Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609259/Gau-6775.inp" -scrdir="/scratch/webmo-5066/609259/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6776. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 11-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------- C9H11(+1) --------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 C 8 B8 7 A7 2 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 11 B13 12 A12 7 D11 0 H 10 B14 11 A13 12 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 12 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.54 B7 1.4245 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 109.47122 A17 109.47122 A18 109.47122 D1 180. D2 -60. D3 60. D4 180. D5 0. D6 180. D7 0. D8 0. D9 0. D10 180. D11 -180. D12 180. D13 -180. D14 180. D15 180. D16 -60. D17 60. 6 tetrahedral angles replaced. 6 tetrahedral angles replaced. 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 1.540000 3 6 0 1.333679 0.000000 2.310000 4 1 0 1.134504 0.000000 3.381648 5 1 0 1.905250 -0.889981 2.046676 6 1 0 1.905250 0.889981 2.046676 7 6 0 -1.333679 0.000000 2.310000 8 6 0 -2.567332 -0.000000 1.597750 9 6 0 -3.800985 -0.000000 2.310000 10 6 0 -3.800985 -0.000000 3.734500 11 6 0 -2.567332 0.000000 4.446750 12 6 0 -1.333679 0.000000 3.734500 13 1 0 -0.389711 0.000000 4.279500 14 1 0 -2.567332 0.000000 5.536750 15 1 0 -4.744953 -0.000000 4.279500 16 1 0 -4.744953 -0.000000 1.765000 17 1 0 -2.567332 -0.000000 0.507750 18 1 0 -1.027662 -0.000000 -0.363333 19 1 0 0.513831 0.889981 -0.363333 20 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 H 3.566881 2.163046 1.090000 0.000000 5 H 2.934438 2.163046 1.090000 1.779963 0.000000 6 H 2.934438 2.163046 1.090000 1.779963 1.779963 7 C 2.667358 1.540000 2.667358 2.690791 3.369283 8 C 3.023905 2.567982 3.965500 4.109244 4.582314 9 C 4.447875 3.878194 5.134665 5.050494 5.781223 10 C 5.328600 4.389000 5.328600 4.948087 6.016805 11 C 5.134665 3.878194 4.447875 3.852017 5.153292 12 C 3.965500 2.567982 3.023905 2.493278 3.759186 13 H 4.297208 2.767081 2.617060 1.769003 3.323315 14 H 6.103015 4.750285 5.062589 4.283463 5.742533 15 H 6.389734 5.479000 6.389734 5.947618 7.071264 16 H 5.062589 4.750285 6.103015 6.097669 6.715401 17 H 2.617060 2.767081 4.297208 4.686457 4.812936 18 H 1.090000 2.163046 3.566881 4.324332 3.898998 19 H 1.090000 2.163046 2.934438 3.898998 3.303401 20 H 1.090000 2.163046 2.934438 3.898998 2.782839 6 7 8 9 10 6 H 0.000000 7 C 3.369283 0.000000 8 C 4.582314 1.424500 0.000000 9 C 5.781223 2.467306 1.424500 0.000000 10 C 6.016805 2.849000 2.467306 1.424500 0.000000 11 C 5.153292 2.467306 2.849000 2.467306 1.424500 12 C 3.759186 1.424500 2.467306 2.849000 2.467306 13 H 3.323315 2.184034 3.454536 3.939000 3.454536 14 H 5.742533 3.454536 3.939000 3.454536 2.184034 15 H 7.071264 3.939000 3.454536 2.184034 1.090000 16 H 6.715401 3.454536 2.184034 1.090000 2.184034 17 H 4.812936 2.184034 1.090000 2.184034 3.454536 18 H 3.898998 2.690791 2.493278 3.852017 4.948087 19 H 2.782839 3.369283 3.759186 5.153292 6.016805 20 H 3.303401 3.369283 3.759186 5.153292 6.016805 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 H 2.184034 1.090000 0.000000 14 H 1.090000 2.184034 2.514500 0.000000 15 H 2.184034 3.454536 4.355242 2.514500 0.000000 16 H 3.454536 3.939000 5.029000 4.355242 2.514500 17 H 3.939000 3.454536 4.355242 5.029000 4.355242 18 H 5.050494 4.109244 4.686457 6.097669 5.947618 19 H 5.781223 4.582314 4.812936 6.715401 7.071264 20 H 5.781223 4.582314 4.812936 6.715401 7.071264 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 H 4.283463 1.769003 0.000000 19 H 5.742533 3.323315 1.779963 0.000000 20 H 5.742533 3.323315 1.779963 1.779963 0.000000 Stoichiometry C9H11(1+) Framework group C2V[C2(CCCH),SGV(C6H6),X(H4)] Deg. of freedom 18 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.333679 -2.448600 2 6 0 0.000000 -0.000000 -1.678600 3 6 0 -0.000000 -1.333679 -2.448600 4 1 0 0.000000 -2.162166 -1.740285 5 1 0 -0.889981 -1.391420 -3.075257 6 1 0 0.889981 -1.391420 -3.075257 7 6 0 0.000000 -0.000000 -0.138600 8 6 0 -0.000000 1.233653 0.573650 9 6 0 -0.000000 1.233653 1.998150 10 6 0 -0.000000 0.000000 2.710400 11 6 0 -0.000000 -1.233653 1.998150 12 6 0 -0.000000 -1.233653 0.573650 13 1 0 0.000000 -2.177621 0.028650 14 1 0 0.000000 -2.177621 2.543150 15 1 0 -0.000000 0.000000 3.800400 16 1 0 0.000000 2.177621 2.543150 17 1 0 0.000000 2.177621 0.028650 18 1 0 0.000000 2.162166 -1.740285 19 1 0 0.889981 1.391420 -3.075257 20 1 0 -0.889981 1.391420 -3.075257 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2546827 1.1371040 0.8517595 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 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 **** 5 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 **** 6 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 **** 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 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 **** 12 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 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 50 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 50 symmetry adapted basis functions of B2 symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.1343266289 Hartrees. NAtoms= 20 NActive= 20 NUniq= 11 SFac= 3.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 157 RedAO= T EigKep= 5.49D-04 NBF= 67 17 23 50 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 67 17 23 50 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=97364469. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -349.300815902 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0120 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.47502 -10.40249 -10.38605 -10.38604 -10.38313 Alpha occ. eigenvalues -- -10.37007 -10.37007 -10.36938 -10.36937 -1.03264 Alpha occ. eigenvalues -- -0.98204 -0.91794 -0.91150 -0.88307 -0.79690 Alpha occ. eigenvalues -- -0.77743 -0.72520 -0.68841 -0.63137 -0.62865 Alpha occ. eigenvalues -- -0.62015 -0.61816 -0.60211 -0.57703 -0.57687 Alpha occ. eigenvalues -- -0.55095 -0.55093 -0.53599 -0.52067 -0.51150 Alpha occ. eigenvalues -- -0.44236 -0.42102 Alpha virt. eigenvalues -- -0.29748 -0.17957 -0.15861 -0.07623 -0.04157 Alpha virt. eigenvalues -- -0.03880 -0.02973 -0.02491 -0.01021 -0.00278 Alpha virt. eigenvalues -- 0.01372 0.02163 0.02407 0.02704 0.05283 Alpha virt. eigenvalues -- 0.06231 0.08770 0.11649 0.13234 0.15571 Alpha virt. eigenvalues -- 0.17760 0.20770 0.29899 0.32146 0.33117 Alpha virt. eigenvalues -- 0.35287 0.36474 0.36601 0.37746 0.37808 Alpha virt. eigenvalues -- 0.38340 0.40077 0.42369 0.44502 0.45052 Alpha virt. eigenvalues -- 0.45090 0.45945 0.46901 0.51287 0.52047 Alpha virt. eigenvalues -- 0.53145 0.54537 0.58353 0.60371 0.60926 Alpha virt. eigenvalues -- 0.66034 0.68105 0.68544 0.70486 0.71136 Alpha virt. eigenvalues -- 0.73903 0.75122 0.75188 0.76908 0.77052 Alpha virt. eigenvalues -- 0.79011 0.83199 0.83219 0.84820 0.85672 Alpha virt. eigenvalues -- 0.91306 0.93860 0.96784 1.00335 1.06227 Alpha virt. eigenvalues -- 1.07591 1.11924 1.15471 1.18605 1.23384 Alpha virt. eigenvalues -- 1.25961 1.26098 1.28251 1.29430 1.29805 Alpha virt. eigenvalues -- 1.30907 1.33057 1.50297 1.57974 1.59044 Alpha virt. eigenvalues -- 1.59071 1.63170 1.65869 1.70330 1.73261 Alpha virt. eigenvalues -- 1.74318 1.78736 1.82384 1.83771 1.85159 Alpha virt. eigenvalues -- 1.88122 1.91424 1.93296 1.94893 1.96534 Alpha virt. eigenvalues -- 2.01868 2.04575 2.08768 2.09873 2.11488 Alpha virt. eigenvalues -- 2.17333 2.18172 2.18933 2.22896 2.35749 Alpha virt. eigenvalues -- 2.36740 2.39051 2.42182 2.42810 2.51106 Alpha virt. eigenvalues -- 2.53762 2.56598 2.62380 2.68921 2.87770 Alpha virt. eigenvalues -- 3.14894 3.81914 3.89406 3.93269 3.97551 Alpha virt. eigenvalues -- 4.11036 4.11397 4.15134 4.25653 4.49661 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -10.47502 -10.40249 -10.38605 -10.38604 -10.38313 1 1 C 1S 0.00090 -0.00008 -0.00009 -0.00013 -0.00000 2 2S -0.00008 -0.00006 -0.00002 -0.00011 -0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00017 0.00003 -0.00001 0.00001 0.00001 5 2PZ -0.00018 -0.00004 -0.00002 -0.00003 0.00000 6 3S 0.00288 0.00001 0.00028 0.00065 0.00002 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00095 -0.00008 0.00012 -0.00018 -0.00003 9 3PZ 0.00139 -0.00024 0.00010 0.00010 -0.00008 10 4XX -0.00007 -0.00004 -0.00002 -0.00006 0.00000 11 4YY -0.00042 0.00004 -0.00000 -0.00002 0.00000 12 4ZZ -0.00018 -0.00003 -0.00003 -0.00004 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00018 0.00002 0.00001 0.00001 0.00001 16 2 C 1S 0.99308 -0.00161 0.00000 0.00002 -0.00000 17 2S 0.04804 -0.00028 0.00000 -0.00011 -0.00005 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 20 2PZ 0.00003 -0.00027 0.00000 -0.00000 0.00003 21 3S -0.01573 0.00376 0.00000 0.00109 0.00115 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00020 0.00000 0.00000 24 3PZ -0.00168 0.00200 0.00000 0.00117 0.00061 25 4XX -0.00893 -0.00017 0.00000 -0.00003 -0.00001 26 4YY -0.00879 -0.00021 0.00000 0.00002 0.00001 27 4ZZ -0.00887 -0.00056 0.00000 0.00011 0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 31 3 C 1S 0.00090 -0.00008 0.00009 -0.00013 -0.00000 32 2S -0.00008 -0.00006 0.00002 -0.00011 -0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00017 -0.00003 -0.00001 -0.00001 -0.00001 35 2PZ -0.00018 -0.00004 0.00002 -0.00003 0.00000 36 3S 0.00288 0.00001 -0.00028 0.00065 0.00002 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00095 0.00008 0.00012 0.00018 0.00003 39 3PZ 0.00139 -0.00024 -0.00010 0.00010 -0.00008 40 4XX -0.00007 -0.00004 0.00002 -0.00006 0.00000 41 4YY -0.00042 0.00004 0.00000 -0.00002 0.00000 42 4ZZ -0.00018 -0.00003 0.00003 -0.00004 -0.00001 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00018 -0.00002 0.00001 -0.00001 -0.00001 46 4 H 1S -0.00012 0.00000 0.00000 -0.00003 0.00000 47 2S -0.00048 0.00002 0.00037 -0.00016 0.00002 48 5 H 1S -0.00014 0.00001 0.00000 -0.00002 -0.00000 49 2S 0.00040 -0.00005 -0.00000 -0.00003 -0.00002 50 6 H 1S -0.00014 0.00001 0.00000 -0.00002 -0.00000 51 2S 0.00040 -0.00005 -0.00000 -0.00003 -0.00002 52 7 C 1S 0.00132 0.99273 0.00000 -0.01928 0.00014 53 2S -0.00025 0.04931 0.00000 -0.00170 -0.00021 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 -0.00044 0.00000 0.00000 56 2PZ 0.00031 -0.00002 0.00000 -0.00037 -0.00009 57 3S 0.00533 -0.01908 0.00000 0.01162 0.00327 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00257 0.00000 0.00000 60 3PZ -0.00322 -0.00153 0.00000 0.00641 0.00292 61 4XX -0.00023 -0.00924 0.00000 -0.00010 -0.00009 62 4YY -0.00025 -0.00894 0.00000 -0.00050 0.00003 63 4ZZ -0.00053 -0.00915 0.00000 -0.00022 -0.00003 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 -0.00018 0.00000 0.00000 67 8 C 1S 0.00001 0.01322 0.70197 0.70189 -0.00150 68 2S -0.00005 0.00015 0.03494 0.03507 0.00005 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00032 -0.00028 -0.00023 0.00001 71 2PZ 0.00004 0.00014 -0.00001 -0.00001 -0.00005 72 3S -0.00046 0.00658 -0.01092 -0.01606 -0.00401 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY -0.00011 -0.00323 0.00149 0.00451 0.00216 75 3PZ 0.00017 -0.00020 -0.00069 -0.00247 -0.00129 76 4XX -0.00003 -0.00031 -0.00667 -0.00663 0.00005 77 