Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379417/Gau-1736.inp" -scrdir="/scratch/webmo-13362/379417/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1737. 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 10-Jun-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=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=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------------- C6H12 2-ethyl-1-butene ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 8 A10 9 D9 0 H 7 B12 8 A11 9 D10 0 C 6 B13 1 A12 2 D11 0 H 14 B14 6 A13 1 D12 0 H 14 B15 6 A14 1 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.52996 B2 1.09544 B3 1.0957 B4 1.0957 B5 1.5177 B6 1.5177 B7 1.52996 B8 1.09544 B9 1.0957 B10 1.0957 B11 1.10129 B12 1.10129 B13 1.33682 B14 1.08535 B15 1.08535 B16 1.10129 B17 1.10129 A1 110.37943 A2 111.48275 A3 111.48275 A4 116.8433 A5 113.74573 A6 116.8433 A7 110.37943 A8 111.48275 A9 111.48275 A10 109.1416 A11 109.1416 A12 123.12714 A13 122.03299 A14 122.03299 A15 109.1416 A16 109.1416 D1 119.70446 D2 -119.70446 D3 180. D4 180. D5 180. D6 180. D7 -60.29554 D8 60.29554 D9 56.91165 D10 -56.91165 D11 0. D12 180. D13 0. D14 56.91165 D15 -56.91165 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 1.529963 3 1 0 1.026871 0.000000 1.911433 4 1 0 -0.505227 0.885597 1.931230 5 1 0 -0.505227 -0.885597 1.931230 6 6 0 -1.354163 0.000000 -0.685322 7 6 0 -1.272152 0.000000 -2.200808 8 6 0 -2.597927 0.000000 -2.964422 9 1 0 -2.415969 0.000000 -4.044642 10 1 0 -3.197804 -0.885597 -2.726897 11 1 0 -3.197804 0.885597 -2.726897 12 1 0 -0.675741 0.871681 -2.512758 13 1 0 -0.675741 -0.871681 -2.512758 14 6 0 -2.511538 0.000000 -0.016315 15 1 0 -3.470401 0.000000 -0.524810 16 1 0 -2.549481 0.000000 1.068372 17 1 0 0.567989 -0.871681 -0.361118 18 1 0 0.567989 0.871681 -0.361118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529963 0.000000 3 H 2.169802 1.095438 0.000000 4 H 2.183847 1.095697 1.769746 0.000000 5 H 2.183847 1.095697 1.769746 1.771194 0.000000 6 C 1.517704 2.596391 3.523133 2.889865 2.889865 7 C 2.542032 3.941703 4.711267 4.294904 4.294904 8 C 3.941703 5.191216 6.075618 5.397322 5.397322 9 H 4.711267 6.075618 6.879534 6.336109 6.336109 10 H 4.294904 5.397322 6.336109 5.664384 5.380346 11 H 4.294904 5.397322 6.336109 5.380346 5.664384 12 H 2.744158 4.190471 4.819978 4.447280 4.781855 13 H 2.744158 4.190471 4.819978 4.781855 4.447280 14 C 2.511591 2.949373 4.029461 2.933002 2.933002 15 H 3.509859 4.033085 5.114757 3.950781 3.950781 16 H 2.764285 2.590931 3.674378 2.389097 2.389097 17 H 1.101293 2.158385 2.476871 3.081344 2.531175 18 H 1.101293 2.158385 2.476871 2.531175 3.081344 6 7 8 9 10 6 C 0.000000 7 C 1.517704 0.000000 8 C 2.596391 1.529963 0.000000 9 H 3.523133 2.169802 1.095438 0.000000 10 H 2.889865 2.183847 1.095697 1.769746 0.000000 11 H 2.889865 2.183847 1.095697 1.769746 1.771194 12 H 2.135323 1.101293 2.158385 2.476871 3.081344 13 H 2.135323 1.101293 2.158385 2.476871 2.531175 14 C 1.336820 2.511591 2.949373 4.029461 2.933002 15 H 2.122317 2.764285 2.590931 3.674378 2.389097 16 H 2.122317 3.509859 4.033085 5.114757 3.950781 17 H 2.135323 2.744158 4.190471 4.819978 4.447280 18 H 2.135323 2.744158 4.190471 4.819978 4.781855 11 12 13 14 15 11 H 0.000000 12 H 2.531175 0.000000 13 H 3.081344 1.743362 0.000000 14 C 2.933002 3.219038 3.219038 0.000000 15 H 2.389097 3.538629 3.538629 1.085350 0.000000 16 H 3.950781 4.134637 4.134637 1.085350 1.840196 17 H 4.781855 3.035742 2.485240 3.219038 4.134637 18 H 4.447280 2.485240 3.035742 3.219038 4.134637 16 17 18 16 H 0.000000 17 H 3.538629 0.000000 18 H 3.538629 1.743362 0.000000 Stoichiometry C6H12 Framework group C2V[C2(CC),SGV(C4H4),X(H8)] Deg. of freedom 15 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.271016 -0.743887 2 6 0 0.000000 2.595608 0.021778 3 1 0 0.000000 3.439767 -0.676348 4 1 0 -0.885597 2.690173 0.660000 5 1 0 0.885597 2.690173 0.660000 6 6 0 0.000000 0.000000 0.085536 7 6 0 0.000000 -1.271016 -0.743887 8 6 0 0.000000 -2.595608 0.021778 9 1 0 0.000000 -3.439767 -0.676348 10 1 0 0.885597 -2.690173 0.660000 11 1 0 -0.885597 -2.690173 0.660000 12 1 0 -0.871681 -1.242620 -1.416354 13 1 0 0.871681 -1.242620 -1.416354 14 6 0 0.000000 0.000000 1.422356 15 1 0 0.000000 -0.920098 1.998034 16 1 0 0.000000 0.920098 1.998034 17 1 0 0.871681 1.242620 -1.416354 18 1 0 -0.871681 1.242620 -1.416354 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0612873 1.8882534 1.5898111 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 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 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 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 **** 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 **** There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 36 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.7493970905 Hartrees. NAtoms= 18 NActive= 18 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.72D-03 NBF= 46 14 18 36 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 18 36 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 (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (B1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=27154152. 