0.23013 0.00000 0.76861 0.00127 0.76987 H 13 0.22326 0.00000 0.77537 0.00138 0.77674 H 14 0.23131 0.00000 0.76742 0.00126 0.76869 H 15 0.23144 0.00000 0.76727 0.00129 0.76856 H 16 0.23333 0.00000 0.76544 0.00123 0.76667 H 17 0.22326 0.00000 0.77558 0.00116 0.77674 H 18 0.24288 0.00000 0.75596 0.00117 0.75712 H 19 0.24739 0.00000 0.75154 0.00107 0.75261 H 20 0.23815 0.00000 0.76097 0.00089 0.76185 ==================================================================== * Total * 0.00000 15.99997 43.88561 0.11443 60.00000 Natural Population --------------------------------------------------------- Core 15.99997 ( 99.9998% of 16) Valence 43.88561 ( 99.7400% of 44) Natural Minimal Basis 59.88557 ( 99.8093% of 60) Natural Rydberg Basis 0.11443 ( 0.1907% of 60) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.60) C 2 [core]2s( 0.98)2p( 3.20)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.29)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 5 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.29)3p( 0.01) C 7 [core]2s( 0.98)2p( 3.19)3p( 0.01) C 8 [core]2s( 1.11)2p( 3.59) H 9 1s( 0.76) H 10 1s( 0.77) H 11 1s( 0.76) H 12 1s( 0.77) H 13 1s( 0.78) H 14 1s( 0.77) H 15 1s( 0.77) H 16 1s( 0.77) H 17 1s( 0.78) H 18 1s( 0.76) H 19 1s( 0.75) H 20 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 58.48015 1.51985 8 21 0 1 1 1 2 2 1.89 59.36381 0.63619 8 22 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99997 (100.000% of 16) Valence Lewis 43.36384 ( 98.554% of 44) ================== ============================= Total Lewis 59.36381 ( 98.940% of 60) ----------------------------------------------------- Valence non-Lewis 0.56101 ( 0.935% of 60) Rydberg non-Lewis 0.07518 ( 0.125% of 60) ================== ============================= Total non-Lewis 0.63619 ( 1.060% of 60) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.98847) BD ( 1) C 1- C 2 ( 50.29%) 0.7092* C 1 s( 28.72%)p 2.48( 71.22%)d 0.00( 0.06%) 0.0000 0.5358 -0.0137 0.0007 -0.3691 -0.0110 0.2839 -0.0036 -0.7036 -0.0112 -0.0060 0.0152 -0.0115 0.0021 0.0136 ( 49.71%) 0.7051* C 2 s( 33.28%)p 2.00( 66.66%)d 0.00( 0.05%) 0.0000 0.5769 -0.0040 -0.0005 0.3671 -0.0017 -0.2622 -0.0214 0.6802 0.0069 -0.0044 0.0165 -0.0101 -0.0003 0.0119 10. (1.97156) BD ( 1) C 1- H 18 ( 62.07%) 0.7878* C 1 s( 23.25%)p 3.30( 76.67%)d 0.00( 0.08%) 0.0000 0.4822 0.0046 -0.0002 0.7815 0.0000 -0.3489 -0.0019 -0.1843 0.0129 -0.0179 -0.0109 0.0048 0.0152 -0.0108 ( 37.93%) 0.6159* H 18 s(100.00%) 1.0000 0.0023 11. (1.98811) BD ( 1) C 1- H 19 ( 62.47%) 0.7904* C 1 s( 24.38%)p 3.10( 75.54%)d 0.00( 0.08%) 0.0000 0.4938 0.0044 0.0000 0.1175 0.0009 0.6425 -0.0140 0.5732 0.0074 0.0044 0.0050 0.0234 -0.0137 0.0032 ( 37.53%) 0.6126* H 19 s(100.00%) 1.0000 0.0016 12. (1.98357) BD ( 1) C 1- H 20 ( 61.86%) 0.7865* C 1 s( 23.65%)p 3.22( 76.26%)d 0.00( 0.08%) 0.0000 0.4863 0.0025 -0.0006 -0.4877 0.0083 -0.6193 0.0054 0.3756 0.0083 0.0208 -0.0105 -0.0148 -0.0042 -0.0083 ( 38.14%) 0.6176* H 20 s(100.00%) 1.0000 0.0008 13. (1.98572) BD ( 1) C 2- C 3 ( 49.53%) 0.7038* C 2 s( 37.87%)p 1.64( 62.07%)d 0.00( 0.07%) 0.0000 0.6152 -0.0139 -0.0013 0.1218 -0.0152 0.7122 0.0205 -0.3124 -0.0202 0.0037 0.0011 -0.0140 -0.0203 -0.0078 ( 50.47%) 0.7104* C 3 s( 38.50%)p 1.60( 61.44%)d 0.00( 0.06%) 0.0000 0.6203 -0.0147 -0.0004 0.1919 -0.0153 -0.7398 -0.0309 0.1705 -0.0007 -0.0053 0.0042 -0.0122 -0.0193 -0.0084 14. (1.92530) BD ( 2) C 2- C 3 ( 48.57%) 0.6970* C 2 s( 1.08%)p91.20( 98.85%)d 0.06( 0.07%) 0.0000 0.1039 -0.0073 0.0004 -0.8398 0.0213 0.2576 0.0033 0.4648 -0.0178 -0.0210 0.0065 0.0100 -0.0060 -0.0083 ( 51.43%) 0.7171* C 3 s( 0.80%)p99.99( 99.15%)d 0.07( 0.06%) 0.0000 0.0888 -0.0082 0.0010 -0.8147 0.0215 -0.0050 -0.0077 0.5719 -0.0107 0.0179 -0.0062 -0.0112 -0.0010 0.0081 15. (1.97961) BD ( 1) C 2- H 17 ( 61.25%) 0.7826* C 2 s( 27.74%)p 2.60( 72.17%)d 0.00( 0.09%) 0.0000 0.5264 0.0165 0.0015 -0.3789 0.0056 -0.5963 0.0056 -0.4716 0.0073 0.0152 0.0149 0.0187 -0.0082 0.0003 ( 38.75%) 0.6225* H 17 s(100.00%) 1.0000 0.0020 16. (1.98091) BD ( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 33.69%)p 1.97( 66.25%)d 0.00( 0.06%) 0.0000 0.5804 -0.0036 -0.0004 0.3169 -0.0100 0.6529 0.0231 0.3675 -0.0080 0.0124 0.0095 0.0137 -0.0125 -0.0032 ( 50.00%) 0.7071* C 4 s( 34.21%)p 1.92( 65.73%)d 0.00( 0.06%) 0.0000 0.5849 -0.0036 -0.0008 -0.2473 -0.0198 -0.6846 0.0016 -0.3563 -0.0130 0.0095 0.0067 0.0161 -0.0112 -0.0072 17. (1.97197) BD ( 1) C 3- H 16 ( 61.66%) 0.7852* C 3 s( 26.99%)p 2.70( 72.92%)d 0.00( 0.08%) 0.0000 0.5193 0.0172 0.0008 -0.4444 0.0096 0.1555 -0.0020 -0.7123 0.0070 -0.0044 0.0241 -0.0075 0.0043 0.0128 ( 38.34%) 0.6192* H 16 s(100.00%) 1.0000 0.0021 18. (1.98335) BD ( 1) C 4- C 5 ( 49.91%) 0.7065* C 4 s( 39.10%)p 1.56( 60.84%)d 0.00( 0.06%) 0.0000 0.6251 -0.0155 -0.0006 0.6947 0.0197 0.1074 0.0214 0.3366 0.0113 0.0047 0.0161 0.0035 0.0165 -0.0081 ( 50.09%) 0.7077* C 5 s( 38.99%)p 1.56( 60.95%)d 0.00( 0.06%) 0.0000 0.6242 -0.0155 0.0002 -0.6945 -0.0284 -0.2212 0.0103 -0.2782 -0.0051 0.0091 0.0150 0.0060 0.0144 -0.0079 19. (1.89333) BD ( 2) C 4- C 5 ( 49.98%) 0.7070* C 4 s( 0.06%)p99.99( 99.89%)d 0.87( 0.05%) 0.0000 0.0244 -0.0036 0.0003 0.3458 -0.0053 0.3486 -0.0098 -0.8702 0.0187 0.0085 -0.0162 0.0007 0.0048 -0.0132 ( 50.02%) 0.7072* C 5 s( 0.03%)p99.99( 99.92%)d 1.45( 0.05%) 0.0000 0.0179 -0.0050 0.0010 0.2498 -0.0101 0.3840 -0.0079 -0.8882 0.0169 -0.0081 0.0153 0.0027 -0.0025 0.0137 20. (1.97097) BD ( 1) C 4- H 15 ( 61.53%) 0.7844* C 4 s( 26.60%)p 2.76( 73.31%)d 0.00( 0.09%) 0.0000 0.5155 0.0168 0.0015 -0.5787 0.0056 0.6299 -0.0091 0.0369 0.0020 -0.0240 0.0017 0.0025 -0.0032 -0.0160 ( 38.47%) 0.6202* H 15 s(100.00%) 1.0000 0.0022 21. (1.98082) BD ( 1) C 5- C 6 ( 49.96%) 0.7069* C 5 s( 34.55%)p 1.89( 65.40%)d 0.00( 0.06%) 0.0000 0.5877 -0.0043 -0.0009 0.6700 0.0198 -0.4522 0.0091 0.0046 0.0109 -0.0176 0.0013 0.0021 0.0086 -0.0134 ( 50.04%) 0.7074* C 6 s( 34.18%)p 1.92( 65.76%)d 0.00( 0.06%) 0.0000 0.5846 -0.0052 -0.0004 -0.7186 -0.0001 0.3747 0.0196 -0.0127 0.0138 -0.0178 0.0027 0.0024 0.0115 -0.0112 22. (1.97562) BD ( 1) C 5- H 14 ( 61.52%) 0.7844* C 5 s( 26.41%)p 2.78( 73.50%)d 0.00( 0.09%) 0.0000 0.5136 0.0178 0.0008 0.0692 -0.0018 0.7730 -0.0108 0.3640 -0.0059 0.0023 0.0032 0.0206 -0.0187 -0.0084 ( 38.48%) 0.6203* H 14 s(100.00%) 1.0000 0.0016 23. (1.98544) BD ( 1) C 6- C 7 ( 50.40%) 0.7099* C 6 s( 38.78%)p 1.58( 61.16%)d 0.00( 0.06%) 0.0000 0.6225 -0.0162 -0.0002 0.1833 0.0156 -0.6329 -0.0163 -0.4204 -0.0137 -0.0089 -0.0051 0.0207 -0.0101 -0.0001 ( 49.60%) 0.7043* C 7 s( 38.51%)p 1.60( 61.42%)d 0.00( 0.07%) 0.0000 0.6204 -0.0149 -0.0016 -0.2563 -0.0091 0.5259 0.0218 0.5208 0.0112 -0.0102 -0.0072 0.0214 -0.0082 0.0022 24. (1.90517) BD ( 2) C 6- C 7 ( 51.90%) 0.7204* C 6 s( 