4YY 0.00009 -0.00052 -0.00652 -0.00644 0.00003 78 4ZZ -0.00001 -0.00042 -0.00650 -0.00642 0.00007 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ -0.00001 -0.00014 0.00004 0.00006 -0.00001 82 9 C 1S -0.00002 0.00012 0.00996 0.00964 0.01680 83 2S -0.00009 0.00009 0.00022 -0.00012 0.00024 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00002 -0.00001 0.00003 0.00007 0.00031 86 2PZ 0.00001 0.00003 0.00019 0.00022 -0.00012 87 3S 0.00049 -0.00268 0.00329 0.00829 0.00810 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00041 0.00173 -0.00058 -0.00333 -0.00409 90 3PZ -0.00024 0.00070 -0.00157 -0.00305 -0.00078 91 4XX -0.00004 0.00003 -0.00019 -0.00031 -0.00038 92 4YY -0.00000 0.00003 -0.00023 -0.00024 -0.00054 93 4ZZ 0.00001 0.00007 -0.00040 -0.00041 -0.00047 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00001 0.00004 0.00002 0.00017 97 10 C 1S -0.00000 -0.00018 0.00000 0.00187 0.99257 98 2S 0.00001 -0.00021 0.00000 0.00027 0.04934 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 -0.00008 0.00000 0.00000 101 2PZ 0.00002 0.00002 0.00000 0.00004 -0.00034 102 3S -0.00055 0.00298 0.00000 -0.00559 -0.01822 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 105 3PZ 0.00029 -0.00174 0.00000 0.00335 0.00468 106 4XX -0.00001 -0.00008 0.00000 0.00004 -0.00941 107 4YY -0.00000 0.00001 0.00000 0.00002 -0.00908 108 4ZZ -0.00000 -0.00001 0.00000 0.00005 -0.00919 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 112 11 C 1S -0.00002 0.00012 -0.00996 0.00964 0.01680 113 2S -0.00009 0.00009 -0.00022 -0.00012 0.00024 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY -0.00002 0.00001 0.00003 -0.00007 -0.00031 116 2PZ 0.00001 0.00003 -0.00019 0.00022 -0.00012 117 3S 0.00049 -0.00268 -0.00329 0.00829 0.00810 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00041 -0.00173 -0.00058 0.00333 0.00409 120 3PZ -0.00024 0.00070 0.00157 -0.00305 -0.00078 121 4XX -0.00004 0.00003 0.00019 -0.00031 -0.00038 122 4YY -0.00000 0.00003 0.00023 -0.00024 -0.00054 123 4ZZ 0.00001 0.00007 0.00040 -0.00041 -0.00047 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ -0.00000 -0.00001 0.00004 -0.00002 -0.00017 127 12 C 1S 0.00001 0.01322 -0.70197 0.70189 -0.00150 128 2S -0.00005 0.00015 -0.03494 0.03507 0.00005 129 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PY -0.00000 -0.00032 -0.00028 0.00023 -0.00001 131 2PZ 0.00004 0.00014 0.00001 -0.00001 -0.00005 132 3S -0.00046 0.00658 0.01092 -0.01606 -0.00401 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00011 0.00323 0.00149 -0.00451 -0.00216 135 3PZ 0.00017 -0.00020 0.00069 -0.00247 -0.00129 136 4XX -0.00003 -0.00031 0.00667 -0.00663 0.00005 137 4YY 0.00009 -0.00052 0.00652 -0.00644 0.00003 138 4ZZ -0.00001 -0.00042 0.00650 -0.00642 0.00007 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00001 0.00014 0.00004 -0.00006 0.00001 142 13 H 1S -0.00001 -0.00004 0.00029 -0.00038 -0.00008 143 2S 0.00023 0.00048 -0.00123 0.00031 -0.00052 144 14 H 1S 0.00002 -0.00007 0.00002 0.00007 0.00002 145 2S 0.00017 -0.00040 -0.00019 0.00098 0.00082 146 15 H 1S -0.00001 0.00004 0.00000 -0.00010 -0.00046 147 2S -0.00004 0.00043 0.00000 -0.00066 0.00086 148 16 H 1S 0.00002 -0.00007 -0.00002 0.00007 0.00002 149 2S 0.00017 -0.00040 0.00019 0.00098 0.00082 150 17 H 1S -0.00001 -0.00004 -0.00029 -0.00038 -0.00008 151 2S 0.00023 0.00048 0.00123 0.00031 -0.00052 152 18 H 1S -0.00012 0.00000 -0.00000 -0.00003 0.00000 153 2S -0.00048 0.00002 -0.00037 -0.00016 0.00002 154 19 H 1S -0.00014 0.00001 -0.00000 -0.00002 -0.00000 155 2S 0.00040 -0.00005 0.00000 -0.00003 -0.00002 156 20 H 1S -0.00014 0.00001 -0.00000 -0.00002 -0.00000 157 2S 0.00040 -0.00005 0.00000 -0.00003 -0.00002 6 7 8 9 10 (B2)--O (A1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -10.37007 -10.37007 -10.36938 -10.36937 -1.03264 1 1 C 1S -0.00011 -0.00066 0.70214 0.70206 -0.03794 2 2S 0.00000 -0.00008 0.03575 0.03539 0.07128 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00002 -0.00001 -0.00027 -0.00011 -0.02327 5 2PZ -0.00002 -0.00002 0.00002 0.00015 0.01847 6 3S -0.00034 0.00030 -0.01402 -0.01195 0.05599 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00009 -0.00015 0.00111 0.00037 -0.00590 9 3PZ -0.00006 0.00005 -0.00074 -0.00073 0.00141 10 4XX -0.00001 -0.00002 -0.00634 -0.00650 -0.00102 11 4YY -0.00001 0.00001 -0.00646 -0.00659 0.00206 12 4ZZ -0.00000 -0.00002 -0.00647 -0.00651 0.00059 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00001 -0.00000 0.00009 0.00003 -0.00218 16 2 C 1S 0.00000 -0.00001 0.00000 -0.00156 -0.07911 17 2S 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-0.00774 0.00000 0.00000 0.00000 137 4YY 0.00000 0.00258 0.00000 0.00000 0.00000 138 4ZZ 0.00000 -0.00155 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 13 H 1S 0.02499 0.04296 0.00000 0.03552 0.01707 143 2S 0.01310 0.01847 0.00000 0.02617 0.01270 144 14 H 1S -0.00052 -0.00340 -0.00000 -0.00030 -0.00142 145 2S -0.00620 -0.00907 -0.00000 -0.00152 -0.00588 146 15 H 1S 0.00000 0.00008 0.00000 -0.00002 0.00024 147 2S 0.00035 0.00089 0.00000 -0.00017 0.00231 148 16 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 149 2S 0.00000 0.00017 0.00000 0.00024 0.00006 150 17 H 1S 0.00000 0.00006 0.00000 0.00015 0.00002 151 2S 0.00003 0.00098 0.00000 0.00213 0.00024 152 18 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 153 2S 0.00000 -0.00002 0.00000 -0.00006 -0.00004 154 19 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 155 2S -0.00000 -0.00003 -0.00001 -0.00004 -0.00001 156 20 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 157 2S -0.00000 -0.00003 -0.00001 -0.00004 -0.00001 136 137 138 139 140 136 4XX 0.00092 137 4YY -0.00002 0.00126 138 4ZZ 0.00007 -0.00018 0.00089 139 4XY 0.00000 0.00000 -0.00000 0.00033 140 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00060 141 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 142 13 H 1S -0.00072 0.00329 -0.00064 0.00000 0.00000 143 2S -0.00058 0.00286 -0.00101 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00002 0.00000 -0.00000 145 2S 0.00005 0.00015 -0.00009 -0.00000 -0.00000 146 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 147 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 148 16 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 149 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 150 17 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 151 2S -0.00000 -0.00001 0.00000 -0.00000 0.00000 152 18 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 153 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 154 19 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 155 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 156 20 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 157 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 141 142 143 144 145 141 4YZ 0.00164 142 13 H 1S 0.00350 0.21582 143 2S 0.00066 0.09315 0.11180 144 14 H 1S 0.00007 -0.00001 -0.00058 0.21220 145 2S 0.00029 -0.00058 -0.00230 0.09061 0.10206 146 15 H 1S -0.00000 -0.00000 -0.00000 -0.00001 -0.00060 147 2S -0.00001 -0.00000 -0.00011 -0.00058 -0.00235 148 16 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 149 2S 0.00000 0.00000 0.00001 -0.00000 -0.00011 150 17 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 151 2S 0.00000 -0.00000 -0.00011 0.00000 0.00001 152 18 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00000 0.00000 0.00001 0.00000 0.00000 154 19 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 155 2S 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 156 20 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 157 2S 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 146 147 148 149 150 146 15 H 1S 0.21262 147 2S 0.08897 0.09940 148 16 H 1S -0.00001 -0.00058 0.21220 149 2S -0.00060 -0.00235 0.09061 0.10206 150 17 H 1S -0.00000 -0.00000 -0.00001 -0.00058 0.21582 151 2S -0.00000 -0.00011 -0.00058 -0.00230 0.09315 152 18 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00003 153 2S -0.00000 -0.00000 -0.00000 0.00001 0.00182 154 19 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 155 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00002 156 20 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 157 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00002 151 152 153 154 155 151 2S 0.11180 152 18 H 1S 0.00202 0.21449 153 2S 0.00663 0.08875 0.09765 154 19 H 1S -0.00002 -0.00040 -0.00483 0.20599 155 2S -0.00013 -0.00519 -0.01073 0.08289 0.08712 156 20 H 1S -0.00002 -0.00040 -0.00483 -0.00025 -0.00393 157 2S -0.00013 -0.00519 -0.01073 -0.00393 -0.00900 156 157 156 20 H 1S 0.20599 157 2S 0.08289 0.08712 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.67811 3 2PX 0.73594 4 2PY 0.68078 5 2PZ 0.73065 6 3S 0.67256 7 3PX 0.38659 8 3PY 0.27232 9 3PZ 0.34311 10 4XX 0.00809 11 4YY -0.00122 12 4ZZ 0.00056 13 4XY 0.00083 14 4XZ 0.00872 15 4YZ 0.01023 16 2 C 1S 1.99231 17 2S 0.75977 18 2PX 0.30374 19 2PY 0.77136 20 2PZ 0.74979 21 3S 0.59316 22 3PX 0.24815 23 3PY 0.17693 24 3PZ 0.23568 25 4XX -0.02341 26 4YY 0.00293 27 4ZZ 0.00244 28 4XY 0.00413 29 4XZ 0.00566 30 4YZ 0.01185 31 3 C 1S 1.99189 32 2S 0.67811 33 2PX 0.73594 34 2PY 0.68078 35 2PZ 0.73065 36 3S 0.67256 37 3PX 0.38659 38 3PY 0.27232 39 3PZ 0.34311 40 4XX 0.00809 41 4YY -0.00122 42 4ZZ 0.00056 43 4XY 0.00083 44 4XZ 0.00872 45 4YZ 0.01023 46 4 H 1S 0.52772 47 2S 0.26451 48 5 H 1S 0.51080 49 2S 0.24930 50 6 H 1S 0.51080 51 2S 0.24930 52 7 C 1S 1.99190 53 2S 0.71369 54 2PX 0.58365 55 2PY 0.76691 56 2PZ 0.69585 57 3S 0.48020 58 3PX 0.42791 59 3PY 0.07328 60 3PZ 0.14706 61 4XX -0.02303 62 4YY 0.00360 63 4ZZ 0.00440 64 4XY 0.00675 65 4XZ 0.00158 66 4YZ 0.01265 67 8 C 1S 1.99194 68 2S 0.72068 69 2PX 0.51646 70 2PY 0.75630 71 2PZ 0.76192 72 3S 0.53974 73 3PX 0.38735 74 3PY 0.22821 75 3PZ 0.23629 76 4XX -0.02444 77 4YY 0.00963 78 4ZZ 0.00319 79 4XY 0.00272 80 4XZ 0.00486 81 4YZ 0.01384 82 9 C 1S 1.99189 83 2S 0.71501 84 2PX 0.54328 85 2PY 0.76067 86 2PZ 0.74297 87 3S 0.54120 88 3PX 0.40273 89 3PY 0.23164 90 3PZ 0.18849 91 4XX -0.02411 92 4YY 0.01052 93 4ZZ 0.00338 94 4XY 0.00262 95 4XZ 0.00348 96 4YZ 0.01292 97 10 C 1S 1.99197 98 2S 0.72804 99 2PX 0.48140 100 2PY 0.75869 101 2PZ 0.77738 102 3S 0.54693 103 3PX 0.35801 104 3PY 0.17075 105 3PZ 0.25989 106 4XX -0.02426 107 4YY 0.00082 108 4ZZ 0.01523 109 4XY 0.00543 110 4XZ 0.00212 111 4YZ 0.01056 112 11 C 1S 1.99189 113 2S 0.71501 114 2PX 0.54328 115 2PY 0.76067 116 2PZ 0.74297 117 3S 0.54120 118 3PX 0.40273 119 3PY 0.23164 120 3PZ 0.18849 121 4XX -0.02411 122 4YY 0.01052 123 4ZZ 0.00338 124 4XY 0.00262 125 4XZ 0.00348 126 4YZ 0.01292 127 12 C 1S 1.99194 128 2S 0.72068 129 2PX 0.51646 130 2PY 0.75630 131 2PZ 0.76192 132 3S 0.53974 133 3PX 0.38735 134 3PY 0.22821 135 3PZ 0.23629 136 4XX -0.02444 137 4YY 0.00963 138 4ZZ 0.00319 139 4XY 0.00272 140 4XZ 0.00486 141 4YZ 0.01384 142 13 H 1S 0.52773 143 2S 0.27619 144 14 H 1S 0.52218 145 2S 0.27229 146 15 H 1S 0.52224 147 2S 0.26312 148 16 H 1S 0.52218 149 2S 0.27229 150 17 H 1S 0.52773 151 2S 0.27619 152 18 H 1S 0.52772 153 2S 0.26451 154 19 H 1S 0.51080 155 2S 0.24930 156 20 H 1S 0.51080 157 2S 0.24930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.184825 0.354247 -0.062644 0.003726 -0.001226 -0.001226 2 C 0.354247 4.902613 0.354247 -0.027595 -0.022503 -0.022503 3 