Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265159/Gau-9316.inp" -scrdir="/scratch/webmo-13362/265159/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9317. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 1-Jun-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ---------------------- cis Benzylideneacetone ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 5 B9 6 A8 7 D7 0 H 10 B10 5 A9 6 D8 0 H 9 B11 10 A10 5 D9 0 H 8 B12 7 A11 6 D10 0 H 7 B13 8 A12 9 D11 0 H 6 B14 7 A13 8 D12 0 H 4 B15 5 A14 6 D13 0 H 3 B16 4 A15 5 D14 0 O 2 B17 3 A16 4 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.51582 B2 1.48182 B3 1.35717 B4 1.46766 B5 1.4097 B6 1.39217 B7 1.39701 B8 1.39634 B9 1.40667 B10 1.08211 B11 1.08756 B12 1.0875 B13 1.08748 B14 1.08904 B15 1.09214 B16 1.08966 B17 1.23362 B18 1.09052 B19 1.09482 B20 1.09525 A1 114.53214 A2 130.29547 A3 133.38882 A4 116.17982 A5 121.08315 A6 119.89562 A7 119.50005 A8 118.54095 A9 119.44062 A10 119.19374 A11 120.21391 A12 120.24235 A13 119.63244 A14 112.55571 A15 115.51739 A16 124.85418 A17 109.19637 A18 110.50663 A19 110.27308 D1 151.59629 D2 1.94026 D3 -152.365 D4 -179.98058 D5 1.57006 D6 -0.25336 D7 -2.30656 D8 -178.6701 D9 -179.81801 D10 179.45949 D11 -179.39282 D12 -179.51192 D13 23.65534 D14 175.39726 D15 -28.6867 D16 -178.94366 D17 -58.01942 D18 60.58356 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 1.515825 3 6 0 1.348058 0.000000 2.131084 4 6 0 1.768493 0.492398 3.323853 5 6 0 1.082284 1.154348 4.439637 6 6 0 1.861952 2.038541 5.212661 7 6 0 1.314213 2.720624 6.295662 8 6 0 -0.020234 2.507655 6.649958 9 6 0 -0.794415 1.613488 5.907747 10 6 0 -0.255607 0.934785 4.814539 11 1 0 -0.860986 0.242427 4.244343 12 1 0 -1.829434 1.431313 6.187643 13 1 0 -0.450907 3.031090 7.500370 14 1 0 1.930923 3.406862 6.871301 15 1 0 2.904920 2.201826 4.945137 16 1 0 2.849583 0.439077 3.469322 17 1 0 2.133415 -0.372294 1.473835 18 8 0 -1.061670 -0.005000 2.144029 19 1 0 -1.029705 0.018986 -0.358569 20 1 0 0.543105 0.869805 -0.383531 21 1 0 0.504613 -0.894943 -0.379499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515825 0.000000 3 C 2.521662 1.481824 0.000000 4 C 3.797107 2.576623 1.357173 0.000000 5 C 4.713198 3.324535 2.594720 1.467663 0.000000 6 C 5.898674 4.614013 3.730396 2.442722 1.409697 7 C 6.983145 5.654714 4.974601 3.742060 2.439640 8 C 7.107087 5.713849 5.346100 4.280629 2.816470 9 C 6.175428 4.745885 4.632140 3.808130 2.426552 10 C 4.911104 3.438120 3.262897 2.552417 1.406667 11 H 4.337570 2.871389 3.066677 2.797132 2.155467 12 H 6.609267 5.217410 5.347970 4.693393 3.407394 13 H 8.102245 6.723512 6.422851 5.367867 3.903963 14 H 7.908853 6.634478 5.866524 4.594005 3.421549 15 H 6.143368 5.004675 3.897531 2.615755 2.162115 16 H 4.510998 3.482680 2.058700 1.092135 2.139269 17 H 2.619590 2.166062 1.089662 2.074470 3.497355 18 O 2.392494 1.233615 2.409767 3.106318 3.348200 19 H 1.090516 2.138693 3.442744 4.649114 5.363984 20 H 1.094815 2.158490 2.779892 3.922844 4.861546 21 H 1.095252 2.155878 2.795595 4.151737 5.268526 6 7 8 9 10 6 C 0.000000 7 C 1.392173 0.000000 8 C 2.414232 1.397008 0.000000 9 C 2.778507 2.412994 1.396340 0.000000 10 C 2.420916 2.801300 2.428597 1.395012 0.000000 11 H 3.402654 3.883408 3.409561 2.156654 1.082112 12 H 3.865960 3.399487 2.155331 1.087563 2.146832 13 H 3.401189 2.159482 1.087504 2.159639 3.412672 14 H 2.151313 1.087481 2.159764 3.401778 3.888747 15 H 1.089042 2.150213 3.399481 3.867536 3.407547 16 H 2.563773 3.943478 4.757238 4.539150 3.420166 17 H 4.456976 5.786817 6.302742 5.672310 4.310009 18 O 4.705330 5.505443 5.263214 4.105668 2.943562 19 H 6.593853 7.554574 7.505462 6.470280 5.310269 20 H 5.867084 6.973648 7.243609 6.474736 5.259476 21 H 6.459099 7.634498 7.827286 6.892690 5.559125 11 12 13 14 15 11 H 0.000000 12 H 2.475431 0.000000 13 H 4.306567 2.486539 0.000000 14 H 4.970847 4.302379 2.491997 0.000000 15 H 4.302604 4.954959 4.298659 2.472022 0.000000 16 H 3.795741 5.501545 5.819031 4.607076 2.299647 17 H 4.125534 6.416943 7.387887 6.592091 4.389903 18 O 2.124339 4.359275 6.187186 6.553131 5.333865 19 H 4.611420 6.744414 8.436273 8.515518 6.955240 20 H 4.876709 7.008892 8.234993 7.809948 5.978892 21 H 4.953624 7.347557 8.855456 8.550672 6.610840 16 17 18 19 20 16 H 0.000000 17 H 2.270063 0.000000 18 O 4.153493 3.285213 0.000000 19 H 5.466086 3.676429 2.502917 0.000000 20 H 4.511080 2.742572 3.119158 1.788365 0.000000 21 H 4.700204 2.522103 3.100554 1.786011 1.765173 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -3.861155 -0.086154 0.620836 2 6 0 -2.481838 -0.267888 0.019020 3 6 0 -1.816331 0.992609 -0.386012 4 6 0 -0.497493 1.303849 -0.461610 5 6 0 0.733610 0.542123 -0.220374 6 6 0 1.858220 1.289567 0.184380 7 6 0 3.078544 0.670383 0.440440 8 6 0 3.209612 -0.709367 0.265106 9 6 0 2.109409 -1.455846 -0.161613 10 6 0 0.880473 -0.844016 -0.409479 11 1 0 0.032212 -1.428424 -0.740971 12 1 0 2.208786 -2.527929 -0.315093 13 1 0 4.162858 -1.197077 0.455174 14 1 0 3.930154 1.264880 0.762850 15 1 0 1.763030 2.366572 0.314810 16 1 0 -0.302108 2.352307 -0.696812 17 1 0 -2.504457 1.819912 -0.557524 18 8 0 -1.995453 -1.394395 -0.108333 19 1 0 -4.260405 -1.060862 0.903270 20 1 0 -3.813347 0.564695 1.499887 21 1 0 -4.531400 0.389527 -0.103095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7788693 0.6094689 0.5215866 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 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 **** 10 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 **** 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 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+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 **** 21 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 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 538.9545186553 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.63D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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(RHF) = -459.347389329 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 1 NPSUse= 9 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 2: I= 2 to 2 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 3: I= 3 to 3 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 4: I= 4 to 4 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 5: I= 5 to 5 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 6: I= 6 to 6 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 7: I= 7 to 7 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 8: I= 8 to 8 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 9: I= 9 to 9 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 10: I= 10 to 10 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 11: I= 11 to 11 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 12: I= 12 to 12 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 13: I= 13 to 13 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 14: I= 14 to 14 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 15: I= 15 to 15 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 16: I= 16 to 16 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 17: I= 17 to 17 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 18: I= 18 to 18 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 19: I= 19 to 19 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 20: I= 20 to 20 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 21: I= 21 to 21 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 22: I= 22 to 22 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 23: I= 23 to 23 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 24: I= 24 to 24 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 25: I= 25 to 25 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 26: I= 26 to 27 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 27: I= 28 to 28 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7003735592D-01 E2= -0.1913037403D+00 alpha-beta T2 = 0.3747029660D+00 E2= -0.1060241443D+01 beta-beta T2 = 0.7003735592D-01 E2= -0.1913037403D+00 ANorm= 0.1230763047D+01 E2 = -0.1442848924D+01 EUMP2 = -0.46079023825310D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54895 -11.33626 -11.27040 -11.24636 -11.24202 Alpha occ. eigenvalues -- -11.24152 -11.23987 -11.23553 -11.23284 -11.23188 Alpha occ. eigenvalues -- -11.23005 -1.36918 -1.15384 -1.08234 -1.02688 Alpha occ. eigenvalues -- -1.01042 -0.98336 -0.87220 -0.82273 -0.80204 Alpha occ. eigenvalues -- -0.72192 -0.69257 -0.66163 -0.64234 -0.62385 Alpha occ. eigenvalues -- -0.60518 -0.59990 -0.58298 -0.57812 -0.55460 Alpha occ. eigenvalues -- -0.53833 -0.50817 -0.49744 -0.48924 -0.48366 Alpha occ. eigenvalues -- -0.40927 -0.40125 -0.33052 -0.30982 Alpha virt. eigenvalues -- 0.07555 0.14594 0.16084 0.22852 0.24228 Alpha virt. eigenvalues -- 0.24790 0.26296 0.29957 0.30548 0.31567 Alpha virt. eigenvalues -- 0.32533 0.33908 0.35650 0.37131 0.38664 Alpha virt. eigenvalues -- 0.39012 0.43689 0.47289 0.48328 0.49443 Alpha virt. eigenvalues -- 0.50785 0.54599 0.57887 0.62320 0.66598 Alpha virt. eigenvalues -- 0.72385 0.74223 0.74844 0.75811 0.76485 Alpha virt. eigenvalues -- 0.77563 0.78996 0.79686 0.81833 0.82936 Alpha virt. eigenvalues -- 0.83235 0.83907 0.84198 0.84283 0.85701 Alpha virt. eigenvalues -- 0.87542 0.89045 0.91814 0.92809 0.94974 Alpha virt. eigenvalues -- 0.96776 0.99604 1.01232 1.07875 1.09589 Alpha virt. eigenvalues -- 1.10646 1.11264 1.11357 1.12584 1.13752 Alpha virt. eigenvalues -- 1.15899 1.16791 1.18492 1.19710 1.20305 Alpha virt. eigenvalues -- 1.21240 1.21981 1.23647 1.24655 1.26876 Alpha virt. eigenvalues -- 1.29331 1.30690 1.35016 1.37656 1.39790 Alpha virt. eigenvalues -- 1.43421 1.44898 1.49037 1.50790 1.57262 Alpha virt. eigenvalues -- 1.58312 1.64101 1.67711 1.68347 1.70751 Alpha virt. eigenvalues -- 1.71196 1.75068 1.75775 1.77263 1.79541 Alpha virt. eigenvalues -- 1.81010 1.84593 1.95081 1.99585 2.06382 Alpha virt. eigenvalues -- 2.08835 2.10638 2.12010 2.15844 2.17956 Alpha virt. eigenvalues -- 2.18918 2.21464 2.23140 2.26300 2.28326 Alpha virt. eigenvalues -- 2.29189 2.32014 2.34143 2.37687 2.41679 Alpha virt. eigenvalues -- 2.44163 2.46270 2.46694 2.47931 2.50870 Alpha virt. eigenvalues -- 2.54249 2.60136 2.61497 2.63078 2.63957 Alpha virt. eigenvalues -- 2.69561 2.71846 2.74783 2.86126 2.88365 Alpha virt. eigenvalues -- 2.88982 2.92032 2.98070 3.01413 3.04147 Alpha virt. eigenvalues -- 3.08400 3.10072 3.10630 3.12599 3.26175 Alpha virt. eigenvalues -- 3.26998 3.35193 3.43198 3.61106 3.79644 Alpha virt. eigenvalues -- 4.40426 4.50642 4.52446 4.54286 4.59421 Alpha virt. eigenvalues -- 4.62213 4.70838 4.75577 4.83709 4.96912 Alpha virt. eigenvalues -- 5.15443 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.54895 -11.33626 -11.27040 -11.24636 -11.24202 1 1 C 1S 0.00000 0.00294 0.00001 0.00000 -0.00002 2 2S 0.00001 0.00025 -0.00002 -0.00004 -0.00001 3 2PX -0.00002 -0.00001 0.00002 0.00002 0.00000 4 2PY 0.00002 0.00012 0.00001 0.00000 0.00000 5 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 6 3S -0.00013 0.00366 0.00014 0.00041 0.00004 7 3PX -0.00012 0.00173 0.00005 0.00012 0.00003 8 3PY -0.00003 0.00025 0.00011 -0.00003 0.00000 9 3PZ 0.00006 -0.00086 -0.00009 -0.00010 -0.00001 10 4XX -0.00002 -0.00042 0.00002 0.00000 0.00000 11 4YY -0.00002 -0.00019 -0.00001 -0.00001 0.00000 12 4ZZ -0.00002 -0.00008 0.00002 0.00000 0.00000 13 4XY 0.00004 0.00017 0.00001 0.00000 0.00000 14 4XZ 0.00000 0.00018 -0.00001 -0.00001 0.00000 15 4YZ -0.00002 -0.00005 -0.00002 0.00000 0.00000 16 2 C 1S 0.00000 0.99588 -0.00007 0.00004 -0.00002 17 2S 0.00048 0.02663 -0.00003 0.00002 -0.00001 18 2PX 0.00001 0.00020 -0.00006 -0.00006 0.00000 19 2PY -0.00002 -0.00042 -0.00004 -0.00003 0.00001 20 2PZ 0.00000 -0.00007 0.00000 -0.00001 0.00000 21 3S -0.00001 -0.00951 -0.00074 0.00041 0.00004 22 3PX -0.00030 0.00275 -0.00015 0.00060 0.00002 23 3PY 0.00057 -0.00526 -0.00045 -0.00009 0.00009 24 3PZ 0.00008 -0.00051 0.00010 -0.00021 -0.00002 25 4XX -0.00016 -0.00152 0.00001 -0.00004 0.00000 26 4YY -0.00059 -0.00066 0.00004 -0.00001 0.00001 27 4ZZ -0.00006 -0.00209 -0.00002 -0.00003 0.00000 28 4XY 0.00027 -0.00039 0.00001 -0.00002 0.00000 29 4XZ 0.00004 -0.00030 0.00001 0.00000 0.00000 30 4YZ -0.00007 0.00005 -0.00003 0.00000 0.00000 31 3 C 1S 0.00000 0.00368 0.02476 -0.00398 0.00460 32 2S 0.00000 0.00033 0.00036 -0.00015 0.00013 33 2PX -0.00001 0.00009 -0.00028 -0.00001 -0.00002 34 2PY 0.00002 0.00007 -0.00005 0.00006 -0.00002 35 2PZ 0.00001 -0.00003 0.00000 -0.00006 0.00002 36 3S -0.00004 0.00242 0.00453 -0.00040 0.00014 37 3PX 0.00025 -0.00384 0.00176 -0.00006 0.00017 38 3PY 0.00013 -0.00102 -0.00062 0.00040 0.00010 39 3PZ -0.00008 0.00083 0.00023 0.00006 -0.00009 40 4XX 0.00005 -0.00035 -0.00047 0.00011 -0.00004 41 4YY -0.00004 -0.00054 -0.00038 0.00003 -0.00002 42 4ZZ 0.00000 -0.00012 -0.00019 -0.00002 -0.00001 43 4XY 0.00004 -0.00022 -0.00014 0.00008 -0.00003 44 4XZ -0.00003 0.00009 0.00004 -0.00002 0.00001 45 4YZ -0.00001 0.00009 0.00005 -0.00003 0.00001 46 4 C 1S 0.00000 -0.00004 0.99528 -0.01599 0.00178 47 2S -0.00001 -0.00019 0.02724 -0.00033 -0.00014 48 2PX 0.00002 -0.00002 0.00011 -0.00013 0.00001 49 2PY 0.00000 0.00005 -0.00012 0.00009 -0.00003 50 2PZ 0.00001 -0.00002 0.00011 -0.00002 0.00001 51 3S 0.00008 0.00282 -0.01244 0.00376 0.00043 52 3PX 0.00028 -0.00147 0.00016 0.00138 0.00044 53 3PY -0.00004 -0.00090 0.00134 -0.00107 -0.00015 54 3PZ 0.00002 0.00004 -0.00041 0.00017 0.00008 55 4XX -0.00002 0.00016 -0.00114 -0.00060 0.00021 56 4YY 0.00001 -0.00001 -0.00186 -0.00027 0.00007 57 4ZZ 0.00000 -0.00006 -0.00227 -0.00010 0.00000 58 4XY 0.00000 0.00001 -0.00001 0.00022 -0.00004 59 4XZ -0.00001 0.00001 0.00004 -0.00012 0.00006 60 4YZ 0.00000 -0.00002 -0.00013 0.00003 0.00000 61 5 C 1S 0.00000 -0.00003 0.01581 0.98689 -0.12627 62 2S -0.00003 0.00002 0.00048 0.02744 -0.00371 63 2PX -0.00001 0.00001 0.00011 -0.00017 -0.00015 64 2PY 0.00001 -0.00002 -0.00005 0.00019 -0.00007 65 2PZ -0.00001 -0.00002 0.00004 -0.00006 -0.00005 66 3S 0.00039 0.00021 0.00423 -0.01436 0.00785 67 3PX 0.00031 0.00095 -0.00101 0.00013 0.00336 68 3PY -0.00046 0.00043 -0.00085 0.00014 -0.00062 69 3PZ 0.00008 0.00026 -0.00025 0.00022 0.00081 70 4XX 0.00000 -0.00005 -0.00051 -0.00164 -0.00020 71 4YY 0.00002 -0.00002 -0.00048 -0.00146 -0.00022 72 4ZZ -0.00001 -0.00001 -0.00021 -0.00216 0.00010 73 4XY 0.00000 0.00001 0.00025 -0.00006 -0.00010 74 4XZ 0.00000 0.00000 -0.00011 0.00018 -0.00012 75 4YZ 0.00000 -0.00001 0.00009 0.00012 -0.00008 76 6 C 1S 0.00000 0.00000 0.00015 0.12594 0.98285 77 2S 0.00001 0.00002 -0.00011 0.00339 0.02734 78 2PX 0.00000 0.00003 0.00007 0.00011 -0.00003 79 2PY 0.00000 0.00000 -0.00004 0.00009 -0.00021 80 2PZ 0.00000 0.00002 -0.00004 0.00004 0.00001 81 3S -0.00019 -0.00098 -0.00070 0.00303 -0.01536 82 3PX -0.00006 -0.00005 -0.00113 -0.00097 0.00002 83 3PY 0.00018 0.00053 0.00091 -0.00111 0.00316 84 3PZ -0.00001 0.00003 -0.00006 -0.00046 0.00039 85 4XX 0.00000 -0.00001 0.00008 -0.00066 -0.00146 86 4YY 0.00000 0.00000 0.00003 -0.00056 -0.00176 87 4ZZ 0.00000 0.00000 -0.00002 -0.00042 -0.00221 88 4XY 0.00000 0.00000 0.00002 -0.00012 -0.00002 89 4XZ 0.00000 0.00000 0.00004 -0.00009 0.00026 90 4YZ 0.00000 0.00000 0.00002 -0.00005 0.00008 91 7 C 1S 0.00000 -0.00001 0.00000 0.00655 0.09427 92 2S -0.00001 -0.00004 -0.00011 0.00014 0.00236 93 2PX 0.00000 -0.00001 -0.00001 0.00001 0.00016 94 2PY 0.00000 0.00001 -0.00001 0.00000 -0.00005 95 2PZ 0.00000 0.00000 0.00001 0.00000 0.00004 96 3S 0.00021 0.00074 0.00186 -0.00103 0.00548 97 3PX -0.00010 -0.00033 -0.00091 0.00045 -0.00270 98 3PY -0.00005 -0.00019 -0.00011 0.00050 -0.00050 99 3PZ -0.00002 -0.00010 -0.00036 0.00022 -0.00082 100 4XX 0.00000 0.00001 0.00000 0.00006 -0.00059 101 4YY 0.00000 0.00000 -0.00001 -0.00001 -0.00054 102 4ZZ 0.00000 -0.00001 -0.00003 -0.00001 -0.00038 103 4XY 0.00000 -0.00001 0.00000 0.00000 0.00013 104 4XZ 0.00000 0.00000 0.00002 0.00002 -0.00005 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 8 C 1S 0.00000 0.00001 0.00001 -0.00090 0.02336 107 2S 0.00001 0.00002 0.00005 -0.00014 0.00066 108 2PX 0.00000 0.00000 0.00001 0.00002 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0.00158 129 3PZ 0.00010 -0.00003 0.00012 -0.00015 0.00024 130 4XX -0.00001 0.00001 0.00003 0.00006 -0.00002 131 4YY 0.00000 0.00000 0.00000 0.00007 -0.00002 132 4ZZ -0.00001 -0.00002 -0.00005 0.00002 -0.00007 133 4XY -0.00001 -0.00002 -0.00003 -0.00005 0.00001 134 4XZ -0.00001 0.00001 0.00001 0.00001 0.00002 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 136 10 C 1S 0.00000 -0.00001 0.00011 0.03382 -0.00634 137 2S 0.00001 0.00002 0.00004 0.00077 -0.00015 138 2PX 0.00000 0.00005 0.00009 -0.00001 -0.00001 139 2PY 0.00001 0.00002 -0.00006 -0.00017 0.00000 140 2PZ 0.00003 0.00000 0.00006 -0.00003 0.00001 141 3S -0.00030 -0.00009 -0.00261 0.00431 -0.00341 142 3PX -0.00030 -0.00090 -0.00107 0.00012 -0.00130 143 3PY -0.00051 0.00008 -0.00047 0.00190 -0.00120 144 3PZ -0.00028 -0.00021 -0.00054 0.00030 -0.00059 145 4XX 0.00001 -0.00005 -0.00002 -0.00032 0.00009 146 4YY -0.00001 0.00001 0.00010 -0.00055 0.00019 147 4ZZ 0.00001 -0.00001 -0.00001 -0.00021 0.00006 148 4XY 0.00000 0.00001 0.00006 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0.09580 161 16 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00037 162 2S 0.00000 0.00000 -0.00001 0.00034 0.00266 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 165 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 167 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00000 0.00000 171 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 176 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 16 H 1S 0.21021 162 2S 0.08913 0.09906 163 17 H 1S -0.00004 -0.00090 0.20774 164 2S -0.00097 -0.00243 0.09022 0.10116 165 18 O 1S 0.00000 0.00000 0.00000 0.00000 2.08189 166 2S 0.00000 0.00000 0.00000 0.00002 -0.04375 167 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 168 2PY 0.00000 0.00000 0.00000 0.00021 0.00000 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 0.00000 0.00000 0.00000 0.00006 -0.04059 171 3PX 0.00000 0.00001 0.00000 -0.00017 0.00000 172 3PY 0.00000 -0.00003 0.00006 0.00203 0.00000 173 3PZ 0.00000 -0.00001 0.00000 0.00002 0.00000 174 4XX 0.00000 0.00000 0.00000 0.00000 -0.00029 175 4YY 0.00000 0.00000 0.00000 0.00003 -0.00028 176 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00028 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00001 -0.00004 -0.00001 182 20 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 183 2S 0.00000 -0.00001 -0.00002 -0.00004 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 -0.00004 0.00000 185 2S 0.00000 0.00000 -0.00009 -0.00003 0.00000 166 167 168 169 170 166 2S 0.50904 167 2PX 0.00000 0.73579 168 2PY 0.00000 0.00000 0.61182 169 2PZ 0.00000 0.00000 0.00000 0.57963 170 3S 0.42824 0.00000 0.00000 0.00000 0.66034 171 3PX 0.00000 0.26290 0.00000 0.00000 0.00000 172 3PY 0.00000 0.00000 0.19181 0.00000 0.00000 173 3PZ 0.00000 0.00000 0.00000 0.21479 0.00000 174 4XX 0.00114 0.00000 0.00000 0.00000 0.00155 175 4YY 0.00061 0.00000 0.00000 0.00000 -0.00415 176 4ZZ 0.00015 0.00000 0.00000 0.00000 0.00162 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00009 181 2S 0.00012 0.00050 -0.00015 0.00011 0.00055 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 183 2S 0.00004 0.00021 0.00001 -0.00009 0.00003 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00004 0.00009 0.00004 0.00000 -0.00004 171 172 173 174 175 171 3PX 0.37850 172 3PY 0.00000 0.24476 173 3PZ 0.00000 0.00000 0.31811 174 4XX 0.00000 0.00000 0.00000 0.00094 175 4YY 0.00000 0.00000 0.00000 -0.00030 0.00260 176 4ZZ 0.00000 0.00000 0.00000 0.00004 -0.00019 177 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S -0.00042 -0.00002 -0.00010 0.00000 0.00000 181 2S 0.00344 -0.00075 0.00069 0.00004 -0.00005 182 20 H 1S 0.00007 0.00000 -0.00004 0.00000 0.00000 183 2S 0.00196 -0.00014 -0.00077 0.00001 0.00000 184 21 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 185 2S 0.00077 0.00010 0.00001 0.00000 0.00001 176 177 178 179 180 176 4ZZ 0.00029 177 4XY 0.00000 0.00183 178 4XZ 0.00000 0.00000 0.00038 179 4YZ 0.00000 0.00000 0.00000 0.00249 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.20400 181 2S 0.00002 -0.00001 0.00000 0.00000 0.08547 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00037 183 2S 0.00000 0.00002 0.00000 -0.00001 -0.00496 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00037 185 2S 0.00000 0.00000 0.00000 0.00000 -0.00513 181 182 183 184 185 181 2S 0.09556 182 20 H 1S -0.00394 0.20425 183 2S -0.00897 0.09441 0.11246 184 21 H 1S -0.00397 -0.00036 -0.00540 0.20467 185 2S -0.00959 -0.00548 -0.01410 0.09629 0.11597 Gross orbital populations: 1 1 1 C 1S 1.99663 2 2S 0.62904 3 2PX 0.67713 4 2PY 0.71329 5 2PZ 0.69025 6 3S 0.67101 7 3PX 0.29709 8 3PY 0.43508 9 3PZ 0.38895 10 4XX 0.01356 11 4YY 0.02039 12 4ZZ 0.01616 13 4XY 0.00726 14 4XZ 0.00971 15 4YZ 0.01223 16 2 C 1S 1.99696 17 2S 0.69633 18 2PX 0.67179 19 2PY 0.72405 20 2PZ 0.44021 21 3S 0.39091 22 3PX 0.14730 23 3PY 0.04768 24 3PZ 0.23891 25 4XX 0.01604 26 4YY 0.04061 27 4ZZ -0.01659 28 4XY 0.03093 29 4XZ 0.00901 30 4YZ 0.02191 31 3 C 1S 1.99658 32 2S 0.65835 33 2PX 0.73689 34 2PY 0.69297 35 2PZ 0.57330 36 3S 0.52444 37 3PX 0.25647 38 3PY 0.30305 39 3PZ 0.51517 40 4XX 0.02474 41 4YY 0.02009 42 4ZZ -0.01540 43 4XY 0.01852 44 4XZ 0.00633 45 4YZ 0.00271 46 4 C 1S 1.99671 47 2S 0.68234 48 2PX 0.76319 49 2PY 0.70697 50 2PZ 0.47025 51 3S 0.48554 52 3PX 0.19950 53 3PY 0.35898 54 3PZ 0.40187 55 4XX 0.02693 56 4YY 0.02511 57 4ZZ -0.01746 58 4XY 0.01309 59 4XZ 0.01117 60 4YZ 0.00257 61 5 C 1S 1.99662 62 2S 0.66874 63 2PX 0.70143 64 2PY 0.74177 65 2PZ 0.56203 66 3S 0.44465 67 3PX 0.23164 68 3PY 0.16903 69 3PZ 0.44144 70 4XX 0.01802 71 4YY 0.02189 72 4ZZ -0.01396 73 4XY 0.01769 74 4XZ 0.00589 75 4YZ 0.00720 76 6 C 1S 1.99666 77 2S 0.67215 78 2PX 0.73187 79 2PY 0.71732 80 2PZ 0.53170 81 3S 0.48344 82 3PX 0.21092 83 3PY 0.36614 84 3PZ 0.44559 85 4XX 0.01907 86 4YY 0.03092 87 4ZZ -0.01497 88 4XY 0.01269 89 4XZ 0.00769 90 4YZ 0.00370 91 7 C 1S 1.99663 92 2S 0.66767 93 2PX 0.71669 94 2PY 0.73505 95 2PZ 0.54333 96 3S 0.49060 97 3PX 0.30337 98 3PY 0.22797 99 3PZ 0.46855 100 4XX 0.02317 101 4YY 0.02182 102 4ZZ -0.01469 103 4XY 0.01604 104 4XZ 0.00558 105 4YZ 0.00670 106 8 C 1S 1.99666 107 2S 0.67222 108 2PX 0.71756 109 2PY 0.73976 110 2PZ 0.52502 111 3S 0.49164 112 3PX 0.33357 113 3PY 0.21404 114 3PZ 0.43922 115 4XX 0.02584 116 4YY 0.02093 117 4ZZ -0.01491 118 4XY 0.01546 119 4XZ 0.00467 120 4YZ 0.00709 121 9 C 1S 1.99664 122 2S 0.66813 123 2PX 0.73027 124 2PY 0.72159 125 2PZ 0.54087 126 3S 0.49728 127 3PX 0.18849 128 3PY 0.35838 129 3PZ 0.45397 130 4XX 0.01818 131 4YY 0.03093 132 4ZZ -0.01468 133 4XY 0.01304 134 4XZ 0.00695 135 4YZ 0.00415 136 10 C 1S 1.99668 137 2S 0.67598 138 2PX 0.74163 139 2PY 0.72988 140 2PZ 0.51310 141 3S 0.48387 142 3PX 0.31226 143 3PY 0.25228 144 3PZ 0.43247 145 4XX 0.02465 146 4YY 0.02147 147 4ZZ -0.01419 148 4XY 0.01493 149 4XZ 0.00605 150 4YZ 0.00680 151 11 H 1S 0.51048 152 2S 0.20383 153 12 H 1S 0.52376 154 2S 0.26964 155 13 H 1S 0.52423 156 2S 0.26998 157 14 H 1S 0.52407 158 2S 0.27333 159 15 H 1S 0.52486 160 2S 0.27223 161 16 H 1S 0.52664 162 2S 0.27041 163 17 H 1S 0.52386 164 2S 0.28274 165 18 O 1S 1.99556 166 2S 0.90889 167 2PX 1.04403 168 2PY 0.93116 169 2PZ 0.84741 170 3S 0.98658 171 3PX 0.66380 172 3PY 0.52003 173 3PZ 0.63676 174 4XX 0.00387 175 4YY 0.01373 176 4ZZ -0.00013 177 4XY 0.00836 178 4XZ 0.00155 179 4YZ 0.00987 180 19 H 1S 0.51709 181 2S 0.27302 182 20 H 1S 0.51625 183 2S 0.29338 184 21 H 1S 0.51684 185 2S 0.29879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277327 0.352447 -0.118800 0.002362 -0.000086 0.000000 2 C 0.352447 4.367017 0.342191 -0.032793 -0.000986 0.000046 3 C -0.118800 0.342191 5.259991 0.604998 -0.041835 0.002049 4 C 0.002362 -0.032793 0.604998 4.876111 0.391021 -0.044341 5 C -0.000086 -0.000986 -0.041835 0.391021 4.772337 0.538917 6 C 0.000000 0.000046 0.002049 -0.044341 0.538917 4.939330 7 C 0.000000 0.000002 -0.000137 0.003291 -0.040399 0.548272 8 C 0.000000 -0.000002 0.000020 0.000055 -0.025942 -0.046569 9 C 0.000002 -0.000047 -0.000093 0.003989 -0.042812 -0.036779 10 C -0.000027 0.001483 -0.005098 -0.037402 0.564573 -0.039972 11 H 0.000272 -0.002757 0.000392 -0.001563 -0.022629 0.002656 12 H 0.000000 0.000002 0.000001 -0.000106 0.001723 0.000324 13 H 0.000000 0.000000 0.000000 0.000003 0.000199 0.002498 14 H 0.000000 0.000000 0.000001 -0.000105 0.001821 -0.029386 15 H 0.000000 0.000005 0.000230 -0.000979 -0.038025 0.379697 16 H -0.000127 0.002089 -0.039345 0.391651 -0.044240 -0.001756 17 H 0.002218 -0.033295 0.378464 -0.029627 0.001978 -0.000105 18 O -0.068819 0.555895 -0.078932 0.000631 -0.001552 0.000033 19 H 0.382599 -0.034830 0.005335 -0.000028 0.000001 0.000000 20 H 0.373904 -0.029360 0.002383 -0.000505 0.000018 0.000000 21 H 0.374499 -0.031057 0.002393 0.000100 -0.000003 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000002 -0.000027 0.000272 0.000000 2 C 0.000002 -0.000002 -0.000047 0.001483 -0.002757 0.000002 3 C -0.000137 0.000020 -0.000093 -0.005098 0.000392 0.000001 4 C 0.003291 0.000055 0.003989 -0.037402 -0.001563 -0.000106 5 C -0.040399 -0.025942 -0.042812 0.564573 -0.022629 0.001723 6 C 0.548272 -0.046569 -0.036779 -0.039972 0.002656 0.000324 7 C 4.900599 0.547256 -0.042737 -0.034371 -0.000014 0.002368 8 C 0.547256 4.887477 0.545158 -0.044379 0.002068 -0.030832 9 C -0.042737 0.545158 4.930618 0.526764 -0.025443 0.382027 10 C -0.034371 -0.044379 0.526764 4.938036 0.363225 -0.027213 11 H -0.000014 0.002068 -0.025443 0.363225 0.383294 -0.000912 12 H 0.002368 -0.030832 0.382027 -0.027213 -0.000912 0.467496 13 H -0.030116 0.381299 -0.029277 0.002267 -0.000078 -0.001370 14 H 0.381890 -0.029264 0.002381 0.000186 0.000008 -0.000105 15 H -0.027653 0.002418 0.000086 0.002651 -0.000089 0.000010 16 H 0.000244 0.000002 -0.000091 0.002168 -0.000049 0.000002 17 H 0.000002 0.000000 0.000002 0.000035 -0.000027 0.000000 18 O -0.000002 0.000000 0.000438 -0.015054 0.015974 -0.000013 19 H 0.000000 0.000000 0.000000 -0.000001 -0.000004 0.000000 20 H 0.000000 0.000000 0.000000 -0.000001 -0.000003 0.000000 21 H 0.000000 0.000000 0.000000 0.000001 -0.000009 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000127 0.002218 -0.068819 2 C 0.000000 0.000000 0.000005 0.002089 -0.033295 0.555895 3 C 0.000000 0.000001 0.000230 -0.039345 0.378464 -0.078932 4 C 0.000003 -0.000105 -0.000979 0.391651 -0.029627 