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) = -235.852034539 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18664 -10.18339 -10.18338 -10.17263 -10.17263 Alpha occ. eigenvalues -- -10.16290 -0.81169 -0.75099 -0.70224 -0.64926 Alpha occ. eigenvalues -- -0.60109 -0.50830 -0.46678 -0.45434 -0.42994 Alpha occ. eigenvalues -- -0.41834 -0.39629 -0.37246 -0.35924 -0.35295 Alpha occ. eigenvalues -- -0.33585 -0.33465 -0.31571 -0.23882 Alpha virt. eigenvalues -- 0.03380 0.09250 0.12150 0.12539 0.15214 Alpha virt. eigenvalues -- 0.15573 0.16422 0.17348 0.18021 0.18951 Alpha virt. eigenvalues -- 0.19656 0.20160 0.21329 0.21910 0.27043 Alpha virt. eigenvalues -- 0.27734 0.31483 0.37555 0.48689 0.52803 Alpha virt. eigenvalues -- 0.53332 0.54835 0.57612 0.58404 0.59780 Alpha virt. eigenvalues -- 0.60168 0.65362 0.68154 0.68191 0.69293 Alpha virt. eigenvalues -- 0.71764 0.79016 0.83312 0.83546 0.85309 Alpha virt. eigenvalues -- 0.85343 0.85972 0.89816 0.90325 0.90426 Alpha virt. eigenvalues -- 0.93027 0.94867 0.96239 0.97004 0.97158 Alpha virt. eigenvalues -- 0.97808 1.03673 1.04726 1.11285 1.16992 Alpha virt. eigenvalues -- 1.24720 1.36496 1.37945 1.40116 1.53882 Alpha virt. eigenvalues -- 1.63850 1.68951 1.69219 1.74161 1.81666 Alpha virt. eigenvalues -- 1.85713 1.86480 1.91431 1.91901 1.97555 Alpha virt. eigenvalues -- 2.00197 2.08019 2.08768 2.11810 2.17048 Alpha virt. eigenvalues -- 2.26469 2.28763 2.28981 2.30508 2.33319 Alpha virt. eigenvalues -- 2.37853 2.39251 2.41710 2.49887 2.57289 Alpha virt. eigenvalues -- 2.63072 2.63651 2.93791 2.97967 4.10436 Alpha virt. eigenvalues -- 4.18229 4.21381 4.27952 4.42604 4.58218 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -10.18664 -10.18339 -10.18338 -10.17263 -10.17263 1 1 C 1S 0.03550 0.70221 0.70124 -0.00716 -0.00707 2 2S 0.00160 0.03580 0.03535 -0.00046 -0.00067 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00018 -0.00004 0.00003 -0.00016 -0.00012 5 2PZ -0.00022 -0.00010 0.00003 -0.00008 -0.00005 6 3S 0.00302 -0.01647 -0.01416 0.00309 0.00434 7 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0.00004 -0.03539 0.03535 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY -0.00007 0.00000 -0.00007 -0.00003 0.00004 71 2PZ 0.00003 -0.00005 0.00003 -0.00001 0.00002 72 3S -0.00075 -0.00312 0.00399 0.01260 -0.01226 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY -0.00026 -0.00121 0.00184 0.00092 -0.00088 75 3PZ -0.00009 0.00081 -0.00068 -0.00039 0.00017 76 4XX -0.00002 0.00008 -0.00015 0.00641 -0.00644 77 4YY 0.00001 0.00028 -0.00030 0.00650 -0.00650 78 4ZZ 0.00007 0.00020 -0.00028 0.00644 -0.00643 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00002 -0.00012 0.00011 -0.00007 0.00006 82 9 H 1S 0.00001 0.00009 -0.00010 0.00003 -0.00006 83 2S 0.00008 0.00022 0.00004 -0.00182 0.00180 84 10 H 1S 0.00003 0.00013 -0.00019 0.00000 0.00002 85 2S 0.00009 -0.00009 0.00001 -0.00194 0.00191 86 11 H 1S 0.00003 0.00013 -0.00019 0.00000 0.00002 87 2S 0.00009 -0.00009 0.00001 -0.00194 0.00191 88 12 H 1S -0.00014 -0.00014 0.00005 0.00007 -0.00016 89 2S 0.00046 -0.00233 0.00177 -0.00007 -0.00001 90 13 H 1S -0.00014 -0.00014 0.00005 0.00007 -0.00016 91 2S 0.00046 -0.00233 0.00177 -0.00007 -0.00001 92 14 C 1S 0.01765 0.00000 -0.00120 0.00000 -0.00023 93 2S 0.00030 0.00000 -0.00020 0.00000 -0.00015 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 -0.00006 0.00000 -0.00017 0.00000 96 2PZ 0.00039 0.00000 0.00007 0.00000 0.00007 97 3S 0.00524 0.00000 -0.00086 0.00000 0.00103 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00149 0.00000 0.00079 0.00000 100 3PZ -0.00234 0.00000 0.00058 0.00000 -0.00113 101 4XX -0.00030 0.00000 -0.00010 0.00000 -0.00012 102 4YY -0.00038 0.00000 0.00007 0.00000 -0.00006 103 4ZZ -0.00049 0.00000 0.00006 0.00000 0.00002 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00012 0.00000 0.00002 0.00000 107 15 H 1S -0.00011 -0.00009 0.00002 0.00008 -0.00004 108 2S 0.00003 -0.00040 -0.00017 0.00031 0.00037 109 16 H 1S -0.00011 0.00009 0.00002 -0.00008 -0.00004 110 2S 0.00003 0.00040 -0.00017 -0.00031 0.00037 111 17 H 1S -0.00014 0.00014 0.00005 -0.00007 -0.00016 112 2S 0.00046 0.00233 0.00177 0.00007 -0.00001 113 18 H 1S -0.00014 0.00014 0.00005 -0.00007 -0.00016 114 2S 0.00046 0.00233 0.00177 0.00007 -0.00001 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -10.16290 -0.81169 -0.75099 -0.70224 -0.64926 1 1 C 1S 0.00019 -0.09895 -0.10230 0.04412 0.06413 2 2S -0.00007 0.18740 0.19603 -0.08643 -0.12760 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.02954 0.04602 -0.07674 0.09880 5 2PZ -0.00005 0.02897 0.01900 0.02136 0.05320 6 3S -0.00013 0.13896 0.16869 -0.07958 -0.12527 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00042 -0.00133 0.01057 -0.01286 0.03941 9 3PZ -0.00011 0.00203 -0.00073 0.00922 0.02250 10 4XX -0.00005 -0.00267 -0.00117 -0.00116 -0.00295 11 4YY 0.00004 0.00298 -0.00006 -0.00013 0.00337 12 4ZZ 0.00003 0.00009 -0.00054 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0.11009 0.14631 84 10 H 1S 0.00004 -0.00043 -0.00652 0.21172 85 2S 0.00001 -0.00626 -0.01756 0.10734 0.14380 86 11 H 1S 0.00004 -0.00043 -0.00652 -0.00043 -0.00669 87 2S 0.00001 -0.00626 -0.01756 -0.00669 -0.02067 88 12 H 1S 0.00004 -0.00001 -0.00047 0.00000 0.00042 89 2S 0.00008 -0.00053 -0.00204 0.00036 0.00462 90 13 H 1S 0.00004 -0.00001 -0.00047 -0.00001 -0.00068 91 2S 0.00008 -0.00053 -0.00204 -0.00052 -0.00416 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00001 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00027 95 2PY 0.00000 0.00000 0.00003 0.00000 -0.00009 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 97 3S 0.00001 0.00000 0.00014 -0.00005 -0.00003 98 3PX 0.00000 0.00000 0.00000 0.00005 0.00174 99 3PY 0.00005 0.00001 0.00038 -0.00023 -0.00066 100 3PZ -0.00001 -0.00001 -0.00014 0.00012 0.00045 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00002 -0.00001 -0.00002 108 2S -0.00001 -0.00001 -0.00013 0.00023 0.00148 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 111 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00001 86 87 88 89 90 86 11 H 1S 0.21172 87 2S 0.10734 0.14380 88 12 H 1S -0.00001 -0.00068 0.21447 89 2S -0.00052 -0.00416 0.11561 0.16738 90 13 H 1S 0.00000 0.00042 -0.00045 -0.00809 0.21447 91 2S 0.00036 0.00462 -0.00809 -0.02682 0.11561 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00013 0.00000 94 2PX 0.00000 0.00027 0.00000 -0.00029 0.00000 95 2PY 0.00000 -0.00009 0.00000 0.00003 0.00000 96 2PZ 0.00000 0.00005 0.00000 0.00036 0.00000 97 3S -0.00005 -0.00003 0.00007 0.00105 0.00007 98 3PX 0.00005 0.00174 -0.00021 -0.00231 -0.00021 99 3PY -0.00023 -0.00066 -0.00004 -0.00015 -0.00004 100 3PZ 0.00012 0.00045 0.00014 0.00172 0.00014 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 103 