C -0.062644 0.354247 5.184825 0.364021 0.361265 0.361265 4 H 0.003726 -0.027595 0.364021 0.489637 -0.021146 -0.021146 5 H -0.001226 -0.022503 0.361265 -0.021146 0.458893 -0.017099 6 H -0.001226 -0.022503 0.361265 -0.021146 -0.017099 0.458893 7 C -0.036630 0.445779 -0.036630 -0.011487 0.000972 0.000972 8 C -0.013988 -0.035091 0.004490 -0.000123 -0.000088 -0.000088 9 C 0.000706 0.004228 -0.000109 -0.000001 0.000002 0.000002 10 C -0.000017 0.000120 -0.000017 -0.000001 0.000001 0.000001 11 C -0.000109 0.004228 0.000706 0.000397 -0.000009 -0.000009 12 C 0.004490 -0.035091 -0.013988 0.005724 -0.000042 -0.000042 13 H 0.000039 -0.007691 0.000408 0.010431 -0.000134 -0.000134 14 H 0.000001 -0.000111 0.000005 0.000009 -0.000000 -0.000000 15 H 0.000000 0.000003 0.000000 -0.000000 -0.000000 -0.000000 16 H 0.000005 -0.000111 0.000001 0.000000 -0.000000 -0.000000 17 H 0.000408 -0.007691 0.000039 0.000007 -0.000005 -0.000005 18 H 0.364021 -0.027595 0.003726 -0.000129 -0.000043 -0.000043 19 H 0.361265 -0.022503 -0.001226 -0.000043 0.000120 0.001147 20 H 0.361265 -0.022503 -0.001226 -0.000043 0.001147 0.000120 7 8 9 10 11 12 1 C -0.036630 -0.013988 0.000706 -0.000017 -0.000109 0.004490 2 C 0.445779 -0.035091 0.004228 0.000120 0.004228 -0.035091 3 C -0.036630 0.004490 -0.000109 -0.000017 0.000706 -0.013988 4 H -0.011487 -0.000123 -0.000001 -0.000001 0.000397 0.005724 5 H 0.000972 -0.000088 0.000002 0.000001 -0.000009 -0.000042 6 H 0.000972 -0.000088 0.000002 0.000001 -0.000009 -0.000042 7 C 4.729199 0.478295 -0.023470 -0.025098 -0.023470 0.478295 8 C 0.478295 4.990943 0.521057 -0.034130 -0.032811 -0.065660 9 C -0.023470 0.521057 4.866072 0.513558 -0.029924 -0.032811 10 C -0.025098 -0.034130 0.513558 4.846234 0.513558 -0.034130 11 C -0.023470 -0.032811 -0.029924 0.513558 4.866072 0.521057 12 C 0.478295 -0.065660 -0.032811 -0.034130 0.521057 4.990943 13 H -0.043363 0.004101 0.000184 0.003433 -0.027381 0.353799 14 H 0.002772 0.000493 0.003468 -0.033783 0.365179 -0.031927 15 H 0.000385 0.003778 -0.034435 0.363598 -0.034435 0.003778 16 H 0.002772 -0.031927 0.365179 -0.033783 0.003468 0.000493 17 H -0.043363 0.353799 -0.027381 0.003433 0.000184 0.004101 18 H -0.011487 0.005724 0.000397 -0.000001 -0.000001 -0.000123 19 H 0.000972 -0.000042 -0.000009 0.000001 0.000002 -0.000088 20 H 0.000972 -0.000042 -0.000009 0.000001 0.000002 -0.000088 13 14 15 16 17 18 1 C 0.000039 0.000001 0.000000 0.000005 0.000408 0.364021 2 C -0.007691 -0.000111 0.000003 -0.000111 -0.007691 -0.027595 3 C 0.000408 0.000005 0.000000 0.000001 0.000039 0.003726 4 H 0.010431 0.000009 -0.000000 0.000000 0.000007 -0.000129 5 H -0.000134 -0.000000 -0.000000 -0.000000 -0.000005 -0.000043 6 H -0.000134 -0.000000 -0.000000 -0.000000 -0.000005 -0.000043 7 C -0.043363 0.002772 0.000385 0.002772 -0.043363 -0.011487 8 C 0.004101 0.000493 0.003778 -0.031927 0.353799 0.005724 9 C 0.000184 0.003468 -0.034435 0.365179 -0.027381 0.000397 10 C 0.003433 -0.033783 0.363598 -0.033783 0.003433 -0.000001 11 C -0.027381 0.365179 -0.034435 0.003468 0.000184 -0.000001 12 C 0.353799 -0.031927 0.003778 0.000493 0.004101 -0.000123 13 H 0.513921 -0.003467 -0.000109 0.000010 -0.000118 0.000007 14 H -0.003467 0.495475 -0.003535 -0.000113 0.000010 0.000000 15 H -0.000109 -0.003535 0.489973 -0.003535 -0.000109 -0.000000 16 H 0.000010 -0.000113 -0.003535 0.495475 -0.003467 0.000009 17 H -0.000118 0.000010 -0.000109 -0.003467 0.513921 0.010431 18 H 0.000007 0.000000 -0.000000 0.000009 0.010431 0.489637 19 H -0.000005 -0.000000 -0.000000 -0.000000 -0.000134 -0.021146 20 H -0.000005 -0.000000 -0.000000 -0.000000 -0.000134 -0.021146 19 20 1 C 0.361265 0.361265 2 C -0.022503 -0.022503 3 C -0.001226 -0.001226 4 H -0.000043 -0.000043 5 H 0.000120 0.001147 6 H 0.001147 0.000120 7 C 0.000972 0.000972 8 C -0.000042 -0.000042 9 C -0.000009 -0.000009 10 C 0.000001 0.000001 11 C 0.000002 0.000002 12 C -0.000088 -0.000088 13 H -0.000005 -0.000005 14 H -0.000000 -0.000000 15 H -0.000000 -0.000000 16 H -0.000000 -0.000000 17 H -0.000134 -0.000134 18 H -0.021146 -0.021146 19 H 0.458893 -0.017099 20 H -0.017099 0.458893 Mulliken charges: 1 1 C -0.519157 2 C 0.165523 3 C -0.519157 4 H 0.207763 5 H 0.239896 6 H 0.239896 7 C 0.113609 8 C -0.148690 9 C -0.126706 10 C -0.082979 11 C -0.126706 12 C -0.148690 13 H 0.196076 14 H 0.205525 15 H 0.214642 16 H 0.205525 17 H 0.196076 18 H 0.207763 19 H 0.239896 20 H 0.239896 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.168398 2 C 0.165523 3 C 0.168398 7 C 0.113609 8 C 0.047386 9 C 0.078819 10 C 0.131663 11 C 0.078819 12 C 0.047386 Electronic spatial extent (au): = 1344.7159 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0879 Tot= 2.0879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4926 YY= -38.4001 ZZ= -19.9522 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2110 YY= -1.1185 ZZ= 17.3295 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9213 XYY= 0.0000 XXY= 0.0000 XXZ= -10.7389 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6407 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.5873 YYYY= -420.4423 ZZZZ= -936.5207 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -94.4289 XXZZ= -207.7731 YYZZ= -227.1082 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.011343266289D+02 E-N=-1.597471831839D+03 KE= 3.451530331547D+02 Symmetry A1 KE= 2.178187708199D+02 Symmetry A2 KE= 4.326325687222D+00 Symmetry B1 KE= 5.974424381697D+00 Symmetry B2 KE= 1.170335122659D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.475025 15.891653 2 (A1)--O -10.402485 15.883769 3 (B2)--O -10.386052 15.881898 4 (A1)--O -10.386044 15.883018 5 (A1)--O -10.383127 15.882658 6 (B2)--O -10.370074 15.882167 7 (A1)--O -10.370066 15.883453 8 (B2)--O -10.369376 15.882197 9 (A1)--O -10.369367 15.880786 10 (A1)--O -1.032643 1.446320 11 (A1)--O -0.982043 1.433235 12 (B2)--O -0.917937 1.539049 13 (A1)--O -0.911503 1.579552 14 (B2)--O -0.883074 1.395157 15 (A1)--O -0.796903 1.484972 16 (B2)--O -0.777427 1.468163 17 (A1)--O -0.725201 1.405055 18 (A1)--O -0.688412 1.047169 19 (B2)--O -0.631368 1.308809 20 (A1)--O -0.628653 1.330748 21 (B1)--O -0.620147 0.920488 22 (A1)--O -0.618165 1.151004 23 (B2)--O -0.602111 1.170475 24 (A2)--O -0.577026 1.033263 25 (B2)--O -0.576868 1.346826 26 (A1)--O -0.550955 1.271191 27 (B2)--O -0.550929 1.229796 28 (B1)--O -0.535989 0.956414 29 (A1)--O -0.520666 1.454804 30 (B2)--O -0.511501 1.412219 31 (B1)--O -0.442360 1.110310 32 (A2)--O -0.421023 1.129899 33 (B1)--V -0.297484 1.316795 34 (A2)--V -0.179572 1.365791 35 (B1)--V -0.158608 1.482954 36 (A1)--V -0.076231 1.065243 37 (A1)--V -0.041570 0.924973 38 (B2)--V -0.038803 1.100712 39 (A1)--V -0.029733 1.169328 40 (B1)--V -0.024907 1.607714 41 (B2)--V -0.010205 1.290106 42 (A1)--V -0.002781 1.694244 43 (B1)--V 0.013723 1.075856 44 (A2)--V 0.021630 0.937897 45 (B2)--V 0.024072 1.142596 46 (A1)--V 0.027042 1.536638 47 (A1)--V 0.052829 1.500796 48 (B2)--V 0.062309 1.546188 49 (A1)--V 0.087705 1.692547 50 (B2)--V 0.116490 1.669701 51 (B2)--V 0.132338 1.254343 52 (A1)--V 0.155710 1.780857 53 (B2)--V 0.177603 1.687819 54 (A1)--V 0.207702 1.984192 55 (B2)--V 0.298986 1.599721 56 (A1)--V 0.321461 2.009662 57 (B1)--V 0.331169 1.948691 58 (A1)--V 0.352865 2.420598 59 (A2)--V 0.364742 1.811549 60 (A1)--V 0.366007 1.987154 61 (B2)--V 0.377463 2.166029 62 (A1)--V 0.378079 2.031353 63 (B1)--V 0.383401 2.004325 64 (B2)--V 0.400768 2.394517 65 (A1)--V 0.423693 2.102523 66 (A1)--V 0.445018 1.898812 67 (B2)--V 0.450525 2.016414 68 (A2)--V 0.450900 2.024360 69 (A1)--V 0.459446 1.813104 70 (B1)--V 0.469006 2.055411 71 (B2)--V 0.512873 2.590140 72 (B1)--V 0.520472 2.047050 73 (A2)--V 0.531452 2.081091 74 (B1)--V 0.545369 2.189258 75 (B2)--V 0.583527 1.910249 76 (B1)--V 0.603715 2.211803 77 (A1)--V 0.609259 2.333921 78 (A1)--V 0.660345 2.745072 79 (B2)--V 0.681045 2.620792 80 (A1)--V 0.685436 2.568458 81 (B1)--V 0.704863 2.450327 82 (B2)--V 0.711355 2.505153 83 (A2)--V 0.739026 2.518113 84 (B2)--V 0.751220 2.411679 85 (A1)--V 0.751884 2.548940 86 (B2)--V 0.769080 2.489211 87 (A1)--V 0.770519 2.403950 88 (A1)--V 0.790106 2.588737 89 (A1)--V 0.831985 2.379156 90 (B2)--V 0.832187 2.668999 91 (A1)--V 0.848202 2.491156 92 (B2)--V 0.856724 2.526358 93 (A1)--V 0.913059 2.100313 94 (B2)--V 0.938602 2.294871 95 (B2)--V 0.967838 2.323357 96 (A1)--V 1.003353 2.211214 97 (A1)--V 1.062272 2.522064 98 (A2)--V 1.075906 2.386852 99 (B1)--V 1.119236 2.451005 100 (B2)--V 1.154707 2.566359 101 (A1)--V 1.186054 2.315824 102 (A2)--V 1.233840 2.588950 103 (B1)--V 1.259615 2.582902 104 (B2)--V 1.260979 2.502382 105 (A1)--V 1.282513 2.667504 106 (A2)--V 1.294296 2.646497 107 (B2)--V 1.298046 2.640508 108 (B1)--V 1.309066 2.650036 109 (A2)--V 1.330573 2.677545 110 (A1)--V 1.502966 3.096158 111 (A1)--V 1.579741 3.016811 112 (B1)--V 1.590440 2.896544 113 (B2)--V 1.590711 3.174473 114 (B2)--V 1.631704 3.199808 115 (A1)--V 1.658692 3.142944 116 (A1)--V 1.703296 3.133802 117 (B2)--V 1.732608 3.306716 118 (A1)--V 1.743179 3.309442 119 (B2)--V 1.787362 3.463396 120 (B1)--V 1.823839 3.201960 121 (A1)--V 1.837708 3.548345 122 (A2)--V 1.851595 3.275763 123 (A1)--V 1.881219 3.357382 124 (B2)--V 1.914240 3.542443 125 (A1)--V 1.932964 3.501966 126 (A2)--V 1.948934 3.310920 127 (B2)--V 1.965338 3.524169 128 (B1)--V 2.018685 3.416780 129 (B1)--V 2.045751 3.567508 130 (A2)--V 2.087682 3.527070 131 (B1)--V 2.098734 3.514209 132 (B2)--V 2.114880 3.669338 133 (A1)--V 2.173327 3.629261 134 (B1)--V 2.181721 3.618416 135 (A2)--V 2.189332 3.712046 136 (A1)--V 2.228965 3.795996 137 (A1)--V 2.357487 4.221760 138 (B2)--V 2.367404 4.145959 139 (B2)--V 2.390513 4.010391 140 (A2)--V 2.421820 3.870898 141 (A1)--V 2.428099 4.116868 142 (A1)--V 2.511057 4.360771 143 (B2)--V 2.537620 4.440237 144 (A1)--V 2.565979 4.421852 145 (B2)--V 2.623801 4.540000 146 (A1)--V 2.689208 4.397295 147 (B2)--V 2.877705 4.872111 148 (A1)--V 3.148939 5.141774 149 (A1)--V 3.819137 10.047633 150 (A1)--V 3.894057 10.150528 151 (B2)--V 3.932688 10.138413 152 (A1)--V 3.975507 10.168381 153 (B2)--V 4.110360 10.303306 154 (A1)--V 4.113968 10.117622 155 (B2)--V 4.151344 10.121304 156 (A1)--V 4.256526 10.166297 157 (A1)--V 4.496612 10.377843 Total kinetic energy from orbitals= 3.451530331547D+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: C9H11(+1) Storage needed: 75324 in NPA, 99482 in NBO ( 104855400 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99931 -10.23763 2 C 1 S Val( 2S) 1.12284 -0.45600 3 C 1 S Ryd( 3S) 0.00029 1.11898 4 C 1 S Ryd( 4S) 0.00001 4.05595 5 C 1 px Val( 2p) 1.26992 -0.27689 6 C 1 px Ryd( 3p) 0.00016 0.46260 7 C 1 py Val( 2p) 1.10720 -0.26517 8 C 1 py Ryd( 3p) 0.00197 0.41807 9 C 1 pz Val( 2p) 1.22647 -0.27247 10 C 1 pz Ryd( 3p) 0.00224 0.45016 11 C 1 dxy Ryd( 3d) 0.00010 1.57673 12 C 1 dxz Ryd( 3d) 0.00091 2.00473 13 C 1 dyz Ryd( 3d) 0.00096 2.06264 14 C 1 dx2y2 Ryd( 3d) 0.00099 2.05154 15 C 1 dz2 Ryd( 3d) 0.00014 1.72117 16 C 2 S Cor( 1S) 1.99928 -10.34965 17 C 2 S Val( 2S) 1.00823 -0.46358 18 C 2 S Ryd( 3S) 0.00046 0.87922 19 C 2 S Ryd( 4S) 0.00001 3.93749 20 C 2 px Val( 2p) 0.53083 -0.31014 21 C 2 px Ryd( 3p) 0.00103 0.46994 22 C 2 py Val( 2p) 1.04331 -0.26738 23 C 2 py Ryd( 3p) 0.00447 0.86557 24 C 2 pz Val( 2p) 1.02076 -0.25712 25 C 2 pz Ryd( 3p) 0.00153 0.62550 26 C 2 dxy Ryd( 3d) 0.00040 