Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/467902/Gau-32758.inp" -scrdir="/scratch/webmo-5066/467902/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 32759. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Sep-2015 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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; ------------- C7H13(+1) 3° ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 C 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 9 B10 5 A9 6 D8 0 H 9 B11 5 A10 6 D9 0 H 4 B12 3 A11 2 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 1 A15 6 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.53201 B2 1.53201 B3 1.54678 B4 1.47041 B5 1.54678 B6 1.09668 B7 1.11391 B8 1.46743 B9 1.09404 B10 1.10986 B11 1.09404 B12 1.11391 B13 1.09668 B14 1.09661 B15 1.09343 B16 1.0985 B17 1.09469 B18 1.09661 B19 1.09343 A1 111.09197 A2 111.81949 A3 116.09801 A4 111.81949 A5 113.92274 A6 108.82262 A7 119.9411 A8 113.47706 A9 104.33885 A10 113.47706 A11 108.82262 A12 113.92274 A13 110.30449 A14 111.32069 A15 110.08352 A16 109.53595 A17 110.30449 A18 111.32069 D1 55.22634 D2 -42.17836 D3 -55.22634 D4 172.8853 D5 -71.37799 D6 151.83238 D7 153.91285 D8 -90.94684 D9 24.19346 D10 71.37799 D11 -172.8853 D12 -65.26436 D13 176.48872 D14 66.97519 D15 -176.36843 D16 65.26436 D17 -176.48872 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 1.532014 3 6 0 1.429375 0.000000 2.083334 4 6 0 2.260498 1.179524 1.526109 5 6 0 2.097207 1.465867 0.093121 6 6 0 0.818986 1.179524 -0.574914 7 1 0 0.945566 1.144127 -1.663692 8 1 0 0.259941 2.126215 -0.395939 9 6 0 3.197413 2.076694 -0.661731 10 1 0 3.891795 2.645743 -0.036472 11 1 0 3.772569 1.213404 -1.056345 12 1 0 2.863929 2.645743 -1.534601 13 1 0 1.892332 2.126215 1.983293 14 1 0 3.321884 1.144127 1.799823 15 1 0 1.939283 -0.934107 1.818761 16 1 0 1.434428 0.062384 3.174974 17 1 0 -0.549793 0.873005 1.909227 18 1 0 -0.533543 -0.882997 1.898078 19 1 0 0.430346 -0.934107 -0.380535 20 1 0 -1.016686 0.062384 -0.397559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532014 0.000000 3 C 2.526538 1.532014 0.000000 4 C 2.971554 2.549738 1.546784 0.000000 5 C 2.560413 2.935550 2.560413 1.470412 0.000000 6 C 1.546784 2.549738 2.971554 2.547990 1.470412 7 H 2.229572 3.523586 3.947569 3.450381 2.125132 8 H 2.178331 2.881903 3.469173 2.931334 2.012656 9 C 3.869625 4.398707 3.869625 2.543495 1.467435 10 H 4.706098 4.960461 4.190113 2.693063 2.151616 11 H 4.101279 4.733311 4.101279 2.992754 2.047401 12 H 4.190113 4.960461 4.706098 3.447009 2.151616 13 H 3.469173 2.881903 2.178331 1.113907 2.012656 14 H 3.947569 3.523586 2.229572 1.096682 2.125132 15 H 2.818025 2.171543 1.096613 2.157837 2.960178 16 H 3.484528 2.181924 1.093433 2.156189 3.450632 17 H 2.170151 1.098499 2.170151 2.852800 3.264404 18 H 2.160336 1.094694 2.160336 3.492710 3.961803 19 H 1.096613 2.171543 2.818025 3.384108 2.960178 20 H 1.093433 2.181924 3.484528 3.960863 3.450632 6 7 8 9 10 6 C 0.000000 7 H 1.096682 0.000000 8 H 1.113907 1.744069 0.000000 9 C 2.543495 2.635227 2.949888 0.000000 10 H 3.447009 3.685507 3.686392 1.094044 0.000000 11 H 2.992754 2.892338 3.688891 1.109863 1.762371 12 H 2.693063 2.439597 2.889154 1.094044 1.816838 13 H 2.931334 3.893759 2.885384 2.949887 2.889154 14 H 3.450381 4.200336 3.893759 2.635227 2.439597 15 H 3.384108 4.175406 4.134085 4.098861 4.479903 16 H 3.960863 4.982153 4.288384 4.678233 4.798519 17 H 2.852800 3.882700 2.745905 4.701090 5.162950 18 H 3.492710 4.356972 3.866199 5.406702 5.981481 19 H 2.157837 2.496198 3.065102 4.098861 4.991527 20 H 2.156189 2.573654 2.426763 4.678233 5.558536 11 12 13 14 15 11 H 0.000000 12 H 1.762371 0.000000 13 H 3.688891 3.686392 0.000000 14 H 2.892337 3.685507 1.744069 0.000000 15 H 4.029762 4.991527 3.065102 2.496198 0.000000 16 H 4.969488 5.558536 2.426763 2.573654 1.757039 17 H 5.252933 5.162950 2.745905 3.882700 3.077228 18 H 5.627266 5.981481 3.866199 4.356972 2.474625 19 H 4.029762 4.479903 4.134085 4.175406 2.667170 20 H 4.969489 4.798519 4.288384 4.982153 3.826594 16 17 18 19 20 16 H 0.000000 17 H 2.489248 0.000000 18 H 2.529253 1.756113 0.000000 19 H 3.826594 3.077228 2.474625 0.000000 20 H 4.332546 2.489248 2.529253 1.757039 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092449 -1.191906 1.263269 2 6 0 0.753402 -1.752584 0.000000 3 6 0 0.092449 -1.191906 -1.263269 4 6 0 0.092449 0.354841 -1.273995 5 6 0 -0.237869 1.010537 0.000000 6 6 0 0.092449 0.354841 1.273995 7 1 0 -0.479772 0.793832 2.100168 8 1 0 1.133603 0.713070 1.442692 9 6 0 -0.860217 2.339464 0.000000 10 1 0 -0.658987 2.914975 -0.908419 11 1 0 -1.950583 2.132348 0.000000 12 1 0 -0.658987 2.914975 0.908419 13 1 0 1.133603 0.713070 -1.442692 14 1 0 -0.479772 0.793832 -2.100168 15 1 0 -0.946595 -1.535423 -1.333585 16 1 0 0.600591 -1.541150 -2.166273 17 1 0 1.826596 -1.518162 0.000000 18 1 0 0.675628 -2.844512 0.000000 19 1 0 -0.946595 -1.535423 1.333585 20 1 0 0.600591 -1.541150 2.166273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2483385 2.2280425 1.5894395 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 8 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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 79 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.3686494807 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+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= 131 RedAO= T EigKep= 2.63D-03 NBF= 79 52 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 79 52 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. 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) = -274.300054271 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.49406 -10.39275 -10.39274 -10.39079 -10.35343 Alpha occ. eigenvalues -- -10.35342 -10.33887 -1.05983 -0.96270 -0.94315 Alpha occ. eigenvalues -- -0.88783 -0.81335 -0.77006 -0.71586 -0.67207 Alpha occ. eigenvalues -- -0.64539 -0.64449 -0.61590 -0.61312 -0.58511 Alpha occ. eigenvalues -- -0.58143 -0.57227 -0.55532 -0.52376 -0.49232 Alpha occ. eigenvalues -- -0.49027 -0.48958 Alpha virt. eigenvalues -- -0.30152 -0.09355 -0.06168 -0.04874 -0.04280 Alpha virt. eigenvalues -- -0.02754 -0.02668 -0.01012 -0.00658 0.00463 Alpha virt. eigenvalues -- 0.01148 0.01291 0.02141 0.04003 0.04507 Alpha virt. eigenvalues -- 0.05588 0.08611 0.09797 0.09905 0.12048 Alpha virt. eigenvalues -- 0.15902 0.31746 0.32346 0.33054 0.35764 Alpha virt. eigenvalues -- 0.36220 0.37193 0.40883 0.42131 0.45036 Alpha virt. eigenvalues -- 0.46272 0.48574 0.50714 0.53967 0.55873 Alpha virt. eigenvalues -- 0.55900 0.58211 0.60186 0.63434 0.63450 Alpha virt. eigenvalues -- 0.66653 0.67066 0.67806 0.71954 0.72086 Alpha virt. eigenvalues -- 0.73787 0.74656 0.75086 0.75622 0.78138 Alpha virt. eigenvalues -- 0.79659 0.80459 0.80707 0.84092 0.94086 Alpha virt. eigenvalues -- 0.97118 0.98353 1.17188 1.18292 1.18322 Alpha virt. eigenvalues -- 1.20154 1.31096 1.32758 1.43883 1.49016 Alpha virt. eigenvalues -- 1.50870 1.55426 1.59778 1.63157 1.67032 Alpha virt. eigenvalues -- 1.72919 1.75328 1.75508 1.77167 1.77893 Alpha virt. eigenvalues -- 1.79270 1.82405 1.90198 1.93429 2.00046 Alpha virt. eigenvalues -- 2.01863 2.05113 2.06180 2.08374 2.13739 Alpha virt. eigenvalues -- 2.16752 2.19347 2.19487 2.20814 2.24602 Alpha virt. eigenvalues -- 2.38132 2.42019 2.43008 2.49621 2.52695 Alpha virt. eigenvalues -- 2.66315 2.67705 3.88581 4.00232 4.06319 Alpha virt. eigenvalues -- 4.11034 4.27772 4.33564 4.37619 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.49406 -10.39275 -10.39274 -10.39079 -10.35343 1 1 C 1S -0.00003 -0.00161 0.00166 -0.00001 0.70226 2 2S -0.00012 0.00026 -0.00002 -0.00005 0.03587 3 2PX 0.00007 -0.00002 -0.00005 -0.00002 -0.00007 4 2PY -0.00008 -0.00001 -0.00003 -0.00001 0.00027 5 2PZ 0.00004 -0.00005 0.00004 0.00001 -0.00025 6 3S 0.00016 -0.00388 0.00261 0.00009 -0.01550 7 3PX -0.00020 0.00010 0.00003 0.00004 0.00005 8 3PY 0.00024 -0.00173 0.00148 0.00013 -0.00124 9 3PZ -0.00010 0.00080 0.00025 0.00006 0.00170 10 4XX -0.00005 0.00011 -0.00008 -0.00003 -0.00613 11 4YY 0.00001 0.00030 -0.00024 0.00001 -0.00626 12 4ZZ -0.00001 0.00014 -0.00014 0.00000 -0.00625 13 4XY 0.00003 -0.00003 -0.00001 -0.00001 0.00002 14 4XZ 0.00001 0.00002 0.00001 0.00001 0.00007 15 4YZ -0.00001 0.00008 0.00000 -0.00001 0.00001 16 2 C 1S -0.00001 0.00000 -0.00018 -0.00002 0.00000 17 2S -0.00001 0.00000 -0.00043 -0.00004 0.00000 18 2PX 0.00001 0.00000 0.00000 0.00003 0.00000 19 2PY 0.00000 0.00000 -0.00023 -0.00002 0.00000 20 2PZ 0.00000 0.00017 0.00000 0.00000 -0.00001 21 3S 0.00009 0.00000 0.00121 0.00013 0.00000 22 3PX 0.00010 0.00000 0.00005 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0.00625 43 4XY 0.00003 0.00003 -0.00001 -0.00001 -0.00002 44 4XZ -0.00001 0.00002 -0.00001 -0.00001 0.00007 45 4YZ 0.00001 0.00008 0.00000 0.00001 0.00001 46 4 C 1S 0.00153 0.70223 0.70213 0.00194 0.00184 47 2S -0.00007 0.03615 0.03564 -0.00014 0.00041 48 2PX 0.00012 0.00016 0.00009 0.00003 0.00004 49 2PY -0.00008 0.00023 0.00019 -0.00009 -0.00004 50 2PZ -0.00026 0.00039 0.00024 -0.00002 0.00000 51 3S 0.00319 -0.01705 -0.01437 0.00100 -0.00468 52 3PX -0.00073 -0.00022 -0.00027 0.00002 -0.00022 53 3PY 0.00074 -0.00057 0.00037 0.00023 0.00216 54 3PZ 0.00173 -0.00242 -0.00159 0.00069 -0.00053 55 4XX -0.00009 -0.00622 -0.00637 -0.00011 0.00008 56 4YY -0.00020 -0.00637 -0.00641 -0.00010 0.00033 57 4ZZ -0.00036 -0.00628 -0.00638 0.00003 0.00010 58 4XY 0.00007 0.00002 -0.00006 -0.00004 -0.00002 59 4XZ 0.00009 0.00007 0.00003 -0.00001 0.00002 60 4YZ -0.00015 -0.00001 0.00004 0.00000 0.00007 