0.19%)p99.99( 99.76%)d 0.27( 0.05%) 0.0000 0.0430 -0.0040 0.0003 0.3664 -0.0079 0.6124 -0.0166 -0.6985 0.0112 -0.0036 -0.0077 0.0015 0.0119 0.0170 ( 48.10%) 0.6935* C 7 s( 0.18%)p99.99( 99.75%)d 0.41( 0.07%) 0.0000 0.0415 -0.0072 0.0007 0.3300 -0.0128 0.7171 -0.0141 -0.6113 0.0173 0.0023 0.0093 0.0000 -0.0160 -0.0193 25. (1.97850) BD ( 1) C 6- H 13 ( 61.31%) 0.7830* C 6 s( 26.85%)p 2.72( 73.07%)d 0.00( 0.08%) 0.0000 0.5178 0.0192 0.0007 0.5605 -0.0110 0.2873 -0.0033 0.5777 -0.0047 0.0096 0.0220 0.0139 0.0082 0.0035 ( 38.69%) 0.6220* H 13 s(100.00%) 1.0000 0.0025 26. (1.98771) BD ( 1) C 7- C 8 ( 49.55%) 0.7040* C 7 s( 32.93%)p 2.04( 67.02%)d 0.00( 0.05%) 0.0000 0.5738 -0.0069 0.0004 0.7406 0.0050 -0.3468 -0.0142 0.0319 -0.0128 -0.0149 0.0034 0.0021 0.0136 -0.0111 ( 50.45%) 0.7102* C 8 s( 29.08%)p 2.44( 70.86%)d 0.00( 0.06%) 0.0000 0.5391 -0.0127 -0.0002 -0.7624 -0.0108 0.3560 0.0005 -0.0209 -0.0052 -0.0158 0.0012 -0.0007 0.0136 -0.0120 27. (1.97865) BD ( 1) C 7- H 12 ( 61.71%) 0.7856* C 7 s( 28.38%)p 2.52( 71.54%)d 0.00( 0.09%) 0.0000 0.5324 0.0190 0.0010 -0.5249 0.0107 -0.2951 0.0029 -0.5939 0.0026 0.0089 0.0223 0.0135 0.0075 0.0061 ( 38.29%) 0.6188* H 12 s(100.00%) 1.0000 0.0030 28. (1.97861) BD ( 1) C 8- H 9 ( 62.07%) 0.7878* C 8 s( 23.40%)p 3.27( 76.51%)d 0.00( 0.08%) 0.0000 0.4837 0.0038 0.0001 0.4162 0.0085 0.1151 -0.0020 -0.7607 0.0074 0.0022 -0.0196 -0.0061 0.0045 0.0196 ( 37.93%) 0.6159* H 9 s(100.00%) 1.0000 0.0019 29. (1.99111) BD ( 1) C 8- H 10 ( 61.77%) 0.7859* C 8 s( 24.11%)p 3.14( 75.81%)d 0.00( 0.08%) 0.0000 0.4910 0.0037 0.0000 0.4900 0.0079 0.3439 -0.0109 0.6321 -0.0071 0.0104 0.0197 0.0152 0.0035 0.0083 ( 38.23%) 0.6183* H 10 s(100.00%) 1.0000 0.0013 30. (1.97935) BD ( 1) C 8- H 11 ( 61.98%) 0.7873* C 8 s( 23.42%)p 3.27( 76.50%)d 0.00( 0.08%) 0.0000 0.4839 0.0035 0.0002 -0.0641 0.0109 -0.8605 0.0023 0.1423 0.0034 0.0050 -0.0012 -0.0070 -0.0236 -0.0141 ( 38.02%) 0.6166* H 11 s(100.00%) 1.0000 0.0016 ---------------- non-Lewis ---------------------------------------------------- 31. (0.01190) BD*( 1) C 1- C 2 ( 49.71%) 0.7051* C 1 s( 28.72%)p 2.48( 71.22%)d 0.00( 0.06%) 0.0000 -0.5358 0.0137 -0.0007 0.3691 0.0110 -0.2839 0.0036 0.7036 0.0112 0.0060 -0.0152 0.0115 -0.0021 -0.0136 ( 50.29%) -0.7092* C 2 s( 33.28%)p 2.00( 66.66%)d 0.00( 0.05%) 0.0000 -0.5769 0.0040 0.0005 -0.3671 0.0017 0.2622 0.0214 -0.6802 -0.0069 0.0044 -0.0165 0.0101 0.0003 -0.0119 32. (0.01309) BD*( 1) C 1- H 18 ( 37.93%) 0.6159* C 1 s( 23.25%)p 3.30( 76.67%)d 0.00( 0.08%) 0.0000 -0.4822 -0.0046 0.0002 -0.7815 0.0000 0.3489 0.0019 0.1843 -0.0129 0.0179 0.0109 -0.0048 -0.0152 0.0108 ( 62.07%) -0.7878* H 18 s(100.00%) -1.0000 -0.0023 33. (0.00862) BD*( 1) C 1- H 19 ( 37.53%) 0.6126* C 1 s( 24.38%)p 3.10( 75.54%)d 0.00( 0.08%) 0.0000 -0.4938 -0.0044 0.0000 -0.1175 -0.0009 -0.6425 0.0140 -0.5732 -0.0074 -0.0044 -0.0050 -0.0234 0.0137 -0.0032 ( 62.47%) -0.7904* H 19 s(100.00%) -1.0000 -0.0016 34. (0.00722) BD*( 1) C 1- H 20 ( 38.14%) 0.6176* C 1 s( 23.65%)p 3.22( 76.26%)d 0.00( 0.08%) 0.0000 -0.4863 -0.0025 0.0006 0.4877 -0.0083 0.6193 -0.0054 -0.3756 -0.0083 -0.0208 0.0105 0.0148 0.0042 0.0083 ( 61.86%) -0.7865* H 20 s(100.00%) -1.0000 -0.0008 35. (0.01530) BD*( 1) C 2- C 3 ( 50.47%) 0.7104* C 2 s( 37.87%)p 1.64( 62.07%)d 0.00( 0.07%) 0.0000 0.6152 -0.0139 -0.0013 0.1218 -0.0152 0.7122 0.0205 -0.3124 -0.0202 0.0037 0.0011 -0.0140 -0.0203 -0.0078 ( 49.53%) -0.7038* C 3 s( 38.50%)p 1.60( 61.44%)d 0.00( 0.06%) 0.0000 0.6203 -0.0147 -0.0004 0.1919 -0.0153 -0.7398 -0.0309 0.1705 -0.0007 -0.0053 0.0042 -0.0122 -0.0193 -0.0084 36. (0.08583) BD*( 2) C 2- C 3 ( 51.43%) 0.7171* C 2 s( 1.08%)p91.20( 98.85%)d 0.06( 0.07%) 0.0000 0.1039 -0.0073 0.0004 -0.8398 0.0213 0.2576 0.0033 0.4648 -0.0178 -0.0210 0.0065 0.0100 -0.0060 -0.0083 ( 48.57%) -0.6970* C 3 s( 0.80%)p99.99( 99.15%)d 0.07( 0.06%) 0.0000 0.0888 -0.0082 0.0010 -0.8147 0.0215 -0.0050 -0.0077 0.5719 -0.0107 0.0179 -0.0062 -0.0112 -0.0010 0.0081 37. (0.01384) BD*( 1) C 2- H 17 ( 38.75%) 0.6225* C 2 s( 27.74%)p 2.60( 72.17%)d 0.00( 0.09%) 0.0000 -0.5264 -0.0165 -0.0015 0.3789 -0.0056 0.5963 -0.0056 0.4716 -0.0073 -0.0152 -0.0149 -0.0187 0.0082 -0.0003 ( 61.25%) -0.7826* H 17 s(100.00%) -1.0000 -0.0020 38. (0.02307) BD*( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 33.69%)p 1.97( 66.25%)d 0.00( 0.06%) 0.0000 -0.5804 0.0036 0.0004 -0.3169 0.0100 -0.6529 -0.0231 -0.3675 0.0080 -0.0124 -0.0095 -0.0137 0.0125 0.0032 ( 50.00%) -0.7071* C 4 s( 34.21%)p 1.92( 65.73%)d 0.00( 0.06%) 0.0000 -0.5849 0.0036 0.0008 0.2473 0.0198 0.6846 -0.0016 0.3563 0.0130 -0.0095 -0.0067 -0.0161 0.0112 0.0072 39. (0.01514) BD*( 1) C 3- H 16 ( 38.34%) 0.6192* C 3 s( 26.99%)p 2.70( 72.92%)d 0.00( 0.08%) 0.0000 -0.5193 -0.0172 -0.0008 0.4444 -0.0096 -0.1555 0.0020 0.7123 -0.0070 0.0044 -0.0241 0.0075 -0.0043 -0.0128 ( 61.66%) -0.7852* H 16 s(100.00%) -1.0000 -0.0021 40. (0.01612) BD*( 1) C 4- C 5 ( 50.09%) 0.7077* C 4 s( 39.10%)p 1.56( 60.84%)d 0.00( 0.06%) 0.0000 0.6251 -0.0155 -0.0006 0.6947 0.0197 0.1074 0.0214 0.3366 0.0113 0.0047 0.0161 0.0035 0.0165 -0.0081 ( 49.91%) -0.7065* C 5 s( 38.99%)p 1.56( 60.95%)d 0.00( 0.06%) 0.0000 0.6242 -0.0155 0.0002 -0.6945 -0.0284 -0.2212 0.0103 -0.2782 -0.0051 0.0091 0.0150 0.0060 0.0144 -0.0079 41. (0.12487) BD*( 2) C 4- C 5 ( 50.02%) 0.7072* C 4 s( 0.06%)p99.99( 99.89%)d 0.87( 0.05%) 0.0000 0.0244 -0.0036 0.0003 0.3458 -0.0053 0.3486 -0.0098 -0.8702 0.0187 0.0085 -0.0162 0.0007 0.0048 -0.0132 ( 49.98%) -0.7070* C 5 s( 0.03%)p99.99( 99.92%)d 1.45( 0.05%) 0.0000 0.0179 -0.0050 0.0010 0.2498 -0.0101 0.3840 -0.0079 -0.8882 0.0169 -0.0081 0.0153 0.0027 -0.0025 0.0137 42. (0.01482) BD*( 1) C 4- H 15 ( 38.47%) 0.6202* C 4 s( 26.60%)p 2.76( 73.31%)d 0.00( 0.09%) 0.0000 -0.5155 -0.0168 -0.0015 0.5787 -0.0056 -0.6299 0.0091 -0.0369 -0.0020 0.0240 -0.0017 -0.0025 0.0032 0.0160 ( 61.53%) -0.7844* H 15 s(100.00%) -1.0000 -0.0022 43. (0.02020) BD*( 1) C 5- C 6 ( 50.04%) 0.7074* C 5 s( 34.55%)p 1.89( 65.40%)d 0.00( 0.06%) 0.0000 0.5877 -0.0043 -0.0009 0.6700 0.0198 -0.4522 0.0091 0.0046 0.0109 -0.0176 0.0013 0.0021 0.0086 -0.0134 ( 49.96%) -0.7069* C 6 s( 34.18%)p 1.92( 65.76%)d 0.00( 0.06%) 0.0000 0.5846 -0.0052 -0.0004 -0.7186 -0.0001 0.3747 0.0196 -0.0127 0.0138 -0.0178 0.0027 0.0024 0.0115 -0.0112 44. (0.01179) BD*( 1) C 5- H 14 ( 38.48%) 0.6203* C 5 s( 26.41%)p 2.78( 73.50%)d 0.00( 0.09%) 0.0000 -0.5136 -0.0178 -0.0008 -0.0692 0.0018 -0.7730 0.0108 -0.3640 0.0059 -0.0023 -0.0032 -0.0206 0.0187 0.0084 ( 61.52%) -0.7844* H 14 s(100.00%) -1.0000 -0.0016 45. (0.01403) BD*( 1) C 6- C 7 ( 49.60%) 0.7043* C 6 s( 38.78%)p 1.58( 61.16%)d 0.00( 0.06%) 0.0000 -0.6225 0.0162 0.0002 -0.1833 -0.0156 0.6329 0.0163 0.4204 0.0137 0.0089 0.0051 -0.0207 0.0101 0.0001 ( 50.40%) -0.7099* C 