1.64599 27 C 2 dxz Ryd( 3d) 0.00071 1.63313 28 C 2 dyz Ryd( 3d) 0.00093 2.10013 29 C 2 dx2y2 Ryd( 3d) 0.00057 1.97819 30 C 2 dz2 Ryd( 3d) 0.00083 2.08018 31 C 3 S Cor( 1S) 1.99931 -10.23763 32 C 3 S Val( 2S) 1.12284 -0.45600 33 C 3 S Ryd( 3S) 0.00029 1.11898 34 C 3 S Ryd( 4S) 0.00001 4.05595 35 C 3 px Val( 2p) 1.26992 -0.27689 36 C 3 px Ryd( 3p) 0.00016 0.46260 37 C 3 py Val( 2p) 1.10720 -0.26517 38 C 3 py Ryd( 3p) 0.00197 0.41807 39 C 3 pz Val( 2p) 1.22647 -0.27247 40 C 3 pz Ryd( 3p) 0.00224 0.45016 41 C 3 dxy Ryd( 3d) 0.00010 1.57673 42 C 3 dxz Ryd( 3d) 0.00091 2.00473 43 C 3 dyz Ryd( 3d) 0.00096 2.06264 44 C 3 dx2y2 Ryd( 3d) 0.00099 2.05154 45 C 3 dz2 Ryd( 3d) 0.00014 1.72117 46 H 4 S Val( 1S) 0.74382 -0.06847 47 H 4 S Ryd( 2S) 0.00057 0.59662 48 H 5 S Val( 1S) 0.70144 -0.06590 49 H 5 S Ryd( 2S) 0.00057 0.48532 50 H 6 S Val( 1S) 0.70144 -0.06590 51 H 6 S Ryd( 2S) 0.00057 0.48532 52 C 7 S Cor( 1S) 1.99895 -10.25819 53 C 7 S Val( 2S) 0.91053 -0.35866 54 C 7 S Ryd( 3S) 0.00045 0.82659 55 C 7 S Ryd( 4S) 0.00005 4.04205 56 C 7 px Val( 2p) 1.04842 -0.29586 57 C 7 px Ryd( 3p) 0.00018 0.51391 58 C 7 py Val( 2p) 1.10962 -0.25076 59 C 7 py Ryd( 3p) 0.00568 0.92680 60 C 7 pz Val( 2p) 1.06081 -0.25573 61 C 7 pz Ryd( 3p) 0.00457 0.97526 62 C 7 dxy Ryd( 3d) 0.00068 1.72418 63 C 7 dxz Ryd( 3d) 0.00017 1.68251 64 C 7 dyz Ryd( 3d) 0.00075 2.27879 65 C 7 dx2y2 Ryd( 3d) 0.00046 2.17285 66 C 7 dz2 Ryd( 3d) 0.00073 2.14559 67 C 8 S Cor( 1S) 1.99907 -10.24179 68 C 8 S Val( 2S) 0.97424 -0.36236 69 C 8 S Ryd( 3S) 0.00049 0.99207 70 C 8 S Ryd( 4S) 0.00004 3.90507 71 C 8 px Val( 2p) 0.89898 -0.28144 72 C 8 px Ryd( 3p) 0.00045 0.46173 73 C 8 py Val( 2p) 1.15184 -0.22537 74 C 8 py Ryd( 3p) 0.00445 0.86684 75 C 8 pz Val( 2p) 1.09692 -0.22623 76 C 8 pz Ryd( 3p) 0.00375 0.70270 77 C 8 dxy Ryd( 3d) 0.00030 1.65500 78 C 8 dxz Ryd( 3d) 0.00050 1.70473 79 C 8 dyz Ryd( 3d) 0.00092 2.17377 80 C 8 dx2y2 Ryd( 3d) 0.00057 2.11183 81 C 8 dz2 Ryd( 3d) 0.00050 2.22733 82 C 9 S Cor( 1S) 1.99917 -10.23244 83 C 9 S Val( 2S) 0.99246 -0.36419 84 C 9 S Ryd( 3S) 0.00061 0.99660 85 C 9 S Ryd( 4S) 0.00002 3.88773 86 C 9 px Val( 2p) 0.96007 -0.27077 87 C 9 px Ryd( 3p) 0.00038 0.46574 88 C 9 py Val( 2p) 1.17503 -0.22359 89 C 9 py Ryd( 3p) 0.00552 0.84967 90 C 9 pz Val( 2p) 1.07902 -0.21005 91 C 9 pz Ryd( 3p) 0.00471 0.64005 92 C 9 dxy Ryd( 3d) 0.00038 1.65116 93 C 9 dxz Ryd( 3d) 0.00035 1.72078 94 C 9 dyz Ryd( 3d) 0.00082 2.17330 95 C 9 dx2y2 Ryd( 3d) 0.00058 2.06878 96 C 9 dz2 Ryd( 3d) 0.00057 2.20645 97 C 10 S Cor( 1S) 1.99915 -10.24339 98 C 10 S Val( 2S) 1.00291 -0.37384 99 C 10 S Ryd( 3S) 0.00047 0.98118 100 C 10 S Ryd( 4S) 0.00003 3.89025 101 C 10 px Val( 2p) 0.84036 -0.27107 102 C 10 px Ryd( 3p) 0.00020 0.46298 103 C 10 py Val( 2p) 1.04455 -0.20704 104 C 10 py Ryd( 3p) 0.00395 0.53539 105 C 10 pz Val( 2p) 1.21398 -0.22871 106 C 10 pz Ryd( 3p) 0.00530 0.94741 107 C 10 dxy Ryd( 3d) 0.00051 1.74621 108 C 10 dxz Ryd( 3d) 0.00038 1.60911 109 C 10 dyz Ryd( 3d) 0.00068 2.18951 110 C 10 dx2y2 Ryd( 3d) 0.00043 2.18164 111 C 10 dz2 Ryd( 3d) 0.00096 2.05232 112 C 11 S Cor( 1S) 1.99917 -10.23244 113 C 11 S Val( 2S) 0.99246 -0.36419 114 C 11 S Ryd( 3S) 0.00061 0.99660 115 C 11 S Ryd( 4S) 0.00002 3.88773 116 C 11 px Val( 2p) 0.96007 -0.27077 117 C 11 px Ryd( 3p) 0.00038 0.46574 118 C 11 py Val( 2p) 1.17503 -0.22359 119 C 11 py Ryd( 3p) 0.00552 0.84967 120 C 11 pz Val( 2p) 1.07902 -0.21005 121 C 11 pz Ryd( 3p) 0.00471 0.64005 122 C 11 dxy Ryd( 3d) 0.00038 1.65116 123 C 11 dxz Ryd( 3d) 0.00035 1.72078 124 C 11 dyz Ryd( 3d) 0.00082 2.17330 125 C 11 dx2y2 Ryd( 3d) 0.00058 2.06878 126 C 11 dz2 Ryd( 3d) 0.00057 2.20645 127 C 12 S Cor( 1S) 1.99907 -10.24179 128 C 12 S Val( 2S) 0.97424 -0.36236 129 C 12 S Ryd( 3S) 0.00049 0.99207 130 C 12 S Ryd( 4S) 0.00004 3.90507 131 C 12 px Val( 2p) 0.89898 -0.28144 132 C 12 px Ryd( 3p) 0.00045 0.46173 133 C 12 py Val( 2p) 1.15184 -0.22537 134 C 12 py Ryd( 3p) 0.00445 0.86684 135 C 12 pz Val( 2p) 1.09692 -0.22623 136 C 12 pz Ryd( 3p) 0.00375 0.70270 137 C 12 dxy Ryd( 3d) 0.00030 1.65500 138 C 12 dxz Ryd( 3d) 0.00050 1.70473 139 C 12 dyz Ryd( 3d) 0.00092 2.17377 140 C 12 dx2y2 Ryd( 3d) 0.00057 2.11183 141 C 12 dz2 Ryd( 3d) 0.00050 2.22733 142 H 13 S Val( 1S) 0.74430 -0.06516 143 H 13 S Ryd( 2S) 0.00074 0.50575 144 H 14 S Val( 1S) 0.72292 -0.03817 145 H 14 S Ryd( 2S) 0.00059 0.42221 146 H 15 S Val( 1S) 0.72376 -0.04187 147 H 15 S Ryd( 2S) 0.00059 0.41920 148 H 16 S Val( 1S) 0.72292 -0.03817 149 H 16 S Ryd( 2S) 0.00059 0.42221 150 H 17 S Val( 1S) 0.74430 -0.06516 151 H 17 S Ryd( 2S) 0.00074 0.50575 152 H 18 S Val( 1S) 0.74382 -0.06847 153 H 18 S Ryd( 2S) 0.00057 0.59662 154 H 19 S Val( 1S) 0.70144 -0.06590 155 H 19 S Ryd( 2S) 0.00057 0.48532 156 H 20 S Val( 1S) 0.70144 -0.06590 157 H 20 S Ryd( 2S) 0.00057 0.48532 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.73350 1.99931 4.72644 0.00776 6.73350 C 2 0.38665 1.99928 3.60313 0.01094 5.61335 C 3 -0.73350 1.99931 4.72644 0.00776 6.73350 H 4 0.25561 0.00000 0.74382 0.00057 0.74439 H 5 0.29799 0.00000 0.70144 0.00057 0.70201 H 6 0.29799 0.00000 0.70144 0.00057 0.70201 C 7 -0.14206 1.99895 4.12938 0.01373 6.14206 C 8 -0.13302 1.99907 4.12198 0.01197 6.13302 C 9 -0.21970 1.99917 4.20657 0.01395 6.21970 C 10 -0.11386 1.99915 4.10180 0.01291 6.11386 C 11 -0.21970 1.99917 4.20657 0.01395 6.21970 C 12 -0.13302 1.99907 4.12198 0.01197 6.13302 H 13 0.25496 0.00000 0.74430 0.00074 0.74504 H 14 0.27649 0.00000 0.72292 0.00059 0.72351 H 15 0.27565 0.00000 0.72376 0.00059 0.72435 H 16 0.27649 0.00000 0.72292 0.00059 0.72351 H 17 0.25496 0.00000 0.74430 0.00074 0.74504 H 18 0.25561 0.00000 0.74382 0.00057 0.74439 H 19 0.29799 0.00000 0.70144 0.00057 0.70201 H 20 0.29799 0.00000 0.70144 0.00057 0.70201 ======================================================================= * Total * 1.00000 17.99247 45.89591 0.11162 64.00000 Natural Population -------------------------------------------------------- Core 17.99247 ( 99.9582% of 18) Valence 45.89591 ( 99.7737% of 46) Natural Minimal Basis 63.88838 ( 99.8256% of 64) Natural Rydberg Basis 0.11162 ( 0.1744% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.60) C 2 [core]2S( 1.01)2p( 2.59)3p( 0.01) C 3 [core]2S( 1.12)2p( 3.60) H 4 1S( 0.74) H 5 1S( 0.70) H 6 1S( 0.70) C 7 [core]2S( 0.91)2p( 3.22)3p( 0.01) C 8 [core]2S( 0.97)2p( 3.15)3p( 0.01) C 9 [core]2S( 0.99)2p( 3.21)3p( 0.01) C 10 [core]2S( 1.00)2p( 3.10)3p( 0.01) C 11 [core]2S( 0.99)2p( 3.21)3p( 0.01) C 12 [core]2S( 0.97)2p( 3.15)3p( 0.01) H 13 1S( 0.74) H 14 1S( 0.72) H 15 1S( 0.72) H 16 1S( 0.72) H 17 1S( 0.74) H 18 1S( 0.74) H 19 1S( 0.70) H 20 1S( 0.70) 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 60.52308 3.47692 9 20 0 3 3 4 0.49 2(2) 1.90 60.52308 3.47692 9 20 0 3 3 4 0.49 3(1) 1.80 60.52308 3.47692 9 20 0 3 3 4 0.49 4(2) 1.80 60.52308 3.47692 9 20 0 3 3 4 0.49 5(1) 1.70 60.52308 3.47692 9 20 0 3 3 4 0.49 6(2) 1.70 60.52308 3.47692 9 20 0 3 3 4 0.49 7(1) 1.60 61.87674 2.12326 9 22 0 1 1 4 0.39 8(2) 1.60 61.87674 2.12326 9 22 0 1 1 4 0.39 9(1) 1.50 62.23857 1.76143 9 23 0 0 0 4 0.49 10(2) 1.50 62.23857 1.76143 9 23 0 0 0 4 0.49 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 17.99248 ( 99.958% of 18) Valence Lewis 44.24609 ( 96.187% of 46) ================== ============================ Total Lewis 62.23857 ( 97.248% of 64) ----------------------------------------------------- Valence non-Lewis 1.68424 ( 2.632% of 64) Rydberg non-Lewis 0.07718 ( 0.121% of 64) ================== ============================ Total non-Lewis 1.76143 ( 2.752% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99065) BD ( 1) C 1 - C 2 ( 48.12%) 0.6937* C 1 s( 24.59%)p 3.06( 75.35%)d 0.00( 0.06%) -0.0002 -0.4958 0.0126 -0.0004 -0.0000 -0.0000 0.7524 0.0093 -0.4327 -0.0044 0.0000 0.0000 0.0189 0.0151 0.0034 ( 51.88%) 0.7203* C 2 s( 33.41%)p 1.99( 66.55%)d 0.00( 0.05%) 0.0001 -0.5780 0.0007 -0.0000 0.0000 0.0000 -0.7069 0.0059 0.4071 0.0067 0.0000 0.0000 0.0164 0.0139 0.0035 2. (1.98636) BD ( 1) C 1 - H 18 ( 62.79%) 0.7924* C 1 s( 25.49%)p 2.92( 74.45%)d 0.00( 0.06%) -0.0000 0.5049 0.0023 -0.0001 -0.0000 0.0000 0.6548 0.0111 0.5614 -0.0225 0.0000 0.0000 0.0206 -0.0103 0.0059 ( 37.21%) 0.6100* H 18 s(100.00%) 1.0000 0.0001 3. (1.95537) BD ( 1) C 1 - H 19 ( 64.29%) 0.8018* C 1 s( 24.94%)p 3.01( 75.00%)d 0.00( 0.06%) -0.0001 0.4994 0.0034 -0.0001 0.7068 -0.0052 0.0419 0.0178 -0.4983 -0.0032 -0.0034 -0.0182 0.0005 0.0150 -0.0010 ( 35.71%) 0.5976* H 19 s(100.00%) 1.0000 0.0006 4. (1.95537) BD ( 1) C 1 - H 20 ( 64.29%) 0.8018* C 1 s( 24.94%)p 3.01( 75.00%)d 0.00( 0.06%) 0.0001 -0.4994 -0.0034 0.0001 0.7068 -0.0052 -0.0419 -0.0178 0.4983 0.0032 -0.0034 -0.0182 -0.0005 -0.0150 0.0010 ( 35.71%) 0.5976* H 20 s(100.00%) -1.0000 -0.0006 5. (1.99065) BD ( 1) C 2 - C 3 ( 51.88%) 0.7203* C 2 s( 33.41%)p 1.99( 66.55%)d 0.00( 0.05%) -0.0001 0.5780 -0.0007 0.0000 0.0000 0.0000 -0.7069 0.0059 -0.4071 -0.0067 0.0000 0.0000 0.0164 -0.0139 -0.0035 ( 48.12%) 0.6937* C 3 s( 24.59%)p 3.06( 75.35%)d 0.00( 0.06%) 0.0002 0.4958 -0.0126 0.0004 -0.0000 0.0000 0.7524 0.0093 0.4327 0.0044 -0.0000 0.0000 0.0189 -0.0151 -0.0034 6. (1.98268) BD ( 1) C 2 - C 7 ( 49.58%) 0.7041* C 2 s( 33.15%)p 2.02( 66.80%)d 0.00( 0.05%) 0.0000 0.5757 0.0005 0.0001 0.0000 0.0000 0.0000 -0.0000 0.8173 -0.0045 0.0000 0.0000 -0.0000 0.0015 0.0227 ( 50.42%) 0.7101* C 7 s( 29.70%)p 2.37( 70.25%)d 0.00( 0.04%) -0.0001 0.5450 0.0016 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.8381 0.0142 0.0000 0.0000 -0.0000 -0.0005 0.0204 7. (1.98636) BD ( 1) C 3 - H 4 ( 62.79%) 0.7924* C 3 s( 25.49%)p 2.92( 74.45%)d 0.00( 0.06%) -0.0000 0.5049 0.0023 -0.0001 -0.0000 0.0000 -0.6548 -0.0111 0.5614 -0.0225 -0.0000 0.0000 -0.0206 -0.0103 0.0059 ( 37.21%) 0.6100* H 4 s(100.00%) 1.0000 0.0001 8. (1.95537) BD ( 1) C 3 - H 5 ( 64.29%) 0.8018* C 3 s( 24.94%)p 3.01( 75.00%)d 0.00( 0.06%) 0.0001 -0.4994 -0.0034 0.0001 0.7068 -0.0052 0.0419 0.0178 0.4983 0.0032 0.0034 -0.0182 0.0005 -0.0150 0.0010 ( 35.71%) 0.5976* H 5 s(100.00%) -1.0000 -0.0006 9. (1.95537) BD ( 1) C 3 - H 6 ( 64.29%) 0.8018* C 3 s( 24.94%)p 3.01( 75.00%)d 0.00( 0.06%) -0.0001 0.4994 0.0034 -0.0001 0.7068 -0.0052 -0.0419 -0.0178 -0.4983 -0.0032 0.0034 -0.0182 -0.0005 0.0150 -0.0010 ( 35.71%) 0.5976* H 6 s(100.00%) 1.0000 0.0006 10. (1.97968) BD ( 1) C 7 - C 8 ( 51.72%) 0.7192* C 7 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0002 0.5927 -0.0015 0.0011 0.0000 0.0000 0.7069 0.0068 0.3853 -0.0041 0.0000 0.0000 0.0144 -0.0140 -0.0014 ( 48.28%) 0.6948* C 8 s( 33.77%)p 1.96( 66.18%)d 0.00( 0.05%) -0.0001 0.5810 -0.0068 0.0015 0.0000 0.0000 -0.6969 0.0019 -0.4193 -0.0186 0.0000 0.0000 0.0156 -0.0159 -0.0020 11. (1.97968) BD ( 1) C 7 - C 12 ( 51.72%) 0.7192* C 7 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0002 0.5927 -0.0015 0.0011 0.0000 0.0000 -0.7069 -0.0068 0.3853 -0.0041 0.0000 0.0000 -0.0144 -0.0140 -0.0014 ( 48.28%) 0.6948* C 12 s( 33.77%)p 1.96( 66.18%)d 0.00( 0.05%) -0.0001 0.5810 -0.0068 0.0015 0.0000 0.0000 0.6969 -0.0019 -0.4193 -0.0186 0.0000 0.0000 -0.0156 -0.0159 -0.0020 12. (1.51710) BD ( 2) C 7 - C 12 ( 56.87%) 0.7541* C 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0109 0.0015 0.0000 0.0000 0.0000 ( 43.13%) 0.6568* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0059 0.0000 0.0000 0.0000 0.0000 