61 5 C 1S 0.99298 0.00000 -0.00249 -0.00175 0.00000 62 2S 0.04875 0.00000 -0.00040 -0.00020 0.00000 63 2PX 0.00006 0.00000 -0.00002 0.00010 0.00000 64 2PY 0.00006 0.00000 0.00021 -0.00031 0.00000 65 2PZ 0.00000 0.00033 0.00000 0.00000 -0.00014 66 3S -0.01594 0.00000 0.00711 0.00378 0.00000 67 3PX -0.00025 0.00000 0.00136 -0.00159 0.00000 68 3PY 0.00024 0.00000 -0.00336 0.00336 0.00000 69 3PZ 0.00000 -0.00583 0.00000 0.00000 -0.00005 70 4XX -0.00909 0.00000 -0.00018 -0.00016 0.00000 71 4YY -0.00891 0.00000 -0.00024 -0.00040 0.00000 72 4ZZ -0.00886 0.00000 -0.00058 -0.00015 0.00000 73 4XY -0.00018 0.00000 0.00004 0.00016 0.00000 74 4XZ 0.00000 0.00008 0.00000 0.00000 0.00002 75 4YZ 0.00000 -0.00017 0.00000 0.00000 0.00002 76 6 C 1S 0.00153 -0.70223 0.70213 0.00194 -0.00184 77 2S -0.00007 -0.03615 0.03564 -0.00014 -0.00041 78 2PX 0.00012 -0.00016 0.00009 0.00003 -0.00004 79 2PY -0.00008 -0.00023 0.00019 -0.00009 0.00004 80 2PZ 0.00026 0.00039 -0.00024 0.00002 0.00000 81 3S 0.00319 0.01705 -0.01437 0.00100 0.00468 82 3PX -0.00073 0.00022 -0.00027 0.00002 0.00022 83 3PY 0.00074 0.00057 0.00037 0.00023 -0.00216 84 3PZ -0.00173 -0.00242 0.00159 -0.00069 -0.00053 85 4XX -0.00009 0.00622 -0.00637 -0.00011 -0.00008 86 4YY -0.00020 0.00637 -0.00641 -0.00010 -0.00033 87 4ZZ -0.00036 0.00628 -0.00638 0.00003 -0.00010 88 4XY 0.00007 -0.00002 -0.00006 -0.00004 0.00002 89 4XZ -0.00009 0.00007 -0.00003 0.00001 0.00002 90 4YZ 0.00015 -0.00001 -0.00004 0.00000 0.00007 91 7 H 1S -0.00006 -0.00007 0.00000 -0.00009 -0.00010 92 2S -0.00002 -0.00162 0.00167 0.00019 0.00007 93 8 H 1S -0.00014 -0.00025 0.00011 -0.00003 -0.00025 94 2S 0.00074 -0.00247 0.00201 -0.00017 -0.00002 95 9 C 1S 0.00152 0.00000 -0.00288 0.99286 0.00000 96 2S -0.00008 0.00000 -0.00049 0.05048 0.00000 97 2PX -0.00021 0.00000 0.00001 -0.00005 0.00000 98 2PY 0.00025 0.00000 0.00008 -0.00045 0.00000 99 2PZ 0.00000 0.00010 0.00000 0.00000 0.00000 100 3S 0.00317 0.00000 0.00196 -0.01821 0.00000 101 3PX 0.00118 0.00000 0.00019 -0.00016 0.00000 102 3PY -0.00130 0.00000 -0.00075 0.00194 0.00000 103 3PZ 0.00000 0.00073 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-0.00005 123 2S 0.00024 0.00010 -0.00014 0.00004 -0.00137 124 17 H 1S 0.00004 0.00000 -0.00014 0.00001 0.00000 125 2S -0.00014 0.00000 -0.00039 0.00005 0.00000 126 18 H 1S -0.00002 0.00000 0.00001 -0.00001 0.00000 127 2S -0.00007 0.00000 0.00074 0.00004 0.00000 128 19 H 1S -0.00007 0.00024 -0.00009 0.00003 0.00018 129 2S -0.00006 -0.00005 0.00011 -0.00003 0.00231 130 20 H 1S 0.00001 0.00006 -0.00009 -0.00002 0.00005 131 2S 0.00024 -0.00010 -0.00014 0.00004 0.00137 6 7 8 9 10 O O O O O Eigenvalues -- -10.35342 -10.33887 -1.05983 -0.96270 -0.94315 1 1 C 1S 0.70210 -0.00747 -0.04312 0.08940 0.08033 2 2S 0.03527 -0.00058 0.07945 -0.16922 -0.15232 3 2PX 0.00000 -0.00004 0.00170 -0.01426 0.00099 4 2PY 0.00031 0.00000 0.02936 -0.00203 -0.05071 5 2PZ 0.00002 0.00004 -0.01584 0.03603 -0.01267 6 3S -0.01302 0.00464 0.05641 -0.13163 -0.12812 7 3PX -0.00036 0.00079 -0.00025 0.00033 0.00188 8 3PY -0.00081 -0.00113 0.00515 0.00088 -0.01117 9 3PZ 0.00025 -0.00197 -0.00173 0.00880 -0.00429 10 4XX -0.00632 -0.00008 -0.00172 0.00123 0.00170 11 4YY -0.00643 -0.00014 0.00364 0.00213 -0.00528 12 4ZZ -0.00632 -0.00022 -0.00041 -0.00259 0.00392 13 4XY -0.00001 0.00008 -0.00024 0.00037 -0.00039 14 4XZ 0.00007 0.00014 -0.00035 0.00179 -0.00135 15 4YZ -0.00003 -0.00010 -0.00083 -0.00104 0.00083 16 2 C 1S 0.01025 0.99301 -0.03233 0.10268 0.00000 17 2S 0.00022 0.05031 0.05980 -0.19279 0.00000 18 2PX 0.00006 -0.00014 -0.01224 0.02758 0.00000 19 2PY -0.00004 0.00030 0.02035 -0.02989 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05770 21 3S 0.00575 -0.02002 0.04023 -0.15201 0.00000 22 3PX -0.00094 0.00120 -0.00291 0.00164 0.00000 23 3PY 0.00125 -0.00150 0.00243 -0.00896 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01133 25 4XX -0.00030 -0.00887 -0.00048 0.00116 0.00000 26 4YY -0.00029 -0.00882 0.00056 0.00054 0.00000 27 4ZZ -0.00056 -0.00897 0.00098 -0.00134 0.00000 28 4XY 0.00010 0.00009 -0.00140 0.00168 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00494 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00546 31 3 C 1S 0.70210 -0.00747 -0.04312 0.08940 -0.08033 32 2S 0.03527 -0.00058 0.07945 -0.16922 0.15232 33 2PX 0.00000 -0.00004 0.00170 -0.01426 -0.00099 34 2PY 0.00031 0.00000 0.02936 -0.00203 0.05071 35 2PZ -0.00002 -0.00004 0.01584 -0.03603 -0.01267 36 3S -0.01302 0.00464 0.05641 -0.13163 0.12812 37 3PX -0.00036 0.00079 -0.00025 0.00033 -0.00188 38 3PY -0.00081 -0.00113 0.00515 0.00088 0.01117 39 3PZ -0.00025 0.00197 0.00173 -0.00880 -0.00429 40 4XX -0.00632 -0.00008 -0.00172 0.00123 -0.00170 41 4YY -0.00643 -0.00014 0.00364 0.00213 0.00528 42 4ZZ -0.00632 -0.00022 -0.00041 -0.00259 -0.00392 43 4XY -0.00001 0.00008 -0.00024 0.00037 0.00039 44 4XZ -0.00007 -0.00014 0.00035 -0.00179 -0.00135 45 4YZ 0.00003 0.00010 0.00083 0.00104 0.00083 46 4 C 1S -0.00180 0.00002 -0.09339 0.02925 -0.12532 47 2S -0.00017 -0.00033 0.17489 -0.05489 0.24040 48 2PX 0.00006 -0.00011 -0.00730 -0.01720 0.00402 49 2PY 0.00008 0.00014 0.02323 0.06712 -0.00371 50 2PZ -0.00002 -0.00005 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0.19781 -0.11553 -0.01531 0.04091 90 4YZ 0.37655 -0.03519 0.26298 0.38110 0.02860 91 7 H 1S 0.09318 0.20343 0.06926 -0.14701 -0.02297 92 2S 0.12941 -0.12335 0.03242 0.08021 0.03933 93 8 H 1S -0.05268 -0.07445 -0.18755 -0.06946 0.01865 94 2S 0.09804 0.01652 0.06060 0.08217 -0.00876 95 9 C 1S 0.00000 -0.01383 0.04733 0.00000 0.04189 96 2S 0.00000 -0.19730 -0.04180 0.00000 0.04121 97 2PX 0.00000 0.02163 -0.10790 0.00000 -0.09329 98 2PY 0.00000 0.00321 0.23022 0.00000 0.20124 99 2PZ -0.02145 0.00000 0.00000 -0.00339 0.00000 100 3S 0.00000 0.72518 -1.17625 0.00000 -1.03282 101 3PX 0.00000 0.08373 -0.37984 0.00000 -0.26496 102 3PY 0.00000 -0.43712 0.48187 0.00000 0.56993 103 3PZ -0.14652 0.00000 0.00000 -0.25887 0.00000 104 4XX 0.00000 0.12884 0.32634 0.00000 0.15370 105 4YY 0.00000 0.04361 -0.35597 0.00000 -0.35939 106 4ZZ 0.00000 -0.13847 0.15832 0.00000 0.25309 107 4XY 0.00000 -0.18483 0.36538 0.00000 0.32435 108 4XZ 0.00756 0.00000 0.00000 -0.10172 0.00000 109 4YZ 0.58373 0.00000 0.00000 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0.00000 117 2S -0.00158 0.00101 -0.00031 0.00006 -0.00002 118 14 H 1S -0.00002 -0.00022 -0.00007 0.00000 0.00000 119 2S -0.00022 -0.00114 0.00102 -0.00002 -0.00003 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 -0.00004 -0.00001 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 -0.00005 -0.00001 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00002 -0.00002 0.00000 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 -0.00004 -0.00001 0.00000 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S -0.00001 -0.00005 -0.00001 0.00000 0.00000 106 107 108 109 110 106 4ZZ 0.00152 107 4XY 0.00000 0.00075 108 4XZ 0.00000 0.00000 0.00020 109 4YZ 0.00000 0.00000 0.00000 0.00131 110 10 H 1S 0.00321 0.00010 0.00035 0.00285 0.20636 111 2S 0.00243 0.00001 0.00005 0.00050 0.08095 112 11 H 1S -0.00074 0.00097 0.00000 0.00000 -0.00023 113 2S -0.00171 0.00015 0.00000 0.00000 -0.00403 114 12 H 1S 0.00321 0.00010 0.00035 0.00285 -0.00043 115 2S 0.00243 0.00001 0.00005 0.00050 -0.00483 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00002 0.00000 0.00000 -0.00001 -0.00006 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00006 0.00000 0.00000 -0.00003 0.00034 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00000 0.00000 0.00000 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2S 0.08350 112 11 H 1S -0.00377 0.20106 113 2S -0.00828 0.08052 0.08399 114 12 H 1S -0.00483 -0.00023 -0.00403 0.20636 115 2S -0.01048 -0.00377 -0.00828 0.08095 0.08350 116 13 H 1S 0.00001 0.00000 0.00002 0.00000 -0.00002 117 2S 0.00005 0.00003 0.00040 -0.00002 -0.00045 118 14 H 1S 0.00034 0.00000 -0.00006 0.00000 0.00002 119 2S 0.00239 0.00000 0.00009 0.00000 0.00015 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00012 0.00000 -0.00001 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S -0.00001 0.00000 0.00012 0.00000 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.20346 117 2S 0.08671 0.10191 118 14 H 1S -0.00026 -0.00492 0.20899 119 2S -0.00427 -0.01057 0.08733 0.09760 120 15 H 1S 0.00000 0.00039 -0.00001 -0.00054 0.21196 121 2S 0.00028 0.00345 -0.00039 -0.00172 0.09939 122 16 H 1S -0.00002 -0.00109 0.00000 -0.00017 -0.00043 123 2S -0.00089 -0.00444 -0.00011 -0.00036 -0.00562 124 17 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 125 2S 0.00013 0.00262 0.00000 0.00001 0.00037 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 127 2S 0.00000 0.00000 0.00000 -0.00011 -0.00058 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00005 0.00000 -0.00001 0.00031 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 -0.00003 0.00000 0.00001 0.00000 121 122 123 124 125 121 2S 0.12326 122 16 H 1S -0.00649 0.21201 123 2S -0.01575 0.09432 0.10851 124 17 H 1S 0.00039 -0.00001 -0.00059 0.21267 125 2S 0.00408 -0.00056 -0.00263 0.10550 0.13807 126 18 H 1S -0.00059 -0.00001 -0.00031 -0.00041 -0.00650 127 2S -0.00246 -0.00034 -0.00121 -0.00522 -0.01528 128 19 H 1S 0.00031 0.00000 0.00000 0.00000 0.00037 129 2S 0.00331 0.00000 -0.00006 0.00039 0.00408 130 20 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00056 131 2S -0.00006 0.00000 -0.00011 -0.00059 -0.00263 126 127 128 129 130 126 18 H 1S 0.21147 127 2S 0.09409 0.10725 128 19 H 1S -0.00001 -0.00058 0.21196 129 2S -0.00059 -0.00246 0.09939 0.12326 130 20 H 1S -0.00001 -0.00034 -0.00043 -0.00649 0.21201 131 2S -0.00031 -0.00121 -0.00562 -0.01575 0.09432 131 131 2S 0.10851 Gross orbital populations: 1 1 1 C 1S 1.99212 2 2S 0.67880 3 2PX 0.73383 4 2PY 0.64369 5 2PZ 0.72973 6 3S 0.61650 7 3PX 0.34471 8 3PY 0.21564 9 3PZ 0.30072 10 4XX 0.00661 11 4YY -0.00263 12 4ZZ 0.00358 13 4XY 0.00527 14 4XZ 0.00680 15 4YZ 0.00587 16 2 C 1S 1.99210 17 2S 0.67582 18 2PX 0.71079 19 2PY 0.72878 20 2PZ 0.67568 21 3S 0.61682 22 3PX 0.29355 23 3PY 0.34883 24 3PZ 0.22195 25 4XX 0.00604 26 4YY 0.00875 27 4ZZ -0.00504 28 4XY 0.00296 29 4XZ 0.00693 30 4YZ 0.00575 31 3 C 1S 1.99212 32 2S 0.67880 33 2PX 0.73383 34 2PY 0.64369 35 2PZ 0.72973 36 3S 0.61650 37 3PX 0.34471 38 3PY 0.21564 39 3PZ 0.30072 40 4XX 0.00661 41 4YY -0.00263 42 4ZZ 0.00358 43 4XY 0.00527 44 4XZ 0.00680 45 4YZ 0.00587 46 4 C 1S 1.99217 47 2S 0.68286 48 2PX 0.70506 49 2PY 0.72860 50 2PZ 0.70051 51 3S 0.63116 52 3PX 0.36644 53 3PY 0.29609 54 3PZ 0.25373 55 4XX 0.00386 56 4YY -0.00261 57 4ZZ 0.00047 58 4XY 0.00875 59 4XZ 0.00413 60 4YZ 0.01143 61 5 C 1S 1.99241 62 2S 0.77344 63 2PX 0.32914 64 2PY 0.73117 65 2PZ 0.81681 66 3S 0.54397 67 3PX 0.18888 68 3PY 0.16455 69 3PZ 0.14765 70 4XX -0.01924 71 4YY -0.00303 72 4ZZ -0.00014 73 4XY 0.00515 74 4XZ 0.00842 75 4YZ 0.01317 76 6 C 1S 1.99217 77 2S 0.68286 78 2PX 0.70506 79 2PY 0.72860 80 2PZ 0.70051 81 3S 0.63116 82 3PX 0.36644 83 3PY 0.29609 84 3PZ 0.25373 85 4XX 0.00386 86 4YY -0.00261 87 4ZZ 0.00047 88 4XY 0.00875 89 4XZ 0.00413 90 4YZ 0.01143 91 7 H 1S 0.51663 92 2S 0.25466 93 8 H 1S 0.49780 94 2S 0.24837 95 9 C 1S 1.99186 96 2S 0.67975 97 2PX 0.70454 98 2PY 0.70210 99 2PZ 0.76199 100 3S 0.67862 101 3PX 0.35191 102 3PY 0.25032 103 3PZ 0.40204 104 4XX 0.00239 105 4YY -0.00125 106 4ZZ 0.00881 107 4XY 0.00569 108 4XZ 0.00143 109 4YZ 0.01041 110 10 H 1S 0.51242 111 2S 0.24543 112 11 H 1S 0.49448 113 2S 0.24053 114 12 H 1S 0.51242 115 2S 0.24543 116 13 H 1S 0.49780 117 2S 0.24837 118 14 H 1S 0.51663 119 2S 0.25466 120 15 H 1S 0.52496 121 2S 0.28741 122 16 H 1S 0.52420 123 2S 0.27413 124 17 H 1S 0.52661 125 2S 0.30678 126 18 H 1S 0.52297 127 2S 0.27619 128 19 H 1S 0.52496 129 2S 0.28741 130 20 H 1S 0.52420 131 2S 0.27413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.030692 0.368510 -0.043486 -0.015377 -0.030255 0.331417 2 C 0.368510 5.015238 0.368510 -0.044147 -0.016213 -0.044147 3 C -0.043486 0.368510 5.030692 0.331417 -0.030255 -0.015377 4 C -0.015377 -0.044147 0.331417 5.192047 0.384292 -0.059511 5 C -0.030255 -0.016213 -0.030255 0.384292 4.814520 0.384292 6 C 0.331417 -0.044147 -0.015377 -0.059511 0.384292 5.192047 7 H -0.026466 0.003324 -0.000131 0.003929 -0.038099 0.372039 8 H -0.027136 -0.000919 -0.000018 -0.001600 -0.020450 0.338955 9 C 0.003562 0.000150 0.003562 -0.053799 0.378216 -0.053799 10 H -0.000082 0.000005 0.000187 -0.002368 -0.030664 0.003520 11 H -0.000295 0.000009 -0.000295 -0.001271 -0.010417 -0.001271 12 H 0.000187 0.000005 -0.000082 0.003520 -0.030664 -0.002368 13 H -0.000018 -0.000919 -0.027136 0.338955 -0.020450 -0.001600 14 H -0.000131 0.003324 -0.026466 0.372039 -0.038099 0.003929 15 H -0.003863 -0.034643 0.382425 -0.038719 -0.005419 0.000290 16 H 0.004191 -0.027671 0.378236 -0.028845 0.004258 0.000316 17 H -0.042930 0.383558 -0.042930 -0.002703 -0.001403 -0.002703 18 H -0.027953 0.378046 -0.027953 0.004197 0.000349 0.004197 19 H 0.382425 -0.034643 -0.003863 0.000290 -0.005419 -0.038719 20 H 0.378236 -0.027671 0.004191 0.000316 0.004258 -0.028845 7 8 9 10 11 12 1 C -0.026466 -0.027136 0.003562 -0.000082 -0.000295 0.000187 2 C 0.003324 -0.000919 0.000150 0.000005 0.000009 0.000005 3 C -0.000131 -0.000018 0.003562 0.000187 -0.000295 -0.000082 4 C 0.003929 -0.001600 -0.053799 -0.002368 -0.001271 0.003520 5 C -0.038099 -0.020450 0.378216 -0.030664 -0.010417 -0.030664 6 C 0.372039 0.338955 -0.053799 0.003520 -0.001271 -0.002368 7 H 0.481238 -0.020011 -0.004273 0.000171 0.000035 0.003071 8 H -0.020011 0.478783 -0.001117 -0.000491 0.000450 -0.000003 9 C -0.004273 -0.001117 5.210921 0.369631 0.333858 0.369631 10 H 0.000171 -0.000491 0.369631 0.451757 -0.016309 -0.020569 11 H 0.000035 0.000450 0.333858 -0.016309 0.446074 -0.016309 12 H 0.003071 -0.000003 0.369631 -0.020569 -0.016309 0.451757 13 H -0.000026 -0.001003 -0.001117 -0.000003 0.000450 -0.000491 14 H -0.000122 -0.000026 -0.004273 0.003071 0.000035 0.000171 15 H -0.000006 0.000047 -0.000149 -0.000005 0.000130 -0.000005 16 H 0.000010 -0.000032 -0.000105 -0.000002 0.000001 0.000002 17 H 0.000013 0.003055 -0.000063 -0.000001 0.000003 -0.000001 18 H -0.000110 0.000006 0.000005 0.000000 -0.000001 0.000000 19 H -0.002658 0.004121 -0.000149 -0.000005 0.000130 -0.000005 20 H -0.000640 -0.006436 -0.000105 0.000002 0.000001 -0.000002 13 14 15 16 17 18 1 C -0.000018 -0.000131 -0.003863 0.004191 -0.042930 -0.027953 2 C -0.000919 0.003324 -0.034643 -0.027671 0.383558 0.378046 3 C -0.027136 -0.026466 0.382425 0.378236 -0.042930 -0.027953 4 C 0.338955 0.372039 -0.038719 -0.028845 -0.002703 0.004197 5 C -0.020450 -0.038099 -0.005419 0.004258 -0.001403 0.000349 6 C -0.001600 0.003929 0.000290 0.000316 -0.002703 0.004197 7 H -0.000026 -0.000122 -0.000006 0.000010 0.000013 -0.000110 8 H -0.001003 -0.000026 0.000047 -0.000032 0.003055 0.000006 9 C -0.001117 -0.004273 -0.000149 -0.000105 -0.000063 0.000005 10 H -0.000003 0.003071 -0.000005 -0.000002 -0.000001 0.000000 11 H 0.000450 0.000035 0.000130 0.000001 0.000003 -0.000001 12 H -0.000491 0.000171 -0.000005 0.000002 -0.000001 0.000000 13 H 0.478783 -0.020011 0.004121 -0.006436 0.003055 0.000006 14 H -0.020011 0.481238 -0.002658 -0.000640 0.000013 -0.000110 15 H 0.004121 -0.002658 0.534011 -0.028279 0.004845 -0.003640 16 H -0.006436 -0.000640 -0.028279 0.509150 -0.003796 -0.001862 17 H 0.003055 0.000013 0.004845 -0.003796 0.561747 -0.027414 18 H 0.000006 -0.000110 -0.003640 -0.001862 -0.027414 0.506899 19 H 0.000047 -0.000006 0.003942 -0.000056 0.004845 -0.003640 20 H -0.000032 0.000010 -0.000056 -0.000116 -0.003796 -0.001862 19 20 1 C 0.382425 0.378236 2 C -0.034643 -0.027671 3 C -0.003863 0.004191 4 C 0.000290 0.000316 5 C -0.005419 0.004258 6 C -0.038719 -0.028845 7 H -0.002658 -0.000640 8 H 0.004121 -0.006436 9 C -0.000149 -0.000105 10 H -0.000005 0.000002 11 H 0.000130 0.000001 12 H -0.000005 -0.000002 13 H 0.000047 -0.000032 14 H -0.000006 0.000010 15 H 0.003942 -0.000056 16 H -0.000056 -0.000116 17 H 0.004845 -0.003796 18 H -0.003640 -0.001862 19 H 0.534011 -0.028279 20 H -0.028279 0.509150 Mulliken charges: 1 1 C -0.281227 2 C -0.289704 3 C -0.281227 4 C -0.382663 5 C 0.307624 6 C -0.382663 7 H 0.228712 8 H 0.253826 9 C -0.550585 10 H 0.242157 11 H 0.264993 12 H 0.242157 13 H 0.253826 14 H 0.228712 15 H 0.187631 16 H 0.201678 17 H 0.166604 18 H 0.200840 19 H 0.187631 20 H 0.201678 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108082 2 C 0.077740 3 C 0.108082 4 C 0.099875 5 C 0.307624 6 C 0.099875 9 C 0.198723 Electronic spatial extent (au): = 819.2128 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5945 Y= 3.1190 Z= 0.0000 Tot= 3.1751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8449 YY= -29.1270 ZZ= -34.6897 XY= -3.6283 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9577 YY= 4.7602 ZZ= -0.8025 XY= -3.6283 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1354 YYY= 16.0334 ZZZ= 0.0000 XYY= -6.8456 XXY= 5.6522 XXZ= 0.0000 XZZ= 1.5739 YZZ= 2.6969 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.9731 YYYY= -508.6031 ZZZZ= -313.0811 XXXY= 69.4214 XXXZ= 0.0000 YYYX= 53.3573 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -108.8647 XXZZ= -75.2143 YYZZ= -138.8919 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 21.7980 N-N= 3.163686494807D+02 E-N=-1.255395630320D+03 KE= 2.715147500505D+02 Symmetry A' KE= 1.881975370879D+02 Symmetry A" KE= 8.331721296258D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.494064 15.887120 2 O -10.392751 15.884036 3 O -10.392742 15.882433 4 O -10.390788 15.879631 5 O -10.353428 15.886116 6 O -10.353420 15.883911 7 O -10.338874 15.884832 8 O -1.059832 1.405536 9 O -0.962695 1.367317 10 O -0.943150 1.410587 11 O -0.887835 1.452705 12 O -0.813354 1.377651 13 O -0.770063 1.387241 14 O -0.715860 1.142813 15 O -0.672068 1.060119 16 O -0.645388 1.073576 17 O -0.644486 1.079037 18 O -0.615903 1.025530 19 O -0.613122 1.054673 20 O -0.585111 1.078804 21 O -0.581433 1.204343 22 O -0.572273 1.210689 23 O -0.555319 1.279288 24 O -0.523765 1.145112 25 O -0.492325 1.206153 26 O -0.490267 1.264899 27 O -0.489577 1.343224 28 V -0.301523 1.361673 29 V -0.093552 0.911475 30 V -0.061678 0.893331 31 V -0.048742 1.040465 32 V -0.042801 0.977154 33 V -0.027536 0.963834 34 V -0.026678 1.019731 35 V -0.010124 1.092518 36 V -0.006575 1.185342 37 V 0.004631 1.084513 38 V 0.011483 1.511275 39 V 0.012910 1.492372 40 V 0.021405 1.160027 41 V 0.040025 1.107214 42 V 0.045069 1.124728 43 V 0.055878 1.238941 44 V 0.086105 1.810822 45 V 0.097972 1.474423 46 V 0.099047 1.520396 47 V 0.120482 1.486644 48 V 0.159016 1.595371 49 V 0.317456 1.764302 50 V 0.323464 1.864700 51 V 0.330544 1.881022 52 V 0.357637 2.126420 53 V 0.362198 1.822669 54 V 0.371932 1.693248 55 V 0.408828 1.787881 56 V 0.421310 1.886375 57 V 0.450358 2.298308 58 V 0.462720 2.488887 59 V 0.485738 2.708960 60 V 0.507141 2.387809 61 V 0.539672 2.115392 62 V 0.558734 2.291193 63 V 0.559002 2.643070 64 V 0.582112 2.376878 65 V 0.601855 2.416497 66 V 0.634339 2.402889 67 V 0.634502 2.449633 68 V 0.666531 2.462755 69 V 0.670660 2.435773 70 V 0.678063 2.586738 71 V 0.719543 2.505911 72 V 0.720860 2.586075 73 V 0.737871 