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 106 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 107 15 H 1S -0.00001 -0.00002 0.00000 0.00001 0.00000 108 2S 0.00023 0.00148 0.00001 0.00020 0.00001 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 -0.00003 0.00000 -0.00017 0.00000 111 17 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 112 2S 0.00000 0.00001 -0.00001 -0.00072 0.00039 113 18 H 1S 0.00000 0.00000 0.00000 0.00039 0.00000 114 2S 0.00000 -0.00002 0.00039 0.00499 -0.00001 91 92 93 94 95 91 2S 0.16738 92 14 C 1S 0.00000 2.05316 93 2S 0.00013 -0.01345 0.31435 94 2PX -0.00029 0.00000 0.00000 0.34060 95 2PY 0.00003 0.00000 0.00000 0.00000 0.40960 96 2PZ 0.00036 0.00000 0.00000 0.00000 0.00000 97 3S 0.00105 -0.03138 0.22458 0.00000 0.00000 98 3PX -0.00231 0.00000 0.00000 0.15020 0.00000 99 3PY -0.00015 0.00000 0.00000 0.00000 0.08243 100 3PZ 0.00172 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 -0.00089 -0.01189 0.00000 0.00000 102 4YY -0.00001 -0.00171 0.00332 0.00000 0.00000 103 4ZZ -0.00001 -0.00152 0.00038 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 106 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00001 -0.00200 0.03217 0.00000 0.07092 108 2S 0.00020 -0.00123 0.01671 0.00000 0.04446 109 16 H 1S 0.00000 -0.00200 0.03217 0.00000 0.07092 110 2S -0.00017 -0.00123 0.01671 0.00000 0.04446 111 17 H 1S 0.00039 0.00000 0.00000 0.00000 0.00000 112 2S 0.00499 0.00000 0.00013 -0.00029 0.00003 113 18 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 114 2S -0.00072 0.00000 0.00013 -0.00029 0.00003 96 97 98 99 100 96 2PZ 0.41809 97 3S 0.00000 0.25725 98 3PX 0.00000 0.00000 0.20530 99 3PY 0.00000 0.00000 0.00000 0.05446 100 3PZ 0.09668 0.00000 0.00000 0.00000 0.07323 101 4XX 0.00000 -0.00866 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00211 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00120 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.02697 0.03442 0.00000 0.03328 0.01696 108 2S 0.01584 0.01337 0.00000 0.03066 0.01432 109 16 H 1S 0.02697 0.03442 0.00000 0.03328 0.01696 110 2S 0.01584 0.01337 0.00000 0.03066 0.01432 111 17 H 1S 0.00000 0.00007 -0.00021 -0.00004 0.00014 112 2S 0.00036 0.00105 -0.00231 -0.00015 0.00172 113 18 H 1S 0.00000 0.00007 -0.00021 -0.00004 0.00014 114 2S 0.00036 0.00105 -0.00231 -0.00015 0.00172 101 102 103 104 105 101 4XX 0.00101 102 4YY -0.00003 0.00130 103 4ZZ 0.00002 -0.00010 0.00057 104 4XY 0.00000 0.00000 0.00000 0.00001 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00054 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00069 0.00322 -0.00058 0.00000 0.00000 108 2S -0.00062 0.00254 -0.00093 0.00000 0.00000 109 16 H 1S -0.00069 0.00322 -0.00058 0.00000 0.00000 110 2S -0.00062 0.00254 -0.00093 0.00000 0.00000 111 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00001 -0.00001 0.00000 -0.00001 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 -0.00001 -0.00001 0.00000 -0.00001 106 107 108 109 110 106 4YZ 0.00180 107 15 H 1S 0.00357 0.21524 108 2S 0.00086 0.10933 0.14817 109 16 H 1S 0.00357 -0.00054 -0.00880 0.21524 110 2S 0.00086 -0.00880 -0.02893 0.10933 0.14817 111 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 112 2S -0.00001 0.00000 -0.00017 0.00001 0.00020 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 114 2S -0.00001 0.00000 -0.00017 0.00001 0.00020 111 112 113 114 111 17 H 1S 0.21447 112 2S 0.11561 0.16738 113 18 H 1S -0.00045 -0.00809 0.21447 114 2S -0.00809 -0.02682 0.11561 0.16738 Gross orbital populations: 1 1 1 C 1S 1.99212 2 2S 0.68047 3 2PX 0.71362 4 2PY 0.69335 5 2PZ 0.70293 6 3S 0.59810 7 3PX 0.33572 8 3PY 0.25173 9 3PZ 0.31759 10 4XX 0.00415 11 4YY -0.00171 12 4ZZ -0.00251 13 4XY 0.00380 14 4XZ 0.01412 15 4YZ 0.00894 16 2 C 1S 1.99187 17 2S 0.67655 18 2PX 0.71711 19 2PY 0.69651 20 2PZ 0.71117 21 3S 0.63514 22 3PX 0.35707 23 3PY 0.30522 24 3PZ 0.33246 25 4XX 0.00514 26 4YY -0.00024 27 4ZZ -0.00065 28 4XY 0.00207 29 4XZ 0.01158 30 4YZ 0.00983 31 3 H 1S 0.52720 32 2S 0.33080 33 4 H 1S 0.52666 34 2S 0.32318 35 5 H 1S 0.52666 36 2S 0.32318 37 6 C 1S 1.99196 38 2S 0.71490 39 2PX 0.55074 40 2PY 0.71013 41 2PZ 0.77119 42 3S 0.46451 43 3PX 0.36588 44 3PY 0.11947 45 3PZ 0.08669 46 4XX -0.02355 47 4YY -0.00039 48 4ZZ 0.00111 49 4XY 0.00336 50 4XZ 0.00915 51 4YZ 0.01477 52 7 C 1S 1.99212 53 2S 0.68047 54 2PX 0.71362 55 2PY 0.69335 56 2PZ 0.70293 57 3S 0.59810 58 3PX 0.33572 59 3PY 0.25173 60 3PZ 0.31759 61 4XX 0.00415 62 4YY -0.00171 63 4ZZ -0.00251 64 4XY 0.00380 65 4XZ 0.01412 66 4YZ 0.00894 67 8 C 1S 1.99187 68 2S 0.67655 69 2PX 0.71711 70 2PY 0.69651 71 2PZ 0.71117 72 3S 0.63514 73 3PX 0.35707 74 3PY 0.30522 75 3PZ 0.33246 76 4XX 0.00514 77 4YY -0.00024 78 4ZZ -0.00065 79 4XY 0.00207 80 4XZ 0.01158 81 4YZ 0.00983 82 9 H 1S 0.52720 83 2S 0.33080 84 10 H 1S 0.52666 85 2S 0.32318 86 11 H 1S 0.52666 87 2S 0.32318 88 12 H 1S 0.52824 89 2S 0.33034 90 13 H 1S 0.52824 91 2S 0.33034 92 14 C 1S 1.99169 93 2S 0.69618 94 2PX 0.58027 95 2PY 0.72998 96 2PZ 0.76213 97 3S 0.60124 98 3PX 0.49761 99 3PY 0.27764 100 3PZ 0.26150 101 4XX -0.02581 102 4YY 0.01288 103 4ZZ 0.00495 104 4XY 0.00005 105 4XZ 0.00455 106 4YZ 0.01439 107 15 H 1S 0.53093 108 2S 0.33640 109 16 H 1S 0.53093 110 2S 0.33640 111 17 H 1S 0.52824 112 2S 0.33034 113 18 H 1S 0.52824 114 2S 0.33034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064104 0.361302 -0.026883 -0.032861 -0.032861 0.390700 2 C 0.361302 5.067426 0.370260 0.377894 0.377894 -0.033754 3 H -0.026883 0.370260 0.578690 -0.030764 -0.030764 0.003361 4 H -0.032861 0.377894 -0.030764 0.570201 -0.034472 -0.003511 5 H -0.032861 0.377894 -0.030764 -0.034472 0.570201 -0.003511 6 C 0.390700 -0.033754 0.003361 -0.003511 -0.003511 4.562038 7 C -0.070277 0.004083 -0.000109 0.000046 0.000046 0.390700 8 C 0.004083 -0.000128 0.000001 0.000001 0.000001 -0.033754 9 H -0.000109 0.000001 0.000000 0.000000 0.000000 0.003361 10 H 0.000046 0.000001 0.000000 0.000000 0.000000 -0.003511 11 H 0.000046 0.000001 0.000000 0.000000 0.000000 -0.003511 12 H -0.002744 0.000029 -0.000001 -0.000015 0.000010 -0.038195 13 H -0.002744 0.000029 -0.000001 0.000010 -0.000015 -0.038195 14 C -0.056823 -0.008141 0.000432 0.001609 0.001609 0.707734 15 H 0.007160 -0.000097 -0.000003 -0.000026 -0.000026 -0.021826 16 H -0.017106 0.006702 -0.000125 0.001684 0.001684 -0.021826 17 H 0.363706 -0.036340 -0.003046 0.005410 -0.005366 -0.038195 18 H 0.363706 -0.036340 -0.003046 -0.005366 0.005410 -0.038195 7 8 9 10 11 12 1 C -0.070277 0.004083 -0.000109 0.000046 0.000046 -0.002744 2 C 0.004083 -0.000128 0.000001 0.000001 0.000001 0.000029 3 H -0.000109 0.000001 0.000000 0.000000 0.000000 -0.000001 4 H 0.000046 0.000001 0.000000 0.000000 0.000000 -0.000015 5 H 0.000046 0.000001 0.000000 0.000000 0.000000 0.000010 6 C 0.390700 -0.033754 0.003361 -0.003511 -0.003511 -0.038195 7 C 5.064104 0.361302 -0.026883 -0.032861 -0.032861 0.363706 8 C 0.361302 5.067426 0.370260 0.377894 0.377894 -0.036340 9 H -0.026883 0.370260 0.578690 -0.030764 -0.030764 -0.003046 10 H -0.032861 0.377894 -0.030764 0.570201 -0.034472 0.005410 11 H -0.032861 0.377894 -0.030764 -0.034472 0.570201 -0.005366 12 H 0.363706 -0.036340 -0.003046 0.005410 -0.005366 0.613058 13 H 0.363706 -0.036340 -0.003046 -0.005366 0.005410 -0.043458 14 C -0.056823 -0.008141 0.000432 0.001609 0.001609 0.000461 15 H -0.017106 0.006702 -0.000125 0.001684 0.001684 0.000219 16 H 0.007160 -0.000097 -0.000003 -0.000026 -0.000026 -0.000172 17 H -0.002744 0.000029 -0.000001 -0.000015 0.000010 -0.000739 18 H -0.002744 0.000029 -0.000001 0.000010 -0.000015 0.005760 13 14 15 16 17 18 1 C -0.002744 -0.056823 0.007160 -0.017106 0.363706 0.363706 2 C 0.000029 -0.008141 -0.000097 0.006702 -0.036340 -0.036340 3 H -0.000001 0.000432 -0.000003 -0.000125 -0.003046 -0.003046 4 H 0.000010 0.001609 -0.000026 0.001684 0.005410 -0.005366 5 H -0.000015 0.001609 -0.000026 0.001684 -0.005366 0.005410 6 C -0.038195 0.707734 -0.021826 -0.021826 -0.038195 -0.038195 7 C 0.363706 -0.056823 -0.017106 0.007160 -0.002744 -0.002744 8 C -0.036340 -0.008141 0.006702 -0.000097 0.000029 0.000029 9 H -0.003046 0.000432 -0.000125 -0.000003 -0.000001 -0.000001 10 H -0.005366 0.001609 0.001684 -0.000026 -0.000015 0.000010 11 H 0.005410 0.001609 0.001684 -0.000026 0.000010 -0.000015 12 H -0.043458 0.000461 0.000219 -0.000172 -0.000739 0.005760 13 H 0.613058 0.000461 0.000219 -0.000172 0.005760 -0.000739 14 C 0.000461 5.113866 0.354215 0.354215 0.000461 0.000461 15 H 0.000219 0.354215 0.582065 -0.047067 -0.000172 -0.000172 16 H -0.000172 0.354215 -0.047067 0.582065 0.000219 0.000219 17 H 0.005760 0.000461 -0.000172 0.000219 0.613058 -0.043458 18 H -0.000739 0.000461 -0.000172 0.000219 -0.043458 0.613058 Mulliken charges: 1 1 C -0.312444 2 C -0.450822 3 H 0.141996 4 H 0.150162 5 H 0.150162 6 C 0.220090 7 C -0.312444 8 C -0.450822 9 H 0.141996 10 H 0.150162 11 H 0.150162 12 H 0.141424 13 H 0.141424 14 C -0.409244 15 H 0.132673 16 H 0.132673 17 H 0.141424 18 H 0.141424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029595 2 C -0.008501 6 C 0.220090 7 C -0.029595 8 C -0.008501 14 C -0.143897 Electronic spatial extent (au): = 818.0123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5496 Tot= 0.5496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5266 YY= -38.9207 ZZ= -39.1067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0086 YY= 0.5973 ZZ= 0.4113 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.5910 XYY= 0.0000 XXY= 0.0000 XXZ= -1.8350 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7320 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.1215 YYYY= -841.7448 ZZZZ= -223.0482 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -149.8941 XXZZ= -48.8802 YYZZ= -171.5625 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.367493970905D+02 E-N=-1.017967858200D+03 KE= 2.334313870028D+02 Symmetry A1 KE= 1.452639241014D+02 Symmetry A2 KE= 4.025953423252D+00 Symmetry B1 KE= 5.932905225222D+00 Symmetry B2 KE= 7.820860425295D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.186636 15.882129 2 (B2)--O -10.183392 15.885810 3 (A1)--O -10.183376 15.884788 4 (B2)--O -10.172634 15.882628 5 (A1)--O -10.172633 15.882519 6 (A1)--O -10.162899 15.878929 7 (A1)--O -0.811690 1.394032 8 (B2)--O -0.750994 1.341413 9 (A1)--O -0.702240 1.508008 10 (A1)--O -0.649260 1.290630 11 (B2)--O -0.601085 1.381262 12 (A1)--O -0.508296 1.307584 13 (B2)--O -0.466783 0.936971 14 (B1)--O -0.454345 0.862627 15 (A2)--O -0.429938 0.927831 16 (A1)--O -0.418342 1.210238 17 (A1)--O -0.396293 1.110287 18 (B2)--O -0.372456 1.096933 19 (B1)--O -0.359239 1.015865 20 (B2)--O -0.352949 1.195903 21 (A1)--O -0.335853 1.282817 22 (A2)--O -0.334648 1.085145 23 (B2)--O -0.315714 1.383382 24 (B1)--O -0.238819 1.087961 25 (B1)--V 0.033804 1.271541 26 (A1)--V 0.092497 0.909277 27 (B2)--V 0.121496 0.969055 28 (A1)--V 0.125389 1.035024 29 (B1)--V 0.152139 0.949469 30 (B2)--V 0.155732 1.060788 31 (A1)--V 0.164219 0.947198 32 (A2)--V 0.173475 0.929777 33 (B2)--V 0.180209 0.975728 34 (A1)--V 0.189514 1.308012 35 (A2)--V 0.196557 0.925701 36 (B1)--V 0.201595 0.998405 37 (A1)--V 0.213289 1.330117 38 (B2)--V 0.219103 1.169089 39 (A1)--V 0.270434 1.864693 40 (B2)--V 0.277342 1.551618 41 (B2)--V 0.314830 1.386509 42 (A1)--V 0.375555 1.143654 43 (A1)--V 0.486886 1.683680 44 (B2)--V 0.528031 1.690018 45 (B1)--V 0.533318 1.762283 46 (A2)--V 0.548355 1.578704 47 (A1)--V 0.576119 2.187590 48 (A1)--V 0.584037 1.844044 49 (B2)--V 0.597798 2.234305 50 (B1)--V 0.601684 1.927010 51 (B2)--V 0.653625 2.581724 52 (B1)--V 0.681537 2.281832 53 (A1)--V 0.681911 2.618558 54 (A1)--V 0.692928 2.289854 55 (A2)--V 0.717641 2.152504 56 (B2)--V 0.790164 2.412161 57 (B1)--V 0.833125 2.679594 58 (A1)--V 0.835464 2.258428 59 (B2)--V 0.853094 2.731328 60 (A1)--V 0.853428 2.534742 61 (B1)--V 0.859719 2.342586 62 (A2)--V 0.898158 2.570211 63 (B2)--V 0.903248 2.665255 64 (A1)--V 0.904263 2.569299 65 (A2)--V 0.930275 2.343171 66 (A1)--V 0.948672 2.576264 67 (B2)--V 0.962394 2.452163 68 (B2)--V 0.970037 2.614405 69 (B1)--V 