0.0210 -0.0015 0.0000 0.0000 0.0000 13. (1.98196) BD ( 1) C 8 - C 9 ( 50.79%) 0.7126* C 8 s( 35.26%)p 1.83( 64.70%)d 0.00( 0.04%) 0.0001 -0.5938 0.0082 -0.0002 0.0000 0.0000 -0.0114 -0.0322 -0.8035 -0.0111 0.0000 0.0000 0.0034 0.0013 -0.0191 ( 49.21%) 0.7015* C 9 s( 34.18%)p 1.92( 65.77%)d 0.00( 0.04%) 0.0000 -0.5846 0.0094 -0.0003 0.0000 0.0000 -0.0095 -0.0335 0.8101 0.0148 0.0000 0.0000 -0.0028 0.0014 -0.0207 14. (1.63739) BD ( 2) C 8 - C 9 ( 47.83%) 0.6916* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0103 0.0181 0.0000 0.0000 0.0000 ( 52.17%) 0.7223* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0092 0.0000 0.0000 0.0000 0.0000 -0.0134 -0.0164 0.0000 0.0000 0.0000 15. (1.97952) BD ( 1) C 8 - H 17 ( 62.80%) 0.7925* C 8 s( 30.91%)p 2.23( 69.04%)d 0.00( 0.05%) -0.0003 0.5558 0.0114 -0.0013 0.0000 0.0000 0.7159 -0.0027 -0.4211 0.0231 0.0000 0.0000 -0.0175 -0.0151 -0.0014 ( 37.20%) 0.6099* H 17 s(100.00%) 1.0000 0.0014 16. (1.98490) BD ( 1) C 9 - C 10 ( 50.02%) 0.7073* C 9 s( 34.30%)p 1.91( 65.65%)d 0.00( 0.05%) -0.0000 0.5856 -0.0080 0.0004 0.0000 0.0000 -0.6956 0.0035 0.4139 0.0370 0.0000 0.0000 -0.0140 -0.0156 -0.0036 ( 49.98%) 0.7069* C 10 s( 34.42%)p 1.90( 65.54%)d 0.00( 0.04%) -0.0000 0.5866 -0.0077 0.0005 0.0000 0.0000 0.7063 0.0283 -0.3939 0.0214 0.0000 0.0000 -0.0165 -0.0133 -0.0001 17. (1.98361) BD ( 1) C 9 - H 16 ( 63.86%) 0.7991* C 9 s( 31.48%)p 2.18( 68.47%)d 0.00( 0.05%) -0.0003 0.5609 0.0132 -0.0005 0.0000 0.0000 0.7171 -0.0144 0.4125 -0.0074 0.0000 0.0000 0.0166 -0.0152 -0.0022 ( 36.14%) 0.6012* H 16 s(100.00%) 1.0000 0.0015 18. (1.98490) BD ( 1) C 10 - C 11 ( 49.98%) 0.7069* C 10 s( 34.42%)p 1.90( 65.54%)d 0.00( 0.04%) -0.0000 0.5866 -0.0077 0.0005 0.0000 0.0000 -0.7063 -0.0283 -0.3939 0.0214 0.0000 0.0000 0.0165 -0.0133 -0.0001 ( 50.02%) 0.7073* C 11 s( 34.30%)p 1.91( 65.65%)d 0.00( 0.05%) -0.0000 0.5856 -0.0080 0.0004 0.0000 0.0000 0.6956 -0.0035 0.4139 0.0370 0.0000 0.0000 0.0140 -0.0156 -0.0036 19. (1.53054) BD ( 2) C 10 - C 11 ( 45.24%) 0.6726* C 10 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0082 0.0000 0.0000 0.0000 0.0000 -0.0111 -0.0211 0.0000 0.0000 0.0000 ( 54.76%) 0.7400* C 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0206 -0.0057 0.0000 0.0000 0.0000 20. (1.98355) BD ( 1) C 10 - H 15 ( 63.81%) 0.7988* C 10 s( 31.12%)p 2.21( 68.82%)d 0.00( 0.05%) -0.0003 0.5577 0.0121 -0.0008 0.0000 0.0000 -0.0000 -0.0000 0.8294 -0.0170 0.0000 0.0000 -0.0000 -0.0006 0.0233 ( 36.19%) 0.6016* H 15 s(100.00%) 1.0000 0.0016 21. (1.98196) BD ( 1) C 11 - C 12 ( 49.21%) 0.7015* C 11 s( 34.18%)p 1.92( 65.77%)d 0.00( 0.04%) -0.0000 0.5846 -0.0094 0.0003 0.0000 0.0000 -0.0095 -0.0335 -0.8101 -0.0148 0.0000 0.0000 -0.0028 -0.0014 0.0207 ( 50.79%) 0.7126* C 12 s( 35.26%)p 1.83( 64.70%)d 0.00( 0.04%) -0.0001 0.5938 -0.0082 0.0002 0.0000 0.0000 -0.0114 -0.0322 0.8035 0.0111 0.0000 0.0000 0.0034 -0.0013 0.0191 22. (1.98361) BD ( 1) C 11 - H 14 ( 63.86%) 0.7991* C 11 s( 31.48%)p 2.18( 68.47%)d 0.00( 0.05%) 0.0003 -0.5609 -0.0132 0.0005 0.0000 0.0000 0.7171 -0.0144 -0.4125 0.0074 0.0000 0.0000 0.0166 0.0152 0.0022 ( 36.14%) 0.6012* H 14 s(100.00%) -1.0000 -0.0015 23. (1.97952) BD ( 1) C 12 - H 13 ( 62.80%) 0.7925* C 12 s( 30.91%)p 2.23( 69.04%)d 0.00( 0.05%) 0.0003 -0.5558 -0.0114 0.0013 0.0000 0.0000 0.7159 -0.0027 0.4211 -0.0231 0.0000 0.0000 -0.0175 0.0151 0.0014 ( 37.20%) 0.6099* H 13 s(100.00%) -1.0000 -0.0014 24. (1.99931) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0002 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99928) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 26. (1.99931) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 27. (1.99895) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 28. (1.99907) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 29. (1.99917) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 30. (1.99915) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 31. (1.99917) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 32. (1.99907) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 33. (0.53100) LP*( 1) C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 0.0000 0.0000 0.0000 34. (0.00238) RY*( 1) C 1 s( 0.19%)p99.99( 92.55%)d37.38( 7.25%) -0.0000 -0.0006 0.0439 0.0032 0.0000 0.0000 0.0076 0.5493 0.0187 0.7896 -0.0000 -0.0000 -0.1506 0.1434 0.1711 35. (0.00044) RY*( 2) C 1 s( 14.21%)p 5.97( 84.80%)d 0.07( 0.99%) -0.0000 -0.0199 0.3741 -0.0428 -0.0000 0.0000 -0.0232 0.7454 0.0105 -0.5402 0.0000 0.0000 -0.0804 -0.0108 -0.0573 36. (0.00021) RY*( 3) C 1 s( 0.00%)p 1.00( 34.26%)d 1.92( 65.74%) 0.0000 -0.0000 0.0000 -0.0000 0.0177 0.5850 -0.0000 -0.0000 0.0000 -0.0000 -0.5256 0.6173 -0.0000 -0.0000 -0.0000 37. (0.00005) RY*( 4) C 1 s( 84.38%)p 0.15( 12.71%)d 0.03( 2.91%) 38. (0.00003) RY*( 5) C 1 s( 0.00%)p 1.00( 65.73%)d 0.52( 34.27%) 39. (0.00001) RY*( 6) C 1 s( 1.53%)p 1.83( 2.79%)d62.65( 95.68%) 40. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 41. (0.00000) RY*( 8) C 1 s( 96.86%)p 0.02( 2.07%)d 0.01( 1.07%) 42. (0.00001) RY*( 9) C 1 s( 0.35%)p 6.32( 2.20%)d99.99( 97.45%) 43. (0.00001) RY*(10) C 1 s( 2.50%)p 1.20( 3.01%)d37.73( 94.48%) 44. (0.00462) RY*( 1) C 2 s( 0.00%)p 1.00( 95.13%)d 0.05( 4.87%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0132 0.9753 -0.0000 -0.0000 0.0000 0.0000 0.2206 -0.0000 -0.0000 45. (0.00167) RY*( 2) C 2 s( 9.09%)p 8.78( 79.82%)d 1.22( 11.09%) 0.0000 -0.0084 0.3013 -0.0082 -0.0000 -0.0000 -0.0000 0.0000 -0.0069 -0.8934 -0.0000 -0.0000 0.0000 0.2020 0.2648 46. (0.00151) RY*( 3) C 2 s( 0.00%)p 1.00( 61.31%)d 0.63( 38.69%) 0.0000 0.0000 0.0000 0.0000 -0.0013 0.7830 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6220 0.0000 0.0000 0.0000 47. (0.00040) RY*( 4) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 48. (0.00040) RY*( 5) C 2 s( 32.04%)p 0.04( 1.30%)d 2.08( 66.66%) -0.0000 -0.0012 0.5660 -0.0062 -0.0000 -0.0000 -0.0000 0.0000 0.0199 -0.1121 -0.0000 -0.0000 0.0000 -0.4288 -0.6948 49. (0.00032) RY*( 6) C 2 s( 57.04%)p 0.33( 18.71%)d 0.43( 24.26%) 0.0000 0.0079 0.7548 0.0253 0.0000 0.0000 0.0000 -0.0000 -0.0129 0.4323 0.0000 0.0000 -0.0000 0.3854 0.3067 50. (0.00021) RY*( 7) C 2 s( 0.00%)p 1.00( 4.92%)d19.32( 95.08%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0208 -0.2209 -0.0000 -0.0000 0.0000 0.0000 0.9751 -0.0000 -0.0000 51. (0.00006) RY*( 8) C 2 s( 0.00%)p 1.00( 38.70%)d 1.58( 61.30%) 52. (0.00001) RY*( 9) C 2 s( 1.93%)p 0.10( 0.19%)d50.68( 97.88%) 53. (0.00001) RY*(10) C 2 s( 99.94%)p 0.00( 0.04%)d 0.00( 0.02%) 54. (0.00238) RY*( 1) C 3 s( 0.19%)p99.99( 92.55%)d37.38( 7.25%) 0.0000 -0.0006 0.0439 0.0032 -0.0000 0.0000 -0.0076 -0.5493 0.0187 0.7896 -0.0000 0.0000 0.1506 0.1434 0.1711 55. (0.00044) RY*( 2) C 3 s( 14.21%)p 5.97( 84.80%)d 0.07( 0.99%) -0.0000 -0.0199 0.3741 -0.0428 -0.0000 0.0000 0.0232 -0.7454 0.0105 -0.5402 -0.0000 0.0000 0.0804 -0.0108 -0.0573 56. (0.00021) RY*( 3) C 3 s( 0.00%)p 1.00( 34.26%)d 1.92( 65.74%) -0.0000 0.0000 0.0000 -0.0000 0.0177 0.5850 -0.0000 -0.0000 -0.0000 0.0000 0.5256 0.6173 0.0000 -0.0000 -0.0000 57. (0.00005) RY*( 4) C 3 s( 84.38%)p 0.15( 12.71%)d 0.03( 2.91%) 58. (0.00003) RY*( 5) C 3 s( 0.00%)p 1.00( 65.73%)d 0.52( 34.27%) 59. (0.00001) RY*( 6) C 3 s( 1.53%)p 1.83( 2.79%)d62.65( 95.68%) 60. (0.00000) RY*( 7) C 3 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 61. (0.00000) RY*( 8) C 3 s( 96.86%)p 0.02( 2.07%)d 0.01( 1.07%) 62. (0.00001) RY*( 9) C 3 s( 0.35%)p 6.32( 2.20%)d99.99( 97.45%) 63. (0.00001) RY*(10) C 3 s( 2.50%)p 1.20( 3.01%)d37.73( 94.48%) 64. (0.00057) RY*( 1) H 4 s(100.00%) -0.0001 1.0000 65. (0.00057) RY*( 1) H 5 s(100.00%) -0.0006 1.0000 66. (0.00057) RY*( 1) H 6 s(100.00%) -0.0006 1.0000 67. (0.00577) RY*( 1) C 7 s( 0.00%)p 1.00( 96.40%)d 0.04( 3.60%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0056 0.9818 -0.0000 -0.0000 0.0000 0.0000 -0.1898 0.0000 0.0000 68. (0.00501) RY*( 2) C 7 s( 3.31%)p27.07( 89.49%)d 2.18( 7.21%) -0.0000 0.0034 0.1818 -0.0019 -0.0000 -0.0000 0.0000 0.0000 -0.0194 -0.9458 -0.0000 -0.0000 0.0000 -0.1112 -0.2443 69. (0.00081) RY*( 3) C 7 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0000 0.0000 0.0000 0.0110 -0.0433 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0477 0.0000 0.0000 0.0000 70. (0.00030) RY*( 4) C 7 s( 0.00%)p 1.00( 51.69%)d 0.93( 48.31%) 0.0000 0.0000 0.0000 0.0000 -0.0014 0.7189 0.0000 0.0000 0.0000 0.0000 0.0643 0.6921 0.0000 0.0000 0.0000 71. (0.00029) RY*( 5) C 7 s( 95.18%)p 0.03( 2.65%)d 0.02( 2.17%) 0.0000 0.0026 0.9740 0.0553 0.0000 0.0000 0.0000 0.0000 0.0068 0.1627 0.0000 0.0000 0.0000 0.1446 0.0280 72. (0.00013) RY*( 6) C 7 s( 0.00%)p 1.00( 3.64%)d26.44( 96.36%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0218 0.1897 0.0000 -0.0000 0.0000 0.0000 0.9816 -0.0000 0.0000 73. (0.00008) RY*( 7) C 7 s( 4.31%)p 1.67( 7.22%)d20.52( 88.47%) 74. (0.00005) RY*( 8) C 7 s( 72.09%)p 0.01( 0.68%)d 0.38( 27.23%) 75. (0.00006) RY*( 9) C 7 s( 0.00%)p 1.00( 48.13%)d 1.08( 51.87%) 76. (0.00001) RY*(10) C 7 s( 25.15%)p 0.00( 0.00%)d 2.98( 74.84%) 77. (0.00435) RY*( 1) C 8 s( 0.03%)p99.99( 92.49%)d99.99( 7.49%) 0.0000 -0.0094 0.0139 0.0016 0.0000 0.0000 0.0231 0.8095 -0.0197 -0.5183 0.0000 0.0000 0.2411 0.0851 0.0974 78. (0.00230) RY*( 2) C 8 s( 0.54%)p99.99( 96.98%)d 4.59( 2.48%) -0.0000 -0.0166 0.0691 0.0190 0.0000 0.0000 -0.0221 0.5291 -0.0161 0.8301 0.0000 0.0000 0.0750 -0.0554 -0.1269 79. (0.00077) RY*( 3) C 8 s( 0.00%)p 1.00( 38.06%)d 1.63( 61.94%) 0.0000 0.0000 0.0000 0.0000 0.0112 0.6169 0.0000 0.0000 0.0000 0.0000 -0.4309 -0.6586 0.0000 0.0000 0.0000 80. (0.00028) RY*( 4) C 8 s( 0.00%)p 1.00( 51.41%)d 0.95( 48.59%) 0.0000 0.0000 0.0000 0.0000 -0.0086 0.7170 0.0000 0.0000 0.0000 0.0000 -0.0376 0.6960 0.0000 0.0000 0.0000 81. (0.00022) RY*( 5) C 8 s( 96.37%)p 0.01( 0.81%)d 0.03( 2.82%) -0.0000 0.0045 0.9729 0.1307 0.0000 0.0000 -0.0114 -0.0286 0.0123 -0.0834 0.0000 0.0000 -0.0713 -0.0163 -0.1512 82. (0.00008) RY*( 6) C 8 s( 1.72%)p 1.44( 2.47%)d55.84( 95.82%) 83. (0.00004) RY*( 7) C 8 s( 38.47%)p 0.10( 4.01%)d 1.50( 57.52%) 84. (0.00003) RY*( 8) C 8 s( 33.71%)p 0.10( 3.20%)d 1.87( 63.08%) 85. (0.00001) RY*( 9) C 8 s( 29.22%)p 0.00( 0.13%)d 2.42( 70.65%) 86. (0.00000) RY*(10) C 8 s( 0.00%)p 1.00( 10.57%)d 8.46( 89.43%) 87. (0.00510) RY*( 1) C 9 s( 0.39%)p99.99( 93.01%)d16.71( 6.60%) -0.0000 -0.0141 0.0602 0.0114 0.0000 0.0000 0.0282 0.8592 0.0187 0.4368 0.0000 0.0000 -0.2224 0.0801 0.1005 88. (0.00285) RY*( 2) C 9 s( 0.16%)p99.99( 98.37%)d 8.99( 1.47%) -0.0000 -0.0013 0.0403 0.0021 0.0000 0.0000 0.0202 -0.4566 -0.0336 0.8796 0.0000 0.0000 0.0402 0.0594 0.0975 89. (0.00037) RY*( 3) C 9 s( 0.00%)p 1.00( 3.73%)d25.82( 96.27%) 0.0000 0.0000 0.0000 0.0000 0.0051 -0.1930 0.0000 0.0000 0.0000 0.0000 -0.5109 0.8376 0.0000 0.0000 0.0000 90. (0.00029) RY*( 4) C 9 s( 0.00%)p 1.00( 85.04%)d 0.18( 14.96%) 0.0000 0.0000 0.0000 0.0000 0.0029 0.9222 0.0000 0.0000 0.0000 0.0000 -0.3861 -0.0230 0.0000 0.0000 0.0000 91. (0.00022) RY*( 5) C 9 s( 94.36%)p 0.00( 0.10%)d 0.06( 5.54%) 0.0000 0.0028 0.9696 0.0594 0.0000 0.0000 -0.0165 -0.0064 -0.0141 -0.0220 0.0000 0.0000 0.0668 -0.0969 -0.2038 92. (0.00009) RY*( 6) C 9 s( 2.64%)p 0.60( 1.59%)d36.23( 95.77%) 93. (0.00004) RY*( 7) C 9 s( 46.27%)p 0.02( 0.80%)d 1.14( 52.93%) 94. (0.00001) RY*( 8) C 9 s( 5.66%)p 1.09( 6.15%)d15.58( 