2.377037 74 V 0.746563 2.530543 75 V 0.750857 2.357233 76 V 0.756216 2.480330 77 V 0.781377 2.575605 78 V 0.796585 2.436191 79 V 0.804586 2.676145 80 V 0.807074 2.652927 81 V 0.840920 2.218466 82 V 0.940856 2.058781 83 V 0.971183 2.308167 84 V 0.983526 2.327838 85 V 1.171880 2.438252 86 V 1.182925 2.425074 87 V 1.183218 2.588748 88 V 1.201535 2.612762 89 V 1.310961 2.512286 90 V 1.327583 2.632384 91 V 1.438833 2.591472 92 V 1.490164 2.885832 93 V 1.508704 2.867361 94 V 1.554256 3.029969 95 V 1.597783 3.093413 96 V 1.631566 3.159340 97 V 1.670322 3.289766 98 V 1.729192 3.283907 99 V 1.753282 3.218364 100 V 1.755081 3.141776 101 V 1.771671 3.258870 102 V 1.778930 3.313417 103 V 1.792703 3.322922 104 V 1.824054 3.295145 105 V 1.901981 3.485680 106 V 1.934294 3.490218 107 V 2.000464 3.529837 108 V 2.018626 3.579122 109 V 2.051128 3.574090 110 V 2.061800 3.593543 111 V 2.083742 3.669168 112 V 2.137393 3.688151 113 V 2.167523 3.724597 114 V 2.193467 3.748433 115 V 2.194875 3.787696 116 V 2.208137 3.768720 117 V 2.246024 3.798418 118 V 2.381316 4.296443 119 V 2.420190 4.165018 120 V 2.430077 4.149925 121 V 2.496207 4.256245 122 V 2.526955 4.321730 123 V 2.663150 4.516568 124 V 2.677048 4.532624 125 V 3.885814 10.220718 126 V 4.002316 10.275676 127 V 4.063187 10.382362 128 V 4.110337 10.302895 129 V 4.277719 10.322498 130 V 4.335645 10.621969 131 V 4.376191 10.320924 Total kinetic energy from orbitals= 2.715147500505D+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: C7H13(+1) 3° Storage needed: 52834 in NPA, 69452 in NBO ( 33552232 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99933 -10.21951 2 C 1 S Val( 2S) 1.04237 -0.40205 3 C 1 S Ryd( 3S) 0.00059 1.26548 4 C 1 S Ryd( 4S) 0.00002 4.11334 5 C 1 px Val( 2p) 1.23949 -0.24694 6 C 1 px Ryd( 3p) 0.00339 0.63646 7 C 1 py Val( 2p) 0.99270 -0.22878 8 C 1 py Ryd( 3p) 0.00203 0.47882 9 C 1 pz Val( 2p) 1.17391 -0.24196 10 C 1 pz Ryd( 3p) 0.00346 0.57192 11 C 1 dxy Ryd( 3d) 0.00039 1.81379 12 C 1 dxz Ryd( 3d) 0.00066 1.95347 13 C 1 dyz Ryd( 3d) 0.00042 1.86538 14 C 1 dx2y2 Ryd( 3d) 0.00102 2.05086 15 C 1 dz2 Ryd( 3d) 0.00095 2.00490 16 C 2 S Cor( 1S) 1.99932 -10.20323 17 C 2 S Val( 2S) 1.03792 -0.38997 18 C 2 S Ryd( 3S) 0.00060 1.26930 19 C 2 S Ryd( 4S) 0.00002 4.12193 20 C 2 px Val( 2p) 1.18541 -0.22997 21 C 2 px Ryd( 3p) 0.00218 0.56345 22 C 2 py Val( 2p) 1.23394 -0.23773 23 C 2 py Ryd( 3p) 0.00446 0.68645 24 C 2 pz Val( 2p) 1.00971 -0.21806 25 C 2 pz Ryd( 3p) 0.00203 0.47846 26 C 2 dxy Ryd( 3d) 0.00034 1.80369 27 C 2 dxz Ryd( 3d) 0.00053 1.95561 28 C 2 dyz Ryd( 3d) 0.00046 1.89213 29 C 2 dx2y2 Ryd( 3d) 0.00123 2.06692 30 C 2 dz2 Ryd( 3d) 0.00090 2.03523 31 C 3 S Cor( 1S) 1.99933 -10.21951 32 C 3 S Val( 2S) 1.04237 -0.40205 33 C 3 S Ryd( 3S) 0.00059 1.26548 34 C 3 S Ryd( 4S) 0.00002 4.11334 35 C 3 px Val( 2p) 1.23949 -0.24694 36 C 3 px Ryd( 3p) 0.00339 0.63646 37 C 3 py Val( 2p) 0.99270 -0.22878 38 C 3 py Ryd( 3p) 0.00203 0.47882 39 C 3 pz Val( 2p) 1.17391 -0.24196 40 C 3 pz Ryd( 3p) 0.00346 0.57192 41 C 3 dxy Ryd( 3d) 0.00039 1.81379 42 C 3 dxz Ryd( 3d) 0.00066 1.95347 43 C 3 dyz Ryd( 3d) 0.00042 1.86538 44 C 3 dx2y2 Ryd( 3d) 0.00102 2.05086 45 C 3 dz2 Ryd( 3d) 0.00095 2.00490 46 C 4 S Cor( 1S) 1.99910 -10.24967 47 C 4 S Val( 2S) 1.04705 -0.44770 48 C 4 S Ryd( 3S) 0.00100 1.24589 49 C 4 S Ryd( 4S) 0.00003 4.10694 50 C 4 px Val( 2p) 1.23003 -0.30613 51 C 4 px Ryd( 3p) 0.00266 0.59823 52 C 4 py Val( 2p) 1.12484 -0.28323 53 C 4 py Ryd( 3p) 0.00317 0.50673 54 C 4 pz Val( 2p) 1.13812 -0.28732 55 C 4 pz Ryd( 3p) 0.00324 0.49558 56 C 4 dxy Ryd( 3d) 0.00104 1.81638 57 C 4 dxz Ryd( 3d) 0.00034 1.83334 58 C 4 dyz Ryd( 3d) 0.00101 1.93000 59 C 4 dx2y2 Ryd( 3d) 0.00053 2.00980 60 C 4 dz2 Ryd( 3d) 0.00069 2.02335 61 C 5 S Cor( 1S) 1.99915 -10.34699 62 C 5 S Val( 2S) 0.95990 -0.44907 63 C 5 S Ryd( 3S) 0.00073 0.85569 64 C 5 S Ryd( 4S) 0.00002 3.92343 65 C 5 px Val( 2p) 0.51320 -0.32021 66 C 5 px Ryd( 3p) 0.00084 0.49090 67 C 5 py Val( 2p) 0.97674 -0.29861 68 C 5 py Ryd( 3p) 0.00320 0.71554 69 C 5 pz Val( 2p) 1.06444 -0.28054 70 C 5 pz Ryd( 3p) 0.00273 0.66359 71 C 5 dxy Ryd( 3d) 0.00044 1.87714 72 C 5 dxz Ryd( 3d) 0.00082 1.77177 73 C 5 dyz Ryd( 3d) 0.00098 2.03369 74 C 5 dx2y2 Ryd( 3d) 0.00083 1.80969 75 C 5 dz2 Ryd( 3d) 0.00088 2.09105 76 C 6 S Cor( 1S) 1.99910 -10.24967 77 C 6 S Val( 2S) 1.04705 -0.44770 78 C 6 S Ryd( 3S) 0.00100 1.24589 79 C 6 S Ryd( 4S) 0.00003 4.10694 80 C 6 px Val( 2p) 1.23003 -0.30613 81 C 6 px Ryd( 3p) 0.00266 0.59823 82 C 6 py Val( 2p) 1.12484 -0.28323 83 C 6 py Ryd( 3p) 0.00317 0.50673 84 C 6 pz Val( 2p) 1.13812 -0.28732 85 C 6 pz Ryd( 3p) 0.00324 0.49558 86 C 6 dxy Ryd( 3d) 0.00104 1.81638 87 C 6 dxz Ryd( 3d) 0.00034 1.83334 88 C 6 dyz Ryd( 3d) 0.00101 1.93000 89 C 6 dx2y2 Ryd( 3d) 0.00053 2.00980 90 C 6 dz2 Ryd( 3d) 0.00069 2.02335 91 H 7 S Val( 1S) 0.70142 -0.07393 92 H 7 S Ryd( 2S) 0.00097 0.47514 93 H 8 S Val( 1S) 0.66301 -0.11305 94 H 8 S Ryd( 2S) 0.00121 0.49865 95 C 9 S Cor( 1S) 1.99921 -10.25250 96 C 9 S Val( 2S) 1.11606 -0.47760 97 C 9 S Ryd( 3S) 0.00057 1.08653 98 C 9 S Ryd( 4S) 0.00001 4.01913 99 C 9 px Val( 2p) 1.20494 -0.30929 100 C 9 px Ryd( 3p) 0.00066 0.40002 101 C 9 py Val( 2p) 1.12396 -0.29045 102 C 9 py Ryd( 3p) 0.00184 0.37848 103 C 9 pz Val( 2p) 1.30549 -0.30160 104 C 9 pz Ryd( 3p) 0.00460 0.50569 105 C 9 dxy Ryd( 3d) 0.00059 1.82205 106 C 9 dxz Ryd( 3d) 0.00017 1.69461 107 C 9 dyz Ryd( 3d) 0.00084 2.01982 108 C 9 dx2y2 Ryd( 3d) 0.00049 1.90883 109 C 9 dz2 Ryd( 3d) 0.00100 1.93276 110 H 10 S Val( 1S) 0.70404 -0.08257 111 H 10 S Ryd( 2S) 0.00061 0.47750 112 H 11 S Val( 1S) 0.66548 -0.11431 113 H 11 S Ryd( 2S) 0.00051 0.47871 114 H 12 S Val( 1S) 0.70404 -0.08257 115 H 12 S Ryd( 2S) 0.00061 0.47750 116 H 13 S Val( 1S) 0.66301 -0.11305 117 H 13 S Ryd( 2S) 0.00121 0.49865 118 H 14 S Val( 1S) 0.70142 -0.07393 119 H 14 S Ryd( 2S) 0.00097 0.47514 120 H 15 S Val( 1S) 0.74044 -0.05362 121 H 15 S Ryd( 2S) 0.00137 0.50723 122 H 16 S Val( 1S) 0.72028 -0.03497 123 H 16 S Ryd( 2S) 0.00088 0.49576 124 H 17 S Val( 1S) 0.75379 -0.05378 125 H 17 S Ryd( 2S) 0.00141 0.51837 126 H 18 S Val( 1S) 0.71791 -0.02507 127 H 18 S Ryd( 2S) 0.00087 0.50932 128 H 19 S Val( 1S) 0.74044 -0.05362 129 H 19 S Ryd( 2S) 0.00137 0.50723 130 H 20 S Val( 1S) 0.72028 -0.03497 131 H 20 S Ryd( 2S) 0.00088 0.49576 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.46073 1.99933 4.44848 0.01292 6.46073 C 2 -0.47904 1.99932 4.46698 0.01274 6.47904 C 3 -0.46073 1.99933 4.44848 0.01292 6.46073 C 4 -0.55285 1.99910 4.54004 0.01371 6.55285 C 5 0.47511 1.99915 3.51427 0.01147 5.52489 C 6 -0.55285 1.99910 4.54004 0.01371 6.55285 H 7 0.29761 0.00000 0.70142 0.00097 0.70239 H 8 0.33577 0.00000 0.66301 0.00121 0.66423 C 9 -0.76044 1.99921 4.75045 0.01078 6.76044 H 10 0.29534 0.00000 0.70404 0.00061 0.70466 H 11 0.33401 0.00000 0.66548 0.00051 0.66599 H 12 0.29534 0.00000 0.70404 0.00061 0.70466 H 13 0.33577 0.00000 0.66301 0.00121 0.66423 H 14 0.29761 0.00000 0.70142 0.00097 0.70239 H 15 0.25819 0.00000 0.74044 0.00137 0.74181 H 16 0.27884 0.00000 0.72028 0.00088 0.72116 H 17 0.24480 0.00000 0.75379 0.00141 0.75520 H 18 0.28122 0.00000 0.71791 0.00087 0.71878 H 19 0.25819 0.00000 0.74044 0.00137 0.74181 H 20 0.27884 0.00000 0.72028 0.00088 0.72116 ======================================================================= * Total * 1.00000 13.99454 39.90431 0.10115 54.00000 Natural Population -------------------------------------------------------- Core 13.99454 ( 99.9610% of 14) Valence 39.90431 ( 99.7608% of 40) Natural Minimal Basis 53.89885 ( 99.8127% of 54) Natural Rydberg Basis 0.10115 ( 0.1873% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 2 [core]2S( 1.04)2p( 3.43)3p( 0.01) C 3 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 4 [core]2S( 1.05)2p( 3.49)3p( 0.01) C 5 [core]2S( 0.96)2p( 2.55)3p( 0.01) C 6 [core]2S( 1.05)2p( 3.49)3p( 0.01) H 7 1S( 0.70) H 8 1S( 0.66) C 9 [core]2S( 1.12)2p( 3.63)3p( 0.01) H 10 1S( 0.70) H 11 1S( 0.67) H 12 1S( 0.70) H 13 1S( 0.66) H 14 1S( 0.70) H 15 1S( 0.74) H 16 1S( 0.72) H 17 1S( 0.75) H 18 1S( 0.72) H 19 1S( 0.74) H 20 1S( 0.72) 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 51.29866 2.70134 7 17 0 3 3 4 0.82 2(2) 1.90 51.29866 2.70134 7 17 0 3 3 4 0.82 3(1) 1.80 53.26089 0.73911 7 20 0 0 0 1 0.15 4(2) 1.80 53.26089 0.73911 7 20 0 0 0 1 0.15 5(1) 1.70 53.26089 0.73911 7 20 0 0 0 1 0.15 6(2) 1.70 53.26089 0.73911 7 20 0 0 0 1 0.15 7(1) 1.60 53.26089 0.73911 7 20 0 0 0 1 0.15 8(2) 1.60 53.26089 0.73911 7 20 0 0 0 1 0.15 9(1) 1.50 53.26089 0.73911 7 20 0 0 0 1 0.15 10(2) 1.50 53.26089 0.73911 7 20 0 0 0 1 0.15 11(1) 1.80 53.26089 0.73911 7 20 0 0 0 1 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99454 ( 99.961% of 14) Valence Lewis 39.26636 ( 98.166% of 40) ================== ============================ Total Lewis 53.26089 ( 98.631% of 54) ----------------------------------------------------- Valence non-Lewis 0.67378 ( 1.248% of 54) Rydberg non-Lewis 0.06533 ( 0.121% of 54) ================== ============================ Total non-Lewis 0.73911 ( 1.369% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98480) BD ( 1) C 1 - C 2 ( 50.77%) 0.7125* C 1 s( 27.64%)p 2.62( 72.32%)d 0.00( 0.04%) 0.0002 0.5257 -0.0058 0.0016 0.3709 0.0089 -0.3067 -0.0247 -0.7006 0.0086 -0.0038 -0.0128 0.0075 0.0018 0.0122 ( 49.23%) 0.7017* C 2 s( 26.27%)p 2.80( 73.68%)d 0.00( 0.05%) 0.0002 0.5125 -0.0071 0.0016 -0.3668 0.0018 0.3198 -0.0187 0.7066 0.0214 -0.0073 -0.0132 0.0123 -0.0002 0.0087 2. (1.96721) BD ( 1) C 1 - C 6 ( 46.47%) 0.6817* C 1 s( 24.31%)p 3.11( 75.63%)d 0.00( 