0.000631 5 C 0.000199 0.001821 -0.038025 -0.044240 0.001978 -0.001552 6 C 0.002498 -0.029386 0.379697 -0.001756 -0.000105 0.000033 7 C -0.030116 0.381890 -0.027653 0.000244 0.000002 -0.000002 8 C 0.381299 -0.029264 0.002418 0.000002 0.000000 0.000000 9 C -0.029277 0.002381 0.000086 -0.000091 0.000002 0.000438 10 C 0.002267 0.000186 0.002651 0.002168 0.000035 -0.015054 11 H -0.000078 0.000008 -0.000089 -0.000049 -0.000027 0.015974 12 H -0.001370 -0.000105 0.000010 0.000002 0.000000 -0.000013 13 H 0.470240 -0.001349 -0.000104 0.000000 0.000000 0.000000 14 H -0.001349 0.472862 -0.001540 -0.000008 0.000000 0.000000 15 H -0.000104 -0.001540 0.477034 0.003364 -0.000018 0.000000 16 H 0.000000 -0.000008 0.003364 0.487522 -0.004342 -0.000025 17 H 0.000000 0.000000 -0.000018 -0.004342 0.489330 0.002233 18 O 0.000000 0.000000 0.000000 -0.000025 0.002233 8.154450 19 H 0.000000 0.000000 0.000000 0.000002 -0.000033 0.003876 20 H 0.000000 0.000000 0.000000 -0.000006 -0.000051 0.001298 21 H 0.000000 0.000000 0.000000 0.000000 -0.000161 0.001038 19 20 21 1 C 0.382599 0.373904 0.374499 2 C -0.034830 -0.029360 -0.031057 3 C 0.005335 0.002383 0.002393 4 C -0.000028 -0.000505 0.000100 5 C 0.000001 0.000018 -0.000003 6 C 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 C -0.000001 -0.000001 0.000001 11 H -0.000004 -0.000003 -0.000009 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000002 -0.000006 0.000000 17 H -0.000033 -0.000051 -0.000161 18 O 0.003876 0.001298 0.001038 19 H 0.470489 -0.018245 -0.019051 20 H -0.018245 0.505539 -0.025337 21 H -0.019051 -0.025337 0.513217 Mulliken charges: 1 1 C -0.577770 2 C 0.543951 3 C -0.314208 4 C -0.126764 5 C -0.014080 6 C -0.214913 7 C -0.208493 8 C -0.188765 9 C -0.214186 10 C -0.197870 11 H 0.285689 12 H 0.206599 13 H 0.205787 14 H 0.202608 15 H 0.202914 16 H 0.202945 17 H 0.193398 18 O -0.571469 19 H 0.209891 20 H 0.190367 21 H 0.184368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006857 2 C 0.543951 3 C -0.120810 4 C 0.076182 5 C -0.014080 6 C -0.011999 7 C -0.005885 8 C 0.017022 9 C -0.007588 10 C 0.087820 18 O -0.571469 Electronic spatial extent (au): = 2140.6534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1590 Y= 2.7054 Z= 0.3721 Tot= 2.7355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3099 YY= -62.3843 ZZ= -68.0213 XY= -5.5994 XZ= 0.6447 YZ= 0.1717 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9286 YY= -1.1458 ZZ= -6.7828 XY= -5.5994 XZ= 0.6447 YZ= 0.1717 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0841 YYY= 4.2260 ZZZ= 1.7490 XYY= 11.4975 XXY= 5.2021 XXZ= 12.1143 XZZ= -10.9656 YZZ= -2.3246 YYZ= -2.0263 XYZ= 3.8443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2054.5360 YYYY= -475.2637 ZZZZ= -138.1273 XXXY= -18.8552 XXXZ= 32.0496 YYYX= -9.7255 YYYZ= 1.0523 ZZZX= -6.6837 ZZZY= 2.6726 XXYY= -449.5017 XXZZ= -414.9511 YYZZ= -109.7975 XXYZ= -0.7153 YYXZ= 2.8882 ZZXY= 6.1652 N-N= 5.389545186553D+02 E-N=-2.150083425498D+03 KE= 4.582985783775D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.548952 29.148883 2 O -11.336260 16.011784 3 O -11.270401 16.005488 4 O -11.246363 16.001689 5 O -11.242023 16.004362 6 O -11.241523 16.003390 7 O -11.239872 16.000819 8 O -11.235534 16.007040 9 O -11.232839 16.001843 10 O -11.231881 15.999448 11 O -11.230045 16.009707 12 O -1.369178 2.594265 13 O -1.153840 1.453467 14 O -1.082338 1.534791 15 O -1.026883 1.504833 16 O -1.010422 1.558407 17 O -0.983364 1.506805 18 O -0.872199 1.486588 19 O -0.822727 1.413218 20 O -0.802037 1.513460 21 O -0.721925 1.417618 22 O -0.692566 1.366487 23 O -0.661627 1.177124 24 O -0.642337 1.508262 25 O -0.623854 1.350780 26 O -0.605177 1.476489 27 O -0.599896 1.132122 28 O -0.582985 1.238577 29 O -0.578124 1.330338 30 O -0.554601 1.216587 31 O -0.538332 1.383847 32 O -0.508174 1.072842 33 O -0.497439 1.432103 34 O -0.489243 1.437623 35 O -0.483659 1.405840 36 O -0.409268 2.129538 37 O -0.401249 1.150670 38 O -0.330525 1.042360 39 O -0.309825 1.119794 40 V 0.075551 1.292464 41 V 0.145944 1.170346 42 V 0.160836 1.363491 43 V 0.228522 0.878461 44 V 0.242284 1.204979 45 V 0.247901 0.859928 46 V 0.262956 0.899123 47 V 0.299572 0.895511 48 V 0.305476 0.848270 49 V 0.315666 0.936618 50 V 0.325330 0.990166 51 V 0.339083 1.086153 52 V 0.356504 1.059925 53 V 0.371308 1.300381 54 V 0.386638 1.408145 55 V 0.390122 1.452771 56 V 0.436893 1.557547 57 V 0.472893 1.293487 58 V 0.483280 1.580188 59 V 0.494428 1.357613 60 V 0.507852 1.553926 61 V 0.545987 1.585367 62 V 0.578871 1.526186 63 V 0.623203 2.099872 64 V 0.665976 1.741098 65 V 0.723850 1.939985 66 V 0.742234 1.828403 67 V 0.748444 1.840876 68 V 0.758111 1.872694 69 V 0.764854 1.887500 70 V 0.775630 2.264546 71 V 0.789956 2.029155 72 V 0.796856 2.143636 73 V 0.818330 1.984864 74 V 0.829357 2.284550 75 V 0.832353 2.155485 76 V 0.839066 2.061366 77 V 0.841985 2.000404 78 V 0.842828 2.178674 79 V 0.857010 2.209048 80 V 0.875417 2.230863 81 V 0.890450 2.211539 82 V 0.918136 2.454614 83 V 0.928092 2.426141 84 V 0.949738 2.598342 85 V 0.967763 2.508335 86 V 0.996042 2.343233 87 V 1.012318 2.494588 88 V 1.078749 2.585233 89 V 1.095892 2.855184 90 V 1.106455 2.804626 91 V 1.112644 2.788053 92 V 1.113567 2.720124 93 V 1.125841 2.795035 94 V 1.137517 2.725263 95 V 1.158986 2.651276 96 V 1.167906 2.746454 97 V 1.184916 2.763308 98 V 1.197103 2.608463 99 V 1.203046 2.619663 100 V 1.212396 2.657049 101 V 1.219815 2.636762 102 V 1.236470 2.558329 103 V 1.246550 2.834460 104 V 1.268765 2.570826 105 V 1.293306 2.649278 106 V 1.306901 2.340515 107 V 1.350158 2.591365 108 V 1.376564 2.498960 109 V 1.397900 2.817291 110 V 1.434213 2.695765 111 V 1.448985 2.647805 112 V 1.490367 2.545009 113 V 1.507896 2.405188 114 V 1.572619 2.461497 115 V 1.583120 3.016632 116 V 1.641013 2.789670 117 V 1.677105 2.586447 118 V 1.683469 2.643808 119 V 1.707511 2.615134 120 V 1.711959 2.617410 121 V 1.750682 2.701202 122 V 1.757750 2.672717 123 V 1.772630 2.694881 124 V 1.795414 2.705923 125 V 1.810105 2.742261 126 V 1.845933 2.861356 127 V 1.950815 2.900600 128 V 1.995845 3.051048 129 V 2.063816 3.047929 130 V 2.088351 2.933440 131 V 2.106380 3.233794 132 V 2.120096 3.154437 133 V 2.158441 3.148742 134 V 2.179558 3.190280 135 V 2.189178 3.117878 136 V 2.214639 3.218715 137 V 2.231404 3.192866 138 V 2.262999 3.362227 139 V 2.283259 3.241616 140 V 2.291893 3.410658 141 V 2.320140 3.492714 142 V 2.341429 3.442437 143 V 2.376869 3.617150 144 V 2.416789 3.631580 145 V 2.441635 3.490235 146 V 2.462701 3.375704 147 V 2.466941 3.551458 148 V 2.479305 3.581061 149 V 2.508698 3.493172 150 V 2.542491 3.614696 151 V 2.601362 3.600058 152 V 2.614973 3.691069 153 V 2.630783 3.635083 154 V 2.639574 3.571776 155 V 2.695610 3.733200 156 V 2.718464 3.895836 157 V 2.747832 3.922586 158 V 2.861255 4.007609 159 V 2.883651 4.025881 160 V 2.889815 4.059695 161 V 2.920320 4.083047 162 V 2.980699 3.986916 163 V 3.014134 4.261734 164 V 3.041472 4.334173 165 V 3.084000 4.288296 166 V 3.100719 4.538818 167 V 3.106296 4.577679 168 V 3.125985 4.578897 169 V 3.261746 4.575922 170 V 3.269983 4.785999 171 V 3.351932 5.068167 172 V 3.431985 4.916851 173 V 3.611062 5.303609 174 V 3.796443 5.252273 175 V 4.404258 10.304550 176 V 4.506424 10.248624 177 V 4.524459 10.237991 178 V 4.542863 10.192623 179 V 4.594212 10.305260 180 V 4.622130 10.625371 181 V 4.708375 10.233845 182 V 4.755772 10.149922 183 V 4.837087 10.324259 184 V 4.969123 10.264042 185 V 5.154432 10.382761 Total kinetic energy from orbitals= 4.582985783775D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: cis Benzylideneacetone Storage needed: 104204 in NPA, 137911 in NBO ( 33552017 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99939 -11.09434 2 C 1 S Val( 2S) 1.12634 -0.31720 3 C 1 S Ryd( 3S) 0.00027 1.47814 4 C 1 S Ryd( 4S) 0.00001 4.65099 5 C 1 px Val( 2p) 1.12109 -0.07965 6 C 1 px Ryd( 3p) 0.00117 0.75658 7 C 1 py Val( 2p) 1.25454 -0.09455 8 C 1 py Ryd( 3p) 0.00304 0.88822 9 C 1 pz Val( 2p) 1.21442 -0.09189 10 C 1 pz Ryd( 3p) 0.00043 0.82191 11 C 1 dxy Ryd( 3d) 0.00083 2.41705 12 C 1 dxz Ryd( 3d) 0.00122 2.39430 13 C 1 dyz Ryd( 3d) 0.00175 2.44010 14 C 1 dx2y2 Ryd( 3d) 0.00145 2.43238 15 C 1 dz2 Ryd( 3d) 0.00064 2.25262 16 C 2 S Cor( 1S) 1.99928 -11.20007 17 C 2 S Val( 2S) 0.85068 -0.14608 18 C 2 S Ryd( 3S) 0.00473 1.42879 19 C 2 S Ryd( 4S) 0.00013 4.04706 20 C 2 px Val( 2p) 0.90830 0.00725 21 C 2 px Ryd( 3p) 0.00739 1.09087 22 C 2 py Val( 2p) 0.83131 0.07337 23 C 2 py Ryd( 3p) 0.01540 0.96151 24 C 2 pz Val( 2p) 0.71136 0.00712 25 C 2 pz Ryd( 3p) 0.00243 0.86689 26 C 2 dxy Ryd( 3d) 0.00251 2.76753 27 C 2 dxz Ryd( 3d) 0.00100 2.43282 28 C 2 dyz Ryd( 3d) 0.00214 2.55889 29 C 2 dx2y2 Ryd( 3d) 0.00280 2.84472 30 C 2 dz2 Ryd( 3d) 0.00060 2.47432 31 C 3 S Cor( 1S) 1.99899 -11.08959 32 C 3 S Val( 2S) 0.98241 -0.19550 33 C 3 S Ryd( 3S) 0.00134 1.31730 34 C 3 S Ryd( 4S) 0.00003 4.44230 35 C 3 px Val( 2p) 1.13815 -0.04527 36 C 3 px Ryd( 3p) 0.00454 1.08693 37 C 3 py Val( 2p) 1.13344 -0.04969 38 C 3 py Ryd( 3p) 0.00590 1.23543 39 C 3 pz Val( 2p) 1.10301 -0.08916 40 C 3 pz Ryd( 3p) 0.00253 0.89026 41 C 3 dxy Ryd( 3d) 0.00168 2.71632 42 C 3 dxz Ryd( 3d) 0.00099 2.25315 43 C 3 dyz Ryd( 3d) 0.00036 2.23437 44 C 3 dx2y2 Ryd( 3d) 0.00100 2.68513 45 C 3 dz2 Ryd( 3d) 0.00063 2.50445 46 C 4 S Cor( 1S) 1.99911 -11.11156 47 C 4 S Val( 2S) 0.95416 -0.17629 48 C 4 S Ryd( 3S) 0.00147 1.36805 49 C 4 S Ryd( 4S) 0.00002 4.38069 50 C 4 px Val( 2p) 1.07801 -0.01941 51 C 4 px Ryd( 3p) 0.00487 0.99919 52 C 4 py Val( 2p) 1.15619 -0.05046 53 C 4 py Ryd( 3p) 0.00831 1.27996 54 C 4 pz Val( 2p) 0.88406 -0.04330 55 C 4 pz Ryd( 3p) 0.00140 0.86872 56 C 4 dxy Ryd( 3d) 0.00123 2.62084 57 C 4 dxz Ryd( 3d) 0.00146 2.31577 58 C 4 dyz Ryd( 3d) 0.00038 2.13534 59 C 4 dx2y2 Ryd( 3d) 0.00153 2.79852 60 C 4 dz2 Ryd( 3d) 0.00073 2.49529 61 C 5 S Cor( 1S) 1.99898 -11.08157 62 C 5 S Val( 2S) 0.88031 -0.11281 63 C 5 S Ryd( 3S) 0.00040 1.29262 64 C 5 S Ryd( 4S) 0.00004 4.52342 65 C 5 px Val( 2p) 1.06798 -0.02431 66 C 5 px Ryd( 3p) 0.00748 1.39814 67 C 5 py Val( 2p) 1.10305 -0.03407 68 C 5 py Ryd( 3p) 0.00568 1.33679 69 C 5 pz Val( 2p) 1.04878 -0.05667 70 C 5 pz Ryd( 3p) 0.00184 0.95862 71 C 5 dxy Ryd( 3d) 0.00142 2.79455 72 C 5 dxz Ryd( 3d) 0.00063 2.34356 73 C 5 dyz Ryd( 3d) 0.00069 2.32301 74 C 5 dx2y2 Ryd( 3d) 0.00113 2.74355 75 C 5 dz2 Ryd( 3d) 0.00062 2.55701 76 C 6 S Cor( 1S) 1.99907 -11.08139 77 C 6 S Val( 2S) 0.94829 -0.15445 78 C 6 S Ryd( 3S) 0.00064 1.51049 79 C 6 S Ryd( 4S) 0.00002 4.32714 80 C 6 px Val( 2p) 1.05291 -0.01657 81 C 6 px Ryd( 3p) 0.00529 0.95648 82 C 6 py Val( 2p) 1.18413 -0.04247 83 C 6 py Ryd( 3p) 0.00629 1.37012 84 C 6 pz Val( 2p) 0.98919 -0.05192 85 C 6 pz Ryd( 3p) 0.00156 0.87067 86 C 6 dxy Ryd( 3d) 0.00112 2.68548 87 C 6 dxz Ryd( 3d) 0.00078 2.38309 88 C 6 dyz Ryd( 3d) 0.00061 2.17348 89 C 6 dx2y2 Ryd( 3d) 0.00142 2.68785 90 C 6 dz2 Ryd( 3d) 0.00073 2.51430 91 C 7 S Cor( 1S) 1.99908 -11.07647 92 C 7 S Val( 2S) 0.95458 -0.16016 93 C 7 S Ryd( 3S) 0.00075 1.44185 94 C 7 S Ryd( 4S) 0.00002 4.37489 95 C 7 px Val( 2p) 1.13854 -0.03108 96 C 7 px Ryd( 3p) 0.00625 1.18243 97 C 7 py Val( 2p) 1.10107 -0.02237 98 C 7 py Ryd( 3p) 0.00671 1.04587 99 C 7 pz Val( 2p) 1.02933 -0.05514 100 C 7 pz Ryd( 3p) 0.00198 0.89534 101 C 7 dxy Ryd( 3d) 0.00132 2.67543 102 C 7 dxz Ryd( 3d) 0.00076 2.27226 103 C 7 dyz Ryd( 3d) 0.00073 2.26698 104 C 7 dx2y2 Ryd( 3d) 0.00117 2.68060 105 C 7 dz2 Ryd( 3d) 0.00069 2.49139 106 C 8 S Cor( 1S) 1.99908 -11.08101 107 C 8 S Val( 2S) 0.96042 -0.16459 108 C 8 S Ryd( 3S) 0.00062 1.47320 109 C 8 S Ryd( 4S) 0.00002 4.34097 110 C 8 px Val( 2p) 1.15941 -0.03621 111 C 8 px Ryd( 3p) 0.00609 1.25370 112 C 8 py Val( 2p) 1.08437 -0.01714 113 C 8 py Ryd( 3p) 0.00637 0.99200 114 C 8 pz Val( 2p) 0.98266 -0.04538 115 C 8 pz Ryd( 3p) 0.00200 0.86916 116 C 8 dxy Ryd( 3d) 0.00132 2.65789 117 C 8 dxz Ryd( 3d) 0.00072 2.25478 118 C 8 dyz Ryd( 3d) 0.00075 2.29290 119 C 8 dx2y2 Ryd( 3d) 0.00124 2.66606 120 C 8 dz2 Ryd( 3d) 0.00074 2.49076 121 C 9 S Cor( 1S) 1.99909 -11.07370 122 C 9 S Val( 2S) 0.95789 -0.15847 123 C 9 S Ryd( 3S) 0.00070 1.45194 124 C 9 S Ryd( 4S) 0.00002 4.37514 125 C 9 px Val( 2p) 1.05759 -0.00947 126 C 9 px Ryd( 3p) 0.00614 0.91610 127 C 9 py Val( 2p) 1.19104 -0.03587 128 C 9 py Ryd( 3p) 0.00651 1.36362 129 C 9 pz Val( 2p) 1.01348 -0.04738 130 C 9 pz Ryd( 3p) 0.00197 0.87367 131 C 9 dxy Ryd( 3d) 0.00117 2.67375 132 C 9 dxz Ryd( 3d) 0.00070 2.39530 133 C 9 dyz Ryd( 3d) 0.00073 2.17876 134 C 9 dx2y2 Ryd( 3d) 0.00137 2.66009 135 C 9 dz2 Ryd( 3d) 0.00072 2.49696 136 C 10 S Cor( 1S) 1.99907 -11.06780 137 C 10 S Val( 2S) 0.95702 -0.14319 138 C 10 S Ryd( 3S) 0.00075 1.48126 139 C 10 S Ryd( 4S) 0.00001 4.37011 140 C 10 px Val( 2p) 1.15103 -0.02863 141 C 10 px Ryd( 3p) 0.00610 1.26348 142 C 10 py Val( 2p) 1.08521 0.00143 143 C 10 py Ryd( 3p) 0.00644 1.07828 144 C 10 pz Val( 2p) 0.96243 -0.03191 145 C 10 pz Ryd( 3p) 0.00167 0.92977 146 C 10 dxy Ryd( 3d) 0.00122 2.72219 147 C 10 dxz Ryd( 3d) 0.00085 2.28815 148 C 10 dyz Ryd( 3d) 0.00073 2.30276 149 C 10 dx2y2 Ryd( 3d) 0.00124 2.70898 150 C 10 dz2 Ryd( 3d) 0.00066 2.51067 151 H 11 S Val( 1S) 0.72568 0.25920 152 H 11 S Ryd( 2S) 0.00123 0.85424 153 H 12 S Val( 1S) 0.76570 0.20232 154 H 12 S Ryd( 2S) 0.00048 0.72270 155 H 13 S Val( 1S) 0.76774 0.19450 156 H 13 S Ryd( 2S) 