7 s( 38.51%)p 1.60( 61.42%)d 0.00( 0.07%) 0.0000 -0.6204 0.0149 0.0016 0.2563 0.0091 -0.5259 -0.0218 -0.5208 -0.0112 0.0102 0.0072 -0.0214 0.0082 -0.0022 46. (0.09524) BD*( 2) C 6- C 7 ( 48.10%) 0.6935* C 6 s( 0.19%)p99.99( 99.76%)d 0.27( 0.05%) 0.0000 -0.0430 0.0040 -0.0003 -0.3664 0.0079 -0.6124 0.0166 0.6985 -0.0112 0.0036 0.0077 -0.0015 -0.0119 -0.0170 ( 51.90%) -0.7204* C 7 s( 0.18%)p99.99( 99.75%)d 0.41( 0.07%) 0.0000 -0.0415 0.0072 -0.0007 -0.3300 0.0128 -0.7171 0.0141 0.6113 -0.0173 -0.0023 -0.0093 0.0000 0.0160 0.0193 47. (0.01602) BD*( 1) C 6- H 13 ( 38.69%) 0.6220* C 6 s( 26.85%)p 2.72( 73.07%)d 0.00( 0.08%) 0.0000 -0.5178 -0.0192 -0.0007 -0.5605 0.0110 -0.2873 0.0033 -0.5777 0.0047 -0.0096 -0.0220 -0.0139 -0.0082 -0.0035 ( 61.31%) -0.7830* H 13 s(100.00%) -1.0000 -0.0025 48. (0.00834) BD*( 1) C 7- C 8 ( 50.45%) 0.7102* C 7 s( 32.93%)p 2.04( 67.02%)d 0.00( 0.05%) 0.0000 0.5738 -0.0069 0.0004 0.7406 0.0050 -0.3468 -0.0142 0.0319 -0.0128 -0.0149 0.0034 0.0021 0.0136 -0.0111 ( 49.55%) -0.7040* C 8 s( 29.08%)p 2.44( 70.86%)d 0.00( 0.06%) 0.0000 0.5391 -0.0127 -0.0002 -0.7624 -0.0108 0.3560 0.0005 -0.0209 -0.0052 -0.0158 0.0012 -0.0007 0.0136 -0.0120 49. (0.01776) BD*( 1) C 7- H 12 ( 38.29%) 0.6188* C 7 s( 28.38%)p 2.52( 71.54%)d 0.00( 0.09%) 0.0000 -0.5324 -0.0190 -0.0010 0.5249 -0.0107 0.2951 -0.0029 0.5939 -0.0026 -0.0089 -0.0223 -0.0135 -0.0075 -0.0061 ( 61.71%) -0.7856* H 12 s(100.00%) -1.0000 -0.0030 50. (0.01054) BD*( 1) C 8- H 9 ( 37.93%) 0.6159* C 8 s( 23.40%)p 3.27( 76.51%)d 0.00( 0.08%) 0.0000 -0.4837 -0.0038 -0.0001 -0.4162 -0.0085 -0.1151 0.0020 0.7607 -0.0074 -0.0022 0.0196 0.0061 -0.0045 -0.0196 ( 62.07%) -0.7878* H 9 s(100.00%) -1.0000 -0.0019 51. (0.00718) BD*( 1) C 8- H 10 ( 38.23%) 0.6183* C 8 s( 24.11%)p 3.14( 75.81%)d 0.00( 0.08%) 0.0000 -0.4910 -0.0037 0.0000 -0.4900 -0.0079 -0.3439 0.0109 -0.6321 0.0071 -0.0104 -0.0197 -0.0152 -0.0035 -0.0083 ( 61.77%) -0.7859* H 10 s(100.00%) -1.0000 -0.0013 52. (0.01010) BD*( 1) C 8- H 11 ( 38.02%) 0.6166* C 8 s( 23.42%)p 3.27( 76.50%)d 0.00( 0.08%) 0.0000 -0.4839 -0.0035 -0.0002 0.0641 -0.0109 0.8605 -0.0023 -0.1423 -0.0034 -0.0050 0.0012 0.0070 0.0236 0.0141 ( 61.98%) -0.7873* H 11 s(100.00%) -1.0000 -0.0016 53. (0.00244) RY ( 1) C 1 s( 0.69%)p99.99( 93.48%)d 8.47( 5.83%) 0.0000 -0.0057 0.0796 0.0225 -0.0048 -0.2763 -0.0202 -0.9146 -0.0004 -0.1467 0.0527 0.0798 0.1988 0.0581 0.0792 54. (0.00065) RY ( 2) C 1 s( 0.15%)p99.99( 42.93%)d99.99( 56.92%) 0.0000 0.0018 0.0386 0.0011 0.0170 0.5986 -0.0009 -0.1298 -0.0138 -0.2317 0.4135 -0.2732 -0.0560 -0.2974 0.4817 55. (0.00035) RY ( 3) C 1 s( 13.74%)p 6.23( 85.63%)d 0.05( 0.63%) 0.0000 -0.0071 0.3700 -0.0219 -0.0141 0.2657 0.0062 -0.1704 -0.0194 0.8695 -0.0150 0.0247 0.0587 -0.0027 0.0445 56. (0.00009) RY ( 4) C 1 s( 10.32%)p 4.21( 43.42%)d 4.48( 46.26%) 57. (0.00003) RY ( 5) C 1 s( 54.25%)p 0.21( 11.45%)d 0.63( 34.30%) 58. (0.00002) RY ( 6) C 1 s( 11.62%)p 0.31( 3.65%)d 7.29( 84.73%) 59. (0.00002) RY ( 7) C 1 s( 46.10%)p 0.27( 12.44%)d 0.90( 41.46%) 60. (0.00000) RY ( 8) C 1 s( 4.33%)p 0.77( 3.35%)d21.31( 92.32%) 61. (0.00000) RY ( 9) C 1 s( 58.49%)p 0.07( 3.89%)d 0.64( 37.62%) 62. (0.00000) RY (10) C 1 s( 0.30%)p 0.23( 0.07%)d99.99( 99.63%) 63. (0.00412) RY ( 1) C 2 s( 1.23%)p73.98( 91.17%)d 6.17( 7.60%) 0.0000 0.0053 0.1103 -0.0115 0.0121 0.5064 0.0199 0.4429 0.0109 0.6771 0.1389 0.0014 0.2300 -0.0288 -0.0546 64. (0.00172) RY ( 2) C 2 s( 1.30%)p69.52( 90.17%)d 6.58( 8.53%) 0.0000 0.0032 0.1094 0.0314 -0.0292 -0.4641 0.0228 -0.4827 -0.0017 0.6723 0.1338 -0.1215 -0.1320 -0.0928 0.1631 65. (0.00164) RY ( 3) C 2 s( 2.64%)p32.78( 86.68%)d 4.04( 10.67%) 0.0000 0.0073 0.1624 0.0022 0.0108 0.6205 0.0170 -0.6933 -0.0251 0.0112 -0.2255 0.0716 -0.0500 0.0585 -0.2117 66. (0.00029) RY ( 4) C 2 s( 33.03%)p 0.03( 1.00%)d 2.00( 65.96%) 0.0000 0.0003 0.5703 -0.0716 0.0014 -0.0792 0.0274 0.0052 -0.0024 -0.0545 -0.0544 0.4552 0.2382 0.4251 0.4605 67. (0.00015) RY ( 5) C 2 s( 38.62%)p 0.15( 5.81%)d 1.44( 55.57%) 0.0000 0.0017 0.4818 -0.3926 -0.0098 0.1560 -0.0035 0.1021 0.0111 -0.1521 0.3559 -0.3433 -0.5445 -0.0821 0.0891 68. (0.00006) RY ( 6) C 2 s( 41.05%)p 0.17( 6.87%)d 1.27( 52.07%) 69. (0.00002) RY ( 7) C 2 s( 37.43%)p 0.15( 5.74%)d 1.52( 56.82%) 70. (0.00000) RY ( 8) C 2 s( 37.73%)p 0.21( 7.88%)d 1.44( 54.39%) 71. (0.00000) RY ( 9) C 2 s( 0.45%)p 4.15( 1.87%)d99.99( 97.68%) 72. (0.00000) RY (10) C 2 s( 6.53%)p 0.47( 3.05%)d13.85( 90.42%) 73. (0.00509) RY ( 1) C 3 s( 0.34%)p99.99( 94.18%)d15.96( 5.48%) 0.0000 0.0076 0.0575 -0.0080 0.0236 0.7391 -0.0023 -0.0219 0.0156 0.6279 -0.0414 0.0971 -0.1056 0.1284 0.1264 74. (0.00242) RY ( 2) C 3 s( 0.59%)p99.99( 93.95%)d 9.21( 5.46%) 0.0000 0.0044 0.0769 -0.0004 -0.0187 -0.3449 -0.0262 0.8115 0.0111 0.4010 -0.2176 0.0199 0.0138 -0.0218 0.0786 75. (0.00089) RY ( 3) C 3 s( 0.11%)p99.99( 77.43%)d99.99( 22.46%) 0.0000 0.0075 -0.0135 0.0288 0.0125 0.4689 -0.0276 0.5703 -0.0161 -0.4775 0.4182 -0.0833 -0.0979 0.0334 -0.1791 76. (0.00040) RY ( 4) C 3 s( 8.87%)p 1.01( 8.94%)d 9.27( 82.20%) 0.0000 0.0023 0.2904 0.0660 0.0013 0.1534 -0.0237 0.0646 0.0136 -0.2468 -0.1587 0.3101 0.7335 0.1593 0.3704 77. (0.00016) RY ( 5) C 3 s( 85.02%)p 0.03( 2.26%)d 0.15( 12.72%) 0.0000 0.0008 0.9004 -0.1989 0.0070 -0.1168 -0.0054 -0.0799 0.0133 0.0483 0.2832 -0.0839 -0.1981 -0.0207 0.0161 78. (0.00006) RY ( 6) C 3 s( 37.05%)p 0.14( 5.28%)d 1.56( 57.67%) 79. (0.00002) RY ( 7) C 3 s( 67.02%)p 0.07( 4.88%)d 0.42( 28.10%) 80. (0.00001) RY ( 8) C 3 s( 0.34%)p33.38( 11.30%)d99.99( 88.36%) 81. (0.00000) RY ( 9) C 3 s( 0.11%)p 6.22( 0.69%)d99.99( 99.20%) 82. (0.00000) RY (10) C 3 s( 0.58%)p 2.29( 1.32%)d99.99( 98.10%) 83. (0.00474) RY ( 1) C 4 s( 0.15%)p99.99( 94.69%)d35.60( 5.16%) 0.0000 0.0064 0.0374 0.0029 0.0091 0.4431 -0.0231 -0.8518 0.0060 0.1558 -0.1672 -0.0823 -0.0866 0.0045 -0.0969 84. (0.00264) RY ( 2) C 4 s( 2.48%)p37.28( 92.49%)d 2.03( 5.03%) 0.0000 0.0044 0.1572 -0.0091 0.0260 -0.1823 0.0140 -0.2421 -0.0042 -0.9122 -0.1663 0.0541 0.0244 0.0822 0.1112 85. (0.00104) RY ( 3) C 4 s( 0.18%)p99.99( 87.22%)d71.58( 12.60%) 0.0000 0.0068 -0.0064 0.0409 0.0105 -0.8142 0.0105 -0.4160 0.0283 0.1878 0.2956 -0.0547 -0.0811 -0.0603 -0.1595 86. (0.00052) RY ( 4) C 4 s( 19.14%)p 0.42( 7.98%)d 3.81( 72.88%) 0.0000 0.0016 0.4375 0.0015 0.0272 -0.1869 -0.0032 -0.0142 0.0013 0.2096 -0.5056 0.0236 0.3553 -0.5119 0.2904 87. (0.00021) RY ( 5) C 4 s( 74.41%)p 0.03( 1.97%)d 0.32( 23.62%) 0.0000 0.0013 0.8131 -0.2881 0.0064 0.1011 -0.0106 0.0959 0.0053 0.0109 0.2831 -0.2198 -0.0809 0.1564 -0.2769 88. (0.00011) RY ( 6) C 4 s( 4.34%)p 1.70( 7.40%)d20.32( 88.25%) 0.0000 0.0005 0.2067 -0.0263 -0.0043 -0.1496 -0.0107 -0.0078 -0.0151 0.2264 -0.3070 0.5332 -0.3735 0.5426 0.2646 89. (0.00004) RY ( 7) C 4 s( 80.85%)p 