0.05%) -0.0003 -0.4930 0.0090 -0.0015 -0.0052 -0.0015 -0.8692 -0.0130 0.0082 -0.0248 -0.0002 -0.0005 0.0019 0.0200 0.0114 ( 53.53%) 0.7317* C 6 s( 28.95%)p 2.45( 71.02%)d 0.00( 0.03%) 0.0000 -0.5380 0.0069 -0.0015 0.0144 0.0104 0.8419 -0.0041 0.0162 -0.0279 0.0012 -0.0032 -0.0054 0.0128 0.0084 3. (1.97830) BD ( 1) C 1 - H 19 ( 62.96%) 0.7935* C 1 s( 23.46%)p 3.26( 76.47%)d 0.00( 0.07%) 0.0001 -0.4843 -0.0089 0.0013 0.8305 -0.0106 0.2694 0.0136 -0.0423 -0.0187 -0.0105 0.0015 0.0004 -0.0195 0.0132 ( 37.04%) 0.6086* H 19 s(100.00%) -1.0000 -0.0024 4. (1.97911) BD ( 1) C 1 - H 20 ( 63.88%) 0.7992* C 1 s( 24.53%)p 3.07( 75.41%)d 0.00( 0.06%) -0.0001 0.4952 0.0023 -0.0011 0.4140 -0.0186 -0.2760 -0.0076 0.7114 -0.0080 -0.0051 0.0172 -0.0095 0.0034 0.0137 ( 36.12%) 0.6010* H 20 s(100.00%) 1.0000 0.0013 5. (1.98480) BD ( 1) C 2 - C 3 ( 49.23%) 0.7017* C 2 s( 26.27%)p 2.80( 73.68%)d 0.00( 0.05%) 0.0002 0.5125 -0.0071 0.0016 -0.3668 0.0018 0.3198 -0.0187 -0.7066 -0.0214 -0.0073 0.0132 -0.0123 -0.0002 0.0087 ( 50.77%) 0.7125* C 3 s( 27.64%)p 2.62( 72.32%)d 0.00( 0.04%) 0.0002 0.5257 -0.0058 0.0016 0.3709 0.0089 -0.3067 -0.0247 0.7006 -0.0086 -0.0038 0.0128 -0.0075 0.0018 0.0122 6. (1.98127) BD ( 1) C 2 - H 17 ( 62.38%) 0.7898* C 2 s( 23.23%)p 3.30( 76.71%)d 0.00( 0.07%) -0.0001 0.4818 0.0098 -0.0014 0.8514 0.0016 0.2036 -0.0277 0.0000 0.0000 0.0117 0.0000 0.0000 0.0190 -0.0131 ( 37.62%) 0.6134* H 17 s(100.00%) 1.0000 0.0025 7. (1.97352) BD ( 1) C 2 - H 18 ( 63.92%) 0.7995* C 2 s( 24.17%)p 3.13( 75.77%)d 0.00( 0.06%) 0.0001 -0.4916 -0.0017 0.0012 0.0703 -0.0172 0.8673 -0.0135 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0206 0.0124 ( 36.08%) 0.6007* H 18 s(100.00%) -1.0000 -0.0014 8. (1.96721) BD ( 1) C 3 - C 4 ( 46.47%) 0.6817* C 3 s( 24.31%)p 3.11( 75.63%)d 0.00( 0.05%) -0.0003 -0.4930 0.0090 -0.0015 -0.0052 -0.0015 -0.8692 -0.0130 -0.0082 0.0248 -0.0002 0.0005 -0.0019 0.0200 0.0114 ( 53.53%) 0.7317* C 4 s( 28.95%)p 2.45( 71.02%)d 0.00( 0.03%) 0.0000 -0.5380 0.0069 -0.0015 0.0144 0.0104 0.8419 -0.0041 -0.0162 0.0279 0.0012 0.0032 0.0054 0.0128 0.0084 9. (1.97830) BD ( 1) C 3 - H 15 ( 62.96%) 0.7935* C 3 s( 23.46%)p 3.26( 76.47%)d 0.00( 0.07%) 0.0001 -0.4843 -0.0089 0.0013 0.8305 -0.0106 0.2694 0.0136 0.0423 0.0187 -0.0105 -0.0015 -0.0004 -0.0195 0.0132 ( 37.04%) 0.6086* H 15 s(100.00%) -1.0000 -0.0024 10. (1.97911) BD ( 1) C 3 - H 16 ( 63.88%) 0.7992* C 3 s( 24.53%)p 3.07( 75.41%)d 0.00( 0.06%) 0.0001 -0.4952 -0.0023 0.0011 -0.4140 0.0186 0.2760 0.0076 0.7114 -0.0080 0.0051 0.0172 -0.0095 -0.0034 -0.0137 ( 36.12%) 0.6010* H 16 s(100.00%) -1.0000 -0.0013 11. (1.98325) BD ( 1) C 4 - C 5 ( 48.73%) 0.6981* C 4 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.06%) 0.0002 0.5167 -0.0151 0.0012 -0.2372 -0.0148 0.3484 0.0149 0.7443 0.0110 -0.0030 -0.0072 0.0177 -0.0021 0.0150 ( 51.27%) 0.7160* C 5 s( 33.29%)p 2.00( 66.67%)d 0.00( 0.04%) -0.0001 0.5770 0.0014 -0.0001 0.1501 -0.0034 -0.3797 0.0138 -0.7069 -0.0025 -0.0037 -0.0064 0.0142 -0.0022 0.0128 12. (1.88074) BD ( 1) C 4 - H 13 ( 65.16%) 0.8072* C 4 s( 19.44%)p 4.14( 80.48%)d 0.00( 0.08%) -0.0004 0.4407 0.0148 -0.0012 0.8415 -0.0071 0.2648 -0.0025 -0.1607 -0.0252 0.0196 0.0030 0.0014 0.0150 -0.0129 ( 34.84%) 0.5902* H 13 s(100.00%) 1.0000 0.0025 13. (1.96665) BD ( 1) C 4 - H 14 ( 64.71%) 0.8044* C 4 s( 24.88%)p 3.02( 75.06%)d 0.00( 0.06%) 0.0002 -0.4988 -0.0039 0.0012 0.4833 -0.0156 -0.3143 0.0168 0.6463 0.0022 0.0122 -0.0125 0.0156 -0.0027 -0.0058 ( 35.29%) 0.5941* H 14 s(100.00%) -1.0000 -0.0021 14. (1.98325) BD ( 1) C 5 - C 6 ( 51.27%) 0.7160* C 5 s( 33.29%)p 2.00( 66.67%)d 0.00( 0.04%) -0.0001 0.5770 0.0014 -0.0001 0.1501 -0.0034 -0.3797 0.0138 0.7069 0.0025 -0.0037 0.0064 -0.0142 -0.0022 0.0128 ( 48.73%) 0.6981* C 6 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.06%) 0.0002 0.5167 -0.0151 0.0012 -0.2372 -0.0148 0.3484 0.0149 -0.7443 -0.0110 -0.0030 0.0072 -0.0177 -0.0021 0.0150 15. (1.98728) BD ( 1) C 5 - C 9 ( 51.56%) 0.7180* C 5 s( 33.36%)p 2.00( 66.60%)d 0.00( 0.04%) -0.0001 0.5776 -0.0040 0.0002 -0.3136 -0.0016 0.7534 -0.0034 0.0000 0.0000 -0.0124 0.0000 0.0000 -0.0125 -0.0112 ( 48.44%) 0.6960* C 9 s( 28.01%)p 2.57( 71.93%)d 0.00( 0.06%) 0.0003 0.5290 -0.0178 0.0006 0.4011 0.0157 -0.7470 -0.0143 0.0000 0.0000 -0.0143 0.0000 0.0000 -0.0133 -0.0135 16. (1.96665) BD ( 1) C 6 - H 7 ( 64.71%) 0.8044* C 6 s( 24.88%)p 3.02( 75.06%)d 0.00( 0.06%) -0.0002 0.4988 0.0039 -0.0012 -0.4833 0.0156 0.3143 -0.0168 0.6463 0.0022 -0.0122 -0.0125 0.0156 0.0027 0.0058 ( 35.29%) 0.5941* H 7 s(100.00%) 1.0000 0.0021 17. (1.88074) BD ( 1) C 6 - H 8 ( 65.16%) 0.8072* C 6 s( 19.44%)p 4.14( 80.48%)d 0.00( 0.08%) -0.0004 0.4407 0.0148 -0.0012 0.8415 -0.0071 0.2648 -0.0025 0.1607 0.0252 0.0196 -0.0030 -0.0014 0.0150 -0.0129 ( 34.84%) 0.5902* H 8 s(100.00%) 1.0000 0.0025 18. (1.97289) BD ( 1) C 9 - H 10 ( 64.51%) 0.8032* C 9 s( 25.43%)p 2.93( 74.52%)d 0.00( 0.05%) -0.0001 0.5042 0.0028 -0.0001 0.1889 -0.0070 0.4577 0.0172 -0.7066 0.0190 0.0011 -0.0071 -0.0158 -0.0006 0.0149 ( 35.49%) 0.5957* H 10 s(100.00%) 1.0000 0.0010 19. (1.89839) BD ( 1) C 9 - H 11 ( 65.08%) 0.8067* C 9 s( 21.14%)p 3.73( 78.80%)d 0.00( 0.07%) 0.0002 -0.4597 -0.0087 0.0003 0.8754 0.0022 0.1456 -0.0222 0.0000 0.0000 -0.0172 0.0000 0.0000 -0.0141 0.0135 ( 34.92%) 0.5909* H 11 s(100.00%) -1.0000 -0.0002 20. (1.97289) BD ( 1) C 9 - H 12 ( 64.51%) 0.8032* C 9 s( 25.43%)p 2.93( 74.52%)d 0.00( 0.05%) -0.0001 0.5042 0.0028 -0.0001 0.1889 -0.0070 0.4577 0.0172 0.7066 -0.0190 0.0011 0.0071 0.0158 -0.0006 0.0149 ( 35.49%) 0.5957* H 12 s(100.00%) 1.0000 0.0010 21. (1.99932) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99932) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99932) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99910) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99915) CR ( 1) C 5 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99910) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99921) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (0.42751) LP*( 1) C 5 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.00%) 0.0000 0.0085 0.0030 0.0001 0.9249 0.0255 0.3788 0.0168 0.0000 0.0000 0.0026 0.0000 0.0000 0.0040 -0.0026 29. (0.00390) RY*( 1) C 1 s( 1.78%)p50.98( 90.87%)d 4.12( 7.35%) 0.0000 -0.0144 0.1325 0.0084 0.0270 0.7493 -0.0074 -0.0701 0.0243 0.5839 0.0939 -0.1080 0.0976 0.0938 -0.1862 30. (0.00190) RY*( 2) C 1 s( 0.03%)p99.99( 89.57%)d99.99( 10.41%) 0.0000 0.0140 -0.0080 0.0053 -0.0005 0.5775 0.0149 -0.0389 -0.0004 -0.7486 0.2034 0.0395 -0.2213 0.1102 0.0037 31. (0.00111) RY*( 3) C 1 s( 1.29%)p63.97( 82.35%)d12.71( 16.37%) 0.0000 0.0125 0.1103 0.0234 0.0053 0.0092 -0.0145 0.9034 -0.0114 0.0828 0.0520 -0.0889 -0.2458 0.2780 0.1240 32. (0.00035) RY*( 4) C 1 s( 82.63%)p 0.08( 6.34%)d 0.13( 11.03%) 0.0000 -0.0027 0.9048 0.0873 0.0023 -0.1013 0.0187 -0.2295 -0.0078 -0.0066 -0.0626 -0.0108 -0.2420 0.0915 0.1984 33. (0.00023) RY*( 5) C 1 s( 0.38%)p 3.71( 1.40%)d99.99( 98.22%) 0.0000 -0.0010 0.0571 0.0226 -0.0062 0.0329 -0.0010 0.0732 -0.0035 0.0866 0.6239 0.3831 0.3015 -0.2568 0.5379 34. (0.00010) RY*( 6) C 1 s( 7.29%)p 1.12( 8.18%)d11.60( 84.53%) 35. (0.00001) RY*( 7) C 1 s( 0.10%)p 4.97( 0.48%)d99.99( 99.42%) 36. (0.00001) RY*( 8) C 1 s( 8.04%)p 1.49( 12.01%)d 9.95( 79.96%) 37. (0.00001) RY*( 9) C 1 s( 97.32%)p 0.00( 0.23%)d 0.03( 2.45%) 38. (0.00001) RY*(10) C 1 s( 1.22%)p 7.19( 8.74%)d74.06( 90.04%) 39. (0.00371) RY*( 1) C 2 s( 3.40%)p26.29( 89.48%)d 2.09( 7.12%) 0.0000 -0.0142 0.1838 0.0078 -0.0170 -0.5160 -0.0348 -0.7918 0.0000 0.0000 0.0529 0.0000 0.0000 0.2616 -0.0007 40. (0.00157) RY*( 2) C 2 s( 0.76%)p99.99( 76.55%)d29.69( 22.68%) 0.0000 0.0195 0.0838 0.0156 -0.0039 -0.7196 0.0102 0.4976 0.0000 0.0000 -0.0826 0.0000 0.0000 0.0452 -0.4669 41. (0.00117) RY*( 3) C 2 s( 0.00%)p 1.00( 93.72%)d 0.07( 6.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0244 0.9678 0.0000 0.2504 -0.0098 0.0000 0.0000 42. (0.00031) RY*( 4) C 2 s( 78.85%)p 0.06( 4.52%)d 0.21( 16.63%) 0.0000 -0.0030 0.8803 0.1164 -0.0075 0.2073 0.0136 -0.0445 0.0000 0.0000 -0.1472 0.0000 0.0000 -0.3173 -0.2096 43. (0.00022) RY*( 5) C 2 s( 0.00%)p 1.00( 1.82%)d53.80( 98.