0.00046 0.71375 157 H 14 S Val( 1S) 0.76763 0.19400 158 H 14 S Ryd( 2S) 0.00050 0.71528 159 H 15 S Val( 1S) 0.77336 0.18149 160 H 15 S Ryd( 2S) 0.00065 0.72604 161 H 16 S Val( 1S) 0.77255 0.16494 162 H 16 S Ryd( 2S) 0.00094 0.76753 163 H 17 S Val( 1S) 0.77336 0.16863 164 H 17 S Ryd( 2S) 0.00072 0.76526 165 O 18 S Cor( 1S) 1.99978 -20.27680 166 O 18 S Val( 2S) 1.69719 -1.12694 167 O 18 S Ryd( 3S) 0.00050 2.41539 168 O 18 S Ryd( 4S) 0.00004 3.56241 169 O 18 px Val( 2p) 1.77946 -0.40087 170 O 18 px Ryd( 3p) 0.00266 1.59493 171 O 18 py Val( 2p) 1.64674 -0.40876 172 O 18 py Ryd( 3p) 0.00091 1.64517 173 O 18 pz Val( 2p) 1.51264 -0.31177 174 O 18 pz Ryd( 3p) 0.00076 1.38481 175 O 18 dxy Ryd( 3d) 0.00523 2.49453 176 O 18 dxz Ryd( 3d) 0.00080 2.16479 177 O 18 dyz Ryd( 3d) 0.00508 2.20514 178 O 18 dx2y2 Ryd( 3d) 0.00489 2.49954 179 O 18 dz2 Ryd( 3d) 0.00172 2.32055 180 H 19 S Val( 1S) 0.75176 0.18601 181 H 19 S Ryd( 2S) 0.00102 0.81028 182 H 20 S Val( 1S) 0.76285 0.15441 183 H 20 S Ryd( 2S) 0.00059 0.81493 184 H 21 S Val( 1S) 0.76577 0.14876 185 H 21 S Ryd( 2S) 0.00059 0.82463 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.72656 1.99939 4.71638 0.01080 6.72656 C 2 0.65993 1.99928 3.30165 0.03913 5.34007 C 3 -0.37501 1.99899 4.35702 0.01899 6.37501 C 4 -0.09292 1.99911 4.07241 0.02139 6.09292 C 5 -0.11904 1.99898 4.10012 0.01993 6.11904 C 6 -0.19206 1.99907 4.17451 0.01848 6.19206 C 7 -0.24298 1.99908 4.22352 0.02037 6.24298 C 8 -0.20581 1.99908 4.18686 0.01987 6.20581 C 9 -0.23913 1.99909 4.22000 0.02004 6.23913 C 10 -0.17444 1.99907 4.15569 0.01968 6.17444 H 11 0.27309 0.00000 0.72568 0.00123 0.72691 H 12 0.23382 0.00000 0.76570 0.00048 0.76618 H 13 0.23179 0.00000 0.76774 0.00046 0.76821 H 14 0.23187 0.00000 0.76763 0.00050 0.76813 H 15 0.22599 0.00000 0.77336 0.00065 0.77401 H 16 0.22650 0.00000 0.77255 0.00094 0.77350 H 17 0.22592 0.00000 0.77336 0.00072 0.77408 O 18 -0.65840 1.99978 6.63603 0.02259 8.65840 H 19 0.24722 0.00000 0.75176 0.00102 0.75278 H 20 0.23656 0.00000 0.76285 0.00059 0.76344 H 21 0.23365 0.00000 0.76577 0.00059 0.76635 ======================================================================= * Total * 0.00000 21.99092 55.77061 0.23847 78.00000 Natural Population -------------------------------------------------------- Core 21.99092 ( 99.9587% of 22) Valence 55.77061 ( 99.5904% of 56) Natural Minimal Basis 77.76153 ( 99.6943% of 78) Natural Rydberg Basis 0.23847 ( 0.3057% of 78) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.59)3d( 0.01) C 2 [core]2S( 0.85)2p( 2.45)3p( 0.03)3d( 0.01) C 3 [core]2S( 0.98)2p( 3.37)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.12)3p( 0.01)3d( 0.01) C 5 [core]2S( 0.88)2p( 3.22)3p( 0.02) C 6 [core]2S( 0.95)2p( 3.23)3p( 0.01) C 7 [core]2S( 0.95)2p( 3.27)3p( 0.01) C 8 [core]2S( 0.96)2p( 3.23)3p( 0.01) C 9 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 10 [core]2S( 0.96)2p( 3.20)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.77) H 13 1S( 0.77) H 14 1S( 0.77) H 15 1S( 0.77) H 16 1S( 0.77) H 17 1S( 0.77) O 18 [core]2S( 1.70)2p( 4.94)3d( 0.02) H 19 1S( 0.75) H 20 1S( 0.76) H 21 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 74.47841 3.52159 11 23 0 5 3 4 0.45 2(2) 1.90 74.47841 3.52159 11 23 0 5 3 4 0.45 3(1) 1.80 74.47841 3.52159 11 23 0 5 3 4 0.45 4(2) 1.80 74.47841 3.52159 11 23 0 5 3 4 0.45 5(1) 1.70 74.47841 3.52159 11 23 0 5 3 4 0.45 6(2) 1.70 74.47841 3.52159 11 23 0 5 3 4 0.45 7(1) 1.60 76.34588 1.65412 11 26 0 2 0 4 0.45 8(2) 1.60 76.36472 1.63528 11 26 0 2 0 4 0.44 9(3) 1.60 75.77349 2.22651 11 25 0 3 1 4 0.43 10(4) 1.60 76.36472 1.63528 11 26 0 2 0 4 0.44 11(5) 1.60 75.77349 2.22651 11 25 0 3 1 4 0.43 12(6) 1.60 76.36472 1.63528 11 26 0 2 0 4 0.44 13(7) 1.60 75.77349 2.22651 11 25 0 3 1 4 0.43 14(8) 1.60 76.36472 1.63528 11 26 0 2 0 4 0.44 15(9) 1.60 75.77349 2.22651 11 25 0 3 1 4 0.43 16(1) 1.50 76.36472 1.63528 11 26 0 2 0 4 0.44 17(2) 1.50 75.77349 2.22651 11 25 0 3 1 4 0.43 18(3) 1.50 76.36472 1.63528 11 26 0 2 0 4 0.44 19(4) 1.50 75.77349 2.22651 11 25 0 3 1 4 0.43 20(5) 1.50 76.36472 1.63528 11 26 0 2 0 4 0.44 21(6) 1.50 75.77349 2.22651 11 25 0 3 1 4 0.43 22(7) 1.50 76.36472 1.63528 11 26 0 2 0 4 0.44 23(8) 1.50 75.77349 2.22651 11 25 0 3 1 4 0.43 24(9) 1.50 76.36472 1.63528 11 26 0 2 0 4 0.44 25(1) 1.60 76.36472 1.63528 11 26 0 2 0 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 21.99094 ( 99.959% of 22) Valence Lewis 54.37378 ( 97.096% of 56) ================== ============================ Total Lewis 76.36472 ( 97.903% of 78) ----------------------------------------------------- Valence non-Lewis 1.49027 ( 1.911% of 78) Rydberg non-Lewis 0.14501 ( 0.186% of 78) ================== ============================ Total non-Lewis 1.63528 ( 2.097% of 78) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99007) BD ( 1) C 1 - C 2 ( 51.24%) 0.7158* C 1 s( 26.98%)p 2.70( 72.89%)d 0.00( 0.12%) 0.0002 0.5194 -0.0081 0.0009 0.7773 0.0105 -0.0969 -0.0108 -0.3394 -0.0044 -0.0043 -0.0215 0.0022 0.0261 -0.0071 ( 48.76%) 0.6983* C 2 s( 33.99%)p 1.94( 65.87%)d 0.00( 0.13%) -0.0001 0.5827 0.0194 0.0017 -0.7382 0.0074 0.0620 -0.0227 0.3307 0.0022 -0.0106 -0.0206 0.0048 0.0262 -0.0084 2. (1.99108) BD ( 1) C 1 - H 19 ( 62.35%) 0.7896* C 1 s( 25.04%)p 2.99( 74.85%)d 0.00( 0.11%) 0.0000 0.5004 0.0008 -0.0001 -0.3289 -0.0080 -0.7664 0.0136 0.2294 0.0026 0.0176 -0.0048 -0.0129 -0.0203 -0.0137 ( 37.65%) 0.6136* H 19 s(100.00%) 1.0000 0.0008 3. (1.98128) BD ( 1) C 1 - H 20 ( 61.64%) 0.7851* C 1 s( 24.10%)p 3.14( 75.78%)d 0.00( 0.12%) -0.0001 0.4909 0.0021 -0.0003 0.0432 -0.0165 0.5119 -0.0067 0.7025 0.0043 0.0032 0.0059 0.0292 -0.0103 0.0130 ( 38.36%) 0.6194* H 20 s(100.00%) 1.0000 0.0004 4. (1.98069) BD ( 1) C 1 - H 21 ( 61.48%) 0.7841* C 1 s( 23.85%)p 3.19( 76.03%)d 0.00( 0.12%) -0.0001 0.4884 0.0025 -0.0004 -0.5325 -0.0145 0.3734 -0.0059 -0.5805 0.0112 -0.0160 0.0219 -0.0188 0.0025 0.0089 ( 38.52%) 0.6207* H 21 s(100.00%) 1.0000 0.0003 5. (1.98489) BD ( 1) C 2 - C 3 ( 48.29%) 0.6949* C 2 s( 35.24%)p 1.83( 64.63%)d 0.00( 0.13%) 0.0001 0.5935 0.0101 -0.0002 0.4118 -0.0005 0.6450 -0.0007 -0.2464 -0.0053 0.0249 -0.0055 -0.0147 -0.0176 -0.0115 ( 51.71%) 0.7191* C 3 s( 32.73%)p 2.05( 67.16%)d 0.00( 0.11%) -0.0001 0.5721 -0.0022 0.0004 -0.3358 -0.0113 -0.7189 -0.0078 0.2046 -0.0004 0.0214 -0.0049 -0.0147 -0.0153 -0.0122 6. (1.99666) BD ( 1) C 2 - O 18 ( 33.80%) 0.5813* C 2 s( 30.58%)p 2.26( 69.23%)d 0.01( 0.19%) 0.0001 -0.5512 0.0442 0.0035 -0.3560 -0.0230 0.7480 0.0631 0.0379 0.0099 0.0308 -0.0027 -0.0061 0.0253 0.0173 ( 66.20%) 0.8137* O 18 s( 42.66%)p 1.33( 56.90%)d 0.01( 0.44%) 0.0000 -0.6531 0.0089 0.0024 0.2683 0.0036 -0.6939 -0.0083 -0.1241 -0.0004 0.0395 0.0036 -0.0142 0.0413 0.0304 7. (1.98094) BD ( 2) C 2 - O 18 ( 29.41%) 0.5423* C 2 s( 0.08%)p99.99( 99.63%)d 3.66( 0.29%) 0.0000 -0.0281 0.0034 0.0005 0.3942 -0.0282 0.1205 0.0012 0.9075 -0.0450 -0.0172 0.0175 -0.0450 0.0149 -0.0096 ( 70.59%) 0.8402* O 18 s( 0.11%)p99.99( 99.46%)d 4.09( 0.44%) 0.0000 -0.0327 0.0011 -0.0004 0.4412 -0.0011 0.0416 -0.0007 0.8934 0.0001 0.0260 -0.0199 0.0547 -0.0130 0.0116 8. (1.98486) BD ( 1) C 3 - C 4 ( 49.81%) 0.7057* C 3 s( 38.76%)p 1.58( 61.16%)d 0.00( 0.08%) 0.0000 0.6223 -0.0198 0.0008 0.7619 0.0304 0.0986 0.0267 -0.1404 -0.0032 0.0064 -0.0051 -0.0001 0.0237 -0.0121 ( 50.19%) 0.7085* C 4 s( 38.58%)p 1.59( 61.35%)d 0.00( 0.08%) 0.0000 0.6208 -0.0191 0.0004 -0.7367 -0.0322 -0.2587 0.0117 -0.0515 0.0017 0.0152 0.0004 0.0008 0.0196 -0.0130 9. (1.90095) BD ( 2) C 3 - C 4 ( 56.45%) 0.7514* C 3 s( 0.25%)p99.99( 99.67%)d 0.34( 0.08%) 0.0000 0.0498 0.0016 0.0013 0.1016 0.0013 0.2645 -0.0051 0.9568 -0.0300 0.0065 0.0282 0.0012 0.0005 0.0000 ( 43.55%) 0.6599* C 4 s( 0.31%)p99.99( 99.55%)d 0.47( 0.15%) 0.0002 0.0553 -0.0046 -0.0010 -0.0951 -0.0092 0.2109 -0.0084 0.9702 -0.0237 -0.0078 -0.0353 -0.0103 0.0040 0.0047 10. (1.97760) BD ( 1) C 3 - H 17 ( 61.18%) 0.7822* C 3 s( 28.22%)p 2.54( 71.67%)d 0.00( 0.11%) 0.0006 -0.5309 -0.0171 0.0016 0.5420 -0.0070 -0.6338 0.0029 0.1454 0.0036 0.0270 -0.0054 0.0057 0.0042 0.0172 ( 38.82%) 0.6231* H 17 s(100.00%) -1.0000 -0.0011 11. (1.97868) BD ( 1) C 4 - C 5 ( 49.53%) 0.7038* C 4 s( 34.60%)p 1.89( 65.30%)d 0.00( 0.10%) 0.0000 0.5882 -0.0060 0.0002 0.6489 0.0119 -0.4632 0.0010 0.1308 -0.0017 -0.0244 0.0070 -0.0064 0.0100 -0.0151 ( 50.47%) 0.7104* C 5 s( 31.71%)p 2.15( 68.19%)d 0.00( 0.10%) -0.0001 0.5631 -0.0017 -0.0021 -0.7148 0.0024 0.3886 0.0015 -0.1411 -0.0027 -0.0237 0.0082 -0.0037 0.0127 -0.0146 12. (1.97781) BD ( 1) C 4 - H 16 ( 61.21%) 0.7824* C 4 s( 26.50%)p 2.77( 73.38%)d 0.00( 0.13%) -0.0005 0.5142 0.0227 -0.0004 0.1583 -0.0080 0.8195 -0.0134 -0.1920 -0.0031 0.0109 -0.0018 -0.0122 -0.0264 -0.0170 ( 38.79%) 0.6228* H 16 s(100.00%) 1.0000 0.0012 13. (1.97585) BD ( 1) C 5 - C 6 ( 51.01%) 0.7142* C 5 s( 33.16%)p 2.01( 66.75%)d 0.00( 0.09%) -0.0002 0.5758 0.0011 0.0007 0.6476 0.0025 0.4412 0.0145 0.2307 0.0053 0.0223 0.0104 0.0083 0.0071 -0.0120 ( 48.99%) 0.6999* C 6 s( 34.85%)p 1.87( 65.06%)d 0.00( 0.09%) 0.0000 0.5903 -0.0059 0.0015 -0.6494 -0.0249 -0.4136 0.0072 -0.2390 -0.0052 0.0218 0.0123 0.0081 0.0085 -0.0115 14. (1.97536) BD ( 1) C 5 - C 10 ( 51.72%) 0.7192* C 5 s( 35.06%)p 1.85( 64.87%)d 0.00( 0.08%) -0.0003 0.5921 -0.0003 0.0017 0.0509 -0.0165 -0.7981 -0.0102 -0.0933 -0.0080 -0.0044 -0.0002 0.0060 -0.0239 -0.0130 ( 48.28%) 0.6948* C 10 s( 33.75%)p 1.96( 66.15%)d 0.00( 0.09%) -0.0001 0.5809 -0.0099 0.0007 -0.1051 -0.0252 0.7969 0.0186 0.1203 -0.0048 -0.0045 -0.0003 0.0080 -0.0254 -0.0144 15. (1.62310) BD ( 2) C 5 - C 10 ( 54.48%) 0.7381* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0019 -0.0013 0.0000 -0.2564 0.0079 -0.1269 0.0031 0.9578 -0.0196 0.0015 0.0094 -0.0131 -0.0063 -0.0008 ( 45.52%) 0.6747* C 10 s( 0.01%)p99.99( 99.91%)d 7.34( 0.08%) -0.0002 -0.0106 0.0008 0.0002 -0.2648 0.0063 -0.1704 0.0011 0.9485 -0.0142 -0.0083 0.0117 0.0213 0.0000 0.0130 16. (1.98112) BD ( 1) C 6 - C 7 ( 50.27%) 0.7090* C 6 s( 35.85%)p 1.79( 64.07%)d 0.00( 0.09%) -0.0001 0.5986 -0.0114 -0.0002 0.7052 0.0351 -0.3435 0.0207 0.1537 0.0127 -0.0207 0.0081 -0.0045 0.0132 -0.0135 ( 49.73%) 0.7052* C 7 s( 35.16%)p 1.84( 64.75%)d 0.00( 0.09%) -0.0001 0.5929 -0.0106 0.0004 -0.6983 -0.0096 0.3724 0.0435 -0.1387 0.0035 -0.0190 0.0089 -0.0039 0.0159 -0.0137 17. (1.67582) BD ( 2) C 6 - C 7 ( 48.77%) 0.6984* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0001 -0.0056 0.0000 -0.0002 -0.2691 0.0057 -0.1360 0.0026 0.9528 -0.0197 0.0042 0.0138 -0.0218 -0.0074 0.0020 ( 51.23%) 0.7158* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 -0.0001 0.0001 -0.2640 0.0071 -0.1401 0.0040 0.9535 -0.0254 0.0045 -0.0225 -0.0027 0.0062 -0.0133 18. (1.98417) BD ( 1) C 6 - H 15 ( 61.33%) 0.7831* C 6 s( 29.24%)p 2.42( 70.66%)d 0.00( 0.10%) -0.0003 0.5405 0.0142 -0.0011 -0.0758 0.0104 0.8309 -0.0140 0.1004 0.0012 -0.0053 -0.0003 0.0067 -0.0269 -0.0156 ( 38.67%) 0.6219* H 15 s(100.00%) 1.0000 0.0013 19. (1.98165) BD ( 1) C 7 - C 8 ( 50.10%) 0.7078* C 7 s( 35.07%)p 1.85( 64.84%)d 0.00( 0.09%) 0.0001 -0.5921 0.0082 -0.0008 -0.0956 -0.0368 0.7932 0.0233 0.0901 -0.0066 0.0035 0.0002 -0.0067 0.0250 0.0144 ( 49.90%) 0.7064* C 8 s( 34.97%)p 1.86( 64.94%)d 0.00( 0.09%) 0.0001 -0.5913 0.0088 -0.0004 0.0543 -0.0318 -0.7951 -0.0273 -0.1113 -0.0131 0.0060 0.0005 -0.0064 0.0248 0.0146 20. (1.98440) BD ( 1) C 7 - H 14 ( 61.62%) 0.7850* C 7 s( 29.72%)p 2.36( 70.18%)d 0.00( 0.10%) -0.0003 0.5450 0.0155 -0.0008 0.6562 -0.0124 0.4571 -0.0099 0.2488 -0.0046 0.0235 0.0128 0.0089 0.0084 -0.0120 ( 38.38%) 0.6195* H 14 s(100.00%) 1.0000 0.0011 21. (1.98225) BD ( 1) C 8 - C 9 ( 50.15%) 0.7082* C 8 s( 35.18%)p 1.84( 64.73%)d 0.00( 0.09%) -0.0001 0.5931 -0.0086 0.0005 -0.6217 -0.0004 -0.4481 -0.0436 -0.2409 -0.0069 0.0211 0.0128 0.0081 0.0099 -0.0111 ( 49.85%) 0.7060* C 9 s( 35.04%)p 1.85( 64.87%)d 0.00( 0.09%) -0.0001 0.5919 -0.0099 0.0003 0.6420 0.0408 0.4141 -0.0150 0.2511 0.0088 0.0222 0.0124 0.0089 0.0076 -0.0110 22. (1.65377) BD ( 2) C 8 - C 9 ( 48.65%) 0.6975* C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0026 -0.0001 -0.0002 -0.2637 0.0071 -0.1494 0.0045 0.9521 -0.0265 0.0039 -0.0240 0.0019 0.0073 -0.0124 ( 51.35%) 0.7166* C 9 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0006 -0.0004 0.0000 -0.2706 0.0067 -0.1567 0.0037 0.9491 -0.0253 -0.0080 0.0056 0.0234 0.0022 0.0099 23. (1.98484) BD ( 1) C 8 - H 13 ( 61.62%) 0.7850* C 8 s( 29.80%)p 2.35( 70.10%)d 0.00( 0.10%) -0.0003 0.5457 0.0143 -0.0007 0.7338 -0.0145 -0.3754 0.0069 0.1458 -0.0028 -0.0218 0.0086 -0.0042 0.0158 -0.0148 ( 38.38%) 0.6195* H 13 s(100.00%) 1.0000 0.0011 24. (1.98090) BD ( 1) C 9 - C 10 ( 50.03%) 0.7073* C 9 s( 35.27%)p 1.83( 64.64%)d 0.00( 0.09%) -0.0001 0.5939 -0.0079 0.0010 -0.7103 -0.0357 0.3444 -0.0197 -0.1460 -0.0134 -0.0213 0.0078 -0.0042 0.0132 -0.0140 ( 49.97%) 0.7069* C 10 s( 35.06%)p 1.85( 64.85%)d 0.00( 0.09%) -0.0001 0.5920 -0.0110 -0.0001 0.7062 0.0072 -0.3581 -0.0446 0.1394 -0.0046 -0.0180 0.0089 -0.0039 0.0173 -0.0137 25. (1.98416) BD ( 1) C 9 - H 12 ( 61.72%) 0.7856* C 9 s( 29.64%)p 2.37( 70.26%)d 0.00( 0.10%) 0.0003 -0.5442 -0.0146 0.0011 -0.0772 0.0026 0.8266 -0.0154 0.1148 -0.0022 0.0051 0.0006 -0.0080 0.0264 0.0152 ( 38.28%) 0.6187* H 12 s(100.00%) -1.0000 -0.0012 26. (1.98137) BD ( 1) C 10 - H 11 ( 63.86%) 0.7991* C 10 s( 31.13%)p 