0.02( 1.68%)d 0.22( 17.47%) 90. (0.00000) RY ( 8) C 4 s( 1.90%)p 0.25( 0.47%)d51.27( 97.62%) 91. (0.00000) RY ( 9) C 4 s( 15.97%)p 0.25( 3.92%)d 5.02( 80.11%) 92. (0.00000) RY (10) C 4 s( 0.60%)p 4.00( 2.40%)d99.99( 97.00%) 93. (0.00577) RY ( 1) C 5 s( 0.42%)p99.99( 95.35%)d10.09( 4.23%) 0.0000 0.0053 0.0637 -0.0102 0.0054 -0.0409 -0.0222 -0.8245 -0.0112 -0.5209 0.0681 -0.0557 0.1053 -0.1530 0.0089 94. (0.00241) RY ( 2) C 5 s( 1.72%)p56.20( 96.40%)d 1.10( 1.89%) 0.0000 0.0080 0.1307 -0.0017 -0.0318 0.8203 -0.0025 -0.3012 -0.0072 0.4463 0.0819 0.0878 0.0040 -0.0516 0.0425 95. (0.00103) RY ( 3) C 5 s( 0.06%)p99.99( 61.72%)d99.99( 38.23%) 0.0000 0.0024 -0.0021 0.0241 -0.0039 0.4766 0.0163 0.3123 -0.0241 -0.5400 0.1006 -0.4833 0.1283 0.3269 -0.1231 96. (0.00038) RY ( 4) C 5 s( 6.69%)p 3.06( 20.49%)d10.88( 72.82%) 0.0000 0.0007 0.2535 0.0519 -0.0182 0.2259 -0.0066 0.2164 -0.0082 -0.3264 -0.6646 0.2328 -0.1111 -0.4661 0.0515 97. (0.00012) RY ( 5) C 5 s( 24.74%)p 0.51( 12.59%)d 2.53( 62.67%) 0.0000 0.0035 0.4689 -0.1659 -0.0127 -0.1602 0.0029 -0.1890 -0.0087 0.2535 -0.3735 -0.4959 -0.2780 0.2070 -0.3482 98. (0.00011) RY ( 6) C 5 s( 66.26%)p 0.07( 4.41%)d 0.44( 29.33%) 0.0000 0.0005 0.8074 -0.1038 0.0089 -0.0792 -0.0146 0.1489 -0.0073 -0.1236 0.3994 0.2848 0.0727 0.1203 0.1816 99. (0.00004) RY ( 7) C 5 s( 88.13%)p 0.01( 0.78%)d 0.13( 11.09%) 100. (0.00001) RY ( 8) C 5 s( 7.63%)p 0.26( 1.96%)d11.85( 90.40%) 101. (0.00000) RY ( 9) C 5 s( 2.31%)p 1.17( 2.70%)d41.20( 94.99%) 102. (0.00000) RY (10) C 5 s( 2.07%)p 1.86( 3.84%)d45.49( 94.09%) 103. (0.00560) RY ( 1) C 6 s( 1.07%)p87.92( 93.83%)d 4.78( 5.10%) 0.0000 0.0016 0.1025 -0.0124 -0.0236 -0.7684 -0.0053 -0.3062 -0.0092 -0.5034 0.1488 0.1429 0.0174 0.0424 0.0795 104. (0.00249) RY ( 2) C 6 s( 1.29%)p73.19( 94.43%)d 3.32( 4.28%) 0.0000 0.0033 0.1135 0.0042 0.0167 -0.4283 -0.0161 0.8468 -0.0208 0.2070 0.0679 0.1062 0.0353 -0.1537 0.0452 105. (0.00083) RY ( 3) C 6 s( 1.08%)p50.65( 54.62%)d41.08( 44.30%) 0.0000 0.0032 0.1005 -0.0261 -0.0049 -0.3231 -0.0223 -0.2286 0.0119 0.6237 0.1301 -0.4670 0.1912 0.3811 0.1618 106. (0.00022) RY ( 4) C 6 s( 13.70%)p 2.56( 35.03%)d 3.74( 51.26%) 0.0000 -0.0026 0.3569 -0.0984 -0.0097 0.2595 0.0105 0.2291 -0.0004 -0.4799 0.1578 -0.4710 0.4168 0.0778 0.2934 107. (0.00020) RY ( 5) C 6 s( 71.77%)p 0.04( 2.92%)d 0.35( 25.31%) 0.0000 0.0026 0.8469 -0.0212 -0.0053 0.1203 -0.0179 -0.0547 -0.0227 0.1042 -0.0572 0.3361 -0.2524 0.2612 -0.0704 108. (0.00010) RY ( 6) C 6 s( 10.07%)p 1.30( 13.10%)d 7.63( 76.82%) 109. (0.00004) RY ( 7) C 6 s( 92.13%)p 0.00( 0.45%)d 0.08( 7.42%) 110. (0.00001) RY ( 8) C 6 s( 3.75%)p 1.19( 4.45%)d24.45( 91.79%) 111. (0.00000) RY ( 9) C 6 s( 1.67%)p 0.77( 1.28%)d58.04( 97.04%) 112. (0.00000) RY (10) C 6 s( 3.47%)p 0.03( 0.12%)d27.80( 96.41%) 113. (0.00393) RY ( 1) C 7 s( 2.18%)p41.18( 89.94%)d 3.61( 7.87%) 0.0000 -0.0040 0.1461 -0.0217 0.0175 0.8005 0.0082 0.1305 0.0105 0.4911 0.1827 0.1704 0.0583 0.0134 0.1129 114. (0.00212) RY ( 2) C 7 s( 3.64%)p24.43( 88.83%)d 2.07( 7.53%) 0.0000 0.0000 0.1902 -0.0129 0.0027 0.4573 0.0313 0.1339 -0.0094 -0.8125 0.0218 -0.2048 0.0824 0.1242 0.1033 115. (0.00174) RY ( 3) C 7 s( 2.67%)p34.29( 91.61%)d 2.14( 5.72%) 0.0000 0.0065 0.1633 0.0030 -0.0191 0.1782 0.0068 -0.9379 0.0197 -0.0616 -0.0552 0.0201 0.0108 -0.2279 -0.0410 116. (0.00025) RY ( 4) C 7 s( 41.09%)p 0.10( 4.19%)d 1.33( 54.72%) 0.0000 0.0001 0.6388 0.0531 0.0055 -0.1778 0.0193 0.0226 0.0241 -0.0937 0.0570 0.6183 -0.2324 0.3050 -0.1209 117. (0.00017) RY ( 5) C 7 s( 2.59%)p 3.65( 9.46%)d33.92( 87.95%) 0.0000 0.0026 -0.0293 0.1583 0.0037 -0.1287 0.0138 -0.2524 -0.0003 0.1187 0.4359 -0.2746 0.1207 0.7062 0.3175 118. (0.00010) RY ( 6) C 7 s( 51.24%)p 0.09( 4.67%)d 0.86( 44.09%) 0.0000 0.0024 -0.3985 0.5946 0.0018 0.0262 -0.0023 -0.0085 0.0083 -0.2142 0.4237 0.4231 -0.0594 -0.2534 0.1211 119. (0.00005) RY ( 7) C 7 s( 25.28%)p 0.33( 8.37%)d 2.62( 66.35%) 120. (0.00001) RY ( 8) C 7 s( 26.89%)p 0.02( 0.64%)d 2.69( 72.47%) 121. (0.00000) RY ( 9) C 7 s( 42.02%)p 0.06( 2.50%)d 1.32( 55.48%) 122. (0.00000) RY (10) C 7 s( 2.41%)p 0.03( 0.06%)d40.55( 97.53%) 123. (0.00260) RY ( 1) C 8 s( 0.34%)p99.99( 93.39%)d18.70( 6.27%) 0.0000 -0.0026 0.0542 -0.0202 -0.0022 -0.1608 -0.0132 -0.6236 -0.0145 -0.7202 0.1167 0.1840 -0.0190 0.1178 0.0317 124. (0.00055) RY ( 2) C 8 s( 0.43%)p45.70( 19.73%)d99.99( 79.84%) 0.0000 -0.0013 0.0657 -0.0005 -0.0117 0.0142 -0.0150 -0.3250 0.0157 0.3015 0.3125 -0.5182 0.2084 0.5948 0.1871 125. (0.00024) RY ( 3) C 8 s( 14.44%)p 5.49( 79.28%)d 0.44( 6.28%) 0.0000 -0.0069 0.3724 0.0751 -0.0192 0.8533 0.0098 -0.2326 -0.0066 0.1003 0.0279 0.2367 -0.0717 -0.0143 -0.0261 126. (0.00005) RY ( 4) C 8 s( 0.44%)p99.99( 81.54%)d40.90( 18.02%) 127. (0.00003) RY ( 5) C 8 s( 65.53%)p 0.01( 0.66%)d 0.52( 33.81%) 128. (0.00001) RY ( 6) C 8 s( 68.40%)p 0.21( 14.12%)d 0.26( 17.49%) 129. (0.00000) RY ( 7) C 8 s( 15.19%)p 0.25( 3.87%)d 5.33( 80.93%) 130. (0.00000) RY ( 8) C 8 s( 3.68%)p 1.29( 4.76%)d24.87( 91.56%) 131. (0.00000) RY ( 9) C 8 s( 30.69%)p 0.03( 0.96%)d 2.23( 68.36%) 132. (0.00000) RY (10) C 8 s( 0.85%)p 2.38( 2.03%)d99.99( 97.12%) 133. (0.00113) RY ( 1) H 9 s(100.00%) -0.0019 1.0000 134. (0.00104) RY ( 1) H 10 s(100.00%) -0.0013 1.0000 135. (0.00106) RY ( 1) H 11 s(100.00%) -0.0016 1.0000 136. (0.00127) RY ( 1) H 12 s(100.00%) -0.0030 1.0000 137. (0.00138) RY ( 1) H 13 s(100.00%) -0.0025 1.0000 138. (0.00127) RY ( 1) H 14 s(100.00%) -0.0016 1.0000 139. (0.00129) RY ( 1) H 15 s(100.00%) -0.0022 1.0000 140. (0.00123) RY ( 1) H 16 s(100.00%) -0.0021 1.0000 141. (0.00117) RY ( 1) H 17 s(100.00%) -0.0020 1.0000 142. (0.00117) RY ( 1) H 18 s(100.00%) -0.0023 1.0000 143. (0.00107) RY ( 1) H 19 s(100.00%) -0.0016 1.0000 144. (0.00089) RY ( 1) H 20 s(100.00%) -0.0008 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 13. BD ( 1) C 2- C 3 108.6 92.6 113.6 82.5 10.7 76.9 282.4 10.9 14. BD ( 2) C 2- C 3 108.6 92.6 64.0 159.3 78.6 54.2 184.1 78.0 16. BD ( 1) C 3- C 4 63.9 66.8 63.2 65.2 1.6 116.8 249.4 2.4 17. BD ( 1) C 3- H 16 145.2 162.1 146.3 161.8 1.0 -- -- -- 18. BD ( 1) C 4- C 5 67.0 13.2 64.5 10.4 3.6 110.9 196.0 3.3 19. BD ( 2) C 4- C 5 67.0 13.2 149.2 44.4 86.1 154.1 59.2 85.9 20. BD ( 1) C 4- H 15 88.5 131.5 87.5 132.0 1.1 -- -- -- 21. BD ( 1) C 5- C 6 89.5 329.6 89.2 327.0 2.7 90.8 151.7 2.1 23. BD ( 1) C 6- C 7 127.0 291.5 123.4 286.4 5.5 48.4 114.5 5.2 24. BD ( 2) C 6- C 7 127.0 291.5 136.0 57.5 83.9 125.8 66.9 83.7 26. BD ( 1) C 7- C 8 88.4 334.9 87.5 335.4 1.0 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 9. BD ( 1) C 1- C 2 32. BD*( 1) C 1- H 18 0.51 0.98 0.020 9. BD ( 1) C 1- C 2 35. BD*( 1) C 2- C 3 1.38 1.19 0.036 9. BD ( 1) C 1- C 2 39. BD*( 1) C 3- H 16 2.12 1.00 0.041 9. BD ( 1) C 1- C 2 73. RY ( 1) C 