0.971576 2.219770 70 (A1)--V 0.978085 2.661176 71 (B2)--V 1.036726 2.338359 72 (A1)--V 1.047259 2.536410 73 (A1)--V 1.112851 2.222475 74 (A1)--V 1.169924 2.315584 75 (B2)--V 1.247205 2.352765 76 (B2)--V 1.364963 2.473786 77 (B1)--V 1.379455 2.528084 78 (A2)--V 1.401164 2.532993 79 (B2)--V 1.538821 2.689647 80 (A1)--V 1.638501 2.674257 81 (A1)--V 1.689512 2.883969 82 (A2)--V 1.692191 2.801980 83 (B2)--V 1.741610 2.892778 84 (B1)--V 1.816662 2.939507 85 (A1)--V 1.857133 3.155218 86 (B2)--V 1.864798 3.322960 87 (A1)--V 1.914306 3.200733 88 (A2)--V 1.919012 3.086183 89 (B2)--V 1.975553 3.449024 90 (B1)--V 2.001969 3.211401 91 (A1)--V 2.080195 3.354054 92 (B2)--V 2.087683 3.264336 93 (A2)--V 2.118101 3.380603 94 (A1)--V 2.170482 3.503200 95 (B1)--V 2.264688 3.586906 96 (A1)--V 2.287633 3.684815 97 (B1)--V 2.289808 3.643952 98 (B2)--V 2.305076 3.695862 99 (A2)--V 2.333186 3.665229 100 (B2)--V 2.378531 3.809253 101 (A1)--V 2.392514 3.800329 102 (A2)--V 2.417098 3.746717 103 (B1)--V 2.498868 3.776031 104 (A1)--V 2.572890 4.275216 105 (B2)--V 2.630723 4.218292 106 (A1)--V 2.636509 4.270431 107 (A1)--V 2.937913 4.816510 108 (B2)--V 2.979674 4.606615 109 (A1)--V 4.104360 10.158669 110 (A1)--V 4.182289 10.164269 111 (B2)--V 4.213810 10.273606 112 (A1)--V 4.279522 10.146500 113 (B2)--V 4.426035 10.388199 114 (A1)--V 4.582178 10.328824 Total kinetic energy from orbitals= 2.334313870028D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379417/Gau-1737.EIn" output file "/scratch/webmo-13362/379417/Gau-1737.EOu" message file "/scratch/webmo-13362/379417/Gau-1737.EMs" fchk file "/scratch/webmo-13362/379417/Gau-1737.EFC" mat. el file "/scratch/webmo-13362/379417/Gau-1737.EUF" Writing Wrt12E file "/scratch/webmo-13362/379417/Gau-1737.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 6555 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H12 2-ethyl-1-butene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18335 2 C 1 s Val( 2s) 1.03651 -0.15216 3 C 1 s Ryd( 3s) 0.00077 1.42998 4 C 1 s Ryd( 4s) 0.00004 4.34239 5 C 1 px Val( 2p) 1.23639 -0.07876 6 C 1 px Ryd( 3p) 0.00157 0.78560 7 C 1 py Val( 2p) 1.04039 -0.03390 8 C 1 py Ryd( 3p) 0.00154 0.69104 9 C 1 pz Val( 2p) 1.15525 -0.06136 10 C 1 pz Ryd( 3p) 0.00166 0.64408 11 C 1 dxy Ryd( 3d) 0.00030 1.85385 12 C 1 dxz Ryd( 3d) 0.00175 2.19878 13 C 1 dyz Ryd( 3d) 0.00078 2.27972 14 C 1 dx2y2 Ryd( 3d) 0.00113 2.26508 15 C 1 dz2 Ryd( 3d) 0.00018 1.96035 16 C 2 s Cor( 1s) 1.99999 -10.17260 17 C 2 s Val( 2s) 1.10547 -0.17830 18 C 2 s Ryd( 3s) 0.00032 1.28111 19 C 2 s Ryd( 4s) 0.00003 4.25464 20 C 2 px Val( 2p) 1.24320 -0.07465 21 C 2 px Ryd( 3p) 0.00106 0.64743 22 C 2 py Val( 2p) 1.12178 -0.05320 23 C 2 py Ryd( 3p) 0.00151 0.64190 24 C 2 pz Val( 2p) 1.20433 -0.06826 25 C 2 pz Ryd( 3p) 0.00150 0.67488 26 C 2 dxy Ryd( 3d) 0.00012 1.81778 27 C 2 dxz Ryd( 3d) 0.00153 2.17810 28 C 2 dyz Ryd( 3d) 0.00113 2.21833 29 C 2 dx2y2 Ryd( 3d) 0.00124 2.21094 30 C 2 dz2 Ryd( 3d) 0.00011 1.82371 31 H 3 s Val( 1s) 0.76265 0.10793 32 H 3 s Ryd( 2s) 0.00076 0.65811 33 H 4 s Val( 1s) 0.76798 0.10556 34 H 4 s Ryd( 2s) 0.00112 0.68670 35 H 5 s Val( 1s) 0.76798 0.10556 36 H 5 s Ryd( 2s) 0.00112 0.68670 37 C 6 s Cor( 1s) 2.00000 -10.18659 38 C 6 s Val( 2s) 0.90060 -0.06316 39 C 6 s Ryd( 3s) 0.00082 1.01975 40 C 6 s Ryd( 4s) 0.00006 4.31895 41 C 6 px Val( 2p) 0.96738 -0.08013 42 C 6 px Ryd( 3p) 0.00263 0.71380 43 C 6 py Val( 2p) 1.02845 0.00033 44 C 6 py Ryd( 3p) 0.00344 1.08753 45 C 6 pz Val( 2p) 1.09516 0.01295 46 C 6 pz Ryd( 3p) 0.00439 0.86394 47 C 6 dxy Ryd( 3d) 0.00019 1.92274 48 C 6 dxz Ryd( 3d) 0.00103 1.99618 49 C 6 dyz Ryd( 3d) 0.00085 2.40130 50 C 6 dx2y2 Ryd( 3d) 0.00061 2.20852 51 C 6 dz2 Ryd( 3d) 0.00076 2.46796 52 C 7 s Cor( 1s) 1.99999 -10.18335 53 C 7 s Val( 2s) 1.03651 -0.15216 54 C 7 s Ryd( 3s) 0.00077 1.42998 55 C 7 s Ryd( 4s) 0.00004 4.34239 56 C 7 px Val( 2p) 1.23639 -0.07876 57 C 7 px Ryd( 3p) 0.00157 0.78560 58 C 7 py Val( 2p) 1.04039 -0.03390 59 C 7 py Ryd( 3p) 0.00154 0.69104 60 C 7 pz Val( 2p) 1.15525 -0.06136 61 C 7 pz Ryd( 3p) 0.00166 0.64408 62 C 7 dxy Ryd( 3d) 0.00030 1.85385 63 C 7 dxz Ryd( 3d) 0.00175 2.19878 64 C 7 dyz Ryd( 3d) 0.00078 2.27972 65 C 7 dx2y2 Ryd( 3d) 0.00113 2.26508 66 C 7 dz2 Ryd( 3d) 0.00018 1.96035 67 C 8 s Cor( 1s) 1.99999 -10.17260 68 C 8 s Val( 2s) 1.10547 -0.17830 69 C 8 s Ryd( 3s) 0.00032 1.28111 70 C 8 s Ryd( 4s) 0.00003 4.25464 71 C 8 px Val( 2p) 1.24320 -0.07465 72 C 8 px Ryd( 3p) 0.00106 0.64743 73 C 8 py Val( 2p) 1.12178 -0.05320 74 C 8 py Ryd( 3p) 0.00151 0.64190 75 C 8 pz Val( 2p) 1.20433 -0.06826 76 C 8 pz Ryd( 3p) 0.00150 0.67488 77 C 8 dxy Ryd( 3d) 0.00012 1.81778 78 C 8 dxz Ryd( 3d) 0.00153 2.17810 79 C 8 dyz Ryd( 3d) 0.00113 2.21833 80 C 8 dx2y2 Ryd( 3d) 0.00124 2.21094 81 C 8 dz2 Ryd( 3d) 0.00011 1.82371 82 H 9 s Val( 1s) 0.76265 0.10793 83 H 9 s Ryd( 2s) 0.00076 0.65811 84 H 10 s Val( 1s) 0.76798 0.10556 85 H 10 s Ryd( 2s) 0.00112 0.68670 86 H 11 s Val( 1s) 0.76798 0.10556 87 H 11 s Ryd( 2s) 0.00112 0.68670 88 H 12 s Val( 1s) 0.75886 0.09880 89 H 12 s Ryd( 2s) 0.00172 0.68704 90 H 13 s Val( 1s) 0.75886 0.09880 91 H 13 s Ryd( 2s) 0.00172 0.68704 92 C 14 s Cor( 1s) 2.00000 -10.16288 93 C 14 s Val( 2s) 1.03992 -0.10576 94 C 14 s Ryd( 3s) 0.00038 1.39420 95 C 14 s Ryd( 4s) 0.00003 3.74124 96 C 14 px Val( 2p) 1.05702 -0.09615 97 C 14 px Ryd( 3p) 0.00113 0.60388 98 C 14 py Val( 2p) 1.21473 -0.03308 99 C 14 py Ryd( 3p) 0.00261 1.04510 100 C 14 pz Val( 2p) 1.13898 0.00588 101 C 14 pz Ryd( 3p) 0.00237 0.60248 102 C 14 dxy Ryd( 3d) 0.00001 1.70870 103 C 14 dxz Ryd( 3d) 0.00072 1.95322 104 C 14 dyz Ryd( 3d) 0.00127 2.30870 105 C 14 dx2y2 Ryd( 3d) 0.00110 2.05407 106 C 14 dz2 Ryd( 3d) 0.00088 2.39589 107 H 15 s Val( 1s) 0.78110 0.11458 108 H 15 s Ryd( 2s) 0.00083 0.69606 109 H 16 s Val( 1s) 0.78110 0.11458 110 H 16 s Ryd( 2s) 0.00083 0.69606 111 H 17 s Val( 1s) 0.75886 0.09880 112 H 17 s Ryd( 2s) 0.00172 0.68704 113 H 18 s Val( 1s) 0.75886 0.09880 114 H 18 s Ryd( 2s) 0.00172 0.68704 