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.1351 0.0000 0.5541 0.8214 0.0000 0.0000 44. (0.00008) RY*( 6) C 2 s( 0.00%)p 1.00( 4.52%)d21.12( 95.48%) 45. (0.00005) RY*( 7) C 2 s( 17.32%)p 0.96( 16.65%)d 3.81( 66.03%) 46. (0.00001) RY*( 8) C 2 s( 2.33%)p 0.39( 0.91%)d41.49( 96.76%) 47. (0.00001) RY*( 9) C 2 s( 12.15%)p 0.73( 8.91%)d 6.50( 78.94%) 48. (0.00000) RY*(10) C 2 s( 85.24%)p 0.04( 3.08%)d 0.14( 11.68%) 49. (0.00390) RY*( 1) C 3 s( 1.78%)p50.98( 90.87%)d 4.12( 7.35%) 0.0000 -0.0144 0.1325 0.0084 0.0270 0.7493 -0.0074 -0.0701 -0.0243 -0.5839 0.0939 0.1080 -0.0976 0.0938 -0.1862 50. (0.00190) RY*( 2) C 3 s( 0.03%)p99.99( 89.57%)d99.99( 10.41%) 0.0000 0.0140 -0.0080 0.0053 -0.0005 0.5775 0.0149 -0.0389 0.0004 0.7486 0.2034 -0.0395 0.2213 0.1102 0.0037 51. (0.00111) RY*( 3) C 3 s( 1.29%)p63.97( 82.35%)d12.71( 16.37%) 0.0000 0.0125 0.1103 0.0234 0.0053 0.0092 -0.0145 0.9034 0.0114 -0.0828 0.0520 0.0889 0.2458 0.2780 0.1240 52. (0.00035) RY*( 4) C 3 s( 82.63%)p 0.08( 6.34%)d 0.13( 11.03%) 0.0000 -0.0027 0.9048 0.0873 0.0023 -0.1013 0.0187 -0.2295 0.0078 0.0066 -0.0626 0.0108 0.2420 0.0915 0.1984 53. (0.00023) RY*( 5) C 3 s( 0.38%)p 3.71( 1.40%)d99.99( 98.22%) 0.0000 -0.0010 0.0571 0.0226 -0.0062 0.0329 -0.0010 0.0732 0.0035 -0.0866 0.6239 -0.3831 -0.3015 -0.2568 0.5379 54. (0.00010) RY*( 6) C 3 s( 7.29%)p 1.12( 8.18%)d11.60( 84.53%) 55. (0.00001) RY*( 7) C 3 s( 0.10%)p 4.97( 0.48%)d99.99( 99.42%) 56. (0.00001) RY*( 8) C 3 s( 8.04%)p 1.49( 12.01%)d 9.95( 79.96%) 57. (0.00001) RY*( 9) C 3 s( 97.32%)p 0.00( 0.23%)d 0.03( 2.45%) 58. (0.00001) RY*(10) C 3 s( 1.22%)p 7.19( 8.74%)d74.06( 90.04%) 59. (0.00499) RY*( 1) C 4 s( 0.02%)p99.99( 94.22%)d99.99( 5.76%) 0.0000 0.0141 -0.0008 -0.0063 0.0216 0.5776 -0.0165 -0.6518 0.0241 0.4271 -0.0764 0.0641 -0.1562 0.0330 0.1488 60. (0.00125) RY*( 2) C 4 s( 12.11%)p 5.68( 68.81%)d 1.58( 19.08%) 0.0000 -0.0106 0.3469 0.0255 -0.0263 -0.3635 0.0026 -0.6261 0.0157 -0.4036 0.4083 -0.0207 0.0385 0.1357 0.0612 61. (0.00088) RY*( 3) C 4 s( 1.34%)p49.76( 66.78%)d23.75( 31.88%) 0.0000 0.0103 0.1127 0.0247 0.0004 -0.4517 -0.0096 0.0983 -0.0070 0.6738 0.3378 0.0780 -0.4249 0.1083 -0.0796 62. (0.00042) RY*( 4) C 4 s( 67.75%)p 0.16( 11.01%)d 0.31( 21.24%) 0.0000 0.0014 0.8167 0.1024 -0.0053 0.2124 -0.0002 0.2223 0.0226 -0.1224 -0.2731 -0.0581 -0.3649 0.0361 -0.0003 63. (0.00013) RY*( 5) C 4 s( 11.14%)p 1.35( 15.08%)d 6.62( 73.78%) 0.0000 0.0087 0.3073 0.1299 -0.0018 0.1243 -0.0197 0.2173 -0.0204 0.2956 0.2632 -0.0362 0.6603 0.2335 0.4203 64. (0.00010) RY*( 6) C 4 s( 3.00%)p 8.28( 24.84%)d24.04( 72.16%) 0.0000 0.0020 -0.0206 0.1720 0.0132 -0.4052 -0.0028 -0.2185 -0.0150 0.1899 -0.6152 -0.5311 0.1320 0.1902 0.0865 65. (0.00003) RY*( 7) C 4 s( 21.62%)p 0.31( 6.63%)d 3.32( 71.75%) 66. (0.00001) RY*( 8) C 4 s( 77.75%)p 0.05( 4.02%)d 0.23( 18.23%) 67. (0.00001) RY*( 9) C 4 s( 0.91%)p 5.74( 5.21%)d99.99( 93.88%) 68. (0.00001) RY*(10) C 4 s( 4.35%)p 0.83( 3.62%)d21.14( 92.02%) 69. (0.00322) RY*( 1) C 5 s( 0.63%)p99.99( 91.61%)d12.22( 7.75%) 0.0000 -0.0142 0.0784 0.0011 -0.0145 -0.3069 0.0155 0.9064 0.0000 0.0000 0.0700 0.0000 0.0000 0.1206 0.2410 70. (0.00285) RY*( 2) C 5 s( 0.00%)p 1.00( 95.23%)d 0.05( 4.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.9759 0.0000 -0.1233 0.1803 0.0000 0.0000 71. (0.00090) RY*( 3) C 5 s( 39.03%)p 0.13( 4.92%)d 1.44( 56.05%) 0.0000 0.0047 0.6246 0.0091 -0.0098 0.2214 -0.0007 -0.0090 0.0000 0.0000 -0.3555 0.0000 0.0000 0.6497 -0.1094 72. (0.00077) RY*( 4) C 5 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.0224 0.0000 0.8777 0.4788 0.0000 0.0000 73. (0.00066) RY*( 5) C 5 s( 48.17%)p 0.17( 8.00%)d 0.91( 43.83%) 0.0000 -0.0012 0.6938 -0.0175 -0.0091 0.2782 -0.0001 0.0503 0.0000 0.0000 0.3505 0.0000 0.0000 -0.5502 0.1125 74. (0.00048) RY*( 6) C 5 s( 0.00%)p 1.00( 4.77%)d19.97( 95.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 -0.2173 0.0000 -0.4631 0.8590 0.0000 0.0000 75. (0.00039) RY*( 7) C 5 s( 2.73%)p 5.23( 14.29%)d30.35( 82.98%) 0.0000 -0.0033 0.1525 0.0638 0.0120 -0.3474 -0.0137 0.1477 0.0000 0.0000 -0.2870 0.0000 0.0000 -0.3193 -0.8034 76. (0.00013) RY*( 8) C 5 s( 9.09%)p 8.51( 77.41%)d 1.49( 13.50%) 0.0000 0.0054 0.3010 -0.0159 0.0215 -0.7927 0.0128 -0.3809 0.0000 0.0000 0.2880 0.0000 0.0000 0.1608 0.1619 77. (0.00002) RY*( 9) C 5 s( 99.53%)p 0.00( 0.04%)d 0.00( 0.43%) 78. (0.00001) RY*(10) C 5 s( 0.86%)p 4.37( 3.77%)d99.99( 95.37%) 79. (0.00499) RY*( 1) C 6 s( 0.02%)p99.99( 94.22%)d99.99( 5.76%) 0.0000 0.0141 -0.0008 -0.0063 0.0216 0.5776 -0.0165 -0.6518 -0.0241 -0.4271 -0.0764 -0.0641 0.1562 0.0330 0.1488 80. (0.00125) RY*( 2) C 6 s( 12.11%)p 5.68( 68.81%)d 1.58( 19.08%) 0.0000 -0.0106 0.3469 0.0255 -0.0263 -0.3635 0.0026 -0.6261 -0.0157 0.4036 0.4083 0.0207 -0.0385 0.1357 0.0612 81. (0.00088) RY*( 3) C 6 s( 1.34%)p49.76( 66.78%)d23.75( 31.88%) 0.0000 0.0103 0.1127 0.0247 0.0004 -0.4517 -0.0096 0.0983 0.0070 -0.6738 0.3378 -0.0780 0.4249 0.1083 -0.0796 82. (0.00042) RY*( 4) C 6 s( 67.75%)p 0.16( 11.01%)d 0.31( 21.24%) 0.0000 0.0014 0.8167 0.1024 -0.0053 0.2124 -0.0002 0.2223 -0.0226 0.1224 -0.2731 0.0581 0.3649 0.0361 -0.0003 83. (0.00013) RY*( 5) C 6 s( 11.14%)p 1.35( 15.08%)d 6.62( 73.78%) 0.0000 0.0087 0.3073 0.1299 -0.0018 0.1243 -0.0197 0.2173 0.0204 -0.2956 0.2632 0.0362 -0.6603 0.2335 0.4203 84. (0.00010) RY*( 6) C 6 s( 3.00%)p 8.28( 24.84%)d24.04( 72.16%) 0.0000 0.0020 -0.0206 0.1720 0.0132 -0.4052 -0.0028 -0.2185 0.0150 -0.1899 -0.6152 0.5311 -0.1320 0.1902 0.0865 85. (0.00003) RY*( 7) C 6 s( 21.62%)p 0.31( 6.63%)d 3.32( 71.75%) 86. (0.00001) RY*( 8) C 6 s( 77.75%)p 0.05( 4.02%)d 0.23( 18.23%) 87. (0.00001) RY*( 9) C 6 s( 0.91%)p 5.74( 5.21%)d99.99( 93.88%) 88. (0.00001) RY*(10) C 6 s( 4.35%)p 0.83( 3.62%)d21.14( 92.02%) 89. (0.00097) RY*( 1) H 7 s(100.00%) -0.0021 1.0000 90. (0.00122) RY*( 1) H 8 s(100.00%) -0.0025 1.0000 91. (0.00404) RY*( 1) C 9 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0303 0.9709 0.0000 0.0794 -0.2240 0.0000 0.0000 92. (0.00061) RY*( 2) C 9 s( 21.82%)p 3.41( 74.45%)d 0.17( 3.73%) 0.0000 -0.0103 0.4670 0.0075 0.0187 -0.6493 -0.0304 0.5671 0.0000 0.0000 0.0575 0.0000 0.0000 -0.1837 -0.0154 93. (0.00018) RY*( 3) C 9 s( 1.40%)p54.04( 75.76%)d16.29( 22.84%) 0.0000 0.0136 0.0121 0.1170 -0.0169 -0.4881 0.0060 -0.7204 0.0000 0.0000 0.1556 0.0000 0.0000 -0.4295 0.1401 94. (0.00005) RY*( 4) C 9 s( 40.04%)p 0.22( 8.74%)d 1.28( 51.22%) 95. (0.00002) RY*( 5) C 9 s( 0.00%)p 1.00( 4.59%)d20.80( 95.41%) 96. (0.00000) RY*( 6) C 9 s( 1.19%)p 2.82( 3.36%)d80.32( 95.45%) 97. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 1.12%)d88.34( 98.88%) 98. (0.00001) RY*( 8) C 9 s( 91.18%)p 0.03( 3.19%)d 0.06( 5.62%) 99. (0.00001) RY*( 9) C 9 s( 0.33%)p58.19( 19.40%)d99.99( 80.27%) 100. (0.00001) RY*(10) C 9 s( 44.03%)p 0.35( 15.27%)d 0.92( 40.70%) 101. (0.00061) RY*( 1) H 10 s(100.00%) -0.0010 1.0000 102. (0.00051) RY*( 1) H 11 s(100.00%) -0.0002 1.0000 103. (0.00061) RY*( 1) H 12 s(100.00%) -0.0010 1.0000 104. (0.00122) RY*( 1) H 13 s(100.00%) -0.0025 1.0000 105. (0.00097) RY*( 1) H 14 s(100.00%) -0.0021 1.0000 106. (0.00137) RY*( 1) H 15 s(100.00%) -0.0024 1.0000 107. (0.00088) RY*( 1) H 16 s(100.00%) -0.0013 1.0000 108. (0.00142) RY*( 1) H 17 s(100.00%) -0.0025 1.0000 109. (0.00087) RY*( 1) H 18 s(100.00%) -0.0014 1.0000 110. (0.00137) RY*( 1) H 19 s(100.00%) -0.0024 1.0000 111. (0.00088) RY*( 1) H 20 s(100.00%) -0.0013 1.0000 112. (0.01228) BD*( 1) C 1 - C 2 ( 49.23%) 0.7017* C 1 s( 27.64%)p 2.62( 72.32%)d 0.00( 0.04%) -0.0002 -0.5257 0.0058 -0.0016 -0.3709 -0.0089 0.3067 0.0247 0.7006 -0.0086 0.0038 0.0128 -0.0075 -0.0018 -0.0122 ( 50.77%) -0.7125* C 2 s( 26.27%)p 2.80( 73.68%)d 0.00( 0.05%) -0.0002 -0.5125 0.0071 -0.0016 0.3668 -0.0018 -0.3198 0.0187 -0.7066 -0.0214 0.0073 0.0132 -0.0123 0.0002 -0.0087 113. (0.01617) BD*( 1) C 1 - C 6 ( 53.53%) 0.7317* C 1 s( 24.31%)p 3.11( 75.63%)d 0.00( 0.05%) -0.0003 -0.4930 0.0090 -0.0015 -0.0052 -0.0015 -0.8692 -0.0130 0.0082 -0.0248 -0.0002 -0.0005 0.0019 0.0200 0.0114 ( 46.47%) -0.6817* C 6 s( 28.95%)p 2.45( 71.02%)d 0.00( 0.03%) 0.0000 -0.5380 0.0069 -0.0015 0.0144 0.0104 0.8419 -0.0041 0.0162 -0.0279 0.0012 -0.0032 -0.0054 0.0128 0.0084 114. (0.01230) BD*( 1) C 1 - H 19 ( 37.04%) 0.6086* C 1 s( 23.46%)p 3.26( 76.47%)d 0.00( 0.07%) -0.0001 0.4843 0.0089 -0.0013 -0.8305 0.0106 -0.2694 -0.0136 0.0423 0.0187 0.0105 -0.0015 -0.0004 0.0195 -0.0132 ( 62.96%) -0.7935* H 19 s(100.00%) 1.0000 0.0024 115. (0.00837) BD*( 1) C 1 - H 20 ( 36.12%) 0.6010* C 1 s( 24.53%)p 3.07( 75.41%)d 0.00( 0.06%) 0.0001 -0.4952 -0.0023 0.0011 -0.4140 0.0186 0.2760 0.0076 -0.7114 0.0080 0.0051 -0.0172 0.0095 -0.0034 -0.0137 ( 63.88%) -0.7992* H 20 s(100.00%) -1.0000 -0.0013 116. (0.01228) BD*( 1) C 2 - C 3 ( 50.77%) 0.7125* C 2 s( 26.27%)p 2.80( 73.68%)d 0.00( 0.05%) 0.0002 0.5125 -0.0071 0.0016 -0.3668 0.0018 0.3198 -0.0187 -0.7066 -0.0214 -0.0073 0.0132 -0.0123 -0.0002 0.0087 ( 49.23%) -0.7017* C 3 s( 27.64%)p 2.62( 72.32%)d 0.00( 0.04%) 0.0002 0.5257 -0.0058 0.0016 0.3709 0.0089 -0.3067 -0.0247 0.7006 -0.0086 -0.0038 0.0128 -0.0075 0.0018 0.0122 117. (0.01349) BD*( 1) C 2 - H 17 ( 37.62%) 0.6134* C 2 s( 23.23%)p 3.30( 76.71%)d 0.00( 0.07%) 0.0001 -0.4818 -0.0098 0.0014 -0.8514 -0.0016 -0.2036 0.0277 0.0000 0.0000 -0.0117 0.0000 0.0000 -0.0190 0.0131 ( 62.38%) -0.7898* H 17 s(100.00%) -1.0000 -0.0025 118. (0.00915) BD*( 1) C 2 - H 18 ( 36.08%) 0.6007* C 2 s( 24.17%)p 3.13( 75.77%)d 0.00( 0.06%) -0.0001 0.4916 0.0017 -0.0012 -0.0703 0.0172 -0.8673 0.0135 0.0000 0.0000 0.0045 0.0000 0.0000 -0.0206 -0.0124 ( 63.92%) -0.7995* H 18 s(100.00%) 1.0000 0.0014 119. (0.01617) BD*( 1) C 3 - C 4 ( 53.53%) 0.7317* C 3 s( 24.31%)p 3.11( 75.63%)d 0.00( 0.05%) -0.0003 -0.4930 0.0090 -0.0015 -0.0052 -0.0015 -0.8692 -0.0130 -0.0082 0.0248 -0.0002 0.0005 -0.0019 0.0200 0.0114 ( 46.47%) -0.6817* C 4 s( 28.95%)p 2.45( 71.02%)d 0.00( 0.03%) 0.0000 -0.5380 0.0069 -0.0015 0.0144 0.0104 0.8419 -0.0041 -0.0162 0.0279 0.0012 0.0032 0.0054 0.0128 0.0084 120. (0.01230) BD*( 1) C 3 - H 15 ( 37.04%) 0.6086* C 3 s( 23.46%)p 3.26( 76.47%)d 0.00( 0.07%) -0.0001 0.4843 0.0089 -0.0013 -0.8305 0.0106 -0.2694 -0.0136 -0.0423 -0.0187 0.0105 0.0015 0.0004 0.0195 -0.0132 ( 62.96%) -0.7935* H 15 s(100.00%) 1.0000 0.0024 121. (0.00837) BD*( 1) C 3 - H 16 ( 36.12%) 0.6010* C 3 s( 24.53%)p 3.07( 75.41%)d 0.00( 0.06%) -0.0001 0.4952 0.0023 -0.0011 0.4140 -0.0186 -0.2760 -0.0076 -0.7114 0.0080 -0.0051 -0.0172 0.0095 0.0034 0.0137 ( 63.88%) -0.7992* H 16 s(100.00%) 1.0000 0.0013 122. (0.02461) BD*( 1) C 4 - C 5 ( 51.27%) 0.7160* C 4 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.06%) 0.0002 0.5167 -0.0151 0.0012 -0.2372 -0.0148 0.3484 0.0149 0.7443 0.0110 -0.0030 -0.0072 0.0177 -0.0021 0.0150 ( 48.73%) -0.6981* C 5 s( 33.29%)p 2.00( 66.67%)d 0.00( 0.04%) -0.0001 0.5770 0.0014 -0.0001 0.1501 -0.0034 -0.3797 0.0138 -0.7069 -0.0025 -0.0037 -0.0064 0.0142 -0.0022 0.0128 123. (0.01196) BD*( 1) C 4 - H 13 ( 34.84%) 0.5902* C 4 s( 19.44%)p 4.14( 80.48%)d 0.00( 0.08%) 