3 1.47 1.66 0.044 9. BD ( 1) C 1- C 2 74. RY ( 2) C 3 0.78 1.30 0.028 10. BD ( 1) C 1- H 18 36. BD*( 2) C 2- C 3 5.63 0.54 0.049 10. BD ( 1) C 1- H 18 64. RY ( 2) C 2 0.58 1.24 0.024 10. BD ( 1) C 1- H 18 65. RY ( 3) C 2 0.53 1.26 0.023 11. BD ( 1) C 1- H 19 36. BD*( 2) C 2- C 3 0.70 0.54 0.017 11. BD ( 1) C 1- H 19 37. BD*( 1) C 2- H 17 2.75 0.94 0.045 11. BD ( 1) C 1- H 19 65. RY ( 3) C 2 0.61 1.26 0.025 12. BD ( 1) C 1- H 20 35. BD*( 1) C 2- C 3 2.92 1.12 0.051 12. BD ( 1) C 1- H 20 36. BD*( 2) C 2- C 3 1.22 0.54 0.023 13. BD ( 1) C 2- C 3 31. BD*( 1) C 1- C 2 1.18 1.04 0.031 13. BD ( 1) C 2- C 3 34. BD*( 1) C 1- H 20 0.72 1.05 0.025 13. BD ( 1) C 2- C 3 37. BD*( 1) C 2- H 17 1.01 1.07 0.029 13. BD ( 1) C 2- C 3 38. BD*( 1) C 3- C 4 1.81 1.10 0.040 13. BD ( 1) C 2- C 3 39. BD*( 1) C 3- H 16 1.26 1.07 0.033 13. BD ( 1) C 2- C 3 42. BD*( 1) C 4- H 15 0.77 1.07 0.026 13. BD ( 1) C 2- C 3 53. RY ( 1) C 1 1.04 1.42 0.034 13. BD ( 1) C 2- C 3 83. RY ( 1) C 4 0.65 1.70 0.030 13. BD ( 1) C 2- C 3 84. RY ( 2) C 4 0.74 1.38 0.029 13. BD ( 1) C 2- C 3 140. RY ( 1) H 16 0.61 1.21 0.024 13. BD ( 1) C 2- C 3 141. RY ( 1) H 17 0.51 1.20 0.022 14. BD ( 2) C 2- C 3 32. BD*( 1) C 1- H 18 3.42 0.71 0.044 14. BD ( 2) C 2- C 3 34. BD*( 1) C 1- H 20 0.99 0.72 0.024 14. BD ( 2) C 2- C 3 40. BD*( 1) C 4- C 5 1.50 0.93 0.033 14. BD ( 2) C 2- C 3 41. BD*( 2) C 4- C 5 8.64 0.33 0.047 14. BD ( 2) C 2- C 3 42. BD*( 1) C 4- H 15 1.46 0.74 0.029 14. BD ( 2) C 2- C 3 49. BD*( 1) C 7- H 12 0.68 0.75 0.020 14. BD ( 2) C 2- C 3 54. RY ( 2) C 1 0.58 1.76 0.029 14. BD ( 2) C 2- C 3 85. RY ( 3) C 4 0.58 1.13 0.023 15. BD ( 1) C 2- H 17 33. BD*( 1) C 1- H 19 1.90 0.94 0.038 15. BD ( 1) C 2- H 17 35. BD*( 1) C 2- C 3 0.68 1.13 0.025 15. BD ( 1) C 2- H 17 38. BD*( 1) C 3- C 4 5.53 0.97 0.066 15. BD ( 1) C 2- H 17 53. RY ( 1) C 1 0.71 1.30 0.027 15. BD ( 1) C 2- H 17 73. RY ( 1) C 3 1.34 1.60 0.041 16. BD ( 1) C 3- C 4 35. BD*( 1) C 2- C 3 1.79 1.21 0.041 16. BD ( 1) C 3- C 4 37. BD*( 1) C 2- H 17 1.82 1.03 0.039 16. BD ( 1) C 3- C 4 40. BD*( 1) C 4- C 5 1.76 1.21 0.041 16. BD ( 1) C 3- C 4 44. BD*( 1) C 5- H 14 1.61 1.02 0.036 16. BD ( 1) C 3- C 4 63. RY ( 1) C 2 1.68 1.71 0.048 16. BD ( 1) C 3- C 4 93. RY ( 1) C 5 1.18 1.69 0.040 16. BD ( 1) C 3- C 4 94. RY ( 2) C 5 1.15 1.35 0.035 17. BD ( 1) C 3- H 16 31. BD*( 1) C 1- C 2 5.45 0.91 0.063 17. BD ( 1) C 3- H 16 35. BD*( 1) C 2- C 3 0.72 1.12 0.025 17. BD ( 1) C 3- H 16 40. BD*( 1) C 4- C 5 2.48 1.13 0.047 17. BD ( 1) C 3- H 16 41. BD*( 2) C 4- C 5 1.87 0.53 0.028 17. BD ( 1) C 3- H 16 63. RY ( 1) C 2 1.26 1.62 0.040 17. BD ( 1) C 3- H 16 83. RY ( 1) C 4 0.66 1.57 0.029 18. BD ( 1) C 4- C 5 38. BD*( 1) C 3- C 4 1.83 1.10 0.040 18. BD ( 1) C 4- C 5 39. BD*( 1) C 3- H 16 0.61 1.07 0.023 18. BD ( 1) C 4- C 5 42. BD*( 1) C 4- H 15 1.14 1.07 0.031 18. BD ( 1) C 4- C 5 43. BD*( 1) C 5- C 6 1.93 1.11 0.041 18. BD ( 1) C 4- C 5 44. BD*( 1) C 5- H 14 1.19 1.07 0.032 18. BD ( 1) C 4- C 5 47. BD*( 1) C 6- H 13 0.62 1.07 0.023 18. BD ( 1) C 4- C 5 73. RY ( 1) C 3 0.57 1.73 0.028 18. BD ( 1) C 4- C 5 74. RY ( 2) C 3 0.85 1.37 0.030 18. BD ( 1) C 4- C 5 103. RY ( 1) C 6 0.92 1.77 0.036 18. BD ( 1) C 4- C 5 104. RY ( 2) C 6 0.99 1.41 0.033 18. BD ( 1) C 4- C 5 138. RY ( 1) H 14 0.67 1.22 0.025 18. BD ( 1) C 4- C 5 139. RY ( 1) H 15 0.64 1.22 0.025 19. BD ( 2) C 4- C 5 35. BD*( 1) C 2- C 3 1.00 0.91 0.027 19. BD ( 2) C 4- C 5 36. BD*( 2) C 2- C 3 8.14 0.33 0.047 19. BD ( 2) C 4- C 5 39. BD*( 1) C 3- H 16 1.69 0.73 0.031 19. BD ( 2) C 4- C 5 46. BD*( 2) C 6- C 7 11.28 0.32 0.054 19. BD ( 2) C 4- C 5 75. RY ( 3) C 3 0.58 1.24 0.024 19. BD ( 2) C 4- C 5 105. RY ( 3) C 6 0.98 1.50 0.034 20. BD ( 1) C 4- H 15 35. BD*( 1) C 2- C 3 2.67 1.12 0.049 20. BD ( 1) C 4- H 15 36. BD*( 2) C 2- C 3 1.57 0.55 0.026 20. BD ( 1) C 4- H 15 40. BD*( 1) C 4- C 5 0.70 1.13 0.025 20. BD ( 1) C 4- H 15 43. BD*( 1) C 5- C 6 5.93 0.97 0.068 20. BD ( 1) C 4- H 15 44. BD*( 1) C 5- H 14 0.60 0.94 0.021 20. BD ( 1) C 4- H 15 73. RY ( 1) C 3 0.65 1.60 0.029 20. BD ( 1) C 4- H 15 93. RY ( 1) C 5 1.29 1.61 0.041 21. BD ( 1) C 5- C 6 40. BD*( 1) C 4- C 5 1.89 1.21 0.043 21. BD ( 1) C 5- C 6 42. BD*( 1) C 4- H 15 1.51 1.02 0.035 21. BD ( 1) C 5- C 6 45. BD*( 1) C 6- C 7 1.94 1.22 0.043 21. BD ( 1) C 5- C 6 48. BD*( 1) C 7- C 8 2.59 0.99 0.045 21. BD ( 1) C 5- C 6 83. RY ( 1) C 4 1.19 1.66 0.040 21. BD ( 1) C 5- C 6 84. RY ( 2) C 4 0.93 1.34 0.032 21. BD ( 1) C 5- C 6 113. RY ( 1) C 7 1.90 1.72 0.051 22. BD ( 1) C 5- H 14 38. BD*( 1) C 3- C 4 5.94 0.97 0.068 22. BD ( 1) C 5- H 14 40. BD*( 1) C 4- C 5 0.75 1.13 0.026 22. BD ( 1) C 5- H 14 42. BD*( 1) C 4- H 15 0.59 0.94 0.021 22. BD ( 1) C 5- H 14 45. BD*( 1) C 6- C 7 3.39 1.14 0.055 22. BD ( 1) C 5- H 14 83. RY ( 1) C 4 1.22 1.57 0.039 22. BD ( 1) C 5- H 14 103. RY ( 1) C 6 0.78 1.64 0.032 23. BD ( 1) C 6- C 7 43. BD*( 1) C 5- C 6 1.97 1.11 0.042 23. BD ( 1) C 6- C 7 44. BD*( 1) C 5- H 14 0.65 1.07 0.024 23. BD ( 1) C 6- C 7 47. BD*( 1) C 6- H 13 1.35 1.07 0.034 23. BD ( 1) C 6- C 7 48. BD*( 1) C 7- C 8 1.11 1.04 0.030 23. BD ( 1) C 6- C 7 49. BD*( 1) C 7- H 12 1.19 1.09 0.032 23. BD ( 1) C 6- C 7 93. RY ( 1) C 5 1.29 1.74 0.042 23. BD ( 1) C 6- C 7 94. RY ( 2) C 5 0.73 1.40 0.029 23. BD ( 1) C 6- C 7 123. RY ( 1) C 8 1.18 1.37 0.036 23. BD ( 1) C 6- C 7 137. RY ( 1) H 13 0.51 1.23 0.022 24. BD ( 2) C 6- C 7 41. BD*( 2) C 4- C 5 13.44 0.32 0.058 24. BD ( 2) C 6- C 7 50. BD*( 1) C 8- H 9 2.53 0.70 0.038 24. BD ( 2) C 6- C 7 52. BD*( 1) C 8- H 11 2.86 0.70 0.040 24. BD ( 2) C 6- C 7 95. RY ( 3) C 5 1.07 1.43 0.035 25. BD ( 1) C 6- H 13 40. BD*( 1) C 4- C 5 3.26 1.13 0.054 25. BD ( 1) C 6- H 13 45. BD*( 1) C 6- C 7 0.71 1.14 0.025 25. BD ( 1) C 6- H 13 49. BD*( 1) C 7- H 12 4.22 0.95 0.057 25. BD ( 1) C 6- H 13 93. RY ( 1) C 5 0.89 1.61 0.034 25. BD ( 1) C 6- H 13 113. RY ( 1) C 7 0.86 1.64 0.034 26. BD ( 1) C 7- C 8 43. BD*( 1) C 5- C 6 3.28 1.04 0.052 26. BD ( 1) C 7- C 8 45. BD*( 1) C 6- C 7 1.43 1.21 0.037 26. BD ( 1) C 7- C 8 103. RY ( 1) C 6 2.04 1.70 0.053 27. BD ( 1) C 7- H 12 45. BD*( 1) C 6- C 7 0.65 1.15 0.024 27. BD ( 1) C 7- H 12 47. BD*( 1) C 6- H 13 4.07 0.94 0.055 27. BD ( 1) C 7- H 12 51. BD*( 1) C 8- H 10 2.02 0.92 0.039 27. BD ( 1) C 7- H 12 103. RY ( 1) C 6 0.75 1.64 0.031 27. BD ( 1) C 7- H 12 104. RY ( 2) C 6 0.73 1.28 0.027 27. BD ( 1) C 7- H 12 123. RY ( 1) C 8 0.71 1.24 0.027 28. BD ( 1) C 8- H 9 45. BD*( 1) C 6- C 7 1.47 1.14 0.036 28. BD ( 1) C 8- H 9 46. BD*( 2) C 6- C 7 3.50 0.53 0.038 28. BD ( 1) C 8- H 9 114. RY ( 2) C 7 0.87 1.28 0.030 29. BD ( 1) C 8- H 10 49. BD*( 1) C 7- H 12 2.93 0.96 0.047 30. BD ( 1) C 8- H 11 45. BD*( 1) C 6- C 7 1.13 1.14 0.032 30. BD ( 1) C 8- H 11 46. BD*( 2) C 6- C 7 4.14 0.53 0.042 30. BD ( 1) C 8- H 11 115. RY ( 3) C 7 0.56 1.23 