88.19%) 95. (0.00000) RY*( 9) C 9 s( 0.00%)p 1.00( 11.28%)d 7.87( 88.72%) 96. (0.00001) RY*(10) C 9 s( 50.54%)p 0.00( 0.08%)d 0.98( 49.37%) 97. (0.00463) RY*( 1) C 10 s( 0.41%)p99.99( 91.64%)d19.40( 7.95%) 0.0000 -0.0135 0.0617 0.0103 0.0000 0.0000 0.0000 0.0000 0.0349 0.9566 0.0000 0.0000 0.0000 -0.1210 -0.2547 98. (0.00247) RY*( 2) C 10 s( 0.00%)p 1.00( 98.45%)d 0.02( 1.55%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0369 0.9915 -0.0000 0.0000 0.0000 0.0000 0.1246 0.0000 0.0000 99. (0.00062) RY*( 3) C 10 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0111 -0.0266 0.0000 0.0000 0.0000 0.0000 0.9995 0.0117 0.0000 0.0000 0.0000 100. (0.00016) RY*( 4) C 10 s( 89.99%)p 0.00( 0.07%)d 0.11( 9.95%) -0.0000 0.0042 0.9362 0.1529 0.0000 0.0000 0.0000 0.0000 -0.0203 0.0158 0.0000 0.0000 -0.0000 0.2715 0.1605 101. (0.00015) RY*( 5) C 10 s( 0.00%)p 1.00( 82.98%)d 0.21( 17.02%) 0.0000 0.0000 0.0000 0.0000 -0.0009 0.9109 0.0000 0.0000 0.0000 0.0000 0.0291 -0.4115 0.0000 0.0000 0.0000 102. (0.00010) RY*( 6) C 10 s( 0.00%)p 1.00( 1.61%)d61.28( 98.39%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0281 -0.1236 -0.0000 -0.0000 0.0000 0.0000 0.9919 -0.0000 -0.0000 103. (0.00004) RY*( 7) C 10 s( 61.99%)p 0.00( 0.28%)d 0.61( 37.74%) 104. (0.00001) RY*( 8) C 10 s( 3.80%)p 1.81( 6.88%)d23.49( 89.31%) 105. (0.00000) RY*( 9) C 10 s( 43.85%)p 0.03( 1.18%)d 1.25( 54.96%) 106. (0.00000) RY*(10) C 10 s( 0.00%)p 1.00( 16.99%)d 4.89( 83.01%) 107. (0.00510) RY*( 1) C 11 s( 0.39%)p99.99( 93.01%)d16.71( 6.60%) -0.0000 -0.0141 0.0602 0.0114 -0.0000 -0.0000 -0.0282 -0.8592 0.0187 0.4368 -0.0000 -0.0000 0.2224 0.0801 0.1005 108. (0.00285) RY*( 2) C 11 s( 0.16%)p99.99( 98.37%)d 8.99( 1.47%) -0.0000 -0.0013 0.0403 0.0021 0.0000 0.0000 -0.0202 0.4566 -0.0336 0.8796 0.0000 0.0000 -0.0402 0.0594 0.0975 109. (0.00038) RY*( 3) C 11 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 0.0000 0.0000 0.0000 0.0000 -0.0070 0.0874 0.0000 0.0000 0.0000 0.0000 0.6018 0.7938 0.0000 0.0000 0.0000 110. (0.00029) RY*( 4) C 11 s( 0.00%)p 1.00( 88.00%)d 0.14( 12.00%) 0.0000 0.0000 0.0000 0.0000 -0.0033 -0.9381 0.0000 0.0000 0.0000 0.0000 -0.2185 0.2688 0.0000 0.0000 0.0000 111. (0.00022) RY*( 5) C 11 s( 94.36%)p 0.00( 0.10%)d 0.06( 5.54%) 0.0000 0.0028 0.9696 0.0594 0.0000 0.0000 0.0165 0.0064 -0.0141 -0.0220 0.0000 0.0000 -0.0668 -0.0969 -0.2038 112. (0.00009) RY*( 6) C 11 s( 2.64%)p 0.60( 1.59%)d36.23( 95.77%) 113. (0.00004) RY*( 7) C 11 s( 46.27%)p 0.02( 0.80%)d 1.14( 52.93%) 114. (0.00001) RY*( 8) C 11 s( 1.58%)p 3.23( 5.08%)d59.24( 93.34%) 115. (0.00000) RY*( 9) C 11 s( 0.00%)p 1.00( 11.28%)d 7.87( 88.72%) 116. (0.00001) RY*(10) C 11 s( 54.63%)p 0.02( 1.15%)d 0.81( 44.22%) 117. (0.00435) RY*( 1) C 12 s( 0.03%)p99.99( 92.49%)d99.99( 7.49%) 0.0000 -0.0094 0.0139 0.0016 -0.0000 -0.0000 -0.0231 -0.8095 -0.0197 -0.5183 -0.0000 -0.0000 -0.2411 0.0851 0.0974 118. (0.00230) RY*( 2) C 12 s( 0.54%)p99.99( 96.98%)d 4.59( 2.48%) -0.0000 -0.0166 0.0691 0.0190 0.0000 0.0000 0.0221 -0.5291 -0.0161 0.8301 0.0000 0.0000 -0.0750 -0.0554 -0.1269 119. (0.00098) RY*( 3) C 12 s( 0.00%)p 1.00( 41.02%)d 1.44( 58.98%) 0.0000 0.0000 0.0000 0.0000 -0.0138 0.6403 0.0000 0.0000 0.0000 0.0000 0.4328 -0.6344 0.0000 0.0000 0.0000 120. (0.00026) RY*( 4) C 12 s( 0.00%)p 1.00( 48.40%)d 1.07( 51.60%) 0.0000 0.0000 0.0000 0.0000 -0.0035 0.6957 0.0000 0.0000 0.0000 0.0000 0.0229 0.7180 0.0000 0.0000 0.0000 121. (0.00022) RY*( 5) C 12 s( 96.37%)p 0.01( 0.81%)d 0.03( 2.82%) -0.0000 0.0045 0.9729 0.1307 0.0000 0.0000 0.0114 0.0286 0.0123 -0.0834 0.0000 0.0000 0.0713 -0.0163 -0.1512 122. (0.00008) RY*( 6) C 12 s( 1.72%)p 1.44( 2.47%)d55.84( 95.82%) 123. (0.00004) RY*( 7) C 12 s( 38.47%)p 0.10( 4.01%)d 1.50( 57.52%) 124. (0.00003) RY*( 8) C 12 s( 33.71%)p 0.10( 3.20%)d 1.87( 63.08%) 125. (0.00001) RY*( 9) C 12 s( 29.22%)p 0.00( 0.13%)d 2.42( 70.65%) 126. (0.00000) RY*(10) C 12 s( 0.00%)p 1.00( 10.62%)d 8.42( 89.38%) 127. (0.00074) RY*( 1) H 13 s(100.00%) -0.0014 1.0000 128. (0.00059) RY*( 1) H 14 s(100.00%) -0.0015 1.0000 129. (0.00060) RY*( 1) H 15 s(100.00%) -0.0016 1.0000 130. (0.00059) RY*( 1) H 16 s(100.00%) -0.0015 1.0000 131. (0.00074) RY*( 1) H 17 s(100.00%) -0.0014 1.0000 132. (0.00057) RY*( 1) H 18 s(100.00%) -0.0001 1.0000 133. (0.00057) RY*( 1) H 19 s(100.00%) -0.0006 1.0000 134. (0.00057) RY*( 1) H 20 s(100.00%) -0.0006 1.0000 135. (0.01013) BD*( 1) C 1 - C 2 ( 51.88%) 0.7203* C 1 s( 24.59%)p 3.06( 75.35%)d 0.00( 0.06%) -0.0002 -0.4958 0.0126 -0.0004 -0.0000 -0.0000 0.7524 0.0093 -0.4327 -0.0044 0.0000 0.0000 0.0189 0.0151 0.0034 ( 48.12%) -0.6937* C 2 s( 33.41%)p 1.99( 66.55%)d 0.00( 0.05%) 0.0001 -0.5780 0.0007 -0.0000 0.0000 0.0000 -0.7069 0.0059 0.4071 0.0067 0.0000 0.0000 0.0164 0.0139 0.0035 136. (0.00751) BD*( 1) C 1 - H 18 ( 37.21%) 0.6100* C 1 s( 25.49%)p 2.92( 74.45%)d 0.00( 0.06%) 0.0000 -0.5049 -0.0023 0.0001 0.0000 -0.0000 -0.6548 -0.0111 -0.5614 0.0225 -0.0000 -0.0000 -0.0206 0.0103 -0.0059 ( 62.79%) -0.7924* H 18 s(100.00%) -1.0000 -0.0001 137. (0.00496) BD*( 1) C 1 - H 19 ( 35.71%) 0.5976* C 1 s( 24.94%)p 3.01( 75.00%)d 0.00( 0.06%) 0.0001 -0.4994 -0.0034 0.0001 -0.7068 0.0052 -0.0419 -0.0178 0.4983 0.0032 0.0034 0.0182 -0.0005 -0.0150 0.0010 ( 64.29%) -0.8018* H 19 s(100.00%) -1.0000 -0.0006 138. (0.00496) BD*( 1) C 1 - H 20 ( 35.71%) 0.5976* C 1 s( 24.94%)p 3.01( 75.00%)d 0.00( 0.06%) -0.0001 0.4994 0.0034 -0.0001 -0.7068 0.0052 0.0419 0.0178 -0.4983 -0.0032 0.0034 0.0182 0.0005 0.0150 -0.0010 ( 64.29%) -0.8018* H 20 s(100.00%) 1.0000 0.0006 139. (0.01013) BD*( 1) C 2 - C 3 ( 48.12%) 0.6937* C 2 s( 33.41%)p 1.99( 66.55%)d 0.00( 0.05%) 0.0001 -0.5780 0.0007 -0.0000 -0.0000 -0.0000 0.7069 -0.0059 0.4071 0.0067 -0.0000 -0.0000 -0.0164 0.0139 0.0035 ( 51.88%) -0.7203* C 3 s( 24.59%)p 3.06( 75.35%)d 0.00( 0.06%) -0.0002 -0.4958 0.0126 -0.0004 0.0000 -0.0000 -0.7524 -0.0093 -0.4327 -0.0044 0.0000 -0.0000 -0.0189 0.0151 0.0034 140. (0.03107) BD*( 1) C 2 - C 7 ( 50.42%) 0.7101* C 2 s( 33.15%)p 2.02( 66.80%)d 0.00( 0.05%) 0.0000 0.5757 0.0005 0.0001 0.0000 0.0000 0.0000 -0.0000 0.8173 -0.0045 0.0000 0.0000 -0.0000 0.0015 0.0227 ( 49.58%) -0.7041* C 7 s( 29.70%)p 2.37( 70.25%)d 0.00( 0.04%) -0.0001 0.5450 0.0016 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.8381 0.0142 0.0000 0.0000 -0.0000 -0.0005 0.0204 141. (0.00751) BD*( 1) C 3 - H 4 ( 37.21%) 0.6100* C 3 s( 25.49%)p 2.92( 74.45%)d 0.00( 0.06%) 0.0000 -0.5049 -0.0023 0.0001 0.0000 -0.0000 0.6548 0.0111 -0.5614 0.0225 0.0000 -0.0000 0.0206 0.0103 -0.0059 ( 62.79%) -0.7924* H 4 s(100.00%) -1.0000 -0.0001 142. (0.00496) BD*( 1) C 3 - H 5 ( 35.71%) 0.5976* C 3 s( 24.94%)p 3.01( 75.00%)d 0.00( 0.06%) -0.0001 0.4994 0.0034 -0.0001 -0.7068 0.0052 -0.0419 -0.0178 -0.4983 -0.0032 -0.0034 0.0182 -0.0005 0.0150 -0.0010 ( 64.29%) -0.8018* H 5 s(100.00%) 1.0000 0.0006 143. (0.00496) BD*( 1) C 3 - H 6 ( 35.71%) 0.5976* C 3 s( 24.94%)p 3.01( 75.00%)d 0.00( 0.06%) 0.0001 -0.4994 -0.0034 0.0001 -0.7068 0.0052 0.0419 0.0178 0.4983 0.0032 -0.0034 0.0182 0.0005 -0.0150 0.0010 ( 64.29%) -0.8018* H 6 s(100.00%) -1.0000 -0.0006 144. (0.02006) BD*( 1) C 7 - C 8 ( 48.28%) 0.6948* C 7 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) 0.0002 -0.5927 0.0015 -0.0011 -0.0000 -0.0000 -0.7069 -0.0068 -0.3853 0.0041 -0.0000 -0.0000 -0.0144 0.0140 0.0014 ( 51.72%) -0.7192* C 8 s( 33.77%)p 1.96( 66.18%)d 0.00( 0.05%) 0.0001 -0.5810 0.0068 -0.0015 -0.0000 -0.0000 0.6969 -0.0019 0.4193 0.0186 -0.0000 -0.0000 -0.0156 0.0159 0.0020 145. (0.02006) BD*( 1) C 7 - C 12 ( 48.28%) 0.6948* C 7 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) 0.0002 -0.5927 0.0015 -0.0011 -0.0000 -0.0000 0.7069 0.0068 -0.3853 0.0041 -0.0000 -0.0000 0.0144 0.0140 0.0014 ( 51.72%) -0.7192* C 12 s( 33.77%)p 1.96( 66.18%)d 0.00( 0.05%) 0.0001 -0.5810 0.0068 -0.0015 -0.0000 -0.0000 -0.6969 0.0019 0.4193 0.0186 -0.0000 -0.0000 0.0156 0.0159 0.0020 146. (0.43017) BD*( 2) C 7 - C 12 ( 43.13%) 0.6568* C 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9999 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 0.0109 -0.0015 -0.0000 -0.0000 -0.0000 ( 56.87%) -0.7541* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0059 -0.0000 -0.0000 -0.0000 -0.0000 -0.0210 0.0015 -0.0000 -0.0000 -0.0000 147. (0.01234) BD*( 1) C 8 - C 9 ( 49.21%) 0.7015* C 8 s( 35.26%)p 1.83( 64.70%)d 0.00( 0.04%) -0.0001 0.5938 -0.0082 0.0002 -0.0000 -0.0000 0.0114 0.0322 0.8035 0.0111 -0.0000 -0.0000 -0.0034 -0.0013 0.0191 ( 50.79%) -0.7126* C 9 s( 34.18%)p 1.92( 65.77%)d 0.00( 0.04%) -0.0000 0.5846 -0.0094 0.0003 -0.0000 -0.0000 0.0095 0.0335 -0.8101 -0.0148 -0.0000 -0.0000 0.0028 -0.0014 0.0207 148. (0.22231) BD*( 2) C 8 - C 9 ( 52.17%) 0.7223* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0103 0.0181 0.0000 0.0000 0.0000 ( 47.83%) -0.6916* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0092 0.0000 0.0000 0.0000 0.0000 -0.0134 -0.0164 0.0000 0.0000 0.0000 149. (0.01276) BD*( 1) C 8 - H 17 ( 37.20%) 0.6099* C 8 s( 30.91%)p 2.23( 69.04%)d 0.00( 0.05%) 0.0003 -0.5558 -0.0114 0.0013 -0.0000 -0.0000 -0.7159 0.0027 0.4211 -0.0231 -0.0000 -0.0000 0.0175 0.0151 0.0014 ( 62.80%) -0.7925* H 17 s(100.00%) -1.0000 -0.0014 150. (0.01271) BD*( 1) C 9 - C 10 ( 49.98%) 0.7069* C 9 s( 34.30%)p 1.91( 65.65%)d 0.00( 0.05%) 0.0000 -0.5856 0.0080 -0.0004 -0.0000 -0.0000 0.6956 -0.0035 -0.4139 -0.0370 -0.0000 -0.0000 0.0140 0.0156 0.0036 ( 50.02%) -0.7073* C 10 s( 34.42%)p 1.90( 65.54%)d 0.00( 0.04%) 0.0000 -0.5866 0.0077 -0.0005 -0.0000 -0.0000 -0.7063 -0.0283 0.3939 -0.0214 -0.0000 -0.0000 0.0165 0.0133 0.0001 151. (0.00941) BD*( 1) C 9 - H 16 ( 36.14%) 0.6012* C 9 s( 31.48%)p 2.18( 68.47%)d 0.00( 0.05%) 0.0003 -0.5609 -0.0132 0.0005 -0.0000 -0.0000 -0.7171 0.0144 -0.4125 0.0074 -0.0000 -0.0000 -0.0166 0.0152 0.0022 ( 63.86%) -0.7991* H 16 s(100.00%) -1.0000 -0.0015 152. (0.01271) BD*( 1) C 10 - C 11 ( 50.02%) 0.7073* C 10 s( 34.42%)p 1.90( 65.54%)d 0.00( 0.04%) -0.0000 0.5866 -0.0077 0.0005 0.0000 0.0000 -0.7063 -0.0283 -0.3939 0.0214 0.0000 0.0000 0.0165 -0.0133 -0.0001 ( 49.98%) -0.7069* C 11 s( 34.30%)p 1.91( 65.65%)d 0.00( 0.05%) -0.0000 0.5856 -0.0080 0.0004 0.0000 0.0000 0.6956 -0.0035 0.4139 0.0370 0.0000 0.0000 0.0140 -0.0156 -0.0036 153. (0.27066) BD*( 2) C 10 - C 11 ( 54.76%) 0.7400* C 10 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0082 0.0000 0.0000 0.0000 0.0000 -0.0111 -0.0211 0.0000 0.0000 0.0000 ( 45.24%) -0.6726* C 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0206 -0.0057 0.0000 0.0000 0.0000 154. (0.00936) BD*( 1) C 10 - H 15 ( 36.19%) 0.6016* C 10 s( 31.12%)p 2.21( 68.82%)d 0.00( 0.05%) 0.0003 -0.5577 -0.0121 0.0008 -0.0000 -0.0000 0.0000 0.0000 -0.8294 0.0170 -0.0000 -0.0000 0.0000 0.0006 -0.0233 ( 63.81%) -0.7988* H 15 s(100.00%) -1.0000 -0.0016 155. (0.01234) BD*( 1) C 11 - C 12 ( 50.79%) 0.7126* C 11 s( 34.18%)p 1.92( 65.77%)d 0.00( 0.04%) -0.0000 0.5846 -0.0094 0.0003 0.0000 0.0000 -0.0095 -0.0335 -0.8101 -0.0148 0.0000 0.0000 -0.0028 -0.0014 0.0207 ( 49.21%) -0.7015* C 12 s( 35.26%)p 1.83( 64.70%)d 0.00( 0.04%) -0.0001 0.5938 -0.0082 0.0002 0.0000 0.0000 -0.0114 -0.0322 0.8035 0.0111 0.0000 0.0000 0.0034 -0.0013 0.0191 156. (0.00941) BD*( 1) C 11 - H 14 ( 36.14%) 0.6012* C 11 s( 31.48%)p 2.18( 68.47%)d 0.00( 0.05%) -0.0003 0.5609 0.0132 -0.0005 -0.0000 -0.0000 -0.7171 0.0144 0.4125 -0.0074 -0.0000 -0.0000 -0.0166 -0.0152 -0.0022 ( 63.86%) -0.7991* H 14 s(100.00%) 1.0000 0.0015 157. (0.01276) BD*( 1) C 12 - H 13 ( 37.20%) 0.6099* C 12 s( 30.91%)p 2.23( 69.04%)d 0.00( 0.05%) -0.0003 0.5558 0.0114 -0.0013 -0.0000 -0.0000 -0.7159 0.0027 -0.4211 0.0231 -0.0000 -0.0000 0.0175 -0.0151 -0.0014 ( 62.80%) -0.7925* H 13 s(100.00%) 1.0000 0.0014 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 ======================================================================================== 2. BD ( 1) C 1 - H 18 49.5 90.0 51.0 90.0 1.5 -- -- -- 3. BD ( 1) C 1 - H 19 125.1 3.7 125.5 4.9 1.0 -- -- -- 4. BD ( 1) C 1 - H 20 125.1 176.3 125.5 175.1 1.0 -- -- -- 7. BD ( 1) C 3 - H 4 49.5 270.0 51.0 270.0 1.5 -- -- -- 8. BD ( 1) C 3 - H 5 125.1 183.7 125.5 184.9 1.0 -- -- -- 9. BD ( 1) C 3 - H 6 125.1 356.3 125.5 355.1 1.0 -- -- -- 10. BD ( 1) C 7 - C 8 60.0 90.0 61.9 90.0 1.9 122.2 270.0 2.2 11. BD ( 1) C 7 - C 12 60.0 270.0 61.9 270.0 1.9 122.2 90.0 2.2 12. BD ( 2) C 7 - C 12 60.