2.21( 68.77%)d 0.00( 0.10%) 0.0003 -0.5578 -0.0157 0.0003 0.6460 -0.0163 0.4525 -0.0064 0.2555 -0.0070 -0.0220 -0.0139 -0.0094 -0.0085 0.0109 ( 36.14%) 0.6012* H 11 s(100.00%) -1.0000 -0.0032 27. (1.99938) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99929) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99900) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0003 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99911) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99898) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99907) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99908) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99908) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99910) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99907) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99978) CR ( 1) O 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.97605) LP ( 1) O 18 s( 57.03%)p 0.75( 42.90%)d 0.00( 0.06%) -0.0004 0.7552 0.0048 0.0013 0.2100 0.0027 -0.6186 -0.0075 -0.0473 -0.0001 0.0138 -0.0010 -0.0036 0.0179 0.0110 39. (1.92345) LP ( 2) O 18 s( 0.15%)p99.99( 99.63%)d 1.42( 0.22%) 0.0000 0.0384 0.0062 0.0010 0.8284 -0.0076 0.3603 -0.0019 -0.4245 0.0029 0.0300 0.0102 -0.0167 -0.0293 -0.0037 40. (0.00272) RY*( 1) C 1 s( 0.29%)p99.99( 97.01%)d 9.40( 2.70%) 0.0000 -0.0063 0.0521 0.0112 -0.0091 -0.0798 -0.0204 -0.9791 0.0058 0.0679 -0.1419 0.0141 0.0721 0.0352 0.0164 41. (0.00060) RY*( 2) C 1 s( 28.67%)p 2.39( 68.38%)d 0.10( 2.95%) 0.0000 -0.0113 0.5353 -0.0063 0.0211 -0.7616 -0.0051 0.0890 -0.0074 0.3088 0.1388 -0.0194 -0.0706 0.0638 0.0284 42. (0.00034) RY*( 3) C 1 s( 0.04%)p99.99( 59.21%)d99.99( 40.75%) 0.0000 -0.0001 0.0182 -0.0086 0.0096 0.3202 0.0036 0.0125 0.0211 0.6992 -0.0473 0.3581 -0.3498 0.2317 -0.3177 43. (0.00011) RY*( 4) C 1 s( 27.21%)p 0.77( 20.97%)d 1.90( 51.82%) 0.0000 0.0073 0.5119 0.0998 -0.0241 0.4059 0.0136 -0.0779 0.0076 -0.1951 0.4243 -0.3485 -0.1282 0.4473 0.0144 44. (0.00002) RY*( 5) C 1 s( 19.40%)p 0.27( 5.22%)d 3.89( 75.38%) 45. (0.00000) RY*( 6) C 1 s( 94.97%)p 0.01( 0.69%)d 0.05( 4.33%) 46. (0.00001) RY*( 7) C 1 s( 2.57%)p 7.16( 18.42%)d30.73( 79.01%) 47. (0.00000) RY*( 8) C 1 s( 4.43%)p 2.22( 9.85%)d19.35( 85.72%) 48. (0.00001) RY*( 9) C 1 s( 20.71%)p 0.50( 10.32%)d 3.33( 68.97%) 49. (0.00000) RY*(10) C 1 s( 1.73%)p 6.00( 10.37%)d50.89( 87.90%) 50. (0.01703) RY*( 1) C 2 s( 14.79%)p 5.76( 85.14%)d 0.00( 0.07%) 0.0000 0.0506 0.3804 -0.0246 0.0114 -0.4323 -0.0620 0.8102 -0.0093 0.0628 -0.0067 0.0061 -0.0221 0.0066 0.0110 51. (0.00513) RY*( 2) C 2 s( 0.10%)p99.99( 73.72%)d99.99( 26.19%) 0.0000 -0.0066 -0.0178 0.0251 0.0069 -0.7529 0.0128 -0.4022 -0.0319 0.0857 -0.3501 -0.0997 0.0414 0.3572 0.0023 52. (0.00309) RY*( 3) C 2 s( 3.80%)p 9.99( 37.98%)d15.30( 58.21%) 0.0000 0.0025 0.1946 0.0127 0.0525 0.3764 0.0092 0.0824 0.0317 0.4770 -0.2482 -0.2921 0.5139 0.3969 0.1164 53. (0.00200) RY*( 4) C 2 s( 0.06%)p99.99( 47.05%)d99.99( 52.90%) 0.0000 0.0005 0.0173 0.0167 -0.0031 0.2737 0.0014 0.1702 -0.0510 -0.6033 -0.4316 0.0180 -0.2628 0.5212 -0.0412 54. (0.00091) RY*( 5) C 2 s( 26.96%)p 0.44( 11.96%)d 2.27( 61.09%) 0.0000 -0.0037 0.5192 0.0009 0.0148 0.0980 -0.0362 -0.2297 -0.0124 0.2356 0.3048 -0.2079 -0.6325 0.2303 0.1472 55. (0.00051) RY*( 6) C 2 s( 31.67%)p 0.40( 12.70%)d 1.76( 55.63%) 0.0000 -0.0075 0.5585 0.0692 0.0090 -0.0099 -0.0138 -0.2302 -0.0060 -0.2713 0.2764 0.3699 0.4101 0.1368 -0.3952 56. (0.00026) RY*( 7) C 2 s( 19.45%)p 0.21( 4.09%)d 3.93( 76.46%) 0.0000 -0.0122 0.4219 0.1277 -0.0089 0.1070 0.0198 -0.1476 -0.0053 0.0847 -0.6583 0.1818 -0.1112 -0.5320 0.0535 57. (0.00011) RY*( 8) C 2 s( 86.01%)p 0.03( 2.98%)d 0.13( 11.01%) 0.0000 0.0024 -0.0065 0.9274 0.0046 -0.0414 -0.0084 0.0241 0.0025 -0.1655 0.1157 -0.2457 0.0767 -0.0507 0.1672 58. (0.00004) RY*( 9) C 2 s( 16.79%)p 1.47( 24.62%)d 3.49( 58.59%) 59. (0.00001) RY*(10) C 2 s( 0.48%)p 0.87( 0.42%)d99.99( 99.10%) 60. (0.00635) RY*( 1) C 3 s( 0.92%)p99.99( 96.92%)d 2.36( 2.17%) 0.0000 0.0014 0.0958 0.0015 0.0129 0.5033 -0.0095 -0.8457 -0.0046 0.0162 -0.1313 0.0644 0.0099 -0.0033 -0.0130 61. (0.00309) RY*( 2) C 3 s( 0.30%)p99.99( 97.86%)d 6.08( 1.84%) 0.0000 -0.0197 0.0087 0.0505 -0.0277 0.7474 -0.0158 0.4254 -0.0072 -0.4878 0.0883 0.0295 -0.0127 -0.0951 -0.0221 62. (0.00114) RY*( 3) C 3 s( 11.14%)p 7.38( 82.14%)d 0.60( 6.72%) 0.0000 0.0068 0.3286 0.0580 0.0195 -0.4067 0.0014 -0.2432 -0.0305 -0.7717 0.1861 0.0263 0.1424 -0.0970 -0.0472 63. (0.00054) RY*( 4) C 3 s( 79.49%)p 0.15( 11.58%)d 0.11( 8.93%) 0.0000 0.0027 0.8905 0.0425 0.0199 0.0802 -0.0006 0.1282 0.0069 0.3042 0.1342 -0.0337 -0.2114 -0.1364 0.0829 64. (0.00013) RY*( 5) C 3 s( 7.64%)p 0.24( 1.79%)d11.86( 90.57%) 0.0000 0.0016 0.2281 0.1559 -0.0180 0.0369 -0.0228 0.0846 0.0108 -0.0920 -0.3334 -0.1474 0.2374 0.8393 0.1096 65. (0.00010) RY*( 6) C 3 s( 0.86%)p 3.69( 3.17%)d99.99( 95.97%) 66. (0.00007) RY*( 7) C 3 s( 3.87%)p 0.77( 2.98%)d24.04( 93.14%) 67. (0.00001) RY*( 8) C 3 s( 0.46%)p 6.80( 3.13%)d99.99( 96.41%) 68. (0.00001) RY*( 9) C 3 s( 94.73%)p 0.01( 0.56%)d 0.05( 4.72%) 69. (0.00001) RY*(10) C 3 s( 0.65%)p 0.31( 0.20%)d99.99( 99.15%) 70. (0.00838) RY*( 1) C 4 s( 0.23%)p99.99( 97.43%)d10.11( 2.34%) 0.0000 -0.0015 0.0475 -0.0074 -0.0046 -0.1604 -0.0235 -0.9734 -0.0055 0.0206 0.0593 -0.0488 -0.0248 -0.1298 0.0054 71. (0.00428) RY*( 2) C 4 s( 0.75%)p99.99( 96.62%)d 3.48( 2.63%) 0.0000 0.0175 0.0843 -0.0117 -0.0279 0.8899 0.0033 -0.1329 0.0175 0.3943 0.1137 0.1104 -0.0202 0.0054 0.0266 72. (0.00105) RY*( 3) C 4 s( 1.18%)p32.78( 38.69%)d50.93( 60.13%) 0.0000 -0.0044 0.1017 0.0379 0.0058 -0.3398 -0.0006 0.0763 0.0370 0.5140 0.1650 0.7066 -0.1837 -0.1891 0.0722 73. (0.00056) RY*( 4) C 4 s( 66.99%)p 0.20( 13.54%)d 0.29( 19.46%) 0.0000 0.0051 0.8176 0.0375 -0.0272 0.0985 -0.0212 0.0120 0.0024 -0.3527 -0.3429 0.1962 -0.0511 -0.1852 0.0402 74. (0.00016) RY*( 5) C 4 s( 27.61%)p 0.90( 24.93%)d 1.72( 47.46%) 0.0000 0.0019 0.5253 0.0094 0.0151 -0.2070 -0.0188 0.1083 -0.0001 0.4406 0.3739 -0.5673 0.0418 0.0874 0.0606 75. (0.00005) RY*( 6) C 4 s( 0.51%)p47.15( 24.16%)d99.99( 75.33%) 76. (0.00002) RY*( 7) C 4 s( 99.83%)p 0.00( 0.06%)d 0.00( 0.11%) 77. (0.00001) RY*( 8) C 4 s( 0.14%)p21.85( 3.01%)d99.99( 96.85%) 78. (0.00001) RY*( 9) C 4 s( 1.97%)p 1.00( 1.96%)d48.85( 96.07%) 79. (0.00001) RY*(10) C 4 s( 0.80%)p 0.03( 0.02%)d99.99( 99.18%) 80. (0.00757) RY*( 1) C 5 s( 1.57%)p60.85( 95.51%)d 1.86( 2.92%) 0.0000 -0.0067 0.1237 0.0186 -0.0076 -0.9702 0.0158 -0.0348 0.0067 -0.1106 0.1550 -0.0113 0.0651 -0.0274 0.0076 81. (0.00564) RY*( 2) C 5 s( 0.76%)p99.99( 96.43%)d 3.67( 2.80%) 0.0000 -0.0035 0.0850 0.0199 -0.0076 0.0016 -0.0085 0.9734 -0.0097 -0.1290 0.0348 -0.0185 0.0031 -0.1625 0.0082 82. (0.00134) RY*( 3) C 5 s( 0.00%)p 1.00( 87.14%)d 0.15( 12.86%) 0.0000 0.0019 -0.0033 0.0036 -0.0090 -0.1146 -0.0085 0.1290 0.0217 0.9171 -0.1501 -0.1900 0.2619 0.0365 0.0066 83. (0.00081) RY*( 4) C 5 s( 0.03%)p99.99( 3.47%)d99.99( 96.50%) 0.0000 0.0002 0.0153 0.0047 -0.0009 -0.0267 -0.0001 0.0073 -0.0040 0.1842 0.2619 -0.3705 -0.7638 -0.0315 -0.4180 84. (0.00030) RY*( 5) C 5 s( 9.20%)p 0.85( 7.82%)d 9.02( 82.98%) 0.0000 0.0009 0.3024 -0.0247 0.0048 0.0677 0.0179 -0.1144 0.0087 -0.2452 -0.2497 -0.7429 0.3135 -0.3071 -0.1515 85. (0.00026) RY*( 6) C 5 s( 80.82%)p 0.05( 3.95%)d 0.19( 15.23%) 0.0000 0.0049 0.8887 -0.1356 -0.0057 0.1134 -0.0013 -0.0777 -0.0033 0.1434 0.1427 0.2471 -0.1288 -0.1191 0.2002 86. (0.00015) RY*( 7) C 5 s( 5.05%)p 0.50( 2.53%)d18.29( 92.41%) 0.0000 0.0021 0.2184 0.0531 -0.0062 0.0649 -0.0250 0.0993 0.0025 -0.1029 0.2397 -0.2301 0.1915 0.8757 -0.1010 87. (0.00007) RY*( 8) C 5 s( 2.11%)p 1.42( 3.00%)d44.90( 94.88%) 88. (0.00003) RY*( 9) C 5 s( 92.38%)p 0.00( 0.29%)d 0.08( 7.33%) 89. (0.00001) RY*(10) C 5 s( 8.15%)p 0.01( 0.07%)d11.27( 91.78%) 90. (0.00621) RY*( 1) C 6 s( 0.09%)p99.99( 96.14%)d41.49( 3.77%) 0.0000 -0.0059 0.0246 0.0164 -0.0025 -0.2354 0.0282 0.9480 0.0038 0.0806 0.0215 0.0489 -0.0227 0.1844 0.0173 91. (0.00344) RY*( 2) C 6 s( 0.36%)p99.99( 98.54%)d 3.10( 1.11%) 0.0000 -0.0139 0.0537 0.0222 -0.0399 0.9276 -0.0015 0.1980 -0.0114 0.2897 0.1004 -0.0055 0.0213 0.0218 0.0056 92. (0.00092) RY*( 3) C 6 s( 0.09%)p29.55( 2.53%)d99.99( 97.38%) 0.0000 -0.0003 0.0271 0.0109 0.0047 0.0573 0.0016 0.0276 -0.0162 -0.1448 -0.1081 0.8339 0.0094 -0.2592 0.4466 93. (0.00067) RY*( 4) C 6 s( 0.03%)p99.99( 93.41%)d99.99( 6.56%) 0.0000 0.0006 0.0181 -0.0029 0.0043 0.2503 0.0008 0.1464 -0.0125 -0.9219 -0.0063 -0.1562 0.1964 0.0376 -0.0338 94. (0.00024) RY*( 5) C 6 s( 88.41%)p 0.01( 0.74%)d 0.12( 10.85%) 0.0000 0.0065 0.9375 0.0713 0.0170 -0.0800 -0.0204 -0.0171 0.0022 0.0054 0.2643 -0.0807 0.0419 -0.1559 0.0776 95. (0.00009) RY*( 6) C 6 s( 5.99%)p 0.18( 1.05%)d15.51( 92.96%) 96. (0.00001) RY*( 7) C 6 s( 99.63%)p 0.00( 0.04%)d 0.00( 0.33%) 97. (0.00002) RY*( 8) C 6 s( 4.38%)p 0.86( 3.75%)d20.98( 91.87%) 98. (0.00001) RY*( 9) C 6 s( 0.10%)p37.44( 3.88%)d99.99( 96.02%) 99. (0.00001) RY*(10) C 6 s( 0.98%)p 0.22( 0.22%)d99.99( 98.80%) 100. (0.00614) RY*( 1) C 7 s( 0.61%)p99.99( 95.27%)d 6.74( 4.12%) 0.0000 -0.0110 0.0710 0.0308 0.0254 0.7520 0.0170 0.5521 0.0091 0.2852 -0.1804 -0.0483 -0.0390 -0.0690 -0.0069 101. (0.00371) RY*( 2) C 7 s( 0.36%)p99.99( 99.29%)d 0.99( 0.35%) 0.0000 0.0002 0.0595 0.0070 -0.0327 0.5711 0.0449 -0.8132 -0.0021 0.0489 -0.0254 0.0046 -0.0135 0.0518 0.0035 102. (0.00082) RY*( 3) C 7 s( 0.02%)p99.99( 14.26%)d99.99( 85.72%) 0.0000 -0.0001 0.0108 0.0110 0.0006 -0.1057 -0.0006 -0.0462 -0.0021 0.3595 -0.1182 -0.5206 0.7027 0.2654 -0.0890 103. (0.00061) RY*( 4) C 7 s( 0.07%)p99.99( 80.47%)d99.99( 19.46%) 0.0000 0.0000 0.0250 0.0085 -0.0063 -0.2402 -0.0042 -0.1164 0.0215 0.8561 0.1092 0.0571 -0.4080 -0.0669 -0.0920 104. (0.00025) RY*( 5) C 7 s( 94.34%)p 0.01( 0.50%)d 0.05( 5.16%) 0.0000 0.0044 0.9707 0.0335 -0.0214 -0.0459 -0.0140 0.0309 -0.0084 -0.0352 0.2108 0.0096 0.0446 0.0121 0.0701 105. (0.00011) RY*( 6) C 7 s( 0.49%)p 1.05( 0.51%)d99.99( 99.00%) 0.0000 0.0009 0.0650 -0.0261 0.0193 -0.0340 -0.0301 0.0493 0.0006 -0.0163 -0.3335 0.1865 -0.2417 0.8855 0.0384 106. (0.00000) RY*( 7) C 7 s( 0.08%)p50.59( 3.88%)d99.99( 96.05%) 107. (0.00001) RY*( 8) C 7 s( 99.81%)p 0.00( 0.11%)d 0.00( 0.08%) 108. (0.00001) RY*( 9) C 7 s( 3.75%)p 1.23( 4.60%)d24.44( 91.65%) 109. (0.00001) RY*(10) C 7 s( 0.51%)p 2.78( 1.43%)d99.99( 98.06%) 110. (0.00597) RY*( 1) C 8 s( 0.90%)p99.99( 94.71%)d 4.90( 4.39%) 0.0000 -0.0111 0.0883 0.0325 0.0277 0.8581 -0.0150 -0.4249 0.0056 0.1708 0.1573 -0.0171 0.0606 -0.1222 0.0168 111. (0.00346) RY*( 2) C 8 s( 0.02%)p99.99( 99.65%)d15.09( 0.33%) 0.0000 0.0006 0.0146 0.0015 -0.0225 0.3869 -0.0481 0.8834 -0.0139 0.2517 0.0314 0.0133 -0.0037 0.0455 0.0033 112. (0.00087) RY*( 3) C 8 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 0.0000 -0.0001 0.0026 0.0033 -0.0033 0.0110 -0.0020 0.0106 0.0108 -0.0320 -0.2970 0.3277 0.7948 0.0215 0.4134 113. (0.00065) RY*( 4) C 8 s( 0.00%)p 1.00( 94.79%)d 0.05( 5.21%) 0.0000 -0.0001 0.0040 0.0017 -0.0056 -0.2607 -0.0028 -0.1499 0.0209 0.9257 -0.0015 -0.1651 0.1335 0.0685 -0.0485 114. (0.00018) RY*( 5) C 8 s( 91.34%)p 0.00( 0.26%)d 0.09( 8.41%) 0.0000 0.0056 0.9557 -0.0014 -0.0208 -0.0402 0.0167 -0.0033 -0.0030 -0.0146 -0.0936 -0.0005 -0.0964 0.2366 0.1002 115. (0.00012) RY*( 6) C 8 s( 1.57%)p 0.26( 0.40%)d62.45( 98.03%) 0.0000 0.0010 0.1225 -0.0263 -0.0168 0.0150 -0.0297 0.0480 -0.0094 0.0153 -0.6005 -0.2981 -0.0515 -0.7244 -0.0594 116. (0.00000) RY*( 7) C 8 s( 0.33%)p15.10( 4.91%)d99.99( 94.77%) 117. (0.00001) RY*( 8) C 8 s( 99.82%)p 0.00( 0.10%)d 0.00( 0.07%) 118. (0.00001) RY*( 9) C 8 s( 4.95%)p 0.98( 4.85%)d18.24( 90.21%) 119. (0.00001) RY*(10) C 8 s( 1.13%)p 0.45( 0.51%)d87.04( 98.36%) 120. (0.00629) RY*( 1) C 9 s( 1.04%)p91.29( 94.89%)d 3.91( 4.07%) 0.0000 -0.0114 0.0952 0.0346 0.0018 0.1168 -0.0304 -0.9580 -0.0050 -0.1284 0.0313 0.0491 -0.0257 0.1904 0.0196 121. (0.00349) RY*( 2) C 9 s( 0.03%)p99.99( 99.61%)d11.42( 0.36%) 0.0000 0.0001 0.0177 -0.0014 -0.0523 0.9480 -0.0031 0.0764 -0.0145 0.2977 -0.0569 -0.0097 -0.0150 0.0045 -0.0015 122. (0.00082) RY*( 3) C 9 s( 0.01%)p99.99( 11.85%)d99.99( 88.14%) 0.0000 -0.0002 0.0109 0.0028 0.0013 -0.0975 0.0006 -0.0568 -0.0017 0.3252 -0.1753 0.7765 0.0643 -0.2204 0.4416 123. (0.00052) RY*( 4) C 9 s( 0.95%)p86.04( 81.45%)d18.59( 17.60%) 0.0000 0.0003 0.0964 0.0132 -0.0050 -0.2594 -0.0002 -0.1389 0.0212 0.8529 -0.0066 -0.3266 0.2122 0.1105 -0.1098 124. (0.00022) RY*( 5) C 9 s( 93.54%)p 0.01( 1.19%)d 0.06( 5.27%) 0.0000 0.0051 0.9668 0.0270 -0.0010 0.0042 0.0262 0.0651 0.0027 -0.0832 0.0167 -0.0642 -0.0152 -0.2099 0.0634 125. (0.00012) RY*( 6) C 9 s( 0.10%)p 4.90( 0.47%)d99.99( 99.43%) 0.0000 0.0000 0.0304 -0.0068 0.0342 -0.0535 0.0030 -0.0098 0.0107 -0.0221 -0.9366 -0.1167 -0.2959 0.1061 -0.0681 126. (0.00001) RY*( 7) C 9 s( 99.88%)p 0.00( 0.11%)d 0.00( 0.01%) 127. (0.00000) RY*( 8) C 9 s( 0.01%)p 1.00( 5.61%)d16.82( 94.38%) 128. (0.00001) RY*( 9) C 9 s( 4.02%)p 1.18( 4.76%)d22.69( 91.22%) 129. (0.00001) RY*(10) C 9 s( 0.48%)p 0.74( 0.35%)d99.99( 99.17%) 130. (0.00612) RY*( 1) C 10 s( 0.11%)p99.99( 96.45%)d30.62( 3.44%) 0.0000 -0.0063 0.0281 0.0171 -0.0257 -0.8202 -0.0169 -0.4579 -0.0086 -0.2847 -0.1623 -0.0435 -0.0363 -0.0692 -0.0043 131. (0.00399) RY*( 2) C 10 s( 0.32%)p99.99( 99.11%)d 1.76( 0.57%) 0.0000 -0.0094 0.0535 0.0165 -0.0288 0.5113 0.0375 -0.8492 -0.0049 -0.0795 -0.0023 -0.0347 0.0148 -0.0644 -0.0093 132. (0.00099) RY*( 3) C 10 s( 0.11%)p99.99( 46.25%)d99.99( 53.64%) 0.0000 -0.0010 0.0322 0.0103 0.0008 -0.1533 0.0022 -0.1390 0.0006 0.6478 -0.0871 -0.3295 0.6257 0.1689 0.0133 133. (0.00064) RY*( 4) C 10 s( 2.21%)p22.21( 49.05%)d22.07( 48.74%) 0.0000 0.0014 0.1454 0.0305 0.0062 0.1436 0.0006 0.1678 -0.0122 -0.6645 -0.0794 -0.4654 0.4323 0.2469 -0.1288 134. (0.00022) RY*( 5) C 10 s( 92.71%)p 0.01( 0.82%)d 0.07( 6.47%) 0.0000 0.0059 0.9628 -0.0095 0.0226 -0.0464 0.0107 0.0217 0.0099 0.0695 0.2147 0.0609 -0.0631 -0.0188 0.1028 135. (0.00011) RY*( 6) C 10 s( 0.27%)p 4.16( 1.13%)d99.99( 98.60%) 0.0000 -0.0003 0.0492 -0.0172 -0.0208 0.0078 0.0303 -0.0746 0.0026 0.0658 -0.2909 0.1408 -0.2926 0.8919 0.0207 136. (0.00004) RY*( 7) C 10 s( 2.66%)p 1.45( 3.86%)d35.14( 93.48%) 137. (0.00001) RY*( 8) C 10 s( 99.80%)p 0.00( 0.08%)d 0.00( 0.12%) 138. (0.00002) RY*( 9) C 10 s( 0.77%)p 2.84( 2.20%)d99.99( 97.03%) 139. (0.00001) RY*(10) C 10 s( 1.07%)p 1.28( 1.37%)d91.37( 97.56%) 140. (0.00124) RY*( 1) H 11 s(100.00%) -0.0032 1.0000 141. (0.00048) RY*( 1) H 12 s(100.00%) -0.0012 1.0000 142. (0.00046) RY*( 1) H 13 s(100.00%) -0.0011 1.0000 143. (0.00050) RY*( 1) H 14 s(100.00%) -0.0011 1.0000 144. (0.00065) RY*( 1) H 15 s(100.00%) -0.0013 1.0000 145. (0.00095) RY*( 1) H 16 s(100.00%) -0.0012 1.0000 146. (0.00072) RY*( 1) H 17 s(100.00%) -0.0011 1.0000 147. (0.00358) RY*( 1) O 18 s( 1.09%)p89.16( 97.08%)d 1.68( 1.83%) 0.0000 0.0001 0.1043 0.0032 -0.0142 -0.8252 -0.0031 -0.3904 0.0048 0.3704 0.0951 0.0319 -0.0401 -0.0815 0.0052 148. (0.00039) RY*( 2) O 18 s( 45.43%)p 0.93( 42.11%)d 0.27( 12.47%) 0.0000 0.0097 0.6429 -0.2019 -0.0137 -0.2643 0.0211 0.2515 0.0072 -0.5360 0.2144 0.0257 -0.1198 0.1825 0.1742 149. (0.00028) RY*( 3) O 18 s( 25.27%)p 2.27( 57.34%)d 0.69( 17.40%) 0.0000 0.0105 0.5021 -0.0203 -0.0142 0.3583 0.0294 0.0028 -0.0036 0.6662 0.2297 0.0339 0.0851 0.2813 0.1836 150. (0.00021) RY*( 4) O 18 s( 1.58%)p46.39( 73.11%)d16.06( 25.31%) 0.0000 -0.0117 0.1250 0.0031 0.0101 -0.2155 -0.0401 0.7714 -0.0059 0.2963 -0.2355 0.0353 0.1330 -0.3491 -0.2384 151. (0.00005) RY*( 5) O 18 s( 1.97%)p 1.19( 2.35%)d48.48( 95.68%) 152. (0.00001) RY*( 6) O 18 s( 96.61%)p 0.02( 1.49%)d 0.02( 1.90%) 153. (0.00001) RY*( 7) O 18 s( 0.15%)p 1.54( 0.23%)d99.99( 99.62%) 154. (0.00001) RY*( 8) O 18 s( 21.63%)p 0.91( 19.74%)d 2.71( 58.63%) 155. (0.00000) RY*( 9) O 18 s( 0.52%)p 5.16( 2.69%)d99.99( 96.79%) 156. (0.00000) RY*(10) O 18 s( 5.80%)p 0.86( 4.98%)d15.38( 89.22%) 157. (0.00102) RY*( 1) H 19 s(100.00%) -0.0008 1.0000 158. (0.00059) RY*( 1) H 20 s(100.00%) -0.0004 1.0000 159. (0.00059) RY*( 1) H 21 s(100.00%) -0.0003 1.0000 160. (0.03828) BD*( 1) C 1 - C 2 ( 48.76%) 0.6983* C 1 s( 26.98%)p 2.70( 72.89%)d 0.00( 0.12%) -0.0002 -0.5194 0.0081 -0.0009 -0.7773 -0.0105 0.0969 0.0108 0.3394 0.0044 0.0043 0.0215 -0.0022 -0.0261 0.0071 ( 51.24%) -0.7158* C 2 s( 33.99%)p 1.94( 65.87%)d 0.00( 0.13%) 0.0001 -0.5827 -0.0194 -0.0017 0.7382 -0.0074 -0.0620 0.0227 -0.3307 -0.0022 0.0106 0.0206 -0.0048 -0.0262 0.0084 161. (0.00341) BD*( 1) C 1 - H 19 ( 37.65%) 0.6136* C 1 s( 25.04%)p 2.99( 74.85%)d 0.00( 0.11%) 0.0000 -0.5004 -0.0008 0.0001 0.3289 0.0080 0.7664 -0.0136 -0.2294 -0.0026 -0.0176 0.0048 0.0129 0.0203 0.0137 ( 62.35%) -0.7896* H 19 s(100.00%) -1.0000 -0.0008 162. (0.00455) BD*( 1) C 1 - H 20 ( 38.36%) 0.6194* C 1 s( 24.10%)p 3.14( 75.78%)d 0.00( 0.12%) 0.0001 -0.4909 -0.0021 0.0003 -0.0432 0.0165 -0.5119 0.0067 -0.7025 -0.0043 -0.0032 -0.0059 -0.0292 0.0103 -0.0130 ( 61.64%) -0.7851* H 20 s(100.00%) -1.0000 -0.0004 163. (0.00441) BD*( 1) C 1 - H 21 ( 38.52%) 0.6207* C 1 s( 23.85%)p 3.19( 76.03%)d 0.00( 0.12%) 0.0001 -0.4884 -0.0025 0.0004 0.5325 0.0145 -0.3734 0.0059 0.5805 -0.0112 0.0160 -0.0219 0.0188 -0.0025 -0.0089 ( 61.48%) -0.7841* H 21 s(100.00%) -1.0000 -0.0003 164. (0.04820) BD*( 1) C 2 - C 3 ( 51.71%) 0.7191* C 2 s( 35.24%)p 1.83( 64.63%)d 0.00( 0.13%) 0.0001 0.5935 0.0101 -0.0002 0.4118 -0.0005 0.6450 -0.0007 -0.2464 -0.0053 0.0249 -0.0055 -0.0147 -0.0176 -0.0115 ( 48.29%) -0.6949* C 3 s( 32.73%)p 2.05( 67.16%)d 0.00( 0.11%) -0.0001 0.5721 -0.0022 0.0004 -0.3358 -0.0113 -0.7189 -0.0078 0.2046 -0.0004 0.0214 -0.0049 -0.0147 -0.0153 -0.0122 165. (0.01231) BD*( 1) C 2 - O 18 ( 66.20%) 0.8137* C 2 s( 30.58%)p 2.26( 69.23%)d 0.01( 0.19%) 0.0001 -0.5512 0.0442 0.0035 -0.3560 -0.0230 0.7480 0.0631 0.0379 0.0099 0.0308 -0.0027 -0.0061 0.0253 0.0173 ( 33.80%) -0.5813* O 18 s( 42.66%)p 1.33( 56.90%)d 0.01( 0.44%) 0.0000 -0.6531 0.0089 0.0024 0.2683 0.0036 -0.6939 -0.0083 -0.1241 -0.0004 0.0395 0.0036 -0.0142 0.0413 0.0304 166. (0.10286) BD*( 2) C 2 - O 18 ( 70.59%) 0.8402* C 2 s( 0.08%)p99.99( 99.63%)d 3.66( 0.29%) 0.0000 -0.0281 0.0034 0.0005 0.3942 -0.0282 0.1205 0.0012 0.9075 -0.0450 -0.0172 0.0175 -0.0450 0.0149 -0.0096 ( 29.41%) -0.5423* O 18 s( 0.11%)p99.99( 99.46%)d 4.09( 0.44%) 0.0000 -0.0327 0.0011 -0.0004 0.4412 -0.0011 0.0416 -0.0007 0.8934 0.0001 0.0260 -0.0199 0.0547 -0.0130 0.0116 167. (0.01211) BD*( 1) C 3 - C 4 ( 50.19%) 0.7085* C 3 s( 38.76%)p 1.58( 61.16%)d 0.00( 0.08%) 0.0000 0.6223 -0.0198 0.0008 0.7619 0.0304 0.0986 0.0267 -0.1404 -0.0032 0.0064 -0.0051 -0.0001 0.0237 -0.0121 ( 49.81%) -0.7057* C 4 s( 38.58%)p 1.59( 61.35%)d 0.00( 0.08%) 0.0000 0.6208 -0.0191 0.0004 -0.7367 -0.0322 -0.2587 0.0117 -0.0515 0.0017 0.0152 0.0004 0.0008 0.0196 -0.0130 168. (0.07745) BD*( 2) C 3 - C 4 ( 43.55%) 0.6599* C 3 s( 0.25%)p99.99( 99.67%)d 0.34( 0.08%) 0.0000 -0.0498 -0.0016 -0.0013 -0.1016 -0.0013 -0.2645 0.0051 -0.9568 0.0300 -0.0065 -0.0282 -0.0012 -0.0005 0.0000 ( 56.45%) -0.7514* C 4 s( 0.31%)p99.99( 99.55%)d 0.47( 0.15%) -0.0002 -0.0553 0.0046 0.0010 0.0951 0.0092 -0.2109 0.0084 -0.9702 0.0237 0.0078 0.0353 0.0103 -0.0040 -0.0047 169. (0.00916) BD*( 1) C 3 - H 17 ( 38.82%) 0.6231* C 3 s( 28.22%)p 2.54( 71.67%)d 0.00( 0.11%) -0.0006 0.5309 0.0171 -0.0016 -0.5420 0.0070 0.6338 -0.0029 -0.1454 -0.0036 -0.0270 0.0054 -0.0057 -0.0042 -0.0172 ( 61.18%) -0.7822* H 17 s(100.00%) 1.0000 0.0011 170. (0.02234) BD*( 1) C 4 - C 5 ( 50.47%) 0.7104* C 4 s( 34.60%)p 1.89( 65.30%)d 0.00( 0.10%) 0.0000 0.5882 -0.0060 0.0002 0.6489 0.0119 -0.4632 0.0010 0.1308 -0.0017 -0.0244 0.0070 -0.0064 0.0100 -0.0151 ( 49.53%) -0.7038* C 5 s( 31.71%)p 2.15( 68.19%)d 0.00( 0.10%) -0.0001 0.5631 -0.0017 -0.0021 -0.7148 0.0024 0.3886 0.0015 -0.1411 -0.0027 -0.0237 0.0082 -0.0037 0.0127 -0.0146 171. (0.00882) BD*( 1) C 4 - H 16 ( 38.79%) 0.6228* C 4 s( 26.50%)p 2.77( 73.38%)d 0.00( 0.13%) 0.0005 -0.5142 -0.0227 0.0004 -0.1583 0.0080 -0.8195 0.0134 0.1920 0.0031 -0.0109 0.0018 0.0122 0.0264 0.0170 ( 61.21%) -0.7824* H 16 s(100.00%) -1.0000 -0.0012 172. (0.01921) BD*( 1) C 5 - C 6 ( 48.99%) 0.6999* C 5 s( 33.16%)p 2.01( 66.75%)d 0.00( 0.09%) 0.0002 -0.5758 -0.0011 -0.0007 -0.6476 -0.0025 -0.4412 -0.0145 -0.2307 -0.0053 -0.0223 -0.0104 -0.0083 -0.0071 0.0120 ( 51.01%) -0.7142* C 6 s( 34.85%)p 1.87( 65.06%)d 0.00( 0.09%) 0.0000 -0.5903 0.0059 -0.0015 0.6494 0.0249 0.4136 -0.0072 0.2390 0.0052 -0.0218 -0.0123 -0.0081 -0.0085 0.0115 173. (0.02208) BD*( 1) C 5 - C 10 ( 48.28%) 0.6948* C 5 s( 35.06%)p 1.85( 64.87%)d 0.00( 0.08%) 0.0003 -0.5921 0.0003 -0.0017 -0.0509 0.0165 0.7981 0.0102 0.0933 0.0080 0.0044 0.0002 -0.0060 0.0239 0.0130 ( 51.72%) -0.7192* C 10 s( 33.75%)p 1.96( 66.15%)d 0.00( 0.09%) 0.0001 -0.5809 0.0099 -0.0007 0.1051 0.0252 -0.7969 -0.0186 -0.1203 0.0048 0.0045 0.0003 -0.0080 0.0254 0.0144 174. (0.35242) BD*( 2) C 5 - C 10 ( 45.52%) 0.6747* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0019 0.0013 0.0000 0.2564 -0.0079 0.1269 -0.0031 -0.9578 0.0196 -0.0015 -0.0094 0.0131 0.0063 0.0008 ( 54.48%) -0.7381* C 10 s( 0.01%)p99.99( 99.91%)d 7.34( 0.08%) 0.0002 0.0106 -0.0008 -0.0002 0.2648 -0.0063 0.1704 -0.0011 -0.9485 0.0142 0.0083 -0.0117 -0.0213 0.0000 -0.0130 175. (0.01289) BD*( 1) C 6 - C 7 ( 49.73%) 0.7052* C 6 s( 35.85%)p 1.79( 64.07%)d 0.00( 0.09%) 0.0001 -0.5986 0.0114 0.0002 -0.7052 -0.0351 0.3435 -0.0207 -0.1537 -0.0127 0.0207 -0.0081 0.0045 -0.0132 0.0135 ( 50.27%) -0.7090* C 7 s( 35.16%)p 1.84( 64.75%)d 0.00( 0.09%) 0.0001 -0.5929 0.0106 -0.0004 0.6983 0.0096 -0.3724 -0.0435 0.1387 -0.0035 0.0190 -0.0089 0.0039 -0.0159 0.0137 176. (0.31872) BD*( 2) C 6 - C 7 ( 51.23%) 0.7158* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0001 -0.0056 0.0000 -0.0002 -0.2691 0.0057 -0.1360 0.0026 0.9528 -0.0197 0.0042 0.0138 -0.0218 -0.0074 0.0020 ( 48.77%) -0.6984* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 -0.0001 0.0001 -0.2640 0.0071 -0.1401 0.0040 0.9535 -0.0254 0.0045 -0.0225 -0.0027 0.0062 -0.0133 177. (0.00990) BD*( 1) C 6 - H 15 ( 38.67%) 0.6219* C 6 s( 29.24%)p 2.42( 70.66%)d 0.00( 0.10%) 0.0003 -0.5405 -0.0142 0.0011 0.0758 -0.0104 -0.8309 0.0140 -0.1004 -0.0012 0.0053 0.0003 -0.0067 0.0269 0.0156 ( 61.33%) -0.7831* H 15 s(100.00%) -1.0000 -0.0013 178. (0.01420) BD*( 1) C 7 - C 8 ( 49.90%) 0.7064* C 7 s( 35.07%)p 1.85( 64.84%)d 0.00( 0.09%) -0.0001 0.5921 -0.0082 0.0008 0.0956 0.0368 -0.7932 -0.0233 -0.0901 0.0066 -0.0035 -0.0002 0.0067 -0.0250 -0.0144 ( 50.10%) -0.7078* C 8 s( 34.97%)p 1.86( 64.94%)d 0.00( 0.09%) -0.0001 0.5913 -0.0088 0.0004 -0.0543 0.0318 0.7951 0.0273 0.1113 0.0131 -0.0060 -0.0005 0.0064 -0.0248 -0.0146 179. (0.00988) BD*( 1) C 7 - H 14 ( 38.38%) 0.6195* C 7 s( 29.72%)p 2.36( 70.18%)d 0.00( 0.10%) 0.0003 -0.5450 -0.0155 0.0008 -0.6562 0.0124 -0.4571 0.0099 -0.2488 0.0046 -0.0235 -0.0128 -0.0089 -0.0084 0.0120 ( 61.62%) -0.7850* H 14 s(100.00%) -1.0000 -0.0011 180. (0.01427) BD*( 1) C 8 - C 9 ( 49.85%) 0.7060* C 8 s( 35.18%)p 1.84( 64.73%)d 0.00( 0.09%) 0.0001 -0.5931 0.0086 -0.0005 0.6217 0.0004 0.4481 0.0436 0.2409 0.0069 -0.0211 -0.0128 -0.0081 -0.0099 0.0111 ( 50.15%) -0.7082* C 9 s( 35.04%)p 1.85( 64.87%)d 0.00( 0.09%) 0.0001 -0.5919 0.0099 -0.0003 -0.6420 -0.0408 -0.4141 0.0150 -0.2511 -0.0088 -0.0222 -0.0124 -0.0089 -0.0076 0.0110 181. (0.32483) BD*( 2) C 8 - C 9 ( 51.35%) 0.7166* C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0026 -0.0001 -0.0002 -0.2637 0.0071 -0.1494 0.0045 0.9521 -0.0265 0.0039 -0.0240 0.0019 0.0073 -0.0124 ( 48.65%) -0.6975* C 9 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0006 -0.0004 0.0000 -0.2706 0.0067 -0.1567 0.0037 0.9491 -0.0253 -0.0080 0.0056 0.0234 0.0022 0.0099 182. (0.00979) BD*( 1) C 8 - H 13 ( 38.38%) 0.6195* C 8 s( 29.80%)p 2.35( 70.10%)d 0.00( 0.10%) 0.0003 -0.5457 -0.0143 0.0007 -0.7338 0.0145 0.3754 -0.0069 -0.1458 0.0028 0.0218 -0.0086 0.0042 -0.0158 0.0148 ( 61.62%) -0.7850* H 13 s(100.00%) -1.0000 -0.0011 183. (0.01324) BD*( 1) C 9 - C 10 ( 49.97%) 0.7069* C 9 s( 35.27%)p 1.83( 64.64%)d 0.00( 0.09%) 0.0001 -0.5939 0.0079 -0.0010 0.7103 0.0357 -0.3444 0.0197 0.1460 0.0134 0.0213 -0.0078 0.0042 -0.0132 0.0140 ( 50.03%) -0.7073* C 10 s( 35.06%)p 1.85( 64.85%)d 0.00( 0.09%) 0.0001 -0.5920 0.0110 0.0001 -0.7062 -0.0072 0.3581 0.0446 -0.1394 0.0046 0.0180 -0.0089 0.0039 -0.0173 0.0137 184. (0.00987) BD*( 1) C 9 - H 12 ( 38.28%) 0.6187* C 9 s( 29.64%)p 2.37( 70.26%)d 0.00( 0.10%) -0.0003 0.5442 0.0146 -0.0011 0.0772 -0.0026 -0.8266 0.0154 -0.1148 0.0022 -0.0051 -0.0006 0.0080 -0.0264 -0.0152 ( 61.72%) -0.7856* H 12 s(100.00%) 1.0000 0.0012 185. (0.01507) BD*( 1) C 10 - H 11 ( 36.14%) 0.6012* C 10 s( 31.13%)p 2.21( 68.77%)d 0.00( 0.10%) -0.0003 0.5578 0.0157 -0.0003 -0.6460 0.0163 -0.4525 0.0064 -0.2555 0.0070 0.0220 0.0139 0.0094 0.0085 -0.0109 ( 63.86%) -0.7991* H 11 s(100.00%) 1.0000 0.0032 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 113.4 352.5 -- -- -- 65.5 176.9 4.2 2. BD ( 1) C 1 - H 19 75.0 247.7 74.3 245.9 1.9 -- -- -- 3. BD ( 1) C 1 - H 20 36.6 85.8 35.6 87.0 1.2 -- -- -- 4. BD ( 1) C 1 - H 21 131.4 144.6 130.8 146.1 1.2 -- -- -- 5. BD ( 1) C 2 - C 3 105.9 62.2 108.2 57.4 5.1 75.8 244.5 2.8 6. BD ( 1) C 2 - O 18 95.9 293.4 93.1 295.0 3.3 80.6 111.2 4.1 7. BD ( 2) C 2 - O 18 95.9 293.4 155.9 198.4 86.6 153.7 185.3 87.5 8. BD ( 1) C 3 - C 4 93.2 13.3 100.2 9.0 8.2 93.5 197.8 8.1 9. BD ( 2) C 3 - C 4 93.2 13.3 16.8 68.4 83.6 13.5 117.3 83.6 10. BD ( 1) C 3 - H 17 99.1 129.8 100.2 130.3 1.3 -- -- -- 11. BD ( 1) C 4 - C 5 80.5 328.3 80.9 325.0 3.2 100.0 151.3 3.1 13. BD ( 1) C 5 - C 6 73.3 33.6 73.4 35.0 1.4 107.2 211.1 2.5 14. BD ( 1) C 5 - C 10 97.7 276.0 97.1 272.4 3.6 82.0 99.1 3.0 15. BD ( 2) C 5 - C 10 97.7 276.0 16.5 206.5 91.8 161.7 33.2 89.2 16. BD ( 1) C 6 - C 7 79.4 333.1 78.4 336.4 3.4 99.4 149.6 3.7 17. BD ( 2) C 6 - C 7 79.4 333.1 162.4 26.9 90.0 162.6 27.9 89.6 19. BD ( 1) C 7 - C 8 97.2 275.4 95.8 279.2 4.0 81.4 91.6 4.1 21. BD ( 1) C 8 - C 9 107.8 214.2 107.4 218.3 4.0 71.8 30.3 3.7 22. BD ( 2) C 8 - C 9 107.8 214.2 162.3 29.5 89.8 18.3 210.1 90.4 24. BD ( 1) C 9 - C 10 100.2 153.5 101.1 156.5 3.0 80.7 330.6 3.1 38. LP ( 1) O 18 -- -- 94.1 288.8 -- -- -- -- 39. LP ( 2) O 18 -- -- 115.2 23.6 -- -- -- -- 166. BD*( 2) C 2 - O 18 95.9 293.4 155.9 198.4 86.6 153.7 185.3 87.5 174. BD*( 2) C 5 - C 10 97.7 276.0 16.5 206.5 91.8 161.7 33.2 89.2 176. BD*( 2) C 6 - C 7 79.4 333.1 162.4 26.9 90.0 162.6 27.9 89.6 181. BD*( 2) C 8 - C 9 107.8 214.2 162.3 29.5 89.8 18.3 210.1 90.