0.023 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H12) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.17297 2. CR ( 1) C 2 2.00000 -10.18505 3. CR ( 1) C 3 2.00000 -10.18174 4. CR ( 1) C 4 2.00000 -10.18513 5. CR ( 1) C 5 2.00000 -10.18614 6. CR ( 1) C 6 2.00000 -10.18085 7. CR ( 1) C 7 2.00000 -10.18448 8. CR ( 1) C 8 1.99999 -10.18132 9. BD ( 1) C 1- C 2 1.98847 -0.52767 39(v),73(v),35(g),74(v) 32(g) 10. BD ( 1) C 1- H 18 1.97156 -0.45463 36(v),64(v),65(v) 11. BD ( 1) C 1- H 19 1.98811 -0.45522 37(v),36(v),65(v) 12. BD ( 1) C 1- H 20 1.98357 -0.45774 35(v),36(v) 13. BD ( 1) C 2- C 3 1.98572 -0.59088 38(g),39(g),31(g),53(v) 37(g),42(v),84(v),34(v) 83(v),140(v),141(v) 14. BD ( 2) C 2- C 3 1.92530 -0.26083 41(v),32(v),40(v),42(v) 34(v),49(r),54(v),85(v) 15. BD ( 1) C 2- H 17 1.97961 -0.46804 38(v),33(v),73(v),53(v) 35(g) 16. BD ( 1) C 3- C 4 1.98091 -0.54669 37(v),35(g),40(g),63(v) 44(v),93(v),94(v) 17. BD ( 1) C 3- H 16 1.97197 -0.46398 31(v),40(v),41(v),63(v) 35(g),83(v) 18. BD ( 1) C 4- C 5 1.98335 -0.59753 43(g),38(g),44(g),42(g) 104(v),103(v),74(v),138(v) 139(v),47(v),39(v),73(v) 19. BD ( 2) C 4- C 5 1.89333 -0.25038 46(v),36(v),39(v),35(v) 105(v),75(v) 20. BD ( 1) C 4- H 15 1.97097 -0.46244 43(v),35(v),36(v),93(v) 40(g),73(v),44(v) 21. BD ( 1) C 5- C 6 1.98082 -0.54816 48(v),45(g),113(v),40(g) 42(v),83(v),84(v) 22. BD ( 1) C 5- H 14 1.97562 -0.46260 38(v),45(v),83(v),103(v) 40(g),42(v) 23. BD ( 1) C 6- C 7 1.98544 -0.59697 43(g),47(g),93(v),49(g) 123(v),48(g),94(v),44(v) 137(v) 24. BD ( 2) C 6- C 7 1.90517 -0.25235 41(v),52(v),50(v),95(v) 25. BD ( 1) C 6- H 13 1.97850 -0.46430 49(v),40(v),93(v),113(v) 45(g) 26. BD ( 1) C 7- C 8 1.98771 -0.53003 43(v),103(v),45(g) 27. BD ( 1) C 7- H 12 1.97865 -0.46904 47(v),51(v),103(v),104(v) 123(v),45(g) 28. BD ( 1) C 8- H 9 1.97861 -0.46251 46(v),45(v),114(v) 29. BD ( 1) C 8- H 10 1.99111 -0.46480 49(v) 30. BD ( 1) C 8- H 11 1.97935 -0.46309 46(v),45(v),115(v) ------ non-Lewis ---------------------------------- 31. BD*( 1) C 1- C 2 0.01190 0.44821 32. BD*( 1) C 1- H 18 0.01309 0.45056 33. BD*( 1) C 1- H 19 0.00862 0.47149 34. BD*( 1) C 1- H 20 0.00722 0.45771 35. BD*( 1) C 2- C 3 0.01530 0.66056 36. BD*( 2) C 2- C 3 0.08583 0.08331 37. BD*( 1) C 2- H 17 0.01384 0.48359 38. BD*( 1) C 3- C 4 0.02307 0.50637 39. BD*( 1) C 3- H 16 0.01514 0.47680 40. BD*( 1) C 4- C 5 0.01612 0.66554 41. BD*( 2) C 4- C 5 0.12487 0.06451 42. BD*( 1) C 4- H 15 0.01482 0.47561 43. BD*( 1) C 5- C 6 0.02020 0.51109 44. BD*( 1) C 5- H 14 0.01179 0.47739 45. BD*( 1) C 6- C 7 0.01403 0.67639 46. BD*( 2) C 6- C 7 0.09524 0.06893 47. BD*( 1) C 6- H 13 0.01602 0.47310 48. BD*( 1) C 7- C 8 0.00834 0.44211 49. BD*( 1) C 7- H 12 0.01776 0.49052 50. BD*( 1) C 8- H 9 0.01054 0.44788 51. BD*( 1) C 8- H 10 0.00718 0.45569 52. BD*( 1) C 8- H 11 0.01010 0.44806 53. RY ( 1) C 1 0.00244 0.83282 54. RY ( 2) C 1 0.00065 1.49488 55. RY ( 3) C 1 0.00035 0.66843 56. RY ( 4) C 1 0.00009 1.40493 57. RY ( 5) C 1 0.00003 1.96438 58. RY ( 6) C 1 0.00002 1.91129 59. RY ( 7) C 1 0.00002 2.12159 60. RY ( 8) C 1 0.00000 2.00989 61. RY ( 9) C 1 0.00000 3.26932 62. RY (10) C 1 0.00000 2.09182 63. RY ( 1) C 2 0.00412 1.16050 64. RY ( 2) C 2 0.00172 0.78069 65. RY ( 3) C 2 0.00164 0.80338 66. RY ( 4) C 2 0.00029 1.89855 67. RY ( 5) C 2 0.00015 1.83650 68. RY ( 6) C 2 0.00006 2.51947 69. RY ( 7) C 2 0.00002 2.31660 70. RY ( 8) C 2 0.00000 2.85117 71. RY ( 9) C 2 0.00000 2.09717 72. RY (10) C 2 0.00000 1.96709 73. RY ( 1) C 3 0.00509 1.13257 74. RY ( 2) C 3 0.00242 0.77114 75. RY ( 3) C 3 0.00089 0.99399 76. RY ( 4) C 3 0.00040 2.04532 77. RY ( 5) C 3 0.00016 1.14769 78. RY ( 6) C 3 0.00006 2.77243 79. RY ( 7) C 3 0.00002 3.32726 80. RY ( 8) C 3 0.00001 2.11781 81. RY ( 9) C 3 0.00000 2.19252 82. RY (10) C 3 0.00000 1.94893 83. RY ( 1) C 4 0.00474 1.11040 84. RY ( 2) C 4 0.00264 0.79399 85. RY ( 3) C 4 0.00104 0.86421 86. RY ( 4) C 4 0.00052 1.87236 87. RY ( 5) C 4 0.00021 1.26389 88. RY ( 6) C 4 0.00011 2.03154 89. RY ( 7) C 4 0.00004 3.92339 90. RY ( 8) C 4 0.00000 2.31949 91. RY ( 9) C 4 0.00000 2.39138 92. RY (10) C 4 0.00000 1.83780 93. RY ( 1) C 5 0.00577 1.14719 94. RY ( 2) C 5 0.00241 0.80294 95. RY ( 3) C 5 0.00103 1.17391 96. RY ( 4) C 5 0.00038 1.78964 97. RY ( 5) C 5 0.00012 1.71008 98. RY ( 6) C 5 0.00011 1.38716 99. RY ( 7) C 5 0.00004 4.07031 100. RY ( 8) C 5 0.00001 2.40542 101. RY ( 9) C 5 0.00000 2.12556 102. RY (10) C 5 0.00000 1.87252 103. RY ( 1) C 6 0.00560 1.17277 104. RY ( 2) C 6 0.00249 0.81482 105. RY ( 3) C 6 0.00083 1.25249 106. RY ( 4) C 6 0.00022 1.46516 107. RY ( 5) C 6 0.00020 1.46364 108. RY ( 6) C 6 0.00010 1.95364 109. RY ( 7) C 6 0.00004 3.92592 110. RY ( 8) C 6 0.00001 2.45662 111. RY ( 9) C 6 0.00000 2.11340 112. RY (10) C 6 0.00000 1.89030 113. RY ( 1) C 7 0.00393 1.17549 114. RY ( 2) C 7 0.00212 0.81406 115. RY ( 3) C 7 0.00174 0.77019 116. RY ( 4) C 7 0.00025 1.81295 117. RY ( 5) C 7 0.00017 1.92467 118. RY ( 6) C 7 0.00010 2.47264 119. RY ( 7) C 7 0.00005 1.81261 120. RY ( 8) C 7 0.00001 2.67593 121. RY ( 9) C 7 0.00000 2.80052 122. RY (10) C 7 0.00000 2.08254 123. RY ( 1) C 8 0.00260 0.77063 124. RY ( 2) C 8 0.00055 1.79924 125. RY ( 3) C 8 0.00024 0.78109 126. RY ( 4) C 8 0.00005 0.85311 127. RY ( 5) C 8 0.00003 2.75334 128. RY ( 6) C 8 0.00001 1.55904 129. RY ( 7) C 8 0.00000 2.43301 130. RY ( 8) C 8 0.00000 1.99728 131. RY ( 9) C 8 0.00000 2.74191 132. RY (10) C 8 0.00000 1.90046 133. RY ( 1) H 9 0.00113 0.65879 134. RY ( 1) H 10 0.00104 0.67109 135. RY ( 1) H 11 0.00106 0.66650 136. RY ( 1) H 12 0.00127 0.70150 137. RY ( 1) H 13 0.00138 0.62967 138. RY ( 1) H 14 0.00127 0.61968 139. RY ( 1) H 15 0.00129 0.62551 140. RY ( 1) H 16 0.00123 0.61932 141. RY ( 1) H 17 0.00117 0.61350 142. RY ( 1) H 18 0.00117 0.74760 143. RY ( 1) H 19 0.00107 0.72837 144. RY ( 1) H 20 0.00089 0.66257 ------------------------------- Total Lewis 59.36381 ( 98.9397%) Valence non-Lewis 0.56101 ( 0.9350%) Rydberg non-Lewis 0.07518 ( 0.1253%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.06652031 1 1 0 51 0 2.000 1.214 2 40/97 0.06121390 46 96 0 0 0 0.221 0.083 QPNRT(40/97): D(0)=0.06652031; D(w)=0.06121390; dbmax=0.221; dbrms=0.083 Timing(sec): search=1.81; Gram matrix=0.19; minimize=0.02; other=0.15 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3. C 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 0 0 1 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 6. C 0 0 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 8. C 0 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 1 1 1 2. C 0 0 0 3. C 0 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. C 0 0 0 8. C 0 0 0 9. H 0 0 0 10. H 0 0 0 11. H 0 0 0 12. H 0 0 0 13. H 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. H 