0.0004 -0.4407 -0.0148 0.0012 -0.8415 0.0071 -0.2648 0.0025 0.1607 0.0252 -0.0196 -0.0030 -0.0014 -0.0150 0.0129 ( 65.16%) -0.8072* H 13 s(100.00%) -1.0000 -0.0025 124. (0.01130) BD*( 1) C 4 - H 14 ( 35.29%) 0.5941* C 4 s( 24.88%)p 3.02( 75.06%)d 0.00( 0.06%) -0.0002 0.4988 0.0039 -0.0012 -0.4833 0.0156 0.3143 -0.0168 -0.6463 -0.0022 -0.0122 0.0125 -0.0156 0.0027 0.0058 ( 64.71%) -0.8044* H 14 s(100.00%) 1.0000 0.0021 125. (0.02461) BD*( 1) C 5 - C 6 ( 48.73%) 0.6981* C 5 s( 33.29%)p 2.00( 66.67%)d 0.00( 0.04%) 0.0001 -0.5770 -0.0014 0.0001 -0.1501 0.0034 0.3797 -0.0138 -0.7069 -0.0025 0.0037 -0.0064 0.0142 0.0022 -0.0128 ( 51.27%) -0.7160* C 6 s( 26.72%)p 2.74( 73.22%)d 0.00( 0.06%) -0.0002 -0.5167 0.0151 -0.0012 0.2372 0.0148 -0.3484 -0.0149 0.7443 0.0110 0.0030 -0.0072 0.0177 0.0021 -0.0150 126. (0.01359) BD*( 1) C 5 - C 9 ( 48.44%) 0.6960* C 5 s( 33.36%)p 2.00( 66.60%)d 0.00( 0.04%) 0.0001 -0.5776 0.0040 -0.0002 0.3136 0.0016 -0.7534 0.0034 0.0000 0.0000 0.0124 0.0000 0.0000 0.0125 0.0112 ( 51.56%) -0.7180* C 9 s( 28.01%)p 2.57( 71.93%)d 0.00( 0.06%) -0.0003 -0.5290 0.0178 -0.0006 -0.4011 -0.0157 0.7470 0.0143 0.0000 0.0000 0.0143 0.0000 0.0000 0.0133 0.0135 127. (0.01130) BD*( 1) C 6 - H 7 ( 35.29%) 0.5941* C 6 s( 24.88%)p 3.02( 75.06%)d 0.00( 0.06%) 0.0002 -0.4988 -0.0039 0.0012 0.4833 -0.0156 -0.3143 0.0168 -0.6463 -0.0022 0.0122 0.0125 -0.0156 -0.0027 -0.0058 ( 64.71%) -0.8044* H 7 s(100.00%) -1.0000 -0.0021 128. (0.01196) BD*( 1) C 6 - H 8 ( 34.84%) 0.5902* C 6 s( 19.44%)p 4.14( 80.48%)d 0.00( 0.08%) 0.0004 -0.4407 -0.0148 0.0012 -0.8415 0.0071 -0.2648 0.0025 -0.1607 -0.0252 -0.0196 0.0030 0.0014 -0.0150 0.0129 ( 65.16%) -0.8072* H 8 s(100.00%) -1.0000 -0.0025 129. (0.00607) BD*( 1) C 9 - H 10 ( 35.49%) 0.5957* C 9 s( 25.43%)p 2.93( 74.52%)d 0.00( 0.05%) 0.0001 -0.5042 -0.0028 0.0001 -0.1889 0.0070 -0.4577 -0.0172 0.7066 -0.0190 -0.0011 0.0071 0.0158 0.0006 -0.0149 ( 64.51%) -0.8032* H 10 s(100.00%) -1.0000 -0.0010 130. (0.00389) BD*( 1) C 9 - H 11 ( 34.92%) 0.5909* C 9 s( 21.14%)p 3.73( 78.80%)d 0.00( 0.07%) -0.0002 0.4597 0.0087 -0.0003 -0.8754 -0.0022 -0.1456 0.0222 0.0000 0.0000 0.0172 0.0000 0.0000 0.0141 -0.0135 ( 65.08%) -0.8067* H 11 s(100.00%) 1.0000 0.0002 131. (0.00607) BD*( 1) C 9 - H 12 ( 35.49%) 0.5957* C 9 s( 25.43%)p 2.93( 74.52%)d 0.00( 0.05%) 0.0001 -0.5042 -0.0028 0.0001 -0.1889 0.0070 -0.4577 -0.0172 -0.7066 0.0190 -0.0011 -0.0071 -0.0158 0.0006 -0.0149 ( 64.51%) -0.8032* H 12 s(100.00%) -1.0000 -0.0010 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 145.5 319.7 143.9 318.9 1.7 33.0 140.5 1.5 2. BD ( 1) C 1 - C 6 89.6 90.0 -- -- -- 89.2 268.3 2.1 5. BD ( 1) C 2 - C 3 145.5 139.7 147.0 140.5 1.5 36.1 318.9 1.7 8. BD ( 1) C 3 - C 4 90.4 90.0 -- -- -- 90.8 268.3 2.1 11. BD ( 1) C 4 - C 5 30.0 116.7 30.3 124.7 4.0 150.9 291.8 2.6 12. BD ( 1) C 4 - H 13 98.7 19.0 102.0 17.5 3.6 -- -- -- 13. BD ( 1) C 4 - H 14 138.9 142.5 139.5 147.5 3.3 -- -- -- 14. BD ( 1) C 5 - C 6 30.0 296.7 29.1 291.8 2.6 149.7 124.7 4.0 15. BD ( 1) C 5 - C 9 90.0 115.1 90.0 112.8 2.3 90.0 298.7 3.6 16. BD ( 1) C 6 - H 7 41.1 142.5 40.5 147.5 3.3 -- -- -- 17. BD ( 1) C 6 - H 8 81.3 19.0 78.0 17.5 3.6 -- -- -- 18. BD ( 1) C 9 - H 10 146.1 70.7 143.5 69.0 2.8 -- -- -- 19. BD ( 1) C 9 - H 11 90.0 190.8 90.0 188.0 2.8 -- -- -- 20. BD ( 1) C 9 - H 12 33.9 70.7 36.5 69.0 2.8 -- -- -- 28. LP*( 1) C 5 -- -- 90.0 22.6 -- -- -- -- 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 / 49. RY*( 1) C 3 0.92 1.66 0.035 1. BD ( 1) C 1 - C 2 / 80. RY*( 2) C 6 0.74 1.67 0.031 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 1 - H 19 0.52 1.05 0.021 1. BD ( 1) C 1 - C 2 /115. BD*( 1) C 1 - H 20 0.72 1.07 0.025 1. BD ( 1) C 1 - C 2 /116. BD*( 1) C 2 - C 3 0.50 0.98 0.020 1. BD ( 1) C 1 - C 2 /118. BD*( 1) C 2 - H 18 0.62 1.08 0.023 1. BD ( 1) C 1 - C 2 /121. BD*( 1) C 3 - H 16 1.72 1.07 0.038 1. BD ( 1) C 1 - C 2 /127. BD*( 1) C 6 - H 7 1.95 1.02 0.040 2. BD ( 1) C 1 - C 6 / 28. LP*( 1) C 5 1.41 0.44 0.025 2. BD ( 1) C 1 - C 6 / 39. RY*( 1) C 2 0.83 1.70 0.034 2. BD ( 1) C 1 - C 6 / 70. RY*( 2) C 5 1.01 1.52 0.035 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 2 - H 18 1.44 1.10 0.036 2. BD ( 1) C 1 - C 6 /125. BD*( 1) C 5 - C 6 1.09 1.01 0.030 2. BD ( 1) C 1 - C 6 /126. BD*( 1) C 5 - C 9 2.62 1.00 0.046 2. BD ( 1) C 1 - C 6 /127. BD*( 1) C 6 - H 7 0.62 1.04 0.023 2. BD ( 1) C 1 - C 6 /128. BD*( 1) C 6 - H 8 0.93 0.98 0.027 3. BD ( 1) C 1 - H 19 /117. BD*( 1) C 2 - H 17 2.60 0.95 0.045 3. BD ( 1) C 1 - H 19 /128. BD*( 1) C 6 - H 8 2.84 0.86 0.044 4. BD ( 1) C 1 - H 20 / 40. RY*( 2) C 2 0.65 1.49 0.028 4. BD ( 1) C 1 - H 20 / 81. RY*( 3) C 6 0.59 1.59 0.027 4. BD ( 1) C 1 - H 20 /116. BD*( 1) C 2 - C 3 3.06 0.88 0.046 4. BD ( 1) C 1 - H 20 /125. BD*( 1) C 5 - C 6 3.92 0.89 0.053 5. BD ( 1) C 2 - C 3 / 29. RY*( 1) C 1 0.92 1.66 0.035 5. BD ( 1) C 2 - C 3 / 60. RY*( 2) C 4 0.74 1.67 0.031 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 1 - C 2 0.50 0.98 0.020 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 1 - H 20 1.72 1.07 0.038 5. BD ( 1) C 2 - C 3 /118. BD*( 1) C 2 - H 18 0.62 1.08 0.023 5. BD ( 1) C 2 - C 3 /120. BD*( 1) C 3 - H 15 0.52 1.05 0.021 5. BD ( 1) C 2 - C 3 /121. BD*( 1) C 3 - H 16 0.72 1.07 0.025 5. BD ( 1) C 2 - C 3 /124. BD*( 1) C 4 - H 14 1.95 1.02 0.040 6. BD ( 1) C 2 - H 17 /114. BD*( 1) C 1 - H 19 2.71 0.94 0.045 6. BD ( 1) C 2 - H 17 /120. BD*( 1) C 3 - H 15 2.71 0.94 0.045 7. BD ( 1) C 2 - H 18 /113. BD*( 1) C 1 - C 6 3.76 0.83 0.050 7. BD ( 1) C 2 - H 18 /119. BD*( 1) C 3 - C 4 3.76 0.83 0.050 8. BD ( 1) C 3 - C 4 / 28. LP*( 1) C 5 1.41 0.44 0.025 8. BD ( 1) C 3 - C 4 / 39. RY*( 1) C 2 0.83 1.70 0.034 8. BD ( 1) C 3 - C 4 / 70. RY*( 2) C 5 1.01 1.52 0.035 8. BD ( 1) C 3 - C 4 /118. BD*( 1) C 2 - H 18 1.44 1.10 0.036 8. BD ( 1) C 3 - C 4 /122. BD*( 1) C 4 - C 5 1.09 1.01 0.030 8. BD ( 1) C 3 - C 4 /123. BD*( 1) C 4 - H 13 0.93 0.98 0.027 8. BD ( 1) C 3 - C 4 /124. BD*( 1) C 4 - H 14 0.62 1.04 0.023 8. BD ( 1) C 3 - C 4 /126. BD*( 1) C 5 - C 9 2.62 1.00 0.046 9. BD ( 1) C 3 - H 15 /117. BD*( 1) C 2 - H 17 2.60 0.95 0.045 9. BD ( 1) C 3 - H 15 /123. BD*( 1) C 4 - H 13 2.84 0.86 0.044 10. BD ( 1) C 3 - H 16 / 40. RY*( 2) C 2 0.65 1.49 0.028 10. BD ( 1) C 3 - H 16 / 61. RY*( 3) C 4 0.59 1.59 0.027 10. BD ( 1) C 3 - H 16 /112. BD*( 1) C 1 - C 2 3.06 0.88 0.046 10. BD ( 1) C 3 - H 16 /122. BD*( 1) C 4 - C 5 3.92 0.89 0.053 11. BD ( 1) C 4 - C 5 / 49. RY*( 1) C 3 0.87 1.79 0.035 11. BD ( 1) C 4 - C 5 / 79. RY*( 1) C 6 1.28 1.66 0.041 11. BD ( 1) C 4 - C 5 / 91. RY*( 1) C 9 1.20 1.48 0.038 11. BD ( 1) C 4 - C 5 /119. BD*( 1) C 3 - C 4 0.94 1.07 0.028 11. BD ( 1) C 4 - C 5 /121. BD*( 1) C 3 - H 16 0.81 1.20 0.028 11. BD ( 1) C 4 - C 5 /123. BD*( 1) C 4 - H 13 0.53 1.09 0.022 11. BD ( 1) C 4 - C 5 /124. BD*( 1) C 4 - H 14 0.57 1.15 0.023 11. BD ( 1) C 4 - C 5 /125. BD*( 1) C 5 - C 6 0.87 1.12 0.028 11. BD ( 1) C 4 - C 5 /126. BD*( 1) C 5 - C 9 0.76 1.11 0.026 11. BD ( 1) C 4 - C 5 /127. BD*( 1) C 6 - H 7 1.23 1.15 0.034 11. BD ( 1) C 4 - C 5 /131. BD*( 1) C 9 - H 12 1.13 1.15 0.032 12. BD ( 1) C 4 - H 13 / 28. LP*( 1) C 5 21.95 0.35 0.085 12. BD ( 1) C 4 - H 13 / 49. RY*( 1) C 3 0.55 1.59 0.027 12. BD ( 1) C 4 - H 13 /120. BD*( 1) C 3 - H 15 2.09 0.98 0.042 12. BD ( 1) C 4 - H 13 /125. BD*( 1) C 5 - C 6 0.51 0.92 0.020 12. BD ( 1) C 4 - H 13 /126. BD*( 1) C 5 - C 9 0.50 0.91 0.020 13. BD ( 1) C 4 - H 14 / 28. LP*( 1) C 5 2.17 0.36 0.028 13. BD ( 1) C 4 - H 14 / 50. RY*( 2) C 3 0.70 1.33 0.027 13. BD ( 1) C 4 - H 14 / 69. RY*( 1) C 5 0.76 1.61 0.031 13. BD ( 1) C 4 - H 14 /116. BD*( 1) C 2 - C 3 2.26 0.92 0.041 13. BD ( 1) C 4 - H 14 /119. BD*( 1) C 3 - C 4 0.63 0.88 0.021 13. BD ( 1) C 4 - H 14 /125. BD*( 1) C 5 - C 6 3.98 0.93 0.054 14. BD ( 1) C 5 - C 6 / 29. RY*( 1) C 1 0.87 1.79 0.035 14. BD ( 1) C 5 - C 6 / 59. RY*( 1) C 4 1.28 1.66 0.041 14. BD ( 1) C 5 - C 6 / 91. RY*( 1) C 9 1.20 1.48 0.038 14. BD ( 1) C 5 - C 6 /113. BD*( 1) C 1 - C 6 0.94 1.07 0.028 14. BD ( 1) C 5 - C 6 /115. BD*( 1) C 1 - H 20 0.81 1.20 0.028 14. BD ( 1) C 5 - C 6 /122. BD*( 1) C 4 - C 5 0.87 1.12 0.028 14. BD ( 1) C 5 - C 6 /124. BD*( 1) C 4 - H 14 1.23 1.15 0.034 14. BD ( 1) C 5 - C 6 /126. BD*( 1) C 5 - C 9 0.76 1.11 0.026 14. BD ( 1) C 5 - C 6 /127. BD*( 1) C 6 - H 7 0.57 1.15 0.023 14. BD ( 1) C 5 - C 6 /128. BD*( 1) C 6 - H 8 0.53 1.09 0.022 14. BD ( 1) C 5 - C 6 /129. BD*( 1) C 9 - H 10 1.13 1.15 0.032 15. BD ( 1) C 5 - C 9 / 59. RY*( 1) C 4 1.12 1.67 0.039 15. BD ( 1) C 5 - C 9 / 79. RY*( 1) C 6 1.12 1.67 0.039 15. BD ( 1) C 5 - C 9 /113. BD*( 1) C 1 - C 6 1.62 1.08 0.037 15. BD ( 1) C 5 - C 9 /119. BD*( 1) C 3 - C 4 1.62 1.08 0.037 15. BD ( 1) C 5 - C 9 /122. BD*( 1) C 4 - C 5 0.90 1.12 0.028 15. BD ( 1) C 5 - C 9 /125. BD*( 1) C 5 - C 6 0.90 1.12 0.028 15. BD ( 1) C 5 - C 9 /129. BD*( 1) C 9 - H 10 0.56 1.15 0.023 15. BD ( 1) C 5 - C 9 /130. BD*( 1) C 9 - H 11 0.52 1.10 0.021 15. BD ( 1) C 5 - C 9 /131. BD*( 1) C 9 - H 12 0.56 1.15 0.023 16. BD ( 1) C 6 - H 7 / 28. LP*( 1) C 5 2.17 0.36 0.028 16. BD ( 1) C 6 - H 7 / 30. RY*( 2) C 1 0.70 1.33 0.027 16. BD ( 1) C 6 - H 7 / 69. RY*( 1) C 5 0.76 1.61 0.031 16. BD ( 1) C 6 - H 7 /112. BD*( 1) C 1 - C 2 2.26 0.92 0.041 16. BD ( 1) C 6 - H 7 /113. BD*( 1) C 1 - C 6 0.63 0.88 0.021 16. BD ( 1) C 6 - H 7 /122. BD*( 1) C 4 - C 5 3.98 0.93 0.054 17. BD ( 1) C 6 - H 8 / 28. LP*( 1) C 5 21.95 0.35 0.085 17. BD ( 1) C 6 - H 8 / 29. RY*( 1) C 1 0.55 1.59 0.027 17. BD ( 1) C 6 - H 8 /114. BD*( 1) C 1 - H 19 2.09 0.98 0.042 17. BD ( 1) C 6 - H 8 /122. BD*( 1) C 4 - C 5 0.51 0.92 0.020 17. BD ( 1) C 6 - H 8 /126. BD*( 