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 13. BD ( 1) C 8 - C 9 0.0 0.0 3.1 90.0 3.1 177.0 90.0 3.0 14. BD ( 2) C 8 - C 9 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 16. BD ( 1) C 9 - C 10 60.0 270.0 56.9 270.0 3.1 116.9 90.0 3.1 18. BD ( 1) C 10 - C 11 120.0 270.0 116.9 270.0 3.1 56.9 90.0 3.1 19. BD ( 2) C 10 - C 11 120.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 21. BD ( 1) C 11 - C 12 180.0 0.0 177.0 270.0 3.0 3.1 270.0 3.1 33. LP*( 1) C 2 -- -- 90.0 0.0 -- -- -- -- 146. BD*( 2) C 7 - C 12 60.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 148. BD*( 2) C 8 - C 9 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 153. BD*( 2) C 10 - C 11 120.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 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 / 54. RY*( 1) C 3 0.74 1.42 0.029 1. BD ( 1) C 1 - C 2 / 67. RY*( 1) C 7 1.67 1.82 0.049 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 3 - H 4 0.88 1.11 0.028 1. BD ( 1) C 1 - C 2 /145. BD*( 1) C 7 - C 12 2.02 1.17 0.044 2. BD ( 1) C 1 - H 18 / 45. RY*( 2) C 2 0.81 1.52 0.031 2. BD ( 1) C 1 - H 18 /139. BD*( 1) C 2 - C 3 3.56 0.86 0.050 2. BD ( 1) C 1 - H 18 /149. BD*( 1) C 8 - H 17 1.29 0.99 0.032 3. BD ( 1) C 1 - H 19 / 33. LP*( 1) C 2 6.82 0.37 0.052 3. BD ( 1) C 1 - H 19 /140. BD*( 1) C 2 - C 7 1.64 0.88 0.034 4. BD ( 1) C 1 - H 20 / 33. LP*( 1) C 2 6.82 0.37 0.052 4. BD ( 1) C 1 - H 20 /140. BD*( 1) C 2 - C 7 1.64 0.88 0.034 5. BD ( 1) C 2 - C 3 / 34. RY*( 1) C 1 0.74 1.42 0.029 5. BD ( 1) C 2 - C 3 / 67. RY*( 1) C 7 1.67 1.82 0.049 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 1 - H 18 0.88 1.11 0.028 5. BD ( 1) C 2 - C 3 /144. BD*( 1) C 7 - C 8 2.02 1.17 0.044 6. BD ( 1) C 2 - C 7 / 34. RY*( 1) C 1 0.70 1.43 0.028 6. BD ( 1) C 2 - C 7 / 54. RY*( 1) C 3 0.70 1.43 0.028 6. BD ( 1) C 2 - C 7 / 77. RY*( 1) C 8 1.14 1.92 0.042 6. BD ( 1) C 2 - C 7 /117. RY*( 1) C 12 1.14 1.92 0.042 6. BD ( 1) C 2 - C 7 /144. BD*( 1) C 7 - C 8 1.45 1.19 0.037 6. BD ( 1) C 2 - C 7 /145. BD*( 1) C 7 - C 12 1.45 1.19 0.037 6. BD ( 1) C 2 - C 7 /147. BD*( 1) C 8 - C 9 1.67 1.20 0.040 6. BD ( 1) C 2 - C 7 /155. BD*( 1) C 11 - C 12 1.67 1.20 0.040 7. BD ( 1) C 3 - H 4 / 45. RY*( 2) C 2 0.81 1.52 0.031 7. BD ( 1) C 3 - H 4 /135. BD*( 1) C 1 - C 2 3.56 0.86 0.050 7. BD ( 1) C 3 - H 4 /157. BD*( 1) C 12 - H 13 1.29 0.99 0.032 8. BD ( 1) C 3 - H 5 / 33. LP*( 1) C 2 6.82 0.37 0.052 8. BD ( 1) C 3 - H 5 /140. BD*( 1) C 2 - C 7 1.64 0.88 0.034 9. BD ( 1) C 3 - H 6 / 33. LP*( 1) C 2 6.82 0.37 0.052 9. BD ( 1) C 3 - H 6 /140. BD*( 1) C 2 - C 7 1.64 0.88 0.034 10. BD ( 1) C 7 - C 8 / 44. RY*( 1) C 2 1.43 1.83 0.046 10. BD ( 1) C 7 - C 8 / 87. RY*( 1) C 9 0.92 1.95 0.038 10. BD ( 1) C 7 - C 8 / 88. RY*( 2) C 9 1.38 1.43 0.040 10. BD ( 1) C 7 - C 8 /118. RY*( 2) C 12 0.52 1.52 0.025 10. BD ( 1) C 7 - C 8 /139. BD*( 1) C 2 - C 3 1.25 1.05 0.032 10. BD ( 1) C 7 - C 8 /140. BD*( 1) C 2 - C 7 1.48 1.07 0.036 10. BD ( 1) C 7 - C 8 /145. BD*( 1) C 7 - C 12 3.14 1.23 0.055 10. BD ( 1) C 7 - C 8 /147. BD*( 1) C 8 - C 9 1.70 1.24 0.041 10. BD ( 1) C 7 - C 8 /149. BD*( 1) C 8 - H 17 0.91 1.18 0.029 10. BD ( 1) C 7 - C 8 /151. BD*( 1) C 9 - H 16 1.63 1.20 0.039 10. BD ( 1) C 7 - C 8 /157. BD*( 1) C 12 - H 13 1.68 1.18 0.040 11. BD ( 1) C 7 - C 12 / 44. RY*( 1) C 2 1.43 1.83 0.046 11. BD ( 1) C 7 - C 12 / 78. RY*( 2) C 8 0.52 1.52 0.025 11. BD ( 1) C 7 - C 12 /107. RY*( 1) C 11 0.92 1.95 0.038 11. BD ( 1) C 7 - C 12 /108. RY*( 2) C 11 1.38 1.43 0.040 11. BD ( 1) C 7 - C 12 /135. BD*( 1) C 1 - C 2 1.25 1.05 0.032 11. BD ( 1) C 7 - C 12 /140. BD*( 1) C 2 - C 7 1.48 1.07 0.036 11. BD ( 1) C 7 - C 12 /144. BD*( 1) C 7 - C 8 3.14 1.23 0.055 11. BD ( 1) C 7 - C 12 /149. BD*( 1) C 8 - H 17 1.68 1.18 0.040 11. BD ( 1) C 7 - C 12 /155. BD*( 1) C 11 - C 12 1.70 1.24 0.041 11. BD ( 1) C 7 - C 12 /156. BD*( 1) C 11 - H 14 1.63 1.20 0.039 11. BD ( 1) C 7 - C 12 /157. BD*( 1) C 12 - H 13 0.91 1.18 0.029 12. BD ( 2) C 7 - C 12 / 33. LP*( 1) C 2 74.42 0.11 0.082 12. BD ( 2) C 7 - C 12 / 51. RY*( 8) C 2 0.72 1.60 0.035 12. BD ( 2) C 7 - C 12 / 79. RY*( 3) C 8 1.03 1.67 0.042 12. BD ( 2) C 7 - C 12 /110. RY*( 4) C 11 1.08 1.00 0.034 12. BD ( 2) C 7 - C 12 /148. BD*( 2) C 8 - C 9 17.05 0.28 0.066 12. BD ( 2) C 7 - C 12 /153. BD*( 2) C 10 - C 11 12.48 0.28 0.056 13. BD ( 1) C 8 - C 9 / 67. RY*( 1) C 7 1.35 1.85 0.045 13. BD ( 1) C 8 - C 9 / 68. RY*( 2) C 7 1.00 1.95 0.039 13. BD ( 1) C 8 - C 9 / 97. RY*( 1) C 10 0.70 1.95 0.033 13. BD ( 1) C 8 - C 9 / 98. RY*( 2) C 10 1.30 1.40 0.038 13. BD ( 1) C 8 - C 9 /140. BD*( 1) C 2 - C 7 3.72 1.05 0.056 13. BD ( 1) C 8 - C 9 /144. BD*( 1) C 7 - C 8 2.14 1.21 0.045 13. BD ( 1) C 8 - C 9 /149. BD*( 1) C 8 - H 17 1.05 1.16 0.031 13. BD ( 1) C 8 - C 9 /150. BD*( 1) C 9 - C 10 1.44 1.22 0.037 13. BD ( 1) C 8 - C 9 /151. BD*( 1) C 9 - H 16 0.84 1.18 0.028 13. BD ( 1) C 8 - C 9 /154. BD*( 1) C 10 - H 15 1.77 1.18 0.041 14. BD ( 2) C 8 - C 9 / 70. RY*( 4) C 7 0.62 1.49 0.030 14. BD ( 2) C 8 - C 9 /101. RY*( 5) C 10 1.08 1.03 0.033 14. BD ( 2) C 8 - C 9 /146. BD*( 2) C 7 - C 12 17.82 0.25 0.061 14. BD ( 2) C 8 - C 9 /148. BD*( 2) C 8 - C 9 0.51 0.27 0.011 14. BD ( 2) C 8 - C 9 /153. BD*( 2) C 10 - C 11 21.10 0.27 0.069 15. BD ( 1) C 8 - H 17 / 68. RY*( 2) C 7 1.52 1.80 0.047 15. BD ( 1) C 8 - H 17 / 87. RY*( 1) C 9 1.26 1.78 0.043 15. BD ( 1) C 8 - H 17 /136. BD*( 1) C 1 - H 18 1.59 1.00 0.036 15. BD ( 1) C 8 - H 17 /144. BD*( 1) C 7 - C 8 0.82 1.06 0.026 15. BD ( 1) C 8 - H 17 /145. BD*( 1) C 7 - C 12 4.13 1.06 0.059 15. BD ( 1) C 8 - H 17 /147. BD*( 1) C 8 - C 9 0.62 1.07 0.023 15. BD ( 1) C 8 - H 17 /150. BD*( 1) C 9 - C 10 3.05 1.07 0.051 16. BD ( 1) C 9 - C 10 / 77. RY*( 1) C 8 0.74 1.94 0.034 16. BD ( 1) C 9 - C 10 / 78. RY*( 2) C 8 1.27 1.50 0.039 16. BD ( 1) C 9 - C 10 /107. RY*( 1) C 11 0.68 1.93 0.033 16. BD ( 1) C 9 - C 10 /108. RY*( 2) C 11 1.50 1.41 0.041 16. BD ( 1) C 9 - C 10 /147. BD*( 1) C 8 - C 9 1.52 1.22 0.038 16. BD ( 1) C 9 - C 10 /149. BD*( 1) C 8 - H 17 2.04 1.16 0.043 16. BD ( 1) C 9 - C 10 /151. BD*( 1) C 9 - H 16 0.86 1.18 0.028 16. BD ( 1) C 9 - C 10 /152. BD*( 1) C 10 - C 11 1.37 1.22 0.036 16. BD ( 1) C 9 - C 10 /154. BD*( 1) C 10 - H 15 0.74 1.17 0.026 16. BD ( 1) C 9 - C 10 /156. BD*( 1) C 11 - H 14 1.93 1.18 0.043 17. BD ( 1) C 9 - H 16 / 77. RY*( 1) C 8 1.00 1.78 0.038 17. BD ( 1) C 9 - H 16 / 97. RY*( 1) C 10 1.07 1.78 0.039 17. BD ( 1) C 9 - H 16 /144. BD*( 1) C 7 - C 8 3.57 1.04 0.054 17. BD ( 1) C 9 - H 16 /147. BD*( 1) C 8 - C 9 0.65 1.05 0.023 17. BD ( 1) C 9 - H 16 /150. BD*( 1) C 9 - C 10 0.57 1.05 0.022 17. BD ( 1) C 9 - H 16 /152. BD*( 1) C 10 - C 11 3.21 1.05 0.052 18. BD ( 1) C 10 - C 11 / 87. RY*( 1) C 9 0.68 1.93 0.033 18. BD ( 1) C 10 - C 11 / 88. RY*( 2) C 9 1.50 1.41 0.041 18. BD ( 1) C 10 - C 11 /117. RY*( 1) C 12 0.74 1.94 0.034 18. BD ( 1) C 10 - C 11 /118. RY*( 2) C 12 1.27 1.50 0.039 18. BD ( 1) C 10 - C 11 /150. BD*( 1) C 9 - C 10 1.37 1.22 0.036 18. BD ( 1) C 10 - C 11 /151. BD*( 1) C 9 - H 16 1.93 1.18 0.043 18. BD ( 1) C 10 - C 11 /154. BD*( 1) C 10 - H 15 0.74 1.17 0.026 18. BD ( 1) C 10 - C 11 /155. BD*( 1) C 11 - C 12 1.52 1.22 0.038 18. BD ( 1) C 10 - C 11 /156. BD*( 1) C 11 - H 14 0.86 1.18 0.028 18. BD ( 1) C 10 - C 11 /157. BD*( 1) C 12 - H 13 2.04 1.16 0.043 19. BD ( 2) C 10 - C 11 / 90. RY*( 4) C 9 1.10 1.02 0.034 19. BD ( 2) C 10 - C 11 /110. RY*( 4) C 11 0.51 0.98 0.023 19. BD ( 2) C 10 - C 11 /120. RY*( 4) C 12 1.39 1.48 0.046 19. BD ( 2) C 10 - C 11 /146. BD*( 2) C 7 - C 12 26.61 0.25 0.073 19. BD ( 2) C 10 - C 11 /148. BD*( 2) C 8 - C 9 14.39 0.26 0.059 19. BD ( 2) C 10 - C 11 /153. BD*( 2) C 10 - C 11 0.67 0.27 0.013 20. BD ( 1) C 10 - H 15 / 87. RY*( 1) C 9 1.10 1.77 0.039 20. BD ( 1) C 10 - H 15 /107. RY*( 1) C 11 1.10 1.77 0.039 20. BD ( 1) C 10 - H 15 /147. BD*( 1) C 8 - C 9 3.46 1.06 0.054 20. BD ( 1) C 10 - H 15 /155. BD*( 1) C 11 - C 12 3.46 1.06 0.054 21. BD ( 1) C 11 - C 12 / 67. RY*( 1) C 7 1.35 1.85 0.045 21. BD ( 1) C 11 - C 12 / 68. RY*( 2) C 7 1.00 1.95 0.039 21. BD ( 1) C 11 - C 12 / 97. RY*( 1) C 10 0.70 1.95 0.033 21. BD ( 1) C 11 - C 12 / 98. RY*( 2) C 10 1.30 1.40 0.038 21. BD ( 1) C 11 - C 12 /140. BD*( 1) C 2 - C 7 3.72 1.05 0.056 21. BD ( 1) C 11 - C 12 /145. BD*( 1) C 7 - C 12 2.14 1.21 0.045 21. BD ( 1) C 11 - C 12 /152. BD*( 1) C 10 - C 11 1.44 1.22 0.037 21. BD ( 1) C 11 - C 12 /154. BD*( 1) C 10 - H 15 1.77 1.18 0.041 21. BD ( 1) C 11 - C 12 /156. BD*( 1) C 11 - H 14 0.84 1.18 0.028 21. BD ( 1) C 11 - C 12 /157. BD*( 1) C 12 - H 13 1.05 1.16 0.031 22. BD ( 1) C 11 - H 14 / 97. RY*( 1) C 10 1.07 1.78 0.039 22. BD ( 1) C 11 - H 14 /117. RY*( 1) C 12 1.00 1.78 0.038 22. BD ( 1) C 11 - H 14 /145. BD*( 1) C 7 - C 12 3.57 1.04 0.054 22. BD ( 1) C 11 - H 14 /150. BD*( 1) C 9 - C 10 3.21 1.05 0.052 22. BD ( 1) C 11 - H 14 /152. BD*( 1) C 10 - C 11 0.57 1.05 0.022 22. BD ( 1) C 11 - H 14 /155. BD*( 1) C 11 - C 12 0.65 1.05 0.023 23. BD ( 1) C 12 - H 13 / 68. RY*( 2) C 7 1.52 1.80 0.047 23. BD ( 1) C 12 - H 13 /107. RY*( 1) C 11 1.26 1.78 0.043 23. BD ( 1) C 12 - H 13 /141. BD*( 1) C 3 - H 4 1.59 1.00 0.036 23. BD ( 1) C 12 - H 13 /144. BD*( 1) C 7 - C 8 4.13 1.06 0.059 23. BD ( 1) C 12 - H 13 /145. BD*( 1) C 7 - C 12 0.82 1.06 0.026 23. BD ( 1) C 12 - H 13 /152. BD*( 1) C 10 - C 11 3.05 1.07 0.051 23. BD ( 1) C 12 - H 13 /155. BD*( 1) C 11 - C 12 0.62 1.07 0.023 24. CR ( 1) C 1 / 44. RY*( 1) C 2 1.32 11.20 0.108 24. CR ( 1) C 1 /132. RY*( 1) H 18 0.59 10.83 0.072 24. CR ( 1) C 1 /133. RY*( 1) H 19 0.58 10.72 0.070 24. CR ( 1) C 1 /134. RY*( 1) H 20 0.58 10.72 0.070 25. CR ( 1) C 2 / 35. RY*( 2) C 1 1.18 10.85 0.101 25. CR ( 1) C 2 / 55. RY*( 2) C 3 1.18 10.85 0.101 25. CR ( 1) C 2 / 68. RY*( 2) C 7 1.02 11.45 0.097 26. CR ( 1) C 3 / 44. RY*( 1) C 2 1.32 11.20 0.108 26. CR ( 1) C 3 / 64. RY*( 1) H 4 0.59 10.83 0.072 26. CR ( 1) C 3 / 65. RY*( 1) H 5 0.58 10.72 0.070 26. CR ( 1) C 3 / 66. RY*( 1) H 6 0.58 10.72 0.070 27. CR ( 1) C 7 / 45. RY*( 2) C 2 1.71 11.10 0.123 27. CR ( 1) C 7 / 78. RY*( 2) C 8 1.40 10.91 0.110 27. CR ( 1) C 7 /118. RY*( 2) C 12 1.40 10.91 0.110 27. CR ( 1) C 7 /147. BD*( 1) C 8 - C 9 0.53 10.63 0.067 27. CR ( 1) C 7 /149. BD*( 1) C 8 - H 17 0.54 10.57 0.068 27. CR ( 1) C 7 /155. BD*( 1) C 11 - C 12 0.53 10.63 0.067 27. CR ( 1) C 7 /157. BD*( 1) C 12 - H 13 0.54 10.57 