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 32.62 2 7.47 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 3 6.79 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 4 5.25 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 5 4.58 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 6 3.30 C 1- C 2, ( C 1- H 18), ( C 2- C 3), C 3 7 2.33 C 6- C 7, ( C 6- H 13), ( C 7- H 12), H 13 8 2.15 C 1- C 2, ( C 1- H 18), ( C 2- C 3), H 18 9 2.15 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 17 10 2.07 C 6- C 7, ( C 6- H 13), ( C 7- H 12), H 12 11 1.91 ( C 1- C 2), C 2- C 3, ( C 3- H 16), C 1 12 1.81 ( C 1- C 2), C 2- C 3, ( C 3- H 16), H 16 13 1.62 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 19 14 1.57 C 7- C 8, ( C 7- H 12), ( C 8- H 10), H 10 15 1.56 C 4- C 5, ( C 4- H 15), ( C 5- C 6), H 15 16 1.54 C 1- C 2, ( C 1- H 20), ( C 2- C 3), C 3 17 1.45 ( C 3- C 4), C 4- C 5, ( C 5- H 14), C 3 18 1.41 ( C 3- C 4), C 4- C 5, ( C 5- H 14), H 14 19 1.29 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 20 1.29 C 2- C 3, ( C 2- H 17), ( C 3- C 4), C 4 21 1.28 ( C 6- C 7), C 7- C 8, ( C 8- H 11), C 6 22 1.28 C 7- C 8, ( C 7- H 12), ( C 8- H 10), H 12 23 1.24 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 24 1.18 ( C 2- C 3), C 3- C 4, ( C 4- H 15), C 2 25 1.08 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 26 1.08 ( C 6- C 7), C 7- C 8, ( C 8- H 11), H 11 27 1.05 ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 28 0.97 ( C 3- C 4), ( C 4- C 5), C 3, C 4 29 0.96 ( C 4- C 5), ( C 5- C 6), C 5, C 6 30 0.92 ( C 5- C 6), ( C 6- C 7), C 5, C 6 31 0.78 ( C 6- C 7), ( C 7- C 8), C 7, C 8 32 0.67 C 5- C 6, ( C 5- H 14), ( C 6- C 7), C 7 33 0.59 ( C 2- C 3), C 3- C 4, ( C 4- H 15), C 2 34 0.57 ( C 6- C 7), ( C 7- C 8), C 6, C 7 35 0.50 ( C 1- C 2), ( C 2- C 3), C 1, C 2 36 0.44 ( C 3- C 4), ( C 4- C 5), C 4, C 5 37 0.42 ( C 2- C 3), ( C 3- C 4), C 3, C 4 38 0.37 C 4- C 5, ( C 4- H 15), ( C 5- C 6), C 6 39 0.32 ( C 4- C 5), C 5- C 6, ( C 6- H 13), C 4 40 0.17 ( C 4- C 5), ( C 5- C 6), C 4, C 5 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0240 1.0654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0542 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0654 0.0752 1.8550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0112 --- 1.7857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0542 --- 0.0692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.8550 0.0768 1.0562 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.7857 --- 1.0389 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0692 --- 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0562 0.1039 1.7786 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.0389 --- 1.7417 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0173 --- 0.0369 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.7786 0.0836 1.0890 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.7417 --- 1.0750 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0369 --- 0.0140 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0890 0.0534 1.8491 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.0750 --- 1.8077 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0140 --- 0.0414 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.8491 0.0949 1.0377 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.8077 --- 0.9984 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0414 --- 0.0394 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0377 0.0185 0.9770 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 --- 0.7412 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0394 --- 0.2358 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9770 0.0105 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7412 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2358 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9716 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7428 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2288 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9765 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7424 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2340 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9276 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7103 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2173 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9529 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7373 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2156 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.9647 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7423 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2224 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9630 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7408 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2222 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.9628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9455 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7172 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2283 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9495 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7358 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2137 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9628 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7383 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2246 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9630 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7408 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2222 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.9647 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7423 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2224 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.9529 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7373 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2156 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.9276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.9716 0.9765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7428 0.7424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2288 0.2340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0141 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0215 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0215 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.9624 0.9846 c 0.7223 0.7510 i 0.2400 0.2336 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0162 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0000 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9579 3.2017 0.7561 7.9638 2. C 3.8698 3.5327 