1) C 5 - C 9 0.50 0.91 0.020 18. BD ( 1) C 9 - H 10 / 28. LP*( 1) C 5 2.09 0.37 0.028 18. BD ( 1) C 9 - H 10 / 69. RY*( 1) C 5 0.50 1.62 0.026 18. BD ( 1) C 9 - H 10 /125. BD*( 1) C 5 - C 6 3.67 0.94 0.052 19. BD ( 1) C 9 - H 11 / 28. LP*( 1) C 5 19.57 0.36 0.082 19. BD ( 1) C 9 - H 11 / 69. RY*( 1) C 5 0.53 1.60 0.027 19. BD ( 1) C 9 - H 11 /122. BD*( 1) C 4 - C 5 0.50 0.93 0.020 19. BD ( 1) C 9 - H 11 /125. BD*( 1) C 5 - C 6 0.50 0.93 0.020 20. BD ( 1) C 9 - H 12 / 28. LP*( 1) C 5 2.09 0.37 0.028 20. BD ( 1) C 9 - H 12 / 69. RY*( 1) C 5 0.50 1.62 0.026 20. BD ( 1) C 9 - H 12 /122. BD*( 1) C 4 - C 5 3.67 0.94 0.052 21. CR ( 1) C 1 / 41. RY*( 3) C 2 0.89 10.80 0.088 22. CR ( 1) C 2 / 30. RY*( 2) C 1 0.85 10.84 0.086 22. CR ( 1) C 2 / 50. RY*( 2) C 3 0.85 10.84 0.086 23. CR ( 1) C 3 / 41. RY*( 3) C 2 0.89 10.80 0.088 24. CR ( 1) C 4 / 51. RY*( 3) C 3 0.84 10.98 0.086 24. CR ( 1) C 4 / 69. RY*( 1) C 5 0.53 11.16 0.069 24. CR ( 1) C 4 / 70. RY*( 2) C 5 1.95 11.01 0.131 24. CR ( 1) C 4 /104. RY*( 1) H 13 0.55 10.75 0.069 24. CR ( 1) C 4 /105. RY*( 1) H 14 0.50 10.72 0.065 24. CR ( 1) C 4 /125. BD*( 1) C 5 - C 6 0.69 10.49 0.076 24. CR ( 1) C 4 /126. BD*( 1) C 5 - C 9 0.64 10.49 0.073 25. CR ( 1) C 5 / 60. RY*( 2) C 4 0.70 11.27 0.080 25. CR ( 1) C 5 / 61. RY*( 3) C 4 0.63 11.29 0.075 25. CR ( 1) C 5 / 80. RY*( 2) C 6 0.70 11.27 0.080 25. CR ( 1) C 5 / 81. RY*( 3) C 6 0.63 11.29 0.075 25. CR ( 1) C 5 / 92. RY*( 2) C 9 1.33 10.89 0.107 26. CR ( 1) C 6 / 31. RY*( 3) C 1 0.84 10.98 0.086 26. CR ( 1) C 6 / 69. RY*( 1) C 5 0.53 11.16 0.069 26. CR ( 1) C 6 / 70. RY*( 2) C 5 1.95 11.01 0.131 26. CR ( 1) C 6 / 89. RY*( 1) H 7 0.50 10.72 0.065 26. CR ( 1) C 6 / 90. RY*( 1) H 8 0.55 10.75 0.069 26. CR ( 1) C 6 /122. BD*( 1) C 4 - C 5 0.69 10.49 0.076 26. CR ( 1) C 6 /126. BD*( 1) C 5 - C 9 0.64 10.49 0.073 27. CR ( 1) C 9 / 69. RY*( 1) C 5 2.23 11.17 0.141 27. CR ( 1) C 9 /101. RY*( 1) H 10 0.55 10.73 0.068 27. CR ( 1) C 9 /102. RY*( 1) H 11 0.60 10.73 0.072 27. CR ( 1) C 9 /103. RY*( 1) H 12 0.55 10.73 0.068 27. CR ( 1) C 9 /122. BD*( 1) C 4 - C 5 0.72 10.49 0.078 27. CR ( 1) C 9 /125. BD*( 1) C 5 - C 6 0.72 10.49 0.078 28. LP*( 1) C 5 / 76. RY*( 8) C 5 1.05 1.00 0.063 28. LP*( 1) C 5 /113. BD*( 1) C 1 - C 6 0.65 0.52 0.035 28. LP*( 1) C 5 /119. BD*( 1) C 3 - C 4 0.65 0.52 0.035 28. LP*( 1) C 5 /123. BD*( 1) C 4 - H 13 1.90 0.54 0.061 28. LP*( 1) C 5 /128. BD*( 1) C 6 - H 8 1.90 0.54 0.061 28. LP*( 1) C 5 /129. BD*( 1) C 9 - H 10 0.55 0.60 0.035 28. LP*( 1) C 5 /130. BD*( 1) C 9 - H 11 2.00 0.55 0.064 28. LP*( 1) C 5 /131. BD*( 1) C 9 - H 12 0.55 0.60 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H13) 1. BD ( 1) C 1 - C 2 1.98480 -0.74570 127(v),121(v),49(v),80(v) 115(g),118(g),114(g),116(g) 2. BD ( 1) C 1 - C 6 1.96721 -0.76659 126(v),28(v),118(v),125(g) 70(v),128(g),39(v),127(g) 3. BD ( 1) C 1 - H 19 1.97830 -0.64742 128(v),117(v) 4. BD ( 1) C 1 - H 20 1.97911 -0.64695 125(v),116(v),40(v),81(v) 5. BD ( 1) C 2 - C 3 1.98480 -0.74570 124(v),115(v),29(v),60(v) 121(g),118(g),120(g),112(g) 6. BD ( 1) C 2 - H 17 1.98127 -0.63807 114(v),120(v) 7. BD ( 1) C 2 - H 18 1.97352 -0.63341 113(v),119(v) 8. BD ( 1) C 3 - C 4 1.96721 -0.76659 126(v),28(v),118(v),122(g) 70(v),123(g),39(v),124(g) 9. BD ( 1) C 3 - H 15 1.97830 -0.64742 123(v),117(v) 10. BD ( 1) C 3 - H 16 1.97911 -0.64695 122(v),112(v),40(v),61(v) 11. BD ( 1) C 4 - C 5 1.98325 -0.87763 79(v),127(v),91(v),131(v) 119(g),49(v),125(g),121(v) 126(g),124(g),123(g) 12. BD ( 1) C 4 - H 13 1.88074 -0.67625 28(v),120(v),49(v),125(v) 13. BD ( 1) C 4 - H 14 1.96665 -0.69079 125(v),28(v),116(v),69(v) 50(v),119(g) 14. BD ( 1) C 5 - C 6 1.98325 -0.87763 59(v),124(v),91(v),129(v) 113(g),29(v),122(g),115(v) 126(g),127(g),128(g) 15. BD ( 1) C 5 - C 9 1.98728 -0.88418 113(v),119(v),59(v),79(v) 122(g),125(g),129(g),131(g) 130(g) 16. BD ( 1) C 6 - H 7 1.96665 -0.69079 122(v),28(v),112(v),69(v) 30(v),113(g) 17. BD ( 1) C 6 - H 8 1.88074 -0.67625 28(v),114(v),29(v),122(v) 18. BD ( 1) C 9 - H 10 1.97289 -0.70088 125(v),28(v),69(v) 19. BD ( 1) C 9 - H 11 1.89839 -0.68945 28(v),69(v) 20. BD ( 1) C 9 - H 12 1.97289 -0.70088 122(v),28(v),69(v) 21. CR ( 1) C 1 1.99932 -10.21934 41(v) 22. CR ( 1) C 2 1.99932 -10.20310 30(v),50(v) 23. CR ( 1) C 3 1.99932 -10.21934 41(v) 24. CR ( 1) C 4 1.99910 -10.24989 70(v),51(v),125(v),126(v) 104(v),69(v),105(v) 25. CR ( 1) C 5 1.99915 -10.34724 92(v),60(v),80(v),61(v) 81(v) 26. CR ( 1) C 6 1.99910 -10.24989 70(v),31(v),122(v),126(v) 90(v),69(v),89(v) 27. CR ( 1) C 9 1.99921 -10.25268 69(v),122(v),125(v),102(v) 101(v),103(v) 28. LP*( 1) C 5 0.42751 -0.32726 130(v),123(v),128(v),76(g) 113(v),119(v),129(v),131(v) 29. RY*( 1) C 1 0.00390 0.91186 30. RY*( 2) C 1 0.00190 0.63947 31. RY*( 3) C 1 0.00111 0.73506 32. RY*( 4) C 1 0.00035 1.37831 33. RY*( 5) C 1 0.00023 1.71188 34. RY*( 6) C 1 0.00010 1.98985 35. RY*( 7) C 1 0.00001 1.88686 36. RY*( 8) C 1 0.00001 1.68647 37. RY*( 9) C 1 0.00001 3.94361 38. RY*( 10) C 1 0.00001 1.85422 39. RY*( 1) C 2 0.00371 0.93541 40. RY*( 2) C 2 0.00157 0.84432 41. RY*( 3) C 2 0.00117 0.57607 42. RY*( 4) C 2 0.00031 1.49104 43. RY*( 5) C 2 0.00022 1.70518 44. RY*( 6) C 2 0.00008 2.03467 45. RY*( 7) C 2 0.00005 2.08481 46. RY*( 8) C 2 0.00001 1.79938 47. RY*( 9) C 2 0.00001 1.86446 48. RY*( 10) C 2 0.00000 3.52126 49. RY*( 1) C 3 0.00390 0.91186 50. RY*( 2) C 3 0.00190 0.63947 51. RY*( 3) C 3 0.00111 0.73506 52. RY*( 4) C 3 0.00035 1.37831 53. RY*( 5) C 3 0.00023 1.71188 54. RY*( 6) C 3 0.00010 1.98985 55. RY*( 7) C 3 0.00001 1.88686 56. RY*( 8) C 3 0.00001 1.68647 57. RY*( 9) C 3 0.00001 3.94361 58. RY*( 10) C 3 0.00001 1.85422 59. RY*( 1) C 4 0.00499 0.78387 60. RY*( 2) C 4 0.00125 0.91962 61. RY*( 3) C 4 0.00088 0.94107 62. RY*( 4) C 4 0.00042 1.31720 63. RY*( 5) C 4 0.00013 1.70493 64. RY*( 6) C 4 0.00010 1.53261 65. RY*( 7) C 4 0.00003 2.26080 66. RY*( 8) C 4 0.00001 3.38773 67. RY*( 9) C 4 0.00001 1.79164 68. RY*( 10) C 4 0.00001 1.90930 69. RY*( 1) C 5 0.00322 0.91429 70. RY*( 2) C 5 0.00285 0.75742 71. RY*( 3) C 5 0.00090 1.24333 72. RY*( 4) C 5 0.00077 1.68500 73. RY*( 5) C 5 0.00066 1.21946 74. RY*( 6) C 5 0.00048 2.02292 75. RY*( 7) C 5 0.00039 1.85854 76. RY*( 8) C 5 0.00013 0.67529 77. RY*( 9) C 5 0.00002 3.91582 78. RY*( 10) C 5 0.00001 1.93142 79. RY*( 1) C 6 0.00499 0.78387 80. RY*( 2) C 6 0.00125 0.91962 81. RY*( 3) C 6 0.00088 0.94107 82. RY*( 4) C 6 0.00042 1.31720 83. RY*( 5) C 6 0.00013 1.70493 84. RY*( 6) C 6 0.00010 1.53261 85. RY*( 7) C 6 0.00003 2.26080 86. RY*( 8) C 6 0.00001 3.38773 87. RY*( 9) C 6 0.00001 1.79164 88. RY*( 10) C 6 0.00001 1.90930 89. RY*( 1) H 7 0.00097 0.47391 90. RY*( 1) H 8 0.00122 0.49722 91. RY*( 1) C 9 0.00404 0.60576 92. RY*( 2) C 9 0.00061 0.54467 93. RY*( 3) C 9 0.00018 0.82539 94. RY*( 4) C 9 0.00005 1.73372 95. RY*( 5) C 9 0.00002 1.91260 96. RY*( 6) C 9 0.00000 1.76621 97. RY*( 7) C 9 0.00001 1.69881 98. RY*( 8) C 9 0.00001 3.75457 99. RY*( 9) C 9 0.00001 1.61431 100. RY*( 10) C 9 0.00001 1.29131 101. RY*( 1) H 10 0.00061 0.47693 102. RY*( 1) H 11 0.00051 0.47862 103. RY*( 1) H 12 0.00061 0.47693 104. RY*( 1) H 13 0.00122 0.49722 105. RY*( 1) H 14 0.00097 0.47391 106. RY*( 1) H 15 0.00137 0.50581 107. RY*( 1) H 16 0.00088 0.49498 108. RY*( 1) H 17 0.00142 0.51693 109. RY*( 1) H 18 0.00087 0.50847 110. RY*( 1) H 19 0.00137 0.50581 111. RY*( 1) H 20 0.00088 0.49498 112. BD*( 1) C 1 - C 2 0.01228 0.23141 113. BD*( 1) C 1 - C 6 0.01617 0.19398 114. BD*( 1) C 1 - H 19 0.01230 0.30409 115. BD*( 1) C 1 - H 20 0.00837 0.32289 116. BD*( 1) C 2 - C 3 0.01228 0.23141 117. BD*( 1) C 2 - H 17 0.01349 0.30617 118. BD*( 1) C 2 - H 18 0.00915 0.33116 119. BD*( 1) C 3 - C 4 0.01617 0.19398 120. BD*( 1) C 3 - H 15 0.01230 0.30409 121. BD*( 1) C 3 - H 16 0.00837 0.32289 122. BD*( 1) C 4 - C 5 0.02461 0.24011 123. BD*( 1) C 4 - H 13 0.01196 0.21715 124. BD*( 1) C 4 - H 14 0.01130 0.27585 125. BD*( 1) C 5 - C 6 0.02461 0.24011 126. BD*( 1) C 5 - C 9 0.01359 0.23721 127. BD*( 1) C 6 - H 7 0.01130 0.27585 128. BD*( 1) C 6 - H 8 0.01196 0.21715 129. BD*( 1) C 9 - H 10 0.00607 0.26919 130. BD*( 1) C 9 - H 11 0.00389 0.22048 131. BD*( 1) C 9 - H 12 0.00607 0.26919 ------------------------------- Total Lewis 53.26089 ( 98.6313%) Valence non-Lewis 0.67378 ( 1.2477%) Rydberg non-Lewis 0.06533 ( 0.1210%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-10\SP\RB3LYP\6-31G(d)\C7H13(1+)\BESSELMAN\23-Sep-20 15\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivit y\\C7H13(+1) 3°\\1,1\C\C,1,1.5320141\C,2,1.5320141,1,111.09197\C,3,1. 5467842,2,111.81949,1,55.22634,0\C,4,1.4704117,3,116.09801,2,-42.17836 5,0\C,1,1.5467842,2,111.81949,3,-55.22634,0\H,6,1.0966822,1,113.92274, 2,172.8853,0\H,6,1.1139068,1,108.82262,2,-71.37799,0\C,5,1.4674345,6,1 19.9411,1,151.83238,0\H,9,1.0940436,5,113.47706,6,153.91285,0\H,9,1.10 98626,5,104.33885,6,-90.946845,0\H,9,1.0940436,5,113.47706,6,24.193465 ,0\H,4,1.1139068,3,108.82262,2,71.37799,0\H,4,1.0966822,3,113.92274,2, -172.8853,0\H,3,1.0966133,2,110.30449,1,-65.264361,0\H,3,1.0934331,2,1 11.32069,1,176.48872,0\H,2,1.0984985,1,110.08352,6,66.975195,0\H,2,1.0 946943,1,109.53595,6,-176.36843,0\H,1,1.0966133,2,110.30449,3,65.26436 1,0\H,1,1.0934331,2,111.32069,3,-176.48872,0\\Version=EM64L-G09RevD.01 \State=1-A'\HF=-274.3000543\RMSD=9.268e-09\Dipole=0.8016408,0.7844532, -0.5500057\Quadrupole=1.4621672,-1.8346737,0.3725064,2.9992314,-1.4125 501,-2.0577723\PG=CS [SG(C3H3),X(C4H10)]\\@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 0 minutes 25.3 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Sep 23 12:35:48 2015.