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 60. RY*( 1) C 3 2.04 2.21 0.060 1. BD ( 1) C 1 - C 2 / 61. RY*( 2) C 3 0.78 1.90 0.035 1. BD ( 1) C 1 - C 2 /147. RY*( 1) O 18 2.04 2.51 0.064 1. BD ( 1) C 1 - C 2 /167. BD*( 1) C 3 - C 4 3.07 1.76 0.066 2. BD ( 1) C 1 - H 19 / 50. RY*( 1) C 2 0.75 1.67 0.032 2. BD ( 1) C 1 - H 19 /164. BD*( 1) C 2 - C 3 4.43 1.40 0.071 2. BD ( 1) C 1 - H 19 /165. BD*( 1) C 2 - O 18 0.91 1.56 0.034 3. BD ( 1) C 1 - H 20 / 51. RY*( 2) C 2 0.69 2.20 0.035 3. BD ( 1) C 1 - H 20 /165. BD*( 1) C 2 - O 18 2.03 1.57 0.050 3. BD ( 1) C 1 - H 20 /166. BD*( 2) C 2 - O 18 6.10 0.91 0.068 4. BD ( 1) C 1 - H 21 / 53. RY*( 4) C 2 0.70 2.61 0.038 4. BD ( 1) C 1 - H 21 /165. BD*( 1) C 2 - O 18 2.44 1.57 0.055 4. BD ( 1) C 1 - H 21 /166. BD*( 2) C 2 - O 18 5.80 0.91 0.066 5. BD ( 1) C 2 - C 3 / 40. RY*( 1) C 1 1.93 1.85 0.053 5. BD ( 1) C 2 - C 3 / 70. RY*( 1) C 4 1.98 2.22 0.059 5. BD ( 1) C 2 - C 3 / 71. RY*( 2) C 4 2.77 1.91 0.065 5. BD ( 1) C 2 - C 3 /147. RY*( 1) O 18 1.67 2.55 0.058 5. BD ( 1) C 2 - C 3 /161. BD*( 1) C 1 - H 19 1.26 1.60 0.040 5. BD ( 1) C 2 - C 3 /165. BD*( 1) C 2 - O 18 0.65 1.76 0.030 5. BD ( 1) C 2 - C 3 /167. BD*( 1) C 3 - C 4 3.51 1.80 0.071 5. BD ( 1) C 2 - C 3 /171. BD*( 1) C 4 - H 16 2.04 1.60 0.051 6. BD ( 1) C 2 - O 18 / 50. RY*( 1) C 2 1.58 2.34 0.054 6. BD ( 1) C 2 - O 18 /160. BD*( 1) C 1 - C 2 0.69 1.99 0.033 6. BD ( 1) C 2 - O 18 /164. BD*( 1) C 2 - C 3 0.93 2.06 0.040 6. BD ( 1) C 2 - O 18 /169. BD*( 1) C 3 - H 17 0.73 2.08 0.035 7. BD ( 2) C 2 - O 18 / 62. RY*( 3) C 3 0.75 1.51 0.030 7. BD ( 2) C 2 - O 18 /162. BD*( 1) C 1 - H 20 1.93 1.19 0.043 7. BD ( 2) C 2 - O 18 /163. BD*( 1) C 1 - H 21 1.69 1.19 0.040 7. BD ( 2) C 2 - O 18 /168. BD*( 2) C 3 - C 4 4.83 0.73 0.054 8. BD ( 1) C 3 - C 4 / 50. RY*( 1) C 2 1.98 1.96 0.056 8. BD ( 1) C 3 - C 4 / 81. RY*( 2) C 5 2.43 2.35 0.068 8. BD ( 1) C 3 - C 4 /160. BD*( 1) C 1 - C 2 1.37 1.61 0.042 8. BD ( 1) C 3 - C 4 /164. BD*( 1) C 2 - C 3 3.15 1.68 0.066 8. BD ( 1) C 3 - C 4 /169. BD*( 1) C 3 - H 17 1.78 1.70 0.049 8. BD ( 1) C 3 - C 4 /170. BD*( 1) C 4 - C 5 4.36 1.73 0.078 8. BD ( 1) C 3 - C 4 /171. BD*( 1) C 4 - H 16 1.43 1.69 0.044 8. BD ( 1) C 3 - C 4 /172. BD*( 1) C 5 - C 6 1.54 1.81 0.047 9. BD ( 2) C 3 - C 4 / 82. RY*( 3) C 5 1.25 1.51 0.040 9. BD ( 2) C 3 - C 4 /165. BD*( 1) C 2 - O 18 0.76 1.25 0.028 9. BD ( 2) C 3 - C 4 /166. BD*( 2) C 2 - O 18 26.14 0.59 0.111 9. BD ( 2) C 3 - C 4 /173. BD*( 1) C 5 - C 10 0.68 1.23 0.026 9. BD ( 2) C 3 - C 4 /174. BD*( 2) C 5 - C 10 9.55 0.56 0.070 10. BD ( 1) C 3 - H 17 / 51. RY*( 2) C 2 1.17 2.21 0.046 10. BD ( 1) C 3 - H 17 / 70. RY*( 1) C 4 2.34 2.04 0.062 10. BD ( 1) C 3 - H 17 /165. BD*( 1) C 2 - O 18 5.08 1.57 0.080 10. BD ( 1) C 3 - H 17 /166. BD*( 2) C 2 - O 18 0.64 0.92 0.022 10. BD ( 1) C 3 - H 17 /167. BD*( 1) C 3 - C 4 2.02 1.62 0.051 10. BD ( 1) C 3 - H 17 /170. BD*( 1) C 4 - C 5 8.41 1.46 0.099 11. BD ( 1) C 4 - C 5 / 60. RY*( 1) C 3 2.10 2.24 0.061 11. BD ( 1) C 4 - C 5 / 61. RY*( 2) C 3 1.95 1.93 0.055 11. BD ( 1) C 4 - C 5 / 90. RY*( 1) C 6 2.40 2.35 0.067 11. BD ( 1) C 4 - C 5 /130. RY*( 1) C 10 1.91 2.36 0.060 11. BD ( 1) C 4 - C 5 /167. BD*( 1) C 3 - C 4 4.02 1.79 0.076 11. BD ( 1) C 4 - C 5 /169. BD*( 1) C 3 - H 17 1.98 1.60 0.050 11. BD ( 1) C 4 - C 5 /171. BD*( 1) C 4 - H 16 0.51 1.60 0.026 11. BD ( 1) C 4 - C 5 /172. BD*( 1) C 5 - C 6 2.64 1.72 0.060 11. BD ( 1) C 4 - C 5 /173. BD*( 1) C 5 - C 10 3.77 1.73 0.072 11. BD ( 1) C 4 - C 5 /175. BD*( 1) C 6 - C 7 2.43 1.74 0.058 11. BD ( 1) C 4 - C 5 /183. BD*( 1) C 9 - C 10 2.10 1.75 0.054 12. BD ( 1) C 4 - H 16 / 60. RY*( 1) C 3 2.21 2.07 0.061 12. BD ( 1) C 4 - H 16 / 80. RY*( 1) C 5 1.18 2.17 0.045 12. BD ( 1) C 4 - H 16 / 81. RY*( 2) C 5 0.58 2.08 0.031 12. BD ( 1) C 4 - H 16 /164. BD*( 1) C 2 - C 3 8.45 1.41 0.098 12. BD ( 1) C 4 - H 16 /167. BD*( 1) C 3 - C 4 1.46 1.62 0.043 12. BD ( 1) C 4 - H 16 /169. BD*( 1) C 3 - H 17 0.59 1.43 0.026 12. BD ( 1) C 4 - H 16 /173. BD*( 1) C 5 - C 10 5.26 1.56 0.081 12. BD ( 1) C 4 - H 16 /174. BD*( 2) C 5 - C 10 0.78 0.89 0.026 13. BD ( 1) C 5 - C 6 / 70. RY*( 1) C 4 2.02 2.24 0.060 13. BD ( 1) C 5 - C 6 /100. RY*( 1) C 7 1.43 2.37 0.052 13. BD ( 1) C 5 - C 6 /101. RY*( 2) C 7 2.22 1.79 0.057 13. BD ( 1) C 5 - C 6 /130. RY*( 1) C 10 1.17 2.38 0.047 13. BD ( 1) C 5 - C 6 /131. RY*( 2) C 10 0.97 1.88 0.038 13. BD ( 1) C 5 - C 6 /167. BD*( 1) C 3 - C 4 2.71 1.82 0.063 13. BD ( 1) C 5 - C 6 /170. BD*( 1) C 4 - C 5 2.65 1.66 0.059 13. BD ( 1) C 5 - C 6 /173. BD*( 1) C 5 - C 10 4.44 1.76 0.079 13. BD ( 1) C 5 - C 6 /175. BD*( 1) C 6 - C 7 3.31 1.77 0.069 13. BD ( 1) C 5 - C 6 /177. BD*( 1) C 6 - H 15 1.31 1.64 0.041 13. BD ( 1) C 5 - C 6 /179. BD*( 1) C 7 - H 14 2.62 1.65 0.059 13. BD ( 1) C 5 - C 6 /185. BD*( 1) C 10 - H 11 2.37 1.71 0.057 14. BD ( 1) C 5 - C 10 / 70. RY*( 1) C 4 1.13 2.24 0.045 14. BD ( 1) C 5 - C 10 / 71. RY*( 2) C 4 0.75 1.93 0.034 14. BD ( 1) C 5 - C 10 / 90. RY*( 1) C 6 0.97 2.37 0.043 14. BD ( 1) C 5 - C 10 / 91. RY*( 2) C 6 0.64 1.87 0.031 14. BD ( 1) C 5 - C 10 /120. RY*( 1) C 9 1.35 2.38 0.051 14. BD ( 1) C 5 - C 10 /121. RY*( 2) C 9 2.16 1.81 0.056 14. BD ( 1) C 5 - C 10 /170. BD*( 1) C 4 - C 5 3.57 1.66 0.069 14. BD ( 1) C 5 - C 10 /171. BD*( 1) C 4 - H 16 1.03 1.62 0.037 14. BD ( 1) C 5 - C 10 /172. BD*( 1) C 5 - C 6 4.71 1.74 0.081 14. BD ( 1) C 5 - C 10 /177. BD*( 1) C 6 - H 15 2.63 1.64 0.059 14. BD ( 1) C 5 - C 10 /183. BD*( 1) C 9 - C 10 2.93 1.77 0.065 14. BD ( 1) C 5 - C 10 /184. BD*( 1) C 9 - H 12 2.53 1.66 0.058 14. BD ( 1) C 5 - C 10 /185. BD*( 1) C 10 - H 11 1.62 1.70 0.047 15. BD ( 2) C 5 - C 10 / 72. RY*( 3) C 4 1.17 2.06 0.049 15. BD ( 2) C 5 - C 10 / 92. RY*( 3) C 6 0.93 2.50 0.048 15. BD ( 2) C 5 - C 10 / 93. RY*( 4) C 6 1.63 1.21 0.044 15. BD ( 2) C 5 - C 10 /123. RY*( 4) C 9 2.45 1.37 0.057 15. BD ( 2) C 5 - C 10 /133. RY*( 4) C 10 0.64 1.84 0.034 15. BD ( 2) C 5 - C 10 /168. BD*( 2) C 3 - C 4 19.53 0.52 0.097 15. BD ( 2) C 5 - C 10 /171. BD*( 1) C 4 - H 16 0.91 1.01 0.030 15. BD ( 2) C 5 - C 10 /176. BD*( 2) C 6 - C 7 43.27 0.47 0.130 15. BD ( 2) C 5 - C 10 /181. BD*( 2) C 8 - C 9 38.50 0.48 0.122 16. BD ( 1) C 6 - C 7 / 81. RY*( 2) C 5 3.09 2.30 0.076 16. BD ( 1) C 6 - C 7 /110. RY*( 1) C 8 1.32 2.39 0.050 16. BD ( 1) C 6 - C 7 /111. RY*( 2) C 8 1.94 1.80 0.053 16. BD ( 1) C 6 - C 7 /170. BD*( 1) C 4 - C 5 3.54 1.68 0.069 16. BD ( 1) C 6 - C 7 /172. BD*( 1) C 5 - C 6 3.87 1.76 0.074 16. BD ( 1) C 6 - C 7 /177. BD*( 1) C 6 - H 15 1.61 1.66 0.046 16. BD ( 1) C 6 - C 7 /178. BD*( 1) C 7 - C 8 3.33 1.78 0.069 16. BD ( 1) C 6 - C 7 /179. BD*( 1) C 7 - H 14 1.56 1.67 0.046 16. BD ( 1) C 6 - C 7 /182. BD*( 1) C 8 - H 13 2.73 1.67 0.060 17. BD ( 2) C 6 - C 7 / 82. RY*( 3) C 5 0.98 1.44 0.037 17. BD ( 2) C 6 - C 7 /103. RY*( 4) C 7 0.67 1.41 0.030 17. BD ( 2) C 6 - C 7 /112. RY*( 3) C 8 0.59 2.55 0.038 17. BD ( 2) C 6 - C 7 /113. RY*( 4) C 8 2.32 1.20 0.052 17. BD ( 2) C 6 - C 7 /174. BD*( 2) C 5 - C 10 36.12 0.50 0.121 17. BD ( 2) C 6 - C 7 /181. BD*( 2) C 8 - C 9 43.16 0.49 0.130 18. BD ( 1) C 6 - H 15 / 80. RY*( 1) C 5 1.70 2.17 0.054 18. BD ( 1) C 6 - H 15 / 81. RY*( 2) C 5 0.50 2.09 0.029 18. BD ( 1) C 6 - H 15 /100. RY*( 1) C 7 1.81 2.18 0.056 18. BD ( 1) C 6 - H 15 /172. BD*( 1) C 5 - C 6 1.16 1.54 0.038 18. BD ( 1) C 6 - H 15 /173. BD*( 1) C 5 - C 10 4.76 1.56 0.077 18. BD ( 1) C 6 - H 15 /175. BD*( 1) C 6 - C 7 1.35 1.57 0.041 18. BD ( 1) C 6 - H 15 /178. BD*( 1) C 7 - C 8 4.34 1.56 0.074 19. BD ( 1) C 7 - C 8 / 90. RY*( 1) C 6 0.99 2.38 0.044 19. BD ( 1) C 7 - C 8 / 91. RY*( 2) C 6 2.43 1.88 0.061 19. BD ( 1) C 7 - C 8 /120. RY*( 1) C 9 1.46 2.39 0.053 19. BD ( 1) C 7 - C 8 /121. RY*( 2) C 9 1.92 1.82 0.053 19. BD ( 1) C 7 - C 8 /175. BD*( 1) C 6 - C 7 3.41 1.78 0.070 19. BD ( 1) C 7 - C 8 /177. BD*( 1) C 6 - H 15 2.89 1.65 0.062 19. BD ( 1) C 7 - C 8 /179. BD*( 1) C 7 - H 14 1.52 1.66 0.045 19. BD ( 1) C 7 - C 8 /180. BD*( 1) C 8 - C 9 3.14 1.78 0.067 19. BD ( 1) C 7 - C 8 /182. BD*( 1) C 8 - H 13 1.45 1.67 0.044 19. BD ( 1) C 7 - C 8 /184. BD*( 1) C 9 - H 12 2.79 1.67 0.061 20. BD ( 1) C 7 - H 14 / 90. RY*( 1) C 6 1.50 2.17 0.051 20. BD ( 1) C 7 - H 14 /110. RY*( 1) C 8 1.70 2.17 0.054 20. BD ( 1) C 7 - H 14 /172. BD*( 1) C 5 - C 6 4.67 1.54 0.076 20. BD ( 1) C 7 - H 14 /175. BD*( 1) C 6 - C 7 1.34 1.57 0.041 20. BD ( 1) C 7 - H 14 /178. BD*( 1) C 7 - C 8 1.22 1.56 0.039 20. BD ( 1) C 7 - H 14 /180. BD*( 1) C 8 - C 9 4.16 1.56 0.072 21. BD ( 1) C 8 - C 9 /100. RY*( 1) C 7 1.28 2.38 0.050 21. BD ( 1) C 8 - C 9 /101. RY*( 2) C 7 2.05 1.80 0.054 21. BD ( 1) C 8 - C 9 /130. RY*( 1) C 10 1.26 2.39 0.049 21. BD ( 1) C 8 - C 9 /131. RY*( 2) C 10 2.41 1.89 0.060 21. BD ( 1) C 8 - C 9 /178. BD*( 1) C 7 - C 8 3.17 1.77 0.067 21. BD ( 1) C 8 - C 9 /179. BD*( 1) C 7 - H 14 2.91 1.66 0.062 21. BD ( 1) C 8 - C 9 /182. BD*( 1) C 8 - H 13 1.50 1.67 0.045 21. BD ( 1) C 8 - C 9 /183. BD*( 1) C 9 - C 10 3.18 1.79 0.067 21. BD ( 1) C 8 - C 9 /184. BD*( 1) C 9 - H 12 1.49 1.67 0.045 21. BD ( 1) C 8 - C 9 /185. BD*( 1) C 10 - H 11 2.41 1.72 0.057 22. BD ( 2) C 8 - C 9 /103. RY*( 4) C 7 2.63 1.40 0.060 22. BD ( 2) C 8 - C 9 /123. RY*( 4) C 9 0.73 1.38 0.031 22. BD ( 2) C 8 - C 9 /133. RY*( 4) C 10 2.21 1.85 0.063 22. BD ( 2) C 8 - C 9 /174. BD*( 2) C 5 - C 10 46.38 0.49 0.135 22. BD ( 2) C 8 - C 9 /176. BD*( 2) C 6 - C 7 39.07 0.48 0.123 23. BD ( 1) C 8 - H 13 /100. RY*( 1) C 7 1.67 2.17 0.054 23. BD ( 1) C 8 - H 13 /120. RY*( 1) C 9 1.73 2.18 0.055 23. BD ( 1) C 8 - H 13 /175. BD*( 1) C 6 - C 7 4.32 1.57 0.074 23. BD ( 1) C 8 - H 13 /178. BD*( 1) C 7 - C 8 1.18 1.56 0.038 23. BD ( 1) C 8 - H 13 /180. BD*( 1) C 8 - C 9 1.24 1.57 0.039 23. BD ( 1) C 8 - H 13 /183. BD*( 1) C 9 - C 10 4.32 1.58 0.074 24. BD ( 1) C 9 - C 10 / 80. RY*( 1) C 5 3.34 2.38 0.080 24. BD ( 1) C 9 - C 10 /110. RY*( 1) C 8 1.18 2.38 0.047 24. BD ( 1) C 9 - C 10 /111. RY*( 2) C 8 2.09 1.79 0.055 24. BD ( 1) C 9 - C 10 /170. BD*( 1) C 4 - C 5 4.49 1.67 0.077 24. BD ( 1) C 9 - C 10 /173. BD*( 1) C 5 - C 10 3.46 1.77 0.070 24. BD ( 1) C 9 - C 10 /180. BD*( 1) C 8 - C 9 3.28 1.77 0.068 24. BD ( 1) C 9 - C 10 /182. BD*( 1) C 8 - H 13 2.77 1.66 0.061 24. BD ( 1) C 9 - C 10 /184. BD*( 1) C 9 - H 12 1.45 1.67 0.044 24. BD ( 1) C 9 - C 10 /185. BD*( 1) C 10 - H 11 1.75 1.71 0.049 25. BD ( 1) C 9 - H 12 /110. RY*( 1) C 8 1.66 2.17 0.054 25. BD ( 1) C 9 - H 12 /130. RY*( 1) C 10 1.62 2.18 0.053 25. BD ( 1) C 9 - H 12 /173. BD*( 1) C 5 - C 10 4.77 1.55 0.077 25. BD ( 1) C 9 - H 12 /178. BD*( 1) C 7 - C 8 4.37 1.55 0.074 25. BD ( 1) C 9 - H 12 /180. BD*( 1) C 8 - C 9 1.16 1.56 0.038 25. BD ( 1) C 9 - H 12 /183. BD*( 1) C 9 - C 10 1.32 1.57 0.041 26. BD ( 1) C 10 - H 11 / 80. RY*( 1) C 5 1.98 2.16 0.059 26. BD ( 1) C 10 - H 11 /120. RY*( 1) C 9 1.82 2.17 0.056 26. BD ( 1) C 10 - H 11 /172. BD*( 1) C 5 - C 6 5.25 1.53 0.080 26. BD ( 1) C 10 - H 11 /173. BD*( 1) C 5 - C 10 1.78 1.55 0.047 26. BD ( 1) C 10 - H 11 /180. BD*( 1) C 8 - C 9 4.68 1.55 0.076 26. BD ( 1) C 10 - H 11 /183. BD*( 1) C 9 - C 10 1.68 1.56 0.046 27. CR ( 1) C 1 / 51. RY*( 2) C 2 1.20 12.61 0.110 27. CR ( 1) C 1 /157. RY*( 1) H 19 0.54 11.90 0.072 27. CR ( 1) C 1 /164. BD*( 1) C 2 - C 3 0.59 11.81 0.076 27. CR ( 1) C 1 /165. BD*( 1) C 2 - O 18 0.54 11.97 0.072 28. CR ( 1) C 2 / 41. RY*( 2) C 1 1.16 12.21 0.106 28. CR ( 1) C 2 / 61. RY*( 2) C 3 0.90 12.26 0.094 28. CR ( 1) C 2 /167. BD*( 1) C 3 - C 4 0.95 12.12 0.096 29. CR ( 1) C 3 / 51. RY*( 2) C 2 1.37 12.60 0.117 29. CR ( 1) C 3 / 71. RY*( 2) C 4 1.96 12.12 0.138 29. CR ( 1) C 3 / 73. RY*( 4) C 4 0.83 12.58 0.091 29. CR ( 1) C 3 /165. BD*( 1) C 2 - O 18 0.81 11.97 0.088 29. CR ( 1) C 3 /167. BD*( 1) C 3 - C 4 0.78 12.01 0.086 29. CR ( 1) C 3 /170. BD*( 1) C 4 - C 5 1.89 11.85 0.134 29. CR ( 1) C 3 /171. BD*( 1) C 4 - H 16 0.51 11.81 0.069 30. CR ( 1) C 4 / 61. RY*( 2) C 3 1.68 12.17 0.128 30. CR ( 1) C 4 / 62. RY*( 3) C 3 0.76 12.12 0.085 30. CR ( 1) C 4 / 80. RY*( 1) C 5 0.87 12.59 0.094 30. CR ( 1) C 4 / 85. RY*( 6) C 5 0.56 12.71 0.075 30. CR ( 1) C 4 /164. BD*( 1) C 2 - C 3 1.60 11.83 0.124 30. CR ( 1) C 4 /167. BD*( 1) C 3 - C 4 0.64 12.03 0.078 30. CR ( 1) C 4 /169. BD*( 1) C 3 - H 17 0.58 11.84 0.074 30. CR ( 1) C 4 /172. BD*( 1) C 5 - C 6 0.58 11.95 0.075 30. CR ( 1) C 4 /173. BD*( 1) C 5 - C 10 1.11 11.97 0.104 31. CR ( 1) C 5 / 71. RY*( 2) C 4 1.07 12.11 0.101 31. CR ( 1) C 5 / 91. RY*( 2) C 6 1.71 12.05 0.128 31. CR ( 1) C 5 /131. RY*( 2) C 10 1.73 12.07 0.129 31. CR ( 1) C 5 /167. BD*( 1) C 3 - C 4 1.12 12.00 0.104 31. CR ( 1) C 5 /175. BD*( 1) C 6 - C 7 0.75 11.95 0.085 31. CR ( 1) C 5 /177. BD*( 1) C 6 - H 15 0.70 11.83 0.081 31. CR ( 1) C 5 /183. BD*( 1) C 9 - C 10 0.69 11.96 0.081 31. CR ( 1) C 5 /185. BD*( 1) C 10 - H 11 0.66 11.89 0.079 32. CR ( 1) C 6 / 80. RY*( 1) C 5 1.55 12.55 0.125 32. CR ( 1) C 6 /101. RY*( 2) C 7 2.02 11.97 0.139 32. CR ( 1) C 6 /144. RY*( 1) H 15 0.51 11.81 0.069 32. CR ( 1) C 6 /170. BD*( 1) C 4 - C 5 0.92 11.85 0.094 32. CR ( 1) C 6 /173. BD*( 1) C 5 - C 10 0.96 11.94 0.096 32. CR ( 1) C 6 /178. BD*( 1) C 7 - C 8 0.84 11.94 0.089 32. CR ( 1) C 6 /179. BD*( 1) C 7 - H 14 0.75 11.84 0.084 33. CR ( 1) C 7 / 91. RY*( 2) C 6 1.42 12.05 0.117 33. CR ( 1) C 7 / 94. RY*( 5) C 6 0.67 12.56 0.082 33. CR ( 1) C 7 /111. RY*( 2) C 8 1.85 11.96 0.133 33. CR ( 1) C 7 /172. BD*( 1) C 5 - C 6 0.96 11.92 0.096 33. CR ( 1) C 7 /177. BD*( 1) C 6 - H 15 0.80 11.82 0.087 33. CR ( 1) C 7 /180. BD*( 1) C 8 - C 9 0.78 11.94 0.087 33. CR ( 1) C 7 /182. BD*( 1) C 8 - H 13 0.76 11.83 0.085 34. CR ( 1) C 8 /101. RY*( 2) C 7 1.70 11.97 0.127 34. CR ( 1) C 8 /104. RY*( 5) C 7 0.52 12.50 0.072 34. CR ( 1) C 8 /121. RY*( 2) C 9 1.87 11.99 0.134 34. CR ( 1) C 8 /142. RY*( 1) H 13 0.51 11.79 0.069 34. CR ( 1) C 8 /175. BD*( 1) C 6 - C 7 0.82 11.95 0.089 34. CR ( 1) C 8 /179. BD*( 1) C 7 - H 14 0.78 11.84 0.086 34. CR ( 1) C 8 /183. BD*( 1) C 9 - C 10 0.83 11.96 0.089 34. CR ( 1) C 8 /184. BD*( 1) C 9 - H 12 0.74 11.84 0.084 35. CR ( 1) C 9 /111. RY*( 2) C 8 1.87 11.96 0.134 35. CR ( 1) C 9 /131. RY*( 2) C 10 1.54 12.06 0.122 35. CR ( 1) C 9 /134. RY*( 5) C 10 0.55 12.60 0.074 35. CR ( 1) C 9 /141. RY*( 1) H 12 0.50 11.80 0.069 35. CR ( 1) C 9 /173. BD*( 1) C 5 - C 10 0.91 11.93 0.094 35. CR ( 1) C 9 /178. BD*( 1) C 7 - C 8 0.81 11.94 0.088 35. CR ( 1) C 9 /182. BD*( 1) C 8 - H 13 0.78 11.83 0.086 35. CR ( 1) C 9 /185. BD*( 1) C 10 - H 11 0.71 11.88 0.082 36. CR ( 1) C 10 / 81. RY*( 2) C 5 2.02 12.45 0.142 36. CR ( 1) C 10 /121. RY*( 2) C 9 1.82 11.98 0.132 36. CR ( 1) C 10 /140. RY*( 1) H 11 0.79 11.92 0.087 36. CR ( 1) C 10 /170. BD*( 1) C 4 - C 5 1.21 11.83 0.108 36. CR ( 1) C 10 /172. BD*( 1) C 5 - C 6 0.97 11.91 0.096 36. CR ( 1) C 10 /180. BD*( 1) C 8 - C 9 0.90 11.93 0.093 36. CR ( 1) C 10 /184. BD*( 1) C 9 - H 12 0.69 11.83 0.081 37. CR ( 1) O 18 / 50. RY*( 1) C 2 6.55 21.27 0.335 37. CR ( 1) O 18 /160. BD*( 1) C 1 - C 2 0.57 20.92 0.099 37. CR ( 1) O 18 /164. BD*( 1) C 2 - C 3 0.66 20.99 0.106 38. LP ( 1) O 18 / 50. RY*( 1) C 2 19.75 1.92 0.174 38. LP ( 1) O 18 /152. RY*( 6) O 18 0.57 4.20 0.044 38. LP ( 1) O 18 /160. BD*( 1) C 1 - C 2 1.51 1.57 0.044 38. LP ( 1) O 18 /164. BD*( 1) C 2 - C 3 3.30 1.65 0.066 38. LP ( 1) O 18 /185. BD*( 1) C 10 - H 11 2.29 1.73 0.056 39. LP ( 2) O 18 / 51. RY*( 2) C 2 1.21 1.95 0.044 39. LP ( 2) O 18 / 52. RY*( 3) C 2 2.31 2.48 0.069 39. LP ( 2) O 18 / 53. RY*( 4) C 2 1.41 2.36 0.053 39. LP ( 2) O 18 /160. BD*( 1) C 1 - C 2 24.10 1.08 0.146 39. LP ( 2) O 18 /164. BD*( 1) C 2 - C 3 22.39 1.16 0.145 39. LP ( 2) O 18 /185. BD*( 1) C 10 - H 11 2.96 1.24 0.055 166. BD*( 2) C 2 - O 18 / 58. RY*( 9) C 2 0.56 2.06 0.133 166. BD*( 2) C 2 - O 18 /149. RY*( 3) O 18 0.58 1.47 0.115 166. BD*( 2) C 2 - O 18 /162. BD*( 1) C 1 - H 20 0.59 0.47 0.065 166. BD*( 2) C 2 - O 18 /163. BD*( 1) C 1 - H 21 0.54 0.47 0.061 166. BD*( 2) C 2 - O 18 /168. BD*( 2) C 3 - C 4 96.42 0.01 0.096 174. BD*( 2) C 5 - C 10 / 82. RY*( 3) C 5 0.53 0.94 0.047 174. BD*( 2) C 5 - C 10 / 83. RY*( 4) C 5 0.64 1.99 0.076 174. BD*( 2) C 5 - C 10 /123. RY*( 4) C 9 0.97 0.89 0.062 174. BD*( 2) C 5 - C 10 /132. RY*( 3) C 10 2.52 1.42 0.127 174. BD*( 2) C 5 - C 10 /166. BD*( 2) C 2 - O 18 0.79 0.03 0.009 174. BD*( 2) C 5 - C 10 /168. BD*( 2) C 3 - C 4 60.87 0.04 0.092 176. BD*( 2) C 6 - C 7 / 93. RY*( 4) C 6 4.25 0.74 0.125 176. BD*( 2) C 6 - C 7 /102. RY*( 3) C 7 1.19 1.86 0.105 176. BD*( 2) C 6 - C 7 /103. RY*( 4) C 7 1.60 0.91 0.085 176. BD*( 2) C 6 - C 7 /113. RY*( 4) C 8 0.57 0.71 0.045 181. BD*( 2) C 8 - C 9 /103. RY*( 4) C 7 0.82 0.91 0.061 181. BD*( 2) C 8 - C 9 /113. RY*( 4) C 8 3.78 0.71 0.115 181. BD*( 2) C 8 - C 9 /122. RY*( 3) C 9 1.07 1.90 0.100 181. BD*( 2) C 8 - C 9 /123. RY*( 4) C 9 1.74 0.89 0.087 181. BD*( 2) C 8 - C 9 /133. RY*( 4) C 10 0.62 1.36 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H10O) 1. BD ( 1) C 1 - C 2 1.99007 -0.84106 167(v),147(v),60(v),61(v) 2. BD ( 1) C 1 - H 19 1.99108 -0.68618 164(v),165(v),50(v) 3. BD ( 1) C 1 - H 20 1.98128 -0.68971 166(v),165(v),51(v) 4. BD ( 1) C 1 - H 21 1.98069 -0.69007 166(v),165(v),53(v) 5. BD ( 1) C 2 - C 3 1.98489 -0.88055 167(g),71(v),171(v),70(v) 40(v),147(v),161(v),165(g) 6. BD ( 1) C 2 - O 18 1.99666 -1.34744 50(g),164(g),169(v),160(g) 7. BD ( 2) C 2 - O 18 1.98094 -0.50040 168(v),162(v),163(v),62(v) 8. BD ( 1) C 3 - C 4 1.98486 -0.96859 170(g),164(g),81(v),50(v) 169(g),172(v),171(g),160(v) 9. BD ( 2) C 3 - C 4 1.90095 -0.37166 166(v),174(v),82(v),165(v) 173(v) 10. BD ( 1) C 3 - H 17 1.97760 -0.69620 170(v),165(v),70(v),167(g) 51(v),166(v) 11. BD ( 1) C 4 - C 5 1.97868 -0.87258 167(g),173(g),172(g),175(v) 90(v),60(v),183(v),169(v) 61(v),130(v),171(g) 12. BD ( 1) C 4 - H 16 1.97781 -0.69681 164(v),173(v),60(v),167(g) 80(v),174(v),169(v),81(v) 13. BD ( 1) C 5 - C 6 1.97585 -0.89930 173(g),175(g),167(v),170(g) 179(v),185(v),101(v),70(v) 100(v),177(g),130(v),131(v) 14. BD ( 1) C 5 - C 10 1.97536 -0.89887 172(g),170(g),183(g),177(v) 184(v),121(v),185(g),120(v) 70(v),171(v),90(v),71(v) 91(v) 15. BD ( 2) C 5 - C 10 1.62310 -0.28648 176(v),181(v),168(v),123(v) 93(v),72(v),92(v),171(v) 133(g) 16. BD ( 1) C 6 - C 7 1.98112 -0.91658 172(g),170(v),178(g),81(v) 182(v),111(v),177(g),179(g) 110(v) 17. BD ( 2) C 6 - C 7 1.67582 -0.30491 181(v),174(v),113(v),82(v) 103(g),112(v) 18. BD ( 1) C 6 - H 15 1.98417 -0.70165 173(v),178(v),100(v),80(v) 175(g),172(g) 19. BD ( 1) C 7 - C 8 1.98165 -0.91033 175(g),180(g),177(v),184(v) 91(v),121(v),179(g),120(v) 182(g),90(v) 20. BD ( 1) C 7 - H 14 1.98440 -0.69809 172(v),180(v),110(v),90(v) 175(g),178(g) 21. BD ( 1) C 8 - C 9 1.98225 -0.90986 183(g),178(g),179(v),131(v) 185(v),101(v),182(g),184(g) 100(v),130(v) 22. BD ( 2) C 8 - C 9 1.65377 -0.29618 174(v),176(v),103(v),133(v) 123(g) 23. BD ( 1) C 8 - H 13 1.98484 -0.70030 175(v),183(v),120(v),100(v) 180(g),178(g) 24. BD ( 1) C 9 - C 10 1.98090 -0.90554 170(v),173(g),80(v),180(g) 182(v),111(v),185(g),184(g) 110(v) 25. BD ( 1) C 9 - H 12 1.98416 -0.69139 173(v),178(v),110(v),130(v) 183(g),180(g) 26. BD ( 1) C 10 - H 11 1.98137 -0.68584 172(v),180(v),80(v),120(v) 173(g),183(g) 27. CR ( 1) C 1 1.99938 -11.09435 51(v),164(v),165(v),157(v) 28. CR ( 1) C 2 1.99929 -11.20020 41(v),167(v),61(v) 29. CR ( 1) C 3 1.99900 -11.09029 71(v),170(v),51(v),73(v) 165(v),167(g),171(v) 30. CR ( 1) C 4 1.99911 -11.11199 61(v),164(v),173(v),80(v) 62(v),167(g),172(v),169(v) 85(v) 31. CR ( 1) C 5 1.99898 -11.08204 131(v),91(v),167(v),71(v) 175(v),177(v),183(v),185(v) 32. CR ( 1) C 6 1.99907 -11.08183 101(v),80(v),173(v),170(v) 178(v),179(v),144(v) 33. CR ( 1) C 7 1.99908 -11.07695 111(v),91(v),172(v),177(v) 180(v),182(v),94(v) 34. CR ( 1) C 8 1.99908 -11.08150 121(v),101(v),183(v),175(v) 179(v),184(v),104(v),142(v) 35. CR ( 1) C 9 1.99910 -11.07417 111(v),131(v),173(v),178(v) 182(v),185(v),134(v),141(v) 36. CR ( 1) C 10 1.99907 -11.06828 81(v),121(v),170(v),172(v) 180(v),140(v),184(v) 37. CR ( 1) O 18 1.99978 -20.27814 50(v),164(v),160(v) 38. LP ( 1) O 18 1.97605 -0.92900 50(v),164(v),185(r),160(v) 152(g) 39. LP ( 2) O 18 1.92345 -0.43882 160(v),164(v),185(r),52(v) 53(v),51(v) 40. RY*( 1) C 1 0.00272 0.96592 41. RY*( 2) C 1 0.00060 1.00619 42. RY*( 3) C 1 0.00034 1.52504 43. RY*( 4) C 1 0.00011 1.81791 44. RY*( 5) C 1 0.00002 2.27671 45. RY*( 6) C 1 0.00000 4.48175 46. RY*( 7) C 1 0.00001 1.99847 47. RY*( 8) C 1 0.00000 2.20755 48. RY*( 9) C 1 0.00001 2.07476 49. RY*( 10) C 1 0.00000 2.15278 50. RY*( 1) C 2 0.01703 0.98759 51. RY*( 2) C 2 0.00513 1.51081 52. RY*( 3) C 2 0.00309 2.04311 53. RY*( 4) C 2 0.00200 1.91930 54. RY*( 5) C 2 0.00091 2.17106 55. RY*( 6) C 2 0.00051 1.74300 56. RY*( 7) C 2 0.00026 2.27072 57. RY*( 8) C 2 0.00011 3.83063 58. RY*( 9) C 2 0.00004 2.28236 59. RY*( 10) C 2 0.00001 2.67276 60. RY*( 1) C 3 0.00635 1.36859 61. RY*( 2) C 3 0.00309 1.06042 62. RY*( 3) C 3 0.00114 1.00514 63. RY*( 4) C 3 0.00054 1.32075 64. RY*( 5) C 3 0.00013 2.50932 65. RY*( 6) C 3 0.00010 2.25923 66. RY*( 7) C 3 0.00007 2.71851 67. RY*( 8) C 3 0.00001 2.10489 68. RY*( 9) C 3 0.00001 4.47677 69. RY*( 10) C 3 0.00001 2.51702 70. RY*( 1) C 4 0.00838 1.34188 71. RY*( 2) C 4 0.00428 1.03004 72. RY*( 3) C 4 0.00105 1.77198 73. RY*( 4) C 4 0.00056 1.49365 74. RY*( 5) C 4 0.00016 1.75371 75. RY*( 6) C 4 0.00005 2.11508 76. RY*( 7) C 4 0.00002 4.42751 77. RY*( 8) C 4 0.00001 2.10040 78. RY*( 9) C 4 0.00001 2.70683 79. RY*( 10) C 4 0.00001 2.49570 80. RY*( 1) C 5 0.00757 1.47313 81. RY*( 2) C 5 0.00564 1.38416 82. RY*( 3) C 5 0.00134 1.13652 83. RY*( 4) C 5 0.00081 2.18730 84. RY*( 5) C 5 0.00030 2.24874 85. RY*( 6) C 5 0.00026 1.59322 86. RY*( 7) C 5 0.00015 2.50201 87. RY*( 8) C 5 0.00007 2.70661 88. RY*( 9) C 5 0.00003 4.30621 89. RY*( 10) C 5 0.00001 2.71996 90. RY*( 1) C 6 0.00621 1.47342 91. RY*( 2) C 6 0.00344 0.96849 92. RY*( 3) C 6 0.00092 2.21310 93. RY*( 4) C 6 0.00067 0.92412 94. RY*( 5) C 6 0.00024 1.48230 95. RY*( 6) C 6 0.00009 2.65622 96. RY*( 7) C 6 0.00001 4.42182 97. RY*( 8) C 6 0.00002 2.61798 98. RY*( 9) C 6 0.00001 2.09681 99. RY*( 10) C 6 0.00001 2.59934 100. RY*( 1) C 7 0.00614 1.47414 101. RY*( 2) C 7 0.00371 0.89134 102. RY*( 3) C 7 0.00082 2.04793 103. RY*( 4) C 7 0.00061 1.10115 104. RY*( 5) C 7 0.00025 1.42208 105. RY*( 6) C 7 0.00011 2.71373 106. RY*( 7) C 7 0.00000 2.18994 107. RY*( 8) C 7 0.00001 4.42624 108. RY*( 9) C 7 0.00001 2.53352 109. RY*( 10) C 7 0.00001 2.50032 110. RY*( 1) C 8 0.00597 1.47592 111. RY*( 2) C 8 0.00346 0.88710 112. RY*( 3) C 8 0.00087 2.24414 113. RY*( 4) C 8 0.00065 0.89977 114. RY*( 5) C 8 0.00018 1.52674 115. RY*( 6) C 8 0.00012 2.70222 116. RY*( 7) C 8 0.00000 2.13716 117. RY*( 8) C 8 0.00001 4.33686 118. RY*( 9) C 8 0.00001 2.49393 119. RY*( 10) C 8 0.00001 2.56143 120. RY*( 1) C 9 0.00629 1.48340 121. RY*( 2) C 9 0.00349 0.90792 122. RY*( 3) C 9 0.00082 2.09063 123. RY*( 4) C 9 0.00052 1.08364 124. RY*( 5) C 9 0.00022 1.42688 125. RY*( 6) C 9 0.00012 2.71495 126. RY*( 7) C 9 0.00001 4.42417 127. RY*( 8) C 9 0.00000 2.08272 128. RY*( 9) C 9 0.00001 2.57177 129. RY*( 10) C 9 0.00001 2.57287 130. RY*( 1) C 10 0.00612 1.48490 131. RY*( 2) C 10 0.00399 0.98309 132. RY*( 3) C 10 0.00099 1.60938 133. RY*( 4) C 10 0.00064 1.55011 134. RY*( 5) C 10 0.00022 1.52664 135. RY*( 6) C 10 0.00011 2.74480 136. RY*( 7) C 10 0.00004 2.55854 137. RY*( 8) C 10 0.00001 4.36032 138. RY*( 9) C 10 0.00002 2.26995 139. RY*( 10) C 10 0.00001 2.54057 140. RY*( 1) H 11 0.00124 0.85214 141. RY*( 1) H 12 0.00048 0.72195 142. RY*( 1) H 13 0.00046 0.71305 143. RY*( 1) H 14 0.00050 0.71457 144. RY*( 1) H 15 0.00065 0.72520 145. RY*( 1) H 16 0.00095 0.76673 146. RY*( 1) H 17 0.00072 0.76455 147. RY*( 1) O 18 0.00358 1.66711 148. RY*( 2) O 18 0.00039 1.86382 149. RY*( 3) O 18 0.00028 1.69278 150. RY*( 4) O 18 0.00021 1.59818 151. RY*( 5) O 18 0.00005 2.31981 152. RY*( 6) O 18 0.00001 3.26671 153. RY*( 7) O 18 0.00001 2.14087 154. RY*( 8) O 18 0.00001 3.19427 155. RY*( 9) O 18 0.00000 2.18100 156. RY*( 10) O 18 0.00000 2.36726 157. RY*( 1) H 19 0.00102 0.80974 158. RY*( 1) H 20 0.00059 0.81464 159. RY*( 1) H 21 0.00059 0.82439 160. BD*( 1) C 1 - C 2 0.03828 0.64579 161. BD*( 1) C 1 - H 19 0.00341 0.72257 162. BD*( 1) C 1 - H 20 0.00455 0.69389 163. BD*( 1) C 1 - H 21 0.00441 0.68911 164. BD*( 1) C 2 - C 3 0.04820 0.71625 165. BD*( 1) C 2 - O 18 0.01231 0.87670 166. BD*( 2) C 2 - O 18 0.10286 0.21989 168(v),149(g),162(v),58(g) 163(v) 167. BD*( 1) C 3 - C 4 0.01211 0.91993 168. BD*( 2) C 3 - C 4 0.07745 0.23061 169. BD*( 1) C 3 - H 17 0.00916 0.73014 170. BD*( 1) C 4 - C 5 0.02234 0.76434 171. BD*( 1) C 4 - H 16 0.00882 0.72331 172. BD*( 1) C 5 - C 6 0.01921 0.84263 173. BD*( 1) C 5 - C 10 0.02208 0.85958 174. BD*( 2) C 5 - C 10 0.35242 0.19296 181(v),176(v),168(v),132(g) 123(v),83(g),166(r),82(g) 175. BD*( 1) C 6 - C 7 0.01289 0.87235 176. BD*( 2) C 6 - C 7 0.31872 0.18694 181(v),174(v),93(g),103(g) 102(g),113(v) 177. BD*( 1) C 6 - H 15 0.00990 0.74306 178. BD*( 1) C 7 - C 8 0.01420 0.86284 179. BD*( 1) C 7 - H 14 0.00988 0.75430 180. BD*( 1) C 8 - C 9 0.01427 0.86641 181. BD*( 2) C 8 - C 9 0.32483 0.18958 176(v),174(v),113(g),123(g) 122(g),103(v),133(v) 182. BD*( 1) C 8 - H 13 0.00979 0.75596 183. BD*( 1) C 9 - C 10 0.01324 0.87609 184. BD*( 1) C 9 - H 12 0.00987 0.76163 185. BD*( 1) C 10 - H 11 0.01507 0.80580 ------------------------------- Total Lewis 76.36472 ( 97.9035%) Valence non-Lewis 1.49027 ( 1.9106%) Rydberg non-Lewis 0.14501 ( 0.1859%) ------------------------------- Total unit 1 78.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-3\SP\RMP2-FC\6-31G(d)\C10H10O1\ZDANOVSKAIA\01-Jun-2 018\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\cis Benzylideneacetone\\0,1\C\C,1,1.515824901\C,2,1.481824273,1,114. 5321424\C,3,1.357173189,2,130.2954709,1,151.5962902,0\C,4,1.467663416, 3,133.3888168,2,1.94025687,0\C,5,1.409697126,4,116.1798199,3,-152.3650 019,0\C,6,1.392173198,5,121.0831543,4,-179.9805845,0\C,7,1.397007836,6 ,119.8956248,5,1.57005508,0\C,8,1.396340447,7,119.5000479,6,-0.2533634 4,0\C,5,1.406666545,6,118.5409535,7,-2.30655921,0\H,10,1.082112,5,119. 440622,6,-178.6701043,0\H,9,1.087563266,10,119.1937387,5,-179.818011,0 \H,8,1.087503943,7,120.2139082,6,179.4594904,0\H,7,1.087480797,8,120.2 423493,9,-179.3928231,0\H,6,1.08904219,7,119.6324404,8,-179.5119176,0\ H,4,1.092135274,5,112.5557083,6,23.65534319,0\H,3,1.089662338,4,115.51 73904,5,175.397262,0\O,2,1.233615489,3,124.8541753,4,-28.68670049,0\H, 1,1.09051603,2,109.196372,3,-178.9436625,0\H,1,1.094815366,2,110.50662 98,3,-58.01941849,0\H,1,1.095251965,2,110.2730807,3,60.58356075,0\\Ver sion=EM64L-G09RevD.01\State=1-A\HF=-459.3473893\MP2=-460.7902383\RMSD= 4.220e-09\PG=C01 [X(C10H10O1)]\\@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 5 minutes 5.9 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 1 18:51:32 2018.