0.3371 7.8900 3. C 3.8740 3.5629 0.3111 7.9016 4. C 3.7978 3.5214 0.2764 7.8034 5. C 3.8322 3.5590 0.2733 7.8316 6. C 3.8910 3.6200 0.2710 7.8888 7. C 3.8145 3.5164 0.2981 7.8187 8. C 3.9628 3.2248 0.7380 7.9627 9. H 0.9770 0.7412 0.2358 1.9752 10. H 0.9716 0.7428 0.2288 1.9745 11. H 0.9765 0.7424 0.2340 1.9745 12. H 0.9276 0.7103 0.2173 1.9221 13. H 0.9529 0.7373 0.2156 1.9524 14. H 0.9647 0.7423 0.2224 1.9576 15. H 0.9630 0.7408 0.2222 1.9572 16. H 0.9628 0.7383 0.2246 1.9618 17. H 0.9495 0.7358 0.2137 1.9419 18. H 0.9455 0.7172 0.2283 1.9340 19. H 0.9624 0.7223 0.2400 1.9571 20. H 0.9846 0.7510 0.2336 1.9692 $NRTSTR STR ! Wgt=32.62%; rhoNL=0.63619; D(0)=0.06652 BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=7.47%; rhoNL=2.08601; D(0)=0.12039 LONE 7 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 S 4 5 S 4 15 D 5 6 S 5 14 S 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=6.79%; rhoNL=2.04306; D(0)=0.11914 LONE 4 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 S 4 5 S 4 15 D 5 6 S 5 14 S 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=5.25%; rhoNL=2.15429; D(0)=0.12234 LONE 2 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 17 D 3 4 S 3 16 S 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=4.58%; rhoNL=2.12417; D(0)=0.12148 LONE 5 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 17 D 3 4 S 3 16 S 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=3.30%; rhoNL=2.17225; D(0)=0.12285 LONE 3 1 END BOND D 1 2 S 1 19 S 1 20 S 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=2.33%; rhoNL=2.47691; D(0)=0.13118 LONE 13 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 T 6 7 S 7 8 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=2.15%; rhoNL=2.44741; D(0)=0.13039 LONE 18 1 END BOND D 1 2 S 1 19 S 1 20 S 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=2.15%; rhoNL=2.50281; D(0)=0.13186 LONE 17 1 END BOND D 1 2 S 1 18 S 1 20 D 2 3 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=2.07%; rhoNL=2.48367; D(0)=0.13136 LONE 12 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 T 6 7 S 7 8 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.91%; rhoNL=2.32850; D(0)=0.12719 LONE 1 1 END BOND S 1 18 S 1 19 S 1 20 T 2 3 S 2 17 S 3 4 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.81%; rhoNL=2.56597; D(0)=0.13351 LONE 16 1 END BOND S 1 18 S 1 19 S 1 20 T 2 3 S 2 17 S 3 4 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.62%; rhoNL=2.52685; D(0)=0.13249 LONE 19 1 END BOND D 1 2 S 1 18 S 1 20 D 2 3 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.57%; rhoNL=2.51195; D(0)=0.13210 LONE 10 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 D 7 8 S 8 9 S 8 11 END END STR ! Wgt=1.56%; rhoNL=2.55889; D(0)=0.13333 LONE 15 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 T 4 5 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.54%; rhoNL=2.35007; D(0)=0.12778 LONE 3 1 END BOND D 1 2 S 1 18 S 1 19 S 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.45%; rhoNL=2.33605; D(0)=0.12740 LONE 3 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 16 T 4 5 S 4 15 S 5 6 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.41%; rhoNL=2.56130; D(0)=0.13339 LONE 14 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 16 T 4 5 S 4 15 S 5 6 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.29%; rhoNL=2.52989; D(0)=0.13257 LONE 5 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 14 T 6 7 S 6 13 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.29%; rhoNL=2.34105; D(0)=0.12753 LONE 4 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 T 2 3 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.28%; rhoNL=2.18010; D(0)=0.12307 LONE 6 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 9 S 8 10 END END STR ! Wgt=1.28%; rhoNL=2.50896; D(0)=0.13202 LONE 12 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 D 7 8 S 8 9 S 8 11 END END STR ! Wgt=1.24%; rhoNL=2.17909; D(0)=0.12304 LONE 6 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 10 S 8 11 END END STR ! Wgt=1.18%; rhoNL=2.36602; D(0)=0.12821 LONE 2 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 17 D 3 4 S 3 16 D 4 5 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.08%; rhoNL=2.51620; D(0)=0.13221 LONE 8 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 14 T 6 7 S 6 13 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.08%; rhoNL=2.45572; D(0)=0.13062 LONE 11 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 9 S 8 10 END END STR ! Wgt=1.05%; rhoNL=2.45636; D(0)=0.13063 LONE 9 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 10 S 8 11 END END $END NBO analysis completed in 2.80 CPU seconds (2 wall seconds) Maximum scratch memory used by NBO was 54096261 words (412.72 MB) Maximum scratch memory used by G16NBO was 40516 words (0.31 MB) Opening RunExU unformatted file "/scratch/webmo-13362/557179/Gau-12329.EUF" Read unf file /scratch/webmo-13362/557179/Gau-12329.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C8H122 E,4Z,6Z-octa-2,4,6-triene reactive conformer NAtoms= 20 NBasis= 144 NBsUse= 144 ICharg= 0 Multip= 1 NE= 60 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 NRI=1 N= 20 Recovered energy= -312.019278204 dipole= 0.126895760447 -0.158535501013 -0.025889205790 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-31G(d)\C8H12\BESSELMAN\21-Jan-2021\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 8H122 E,4Z,6Z-octa-2,4,6-triene reactive conformer\\0,1\C\C,1,1.497310 695\C,2,1.345612653,1,126.8901184\C,3,1.467465782,2,128.7274788,1,-2.0 3509907,0\C,4,1.353811945,3,131.5207463,2,49.62035309,0\C,5,1.46475906 3,4,132.0472327,3,6.56746268,0\C,6,1.344544998,5,128.5719184,4,19.5796 4608,0\C,7,1.50034291,6,124.2575522,5,175.9188065,0\H,8,1.099186049,7, 111.1680024,6,-118.8581148,0\H,8,1.095499956,7,111.6697324,6,1.8268908 4,0\H,8,1.098940845,7,111.47033,6,122.7698757,0\H,7,1.088595714,6,119. 2058114,5,-2.40360959,0\H,6,1.091908558,5,114.0900545,4,-164.8602391,0 \H,5,1.090752314,4,114.9760166,3,-176.6099497,0\H,4,1.092166078,5,115. 1881613,6,-171.5566596,0\H,3,1.09199268,2,116.8291792,1,-175.3168688,0 \H,2,1.09021762,3,117.1062374,4,177.2144615,0\H,1,1.10056152,2,111.158 8692,3,-100.3849596,0\H,1,1.093518991,2,111.6800779,3,18.94053777,0\H, 1,1.096818012,2,110.7953488,3,140.635004,0\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-312.0192782\RMSD=8.532e-09\Dipole=-0.1187464,0.14218,-0.0 871231\Quadrupole=0.954486,-0.7031081,-0.2513779,-0.6700136,-0.6165999 ,-1.3203628\PG=C01 [X(C8H12)]\\@ The archive entry for this job was punched. THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 3 minutes 1.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.6 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 07:05:33 2021.