0.068 28. CR ( 1) C 8 / 67. RY*( 1) C 7 1.64 11.25 0.121 28. CR ( 1) C 8 / 68. RY*( 2) C 7 0.60 11.34 0.073 28. CR ( 1) C 8 / 88. RY*( 2) C 9 1.64 10.80 0.119 28. CR ( 1) C 8 /131. RY*( 1) H 17 0.59 10.75 0.071 28. CR ( 1) C 8 /140. BD*( 1) C 2 - C 7 0.86 10.45 0.085 28. CR ( 1) C 8 /145. BD*( 1) C 7 - C 12 0.87 10.60 0.086 28. CR ( 1) C 8 /150. BD*( 1) C 9 - C 10 0.59 10.61 0.071 29. CR ( 1) C 9 / 78. RY*( 2) C 8 1.21 10.89 0.102 29. CR ( 1) C 9 / 81. RY*( 5) C 8 0.51 11.13 0.067 29. CR ( 1) C 9 / 98. RY*( 2) C 10 1.52 10.79 0.115 29. CR ( 1) C 9 /130. RY*( 1) H 16 0.53 10.65 0.067 29. CR ( 1) C 9 /144. BD*( 1) C 7 - C 8 0.72 10.59 0.078 29. CR ( 1) C 9 /149. BD*( 1) C 8 - H 17 0.60 10.54 0.071 29. CR ( 1) C 9 /152. BD*( 1) C 10 - C 11 0.59 10.60 0.071 29. CR ( 1) C 9 /154. BD*( 1) C 10 - H 15 0.51 10.56 0.066 30. CR ( 1) C 10 / 88. RY*( 2) C 9 1.44 10.80 0.111 30. CR ( 1) C 10 /108. RY*( 2) C 11 1.44 10.80 0.111 30. CR ( 1) C 10 /129. RY*( 1) H 15 0.55 10.66 0.068 30. CR ( 1) C 10 /147. BD*( 1) C 8 - C 9 0.62 10.61 0.072 30. CR ( 1) C 10 /151. BD*( 1) C 9 - H 16 0.53 10.57 0.067 30. CR ( 1) C 10 /155. BD*( 1) C 11 - C 12 0.62 10.61 0.072 30. CR ( 1) C 10 /156. BD*( 1) C 11 - H 14 0.53 10.57 0.067 31. CR ( 1) C 11 / 98. RY*( 2) C 10 1.52 10.79 0.115 31. CR ( 1) C 11 /118. RY*( 2) C 12 1.21 10.89 0.102 31. CR ( 1) C 11 /121. RY*( 5) C 12 0.51 11.13 0.067 31. CR ( 1) C 11 /128. RY*( 1) H 14 0.53 10.65 0.067 31. CR ( 1) C 11 /145. BD*( 1) C 7 - C 12 0.72 10.59 0.078 31. CR ( 1) C 11 /150. BD*( 1) C 9 - C 10 0.59 10.60 0.071 31. CR ( 1) C 11 /154. BD*( 1) C 10 - H 15 0.51 10.56 0.066 31. CR ( 1) C 11 /157. BD*( 1) C 12 - H 13 0.60 10.54 0.071 32. CR ( 1) C 12 / 67. RY*( 1) C 7 1.64 11.25 0.121 32. CR ( 1) C 12 / 68. RY*( 2) C 7 0.60 11.34 0.073 32. CR ( 1) C 12 /108. RY*( 2) C 11 1.64 10.80 0.119 32. CR ( 1) C 12 /127. RY*( 1) H 13 0.59 10.75 0.071 32. CR ( 1) C 12 /140. BD*( 1) C 2 - C 7 0.86 10.45 0.085 32. CR ( 1) C 12 /144. BD*( 1) C 7 - C 8 0.87 10.60 0.086 32. CR ( 1) C 12 /152. BD*( 1) C 10 - C 11 0.59 10.61 0.071 33. LP*( 1) C 2 / 51. RY*( 8) C 2 0.52 1.49 0.048 33. LP*( 1) C 2 / 75. RY*( 9) C 7 0.72 1.43 0.055 33. LP*( 1) C 2 /137. BD*( 1) C 1 - H 19 1.54 0.60 0.052 33. LP*( 1) C 2 /138. BD*( 1) C 1 - H 20 1.54 0.60 0.052 33. LP*( 1) C 2 /142. BD*( 1) C 3 - H 5 1.54 0.60 0.052 33. LP*( 1) C 2 /143. BD*( 1) C 3 - H 6 1.54 0.60 0.052 33. LP*( 1) C 2 /146. BD*( 2) C 7 - C 12 23.16 0.15 0.077 146. BD*( 2) C 7 - C 12 / 70. RY*( 4) C 7 0.69 1.23 0.056 146. BD*( 2) C 7 - C 12 /110. RY*( 4) C 11 0.58 0.73 0.040 146. BD*( 2) C 7 - C 12 /119. RY*( 3) C 12 1.48 1.37 0.086 146. BD*( 2) C 7 - C 12 /148. BD*( 2) C 8 - C 9 158.80 0.01 0.075 146. BD*( 2) C 7 - C 12 /153. BD*( 2) C 10 - C 11 147.77 0.02 0.077 148. BD*( 2) C 8 - C 9 / 80. RY*( 4) C 8 1.13 1.18 0.098 148. BD*( 2) C 8 - C 9 / 90. RY*( 4) C 9 0.99 0.75 0.073 153. BD*( 2) C 10 - C 11 /101. RY*( 5) C 10 1.51 0.76 0.082 153. BD*( 2) C 10 - C 11 /110. RY*( 4) C 11 1.30 0.72 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H11) 1. BD ( 1) C 1 - C 2 1.99065 -0.81146 145(v),67(v),141(v),54(v) 2. BD ( 1) C 1 - H 18 1.98636 -0.68252 139(v),149(r),45(v) 3. BD ( 1) C 1 - H 19 1.95537 -0.68005 33(v),140(v) 4. BD ( 1) C 1 - H 20 1.95537 -0.68005 33(v),140(v) 5. BD ( 1) C 2 - C 3 1.99065 -0.81146 144(v),67(v),136(v),34(v) 6. BD ( 1) C 2 - C 7 1.98268 -0.82626 147(v),155(v),144(g),145(g) 77(v),117(v),34(v),54(v) 7. BD ( 1) C 3 - H 4 1.98636 -0.68252 135(v),157(r),45(v) 8. BD ( 1) C 3 - H 5 1.95537 -0.68005 33(v),140(v) 9. BD ( 1) C 3 - H 6 1.95537 -0.68005 33(v),140(v) 10. BD ( 1) C 7 - C 8 1.97968 -0.86597 145(g),147(g),157(v),151(v) 140(g),44(v),88(v),139(v) 87(v),149(g),118(v) 11. BD ( 1) C 7 - C 12 1.97968 -0.86597 144(g),155(g),149(v),156(v) 140(g),44(v),108(v),135(v) 107(v),157(g),78(v) 12. BD ( 2) C 7 - C 12 1.51710 -0.41936 33(v),148(v),153(v),110(v) 79(v),51(v) 13. BD ( 1) C 8 - C 9 1.98196 -0.84688 140(v),144(g),154(v),150(g) 67(v),98(v),149(g),68(v) 151(g),97(v) 14. BD ( 2) C 8 - C 9 1.63739 -0.41043 153(v),146(v),101(v),70(v) 15. BD ( 1) C 8 - H 17 1.97952 -0.69734 145(v),150(v),136(r),68(v) 87(v),144(g),147(g) 16. BD ( 1) C 9 - C 10 1.98490 -0.84679 149(v),156(v),147(g),108(v) 152(g),78(v),151(g),77(v) 154(g),107(v) 17. BD ( 1) C 9 - H 16 1.98361 -0.67822 144(v),152(v),97(v),77(v) 147(g),150(g) 18. BD ( 1) C 10 - C 11 1.98490 -0.84679 157(v),151(v),155(g),88(v) 150(g),118(v),156(g),117(v) 154(g),87(v) 19. BD ( 2) C 10 - C 11 1.53054 -0.40345 146(v),148(v),120(v),90(v) 153(g),110(g) 20. BD ( 1) C 10 - H 15 1.98355 -0.68489 147(v),155(v),87(v),107(v) 21. BD ( 1) C 11 - C 12 1.98196 -0.84688 140(v),145(g),154(v),152(g) 67(v),98(v),157(g),68(v) 156(g),97(v) 22. BD ( 1) C 11 - H 14 1.98361 -0.67822 145(v),150(v),97(v),117(v) 155(g),152(g) 23. BD ( 1) C 12 - H 13 1.97952 -0.69734 144(v),152(v),141(r),68(v) 107(v),145(g),155(g) 24. CR ( 1) C 1 1.99931 -10.23767 44(v),132(v),133(v),134(v) 25. CR ( 1) C 2 1.99928 -10.34978 35(v),55(v),68(v),144(v) 145(v) 26. CR ( 1) C 3 1.99931 -10.23767 44(v),64(v),65(v),66(v) 27. CR ( 1) C 7 1.99895 -10.25861 45(v),78(v),118(v),149(v) 157(v),147(v),155(v) 28. CR ( 1) C 8 1.99907 -10.24218 67(v),88(v),145(v),140(v) 68(v),150(v),131(v),151(v) 29. CR ( 1) C 9 1.99917 -10.23276 98(v),78(v),144(v),149(v) 152(v),130(v),154(v),81(v) 30. CR ( 1) C 10 1.99915 -10.24376 88(v),108(v),147(v),155(v) 129(v),151(v),156(v) 31. CR ( 1) C 11 1.99917 -10.23276 98(v),118(v),145(v),157(v) 150(v),128(v),154(v),121(v) 32. CR ( 1) C 12 1.99907 -10.24218 67(v),108(v),144(v),140(v) 68(v),152(v),127(v),156(v) 33. LP*( 1) C 2 0.53100 -0.30880 146(v),137(v),138(v),142(v) 143(v),75(v),51(g) 34. RY*( 1) C 1 0.00238 0.60833 35. RY*( 2) C 1 0.00044 0.49752 36. RY*( 3) C 1 0.00021 1.42440 37. RY*( 4) C 1 0.00005 1.35271 38. RY*( 5) C 1 0.00003 0.89844 39. RY*( 6) C 1 0.00001 2.01262 40. RY*( 7) C 1 0.00000 1.71739 41. RY*( 8) C 1 0.00000 3.69699 42. RY*( 9) C 1 0.00001 1.98914 43. RY*( 10) C 1 0.00001 1.70763 44. RY*( 1) C 2 0.00462 0.96403 45. RY*( 2) C 2 0.00167 0.84125 46. RY*( 3) C 2 0.00151 0.92070 47. RY*( 4) C 2 0.00040 1.64599 48. RY*( 5) C 2 0.00040 1.65807 49. RY*( 6) C 2 0.00032 1.03536 50. RY*( 7) C 2 0.00021 2.00023 51. RY*( 8) C 2 0.00006 1.18104 52. RY*( 9) C 2 0.00001 2.03357 53. RY*( 10) C 2 0.00001 3.92806 54. RY*( 1) C 3 0.00238 0.60833 55. RY*( 2) C 3 0.00044 0.49752 56. RY*( 3) C 3 0.00021 1.42440 57. RY*( 4) C 3 0.00005 1.35271 58. RY*( 5) C 3 0.00003 0.89844 59. RY*( 6) C 3 0.00001 2.01262 60. RY*( 7) C 3 0.00000 1.71739 61. RY*( 8) C 3 0.00000 3.69699 62. RY*( 9) C 3 0.00001 1.98914 63. RY*( 10) C 3 0.00001 1.70763 64. RY*( 1) H 4 0.00057 0.59659 65. RY*( 1) H 5 0.00057 0.48499 66. RY*( 1) H 6 0.00057 0.48499 67. RY*( 1) C 7 0.00577 1.00563 68. RY*( 2) C 7 0.00501 1.09953 69. RY*( 3) C 7 0.00081 1.72153 70. RY*( 4) C 7 0.00030 1.07859 71. RY*( 5) C 7 0.00029 0.82255 72. RY*( 6) C 7 0.00013 2.19495 73. RY*( 7) C 7 0.00008 2.12292 74. RY*( 8) C 7 0.00005 3.55223 75. RY*( 9) C 7 0.00006 1.12008 76. RY*( 10) C 7 0.00001 2.56488 77. RY*( 1) C 8 0.00435 1.09706 78. RY*( 2) C 8 0.00230 0.65254 79. RY*( 3) C 8 0.00077 1.25141 80. RY*( 4) C 8 0.00028 1.03766 81. RY*( 5) C 8 0.00022 0.89742 82. RY*( 6) C 8 0.00008 2.19578 83. RY*( 7) C 8 0.00004 2.68043 84. RY*( 8) C 8 0.00003 2.82012 85. RY*( 9) C 8 0.00001 2.62175 86. RY*( 10) C 8 0.00000 1.53187 87. RY*( 1) C 9 0.00510 1.08309 88. RY*( 2) C 9 0.00285 0.56008 89. RY*( 3) C 9 0.00037 1.70686 90. RY*( 4) C 9 0.00029 0.61350 91. RY*( 5) C 9 0.00022 0.98462 92. RY*( 6) C 9 0.00009 2.13510 93. RY*( 7) C 9 0.00004 3.09045 94. RY*( 8) C 9 0.00001 1.95558 95. RY*( 9) C 9 0.00000 1.51740 96. RY*( 10) C 9 0.00001 2.99634 97. RY*( 1) C 10 0.00463 1.10186 98. RY*( 2) C 10 0.00247 0.55689 99. RY*( 3) C 10 0.00062 1.74497 100. RY*( 4) C 10 0.00016 0.93376 101. RY*( 5) C 10 0.00015 0.62351 102. RY*( 6) C 10 0.00010 2.15476 103. RY*( 7) C 10 0.00004 3.35047 104. RY*( 8) C 10 0.00001 1.89890 105. RY*( 9) C 10 0.00000 2.76430 106. RY*( 10) C 10 0.00000 1.44946 107. RY*( 1) C 11 0.00510 1.08309 108. RY*( 2) C 11 0.00285 0.56008 109. RY*( 3) C 11 0.00038 1.74163 110. RY*( 4) C 11 0.00029 0.57881 111. RY*( 5) C 11 0.00022 0.98462 112. RY*( 6) C 11 0.00009 2.13510 113. RY*( 7) C 11 0.00004 3.09045 114. RY*( 8) C 11 0.00001 1.92657 115. RY*( 9) C 11 0.00000 1.51738 116. RY*( 10) C 11 0.00001 3.02535 117. RY*( 1) C 12 0.00435 1.09706 118. RY*( 2) C 12 0.00230 0.65254 119. RY*( 3) C 12 0.00098 1.21058 120. RY*( 4) C 12 0.00026 1.07786 121. RY*( 5) C 12 0.00022 0.89742 122. RY*( 6) C 12 0.00008 2.19578 123. RY*( 7) C 12 0.00004 2.68043 124. RY*( 8) C 12 0.00003 2.82012 125. RY*( 9) C 12 0.00001 2.62175 126. RY*( 10) C 12 0.00000 1.53127 127. RY*( 1) H 13 0.00074 0.50499 128. RY*( 1) H 14 0.00059 0.42142 129. RY*( 1) H 15 0.00060 0.41837 130. RY*( 1) H 16 0.00059 0.42142 131. RY*( 1) H 17 0.00074 0.50499 132. RY*( 1) H 18 0.00057 0.59659 133. RY*( 1) H 19 0.00057 0.48499 134. RY*( 1) H 20 0.00057 0.48499 135. BD*( 1) C 1 - C 2 0.01013 0.18052 136. BD*( 1) C 1 - H 18 0.00751 0.30145 137. BD*( 1) C 1 - H 19 0.00496 0.29151 138. BD*( 1) C 1 - H 20 0.00496 0.29151 139. BD*( 1) C 2 - C 3 0.01013 0.18052 140. BD*( 1) C 2 - C 7 0.03107 0.20461 141. BD*( 1) C 3 - H 4 0.00751 0.30145 142. BD*( 1) C 3 - H 5 0.00496 0.29151 143. BD*( 1) C 3 - H 6 0.00496 0.29151 144. BD*( 1) C 7 - C 8 0.02006 0.35985 145. BD*( 1) C 7 - C 12 0.02006 0.35985 146. BD*( 2) C 7 - C 12 0.43017 -0.15578 148(v),153(v),33(v),119(g) 70(g),110(v) 147. BD*( 1) C 8 - C 9 0.01234 0.37059 148. BD*( 2) C 8 - C 9 0.22231 -0.14134 153(v),146(v),80(g),90(g) 149. BD*( 1) C 8 - H 17 0.01276 0.31219 150. BD*( 1) C 9 - C 10 0.01271 0.36963 151. BD*( 1) C 9 - H 16 0.00941 0.32988 152. BD*( 1) C 10 - C 11 0.01271 0.36963 153. BD*( 2) C 10 - C 11 0.27066 -0.13816 148(v),146(v),101(g),110(g) 154. BD*( 1) C 10 - H 15 0.00936 0.32813 155. BD*( 1) C 11 - C 12 0.01234 0.37059 156. BD*( 1) C 11 - H 14 0.00941 0.32988 157. BD*( 1) C 12 - H 13 0.01276 0.31219 ------------------------------- Total Lewis 62.23857 ( 97.2478%) Valence non-Lewis 1.68424 ( 2.6316%) Rydberg non-Lewis 0.07718 ( 0.1206%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C9H11(1+)\AVANAARTSEN\11-Mar- 2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectiv ity\\C9H11(+1)\\1,1\C\C,1,1.54\C,2,1.54,1,120.\H,3,1.09,2,109.47122063 ,1,180.,0\H,3,1.09,2,109.47122063,1,-60.,0\H,3,1.09,2,109.47122063,1,6 0.,0\C,2,1.54,1,120.,3,180.,0\C,7,1.4245,2,120.,1,0.00000148,0\C,8,1.4 245,7,120.,2,179.9999991,0\C,9,1.4245,8,120.,7,0.00000085,0\C,10,1.424 5,9,120.,8,0.,0\C,7,1.4245,8,120.,9,0.,0\H,12,1.09,7,120.,8,180.,0\H,1 1,1.09,12,120.,7,-179.9999988,0\H,10,1.09,11,120.,12,179.9999988,0\H,9 ,1.09,8,120.,7,-180.,0\H,8,1.09,7,120.,12,180.,0\H,1,1.09,2,109.471220 63,3,179.9999991,0\H,1,1.09,2,109.47122063,3,-60.,0\H,1,1.09,2,109.471 22063,3,60.,0\\Version=ES64L-G16RevB.01\State=1-A1\HF=-349.3008159\RMS D=5.220e-09\Dipole=0.7113884,0.,-0.4107203\Quadrupole=9.4551432,-12.05 24871,2.597344,0.0000002,-5.9390283,0.0000001\PG=C02V [C2(C1C1C1H1),SG V(C6H6),X(H4)]\\@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 0 minutes 43.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 43.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 15:02:09 2019.