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.47826 1.99999 4.46855 0.00972 6.47826 C 2 -0.68330 1.99999 4.67478 0.00853 6.68330 H 3 0.23659 0.00000 0.76265 0.00076 0.76341 H 4 0.23091 0.00000 0.76798 0.00112 0.76909 H 5 0.23091 0.00000 0.76798 0.00112 0.76909 C 6 -0.00637 2.00000 3.99160 0.01477 6.00637 C 7 -0.47826 1.99999 4.46855 0.00972 6.47826 C 8 -0.68330 1.99999 4.67478 0.00853 6.68330 H 9 0.23659 0.00000 0.76265 0.00076 0.76341 H 10 0.23091 0.00000 0.76798 0.00112 0.76909 H 11 0.23091 0.00000 0.76798 0.00112 0.76909 H 12 0.23941 0.00000 0.75886 0.00172 0.76059 H 13 0.23941 0.00000 0.75886 0.00172 0.76059 C 14 -0.46112 2.00000 4.45063 0.01049 6.46112 H 15 0.21808 0.00000 0.78110 0.00083 0.78192 H 16 0.21808 0.00000 0.78110 0.00083 0.78192 H 17 0.23941 0.00000 0.75886 0.00172 0.76059 H 18 0.23941 0.00000 0.75886 0.00172 0.76059 ==================================================================== * Total * 0.00000 11.99997 35.92374 0.07629 48.00000 Natural Population --------------------------------------------------------- Core 11.99997 ( 99.9998% of 12) Valence 35.92374 ( 99.7882% of 36) Natural Minimal Basis 47.92371 ( 99.8411% of 48) Natural Rydberg Basis 0.07629 ( 0.1589% of 48) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.04)2p( 3.43) C 2 [core]2s( 1.11)2p( 3.57) H 3 1s( 0.76) H 4 1s( 0.77) H 5 1s( 0.77) C 6 [core]2s( 0.90)2p( 3.09)3p( 0.01) C 7 [core]2s( 1.04)2p( 3.43) C 8 [core]2s( 1.11)2p( 3.57) H 9 1s( 0.76) H 10 1s( 0.77) H 11 1s( 0.77) H 12 1s( 0.76) H 13 1s( 0.76) C 14 [core]2s( 1.04)2p( 3.41)3p( 0.01) H 15 1s( 0.78) H 16 1s( 0.78) H 17 1s( 0.76) H 18 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 47.68873 0.31127 6 18 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99997 (100.000% of 12) Valence Lewis 35.68876 ( 99.135% of 36) ================== ============================= Total Lewis 47.68873 ( 99.352% of 48) ----------------------------------------------------- Valence non-Lewis 0.26247 ( 0.547% of 48) Rydberg non-Lewis 0.04880 ( 0.102% of 48) ================== ============================= Total non-Lewis 0.31127 ( 0.648% of 48) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99115) BD ( 1) C 1- C 2 ( 50.62%) 0.7115* C 1 s( 27.96%)p 2.58( 72.00%)d 0.00( 0.04%) 0.0000 0.5285 -0.0158 -0.0010 0.0000 0.0000 0.7230 0.0115 0.4439 -0.0075 0.0000 0.0000 0.0163 -0.0133 -0.0018 ( 49.38%) 0.7027* C 2 s( 28.50%)p 2.51( 71.45%)d 0.00( 0.05%) 0.0000 0.5337 -0.0109 0.0026 0.0000 0.0000 -0.7364 -0.0009 -0.4148 -0.0156 0.0000 0.0000 0.0166 -0.0151 -0.0030 8. (1.97844) BD ( 1) C 1- C 6 ( 50.11%) 0.7079* C 1 s( 28.26%)p 2.54( 71.68%)d 0.00( 0.05%) 0.0000 0.5316 -0.0073 -0.0015 0.0000 0.0000 -0.6898 -0.0036 0.4909 -0.0010 0.0000 0.0000 -0.0189 -0.0137 -0.0013 ( 49.89%) 0.7063* C 6 s( 30.97%)p 2.23( 68.98%)d 0.00( 0.05%) 0.0000 0.5565 0.0071 0.0009 0.0000 0.0000 0.7069 -0.0076 -0.4359 0.0041 0.0000 0.0000 -0.0160 -0.0158 0.0012 9. (1.97161) BD ( 1) C 1- H 17 ( 62.01%) 0.7875* C 1 s( 21.91%)p 3.56( 78.01%)d 0.00( 0.09%) 0.0000 0.4679 0.0101 0.0012 0.7066 -0.0089 -0.0167 0.0075 -0.5295 -0.0025 -0.0026 -0.0246 0.0012 0.0160 0.0014 ( 37.99%) 0.6163* H 17 s(100.00%) 1.0000 0.0032 10. (1.97161) BD ( 1) C 1- H 18 ( 62.01%) 0.7875* C 1 s( 21.91%)p 3.56( 78.01%)d 0.00( 0.09%) 0.0000 0.4679 0.0101 0.0012 -0.7066 0.0089 -0.0167 0.0075 -0.5295 -0.0025 0.0026 0.0246 0.0012 0.0160 0.0014 ( 37.99%) 0.6163* H 18 s(100.00%) 1.0000 0.0032 11. (1.98955) BD ( 1) C 2- H 3 ( 61.81%) 0.7862* C 2 s( 23.87%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 0.4886 0.0004 -0.0009 0.0000 0.0000 0.6687 0.0033 -0.5596 0.0140 0.0000 0.0000 -0.0249 -0.0146 0.0044 ( 38.19%) 0.6180* H 3 s(100.00%) 1.0000 0.0002 12. (1.99092) BD ( 1) C 2- H 4 ( 61.68%) 0.7853* C 2 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 0.4879 0.0043 -0.0007 -0.7067 0.0033 0.0679 0.0159 0.5067 0.0000 -0.0026 -0.0238 0.0022 0.0166 -0.0002 ( 38.32%) 0.6191* H 4 s(100.00%) 1.0000 0.0014 13. (1.99092) BD ( 1) C 2- H 5 ( 61.68%) 0.7853* C 2 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 0.4879 0.0043 -0.0007 0.7067 -0.0033 0.0679 0.0159 0.5067 0.0000 0.0026 0.0238 0.0022 0.0166 -0.0002 ( 38.32%) 0.6191* H 5 s(100.00%) 1.0000 0.0014 14. (1.97844) BD ( 1) C 6- C 7 ( 49.89%) 0.7063* C 6 s( 30.97%)p 2.23( 68.98%)d 0.00( 0.05%) 0.0000 0.5565 0.0071 0.0009 0.0000 0.0000 -0.7069 0.0076 -0.4359 0.0041 0.0000 0.0000 0.0160 -0.0158 0.0012 ( 50.11%) 0.7079* C 7 s( 28.26%)p 2.54( 71.68%)d 0.00( 0.05%) 0.0000 0.5316 -0.0073 -0.0015 0.0000 0.0000 0.6898 0.0036 0.4909 -0.0010 0.0000 0.0000 0.0189 -0.0137 -0.0013 15. (1.98607) BD ( 1) C 6- C 14 ( 51.35%) 0.7166* C 6 s( 37.98%)p 1.63( 61.97%)d 0.00( 0.06%) 0.0000 0.6161 -0.0143 -0.0018 0.0000 0.0000 0.0000 0.0000 0.7866 0.0291 0.0000 0.0000 0.0000 -0.0016 0.0235 ( 48.65%) 0.6975* C 14 s( 39.88%)p 1.51( 60.03%)d 0.00( 0.09%) 0.0000 0.6313 -0.0136 0.0015 0.0000 0.0000 0.0000 0.0000 -0.7743 -0.0271 0.0000 0.0000 0.0000 -0.0031 0.0296 16. (1.96468) BD ( 2) C 6- C 14 ( 47.62%) 0.6901* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.0000 0.0000 0.0000 ( 52.38%) 0.7238* C 14 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0267 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0264 0.0000 0.0000 0.0000 17. (1.99115) BD ( 1) C 7- C 8 ( 50.62%) 0.7115* C 7 s( 27.96%)p 2.58( 72.00%)d 0.00( 0.04%) 0.0000 0.5285 -0.0158 -0.0010 0.0000 0.0000 -0.7230 -0.0115 0.4439 -0.0075 0.0000 0.0000 -0.0163 -0.0133 -0.0018 ( 49.38%) 0.7027* C 8 s( 28.50%)p 2.51( 71.45%)d 0.00( 0.05%) 0.0000 0.5337 -0.0109 0.0026 0.0000 0.0000 0.7364 0.0009 -0.4148 -0.0156 0.0000 0.0000 -0.0166 -0.0151 -0.0030 18. (1.97161) BD ( 1) C 7- H 12 ( 62.01%) 0.7875* C 7 s( 21.91%)p 3.56( 78.01%)d 0.00( 0.09%) 0.0000 0.4679 0.0101 0.0012 -0.7066 0.0089 0.0167 -0.0075 -0.5295 -0.0025 -0.0026 0.0246 -0.0012 0.0160 0.0014 ( 37.99%) 0.6163* H 12 s(100.00%) 1.0000 0.0032 19. (1.97161) BD ( 1) C 7- H 13 ( 62.01%) 0.7875* C 7 s( 21.91%)p 3.56( 78.01%)d 0.00( 0.09%) 0.0000 0.4679 0.0101 0.0012 0.7066 -0.0089 0.0167 -0.0075 -0.5295 -0.0025 0.0026 -0.0246 -0.0012 0.0160 0.0014 ( 37.99%) 0.6163* H 13 s(100.00%) 1.0000 0.0032 20. (1.98955) BD ( 1) C 8- H 9 ( 61.81%) 0.7862* C 8 s( 23.87%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 0.4886 0.0004 -0.0009 0.0000 0.0000 -0.6687 -0.0033 -0.5596 0.0140 0.0000 0.0000 0.0249 -0.0146 0.0044 ( 38.19%) 0.6180* H 9 s(100.00%) 1.0000 0.0002 21. (1.99092) BD ( 1) C 8- H 10 ( 61.68%) 0.7853* C 8 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 0.4879 0.0043 -0.0007 0.7067 -0.0033 -0.0679 -0.0159 0.5067 0.0000 -0.0026 0.0238 -0.0022 0.0166 -0.0002 ( 38.32%) 0.6191* H 10 s(100.00%) 1.0000 0.0014 22. (1.99092) BD ( 1) C 8- H 11 ( 61.68%) 0.7853* C 8 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 0.4879 0.0043 -0.0007 -0.7067 0.0033 -0.0679 -0.0159 0.5067 0.0000 0.0026 -0.0238 -0.0022 0.0166 -0.0002 ( 38.32%) 0.6191* H 11 s(100.00%) 1.0000 0.0014 23. (1.98480) BD ( 1) C 14- H 15 ( 60.92%) 0.7805* C 14 s( 30.02%)p 2.33( 69.88%)d 0.00( 0.09%) 0.0000 0.5479 0.0056 -0.0007 0.0000 0.0000 -0.7067 0.0100 0.4459 0.0213 0.0000 0.0000 -0.0210 -0.0213 -0.0018 ( 39.08%) 0.6252* H 15 s(100.00%) 1.0000 0.0016 24. (1.98480) BD ( 1) C 14- H 16 ( 60.92%) 0.7805* C 14 s( 30.02%)p 2.33( 69.88%)d 0.00( 0.09%) 0.0000 0.5479 0.0056 -0.0007 0.0000 0.0000 0.7067 -0.0100 0.4459 0.0213 0.0000 0.0000 0.0210 -0.0213 -0.0018 ( 39.08%) 0.6252* H 16 s(100.00%) 1.0000 0.0016 ---------------- non-Lewis ---------------------------------------------------- 25. (0.00596) BD*( 1) C 1- C 2 ( 49.38%) 0.7027* C 1 s( 27.96%)p 2.58( 72.00%)d 0.00( 0.04%) 0.0000 -0.5285 0.0158 0.0010 0.0000 0.0000 -0.7230 -0.0115 -0.4439 0.0075 0.0000 0.0000 -0.0163 0.0133 0.0018 ( 50.62%) -0.7115* C 2 s( 28.50%)p 2.51( 71.45%)d 0.00( 0.05%) 0.0000 -0.5337 0.0109 -0.0026 0.0000 0.0000 0.7364 0.0009 0.4148 0.0156 0.0000 0.0000 -0.0166 0.0151 0.0030 26. (0.02554) BD*( 1) C 1- C 6 ( 49.89%) 0.7063* C 1 s( 28.26%)p 2.54( 71.68%)d 0.00( 0.05%) 0.0000 -0.5316 0.0073 0.0015 0.0000 0.0000 0.6898 0.0036 -0.4909 0.0010 0.0000 0.0000 0.0189 0.0137 0.0013 ( 50.11%) -0.7079* C 6 s( 30.97%)p 2.23( 68.98%)d 0.00( 0.05%) 0.0000 -0.5565 -0.0071 -0.0009 0.0000 0.0000 -0.7069 0.0076 0.4359 -0.0041 0.0000 0.0000 0.0160 0.0158 -0.0012 27. (0.01599) BD*( 1) C 1- H 17 ( 37.99%) 0.6163* C 1 s( 21.91%)p 3.56( 78.01%)d 0.00( 0.09%) 0.0000 -0.4679 -0.0101 -0.0012 -0.7066 0.0089 0.0167 -0.0075 0.5295 0.0025 0.0026 0.0246 -0.0012 -0.0160 -0.0014 ( 62.01%) -0.7875* H 17 s(100.00%) -1.0000 -0.0032 28. (0.01599) BD*( 1) C 1- H 18 ( 37.99%) 0.6163* C 1 s( 21.91%)p 3.56( 78.01%)d 0.00( 0.09%) 0.0000 -0.4679 -0.0101 -0.0012 0.7066 -0.0089 0.0167 -0.0075 0.5295 0.0025 -0.0026 -0.0246 -0.0012 -0.0160 -0.0014 ( 62.01%) -0.7875* H 18 s(100.00%) -1.0000 -0.0032 29. (0.00458) BD*( 1) C 2- H 3 ( 38.19%) 0.6180* C 2 s( 23.87%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4886 -0.0004 0.0009 0.0000 0.0000 -0.6687 -0.0033 0.5596 -0.0140 0.0000 0.0000 0.0249 0.0146 -0.0044 ( 61.81%) -0.7862* H 3 s(100.00%) -1.0000 -0.0002 30. (0.00805) BD*( 1) C 2- H 4 ( 38.32%) 0.6191* C 2 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 -0.4879 -0.0043 0.0007 0.7067 -0.0033 -0.0679 -0.0159 -0.5067 0.0000 0.0026 0.0238 -0.0022 -0.0166 0.0002 ( 61.68%) -0.7853* H 4 s(100.00%) -1.0000 -0.0014 31. (0.00805) BD*( 1) C 2- H 5 ( 38.32%) 0.6191* C 2 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 -0.4879 -0.0043 0.0007 -0.7067 0.0033 -0.0679 -0.0159 -0.5067 0.0000 -0.0026 -0.0238 -0.0022 -0.0166 0.0002 ( 61.68%) -0.7853* H 5 s(100.00%) -1.0000 -0.0014 32. (0.02554) BD*( 1) C 6- C 7 ( 50.11%) 0.7079* C 6 s( 30.97%)p 2.23( 68.98%)d 0.00( 0.05%) 0.0000 0.5565 0.0071 0.0009 0.0000 0.0000 -0.7069 0.0076 -0.4359 0.0041 0.0000 0.0000 0.0160 -0.0158 0.0012 ( 49.89%) -0.7063* C 7 s( 28.26%)p 2.54( 71.68%)d 0.00( 0.05%) 0.0000 0.5316 -0.0073 -0.0015 0.0000 0.0000 0.6898 0.0036 0.4909 -0.0010 0.0000 0.0000 0.0189 -0.0137 -0.0013 33. (0.01450) BD*( 1) C 6- C 14 ( 48.65%) 0.6975* C 6 s( 37.98%)p 1.63( 61.97%)d 0.00( 0.06%) 0.0000 -0.6161 0.0143 0.0018 0.0000 0.0000 0.0000 0.0000 -0.7866 -0.0291 0.0000 0.0000 0.0000 0.0016 -0.0235 ( 51.35%) -0.7166* C 14 s( 39.88%)p 1.51( 60.03%)d 0.00( 0.09%) 0.0000 -0.6313 0.0136 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7743 0.0271 0.0000 0.0000 0.0000 0.0031 -0.0296 34. (0.06189) BD*( 2) C 6- C 14 ( 52.38%) 0.7238* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.0000 0.0000 0.0000 ( 47.62%) -0.6901* C 14 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0267 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0264 0.0000 0.0000 0.0000 35. (0.00596) BD*( 1) C 7- C 8 ( 49.38%) 0.7027* C 7 s( 27.96%)p 2.58( 72.00%)d 0.00( 0.04%) 0.0000 -0.5285 0.0158 0.0010 0.0000 0.0000 0.7230 0.0115 -0.4439 0.0075 0.0000 0.0000 0.0163 0.0133 0.0018 ( 50.62%) -0.7115* C 8 s( 28.50%)p 2.51( 71.45%)d 0.00( 0.05%) 0.0000 -0.5337 0.0109 -0.0026 0.0000 0.0000 -0.7364 -0.0009 0.4148 0.0156 0.0000 0.0000 0.0166 0.0151 0.0030 36. (0.01599) BD*( 1) C 7- H 12 ( 37.99%) 0.6163* C 7 s( 21.91%)p 3.56( 78.01%)d 0.00( 0.09%) 0.0000 -0.4679 -0.0101 -0.0012 0.7066 -0.0089 -0.0167 0.0075 0.5295 0.0025 0.0026 -0.0246 0.0012 -0.0160 -0.0014 ( 62.01%) -0.7875* H 12 s(100.00%) -1.0000 -0.0032 37. (0.01599) BD*( 1) C 7- H 13 ( 37.99%) 0.6163* C 7 s( 21.91%)p 3.56( 78.01%)d 0.00( 0.09%) 0.0000 -0.4679 -0.0101 -0.0012 -0.7066 0.0089 -0.0167 0.0075 0.5295 0.0025 -0.0026 0.0246 0.0012 -0.0160 -0.0014 ( 62.01%) -0.7875* H 13 s(100.00%) -1.0000 -0.0032 38. (0.00458) BD*( 1) C 8- H 9 ( 38.19%) 0.6180* C 8 s( 23.87%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4886 -0.0004 0.0009 0.0000 0.0000 0.6687 0.0033 0.5596 -0.0140 0.0000 0.0000 -0.0249 0.0146 -0.0044 ( 61.81%) -0.7862* H 9 s(100.00%) -1.0000 -0.0002 39. (0.00805) BD*( 1) C 8- H 10 ( 38.32%) 0.6191* C 8 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 -0.4879 -0.0043 0.0007 -0.7067 0.0033 0.0679 0.0159 -0.5067 0.0000 0.0026 -0.0238 0.0022 -0.0166 0.0002 ( 61.68%) -0.7853* H 10 s(100.00%) -1.0000 -0.0014 40. (0.00805) BD*( 1) C 8- H 11 ( 38.32%) 0.6191* C 8 s( 23.81%)p 3.20( 76.10%)d 0.00( 0.09%) 0.0000 -0.4879 -0.0043 0.0007 0.7067 -0.0033 0.0679 0.0159 -0.5067 0.0000 -0.0026 0.0238 0.0022 -0.0166 0.0002 ( 61.68%) -0.7853* H 11 s(100.00%) -1.0000 -0.0014 41. (0.00888) BD*( 1) C 14- H 15 ( 39.08%) 0.6252* C 14 s( 30.02%)p 2.33( 69.88%)d 0.00( 0.09%) 0.0000 -0.5479 -0.0056 0.0007 0.0000 0.0000 0.7067 -0.0100 -0.4459 -0.0213 0.0000 0.0000 0.0210 0.0213 0.0018 ( 60.92%) -0.7805* H 15 s(100.00%) -1.0000 -0.0016 42. (0.00888) BD*( 1) C 14- H 16 ( 39.08%) 0.6252* C 14 s( 30.02%)p 2.33( 69.88%)d 0.00( 0.09%) 0.0000 -0.5479 -0.0056 0.0007 0.0000 0.0000 -0.7067 0.0100 -0.4459 -0.0213 0.0000 0.0000 -0.0210 0.0213 0.0018 ( 60.92%) -0.7805* H 16 s(100.00%) -1.0000 -0.0016 43. (0.00252) RY ( 1) C 1 s( 1.66%)p54.07( 89.65%)d 5.24( 8.69%) 0.0000 -0.0010 0.1274 -0.0186 0.0000 0.0000 0.0011 0.5705 0.0118 0.7555 0.0000 0.0000 -0.0989 0.1795 0.2120 44. (0.00179) RY ( 2) C 1 s( 0.00%)p 1.00( 80.92%)d 0.24( 19.08%) 0.0000 0.0000 0.0000 0.0000 0.0262 0.8992 0.0000 0.0000 0.0000 0.0000 0.1451 0.4120 0.0000 0.0000 0.0000 45. (0.00080) RY ( 3) C 1 s( 0.60%)p99.99( 72.59%)d44.58( 26.80%) 0.0000 0.0114 0.0736 0.0216 0.0000 0.0000 0.0025 -0.7310 0.0098 0.4375 0.0000 0.0000 0.3273 0.3078 0.2573 46. (0.00034) RY ( 4) C 1 s( 0.00%)p 1.00( 0.92%)d99.99( 99.08%) 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0952 0.0000 0.0000 0.0000 0.0000 0.8558 -0.5082 0.0000 0.0000 0.0000 47. (0.00021) RY ( 5) C 1 s( 84.06%)p 0.07( 5.63%)d 0.12( 10.31%) 0.0000 -0.0003 0.8765 -0.2691 0.0000 0.0000 -0.0037 0.1132 0.0217 -0.2075 0.0000 0.0000 0.3068 0.0836 -0.0446 48. (0.00004) RY ( 6) C 1 s( 17.70%)p 0.92( 16.35%)d 3.73( 65.95%) 49. (0.00003) RY ( 7) C 1 s( 42.09%)p 0.16( 6.55%)d 1.22( 51.35%) 50. (0.00000) RY ( 8) C 1 s( 23.62%)p 0.05( 1.19%)d 3.18( 75.19%) 51. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 18.28%)d 4.47( 81.72%) 52. (0.00000) RY (10) C 1 s( 30.24%)p 0.27( 8.21%)d 2.04( 61.55%) 53. (0.00196) RY ( 1) C 2 s( 1.73%)p52.23( 90.41%)d 4.54( 7.86%) 0.0000 -0.0116 0.1305 0.0120 0.0000 0.0000 0.0141 0.6421 -0.0181 -0.7009 0.0000 0.0000 0.1791 0.1624 0.1420 54. (0.00131) RY ( 2) C 2 s( 0.00%)p 1.00( 80.16%)d 0.25( 19.84%) 0.0000 0.0000 0.0000 0.0000 0.0168 0.8952 0.0000 0.0000 0.0000 0.0000 -0.2817 -0.3451 0.0000 0.0000 0.0000 55. (0.00023) RY ( 3) C 2 s( 32.40%)p 1.57( 50.89%)d 0.52( 16.71%) 0.0000 -0.0076 0.5676 0.0423 0.0000 0.0000 -0.0197 0.5506 -0.0028 0.4531 0.0000 0.0000 -0.1688 -0.2651 -0.2614 56. (0.00014) RY ( 4) C 2 s( 39.49%)p 1.10( 43.59%)d 0.43( 16.92%) 0.0000 0.0083 0.5335 0.3320 0.0000 0.0000 0.0107 -0.4762 0.0104 -0.4570 0.0000 0.0000 0.0017 -0.2799 -0.3015 57. (0.00002) RY ( 5) C 2 s( 0.00%)p 1.00( 8.72%)d10.47( 91.28%) 58. (0.00001) RY ( 6) C 2 s( 4.18%)p 0.74( 3.10%)d22.16( 92.72%) 59. (0.00001) RY ( 7) C 2 s( 31.07%)p 0.21( 6.56%)d 2.01( 62.37%) 60. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 11.24%)d 7.90( 88.76%) 61. (0.00000) RY ( 9) C 2 s( 61.42%)p 0.08( 4.85%)d 0.55( 33.73%) 62. (0.00000) RY (10) C 2 s( 29.72%)p 0.03( 0.79%)d 2.34( 69.49%) 63. (0.00076) RY ( 1) H 3 s(100.00%) -0.0002 1.0000 64. (0.00112) RY ( 1) H 4 s(100.00%) -0.0014 1.0000 65. (0.00112) RY ( 1) H 5 s(100.00%) -0.0014 1.0000 66. (0.00410) RY ( 1) C 6 s( 9.16%)p 9.78( 89.51%)d 0.15( 1.33%) 0.0000 0.0213 0.3010 0.0226 0.0000 0.0000 0.0000 0.0000 0.0212 -0.9459 0.0000 0.0000 0.0000 0.0672 0.0939 67. (0.00379) RY ( 2) C 6 s( 0.00%)p 1.00( 89.89%)d 0.11( 10.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0174 0.9480 0.0000 0.0000 0.0000 0.0000 0.3179 0.0000 0.0000 68. (0.00308) RY ( 3) C 6 s( 0.00%)p 1.00( 83.23%)d 0.20( 16.77%) 0.0000 0.0000 0.0000 0.0000 0.0312 0.9118 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4095 0.0000 0.0000 0.0000 69. (0.00038) RY ( 4) C 6 s( 15.06%)p 0.01( 0.08%)d 5.64( 84.87%) 0.0000 -0.0003 0.3844 -0.0529 0.0000 0.0000 0.0000 0.0000 0.0261 0.0098 0.0000 0.0000 0.0000 -0.6101 -0.6902 70. (0.00019) RY ( 5) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 71. (0.00016) RY ( 6) C 6 s( 80.10%)p 0.08( 6.77%)d 0.16( 13.13%) 0.0000 -0.0085 0.7247 -0.5251 0.0000 0.0000 0.0000 0.0000 -0.0010 0.2603 0.0000 0.0000 0.0000 0.1193 0.3421 72. (0.00004) RY ( 7) C 6 s( 0.00%)p 1.00( 10.16%)d 8.85( 89.84%) 73. (0.00001) RY ( 8) C 6 s( 92.18%)p 0.04( 3.66%)d 0.05( 4.16%) 74. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 16.85%)d 4.94( 83.15%) 75. (0.00000) RY (10) C 6 s( 3.59%)p 0.00( 0.00%)d26.85( 96.41%) 76. (0.00252) RY ( 1) C 7 s( 1.66%)p54.07( 89.65%)d 5.24( 8.69%) 0.0000 -0.0010 0.1274 -0.0186 0.0000 0.0000 -0.0011 -0.5705 0.0118 0.7555 0.0000 0.0000 0.0989 0.1795 0.2120 77. (0.00179) RY ( 2) C 7 s( 0.00%)p 1.00( 80.92%)d 0.24( 19.08%) 0.0000 0.0000 0.0000 0.0000 0.0262 0.8992 0.0000 0.0000 0.0000 0.0000 -0.1451 0.4120 0.0000 0.0000 0.0000 78. (0.00080) RY ( 3) C 7 s( 0.60%)p99.99( 72.59%)d44.58( 26.80%) 0.0000 0.0114 0.0736 0.0216 0.0000 0.0000 -0.0025 0.7310 0.0098 0.4375 0.0000 0.0000 -0.3273 0.3078 0.2573 79. (0.00034) RY ( 4) C 7 s( 0.00%)p 1.00( 0.92%)d99.99( 99.08%) 0.0000 0.0000 0.0000 0.0000 0.0133 -0.0952 0.0000 0.0000 0.0000 0.0000 0.8558 0.5082 0.0000 0.0000 0.0000 80. (0.00021) RY ( 5) C 7 s( 84.06%)p 0.07( 5.63%)d 0.12( 10.31%) 0.0000 -0.0003 0.8765 -0.2691 0.0000 0.0000 0.0037 -0.1132 0.0217 -0.2075 0.0000 0.0000 -0.3068 0.0836 -0.0446 81. (0.00004) RY ( 6) C 7 s( 17.70%)p 0.92( 16.35%)d 3.73( 65.95%) 82. (0.00003) RY ( 7) C 7 s( 42.09%)p 0.16( 6.55%)d 1.22( 51.35%) 83. (0.00000) RY ( 8) C 7 s( 23.62%)p 0.05( 1.19%)d 3.18( 75.19%) 84. (0.00000) RY ( 9) C 7 s( 0.00%)p 1.00( 18.28%)d 4.47( 81.72%) 85. (0.00000) RY (10) C 7 s( 30.24%)p 0.27( 8.21%)d 2.04( 61.55%) 86. (0.00196) RY ( 1) C 8 s( 1.73%)p52.23( 90.41%)d 4.54( 7.86%) 0.0000 -0.0116 0.1305 0.0120 0.0000 0.0000 -0.0141 -0.6421 -0.0181 -0.7009 0.0000 0.0000 -0.1791 0.1624 0.1420 87. (0.00131) RY ( 2) C 8 s( 0.00%)p 1.00( 80.16%)d 0.25( 19.84%) 0.0000 0.0000 0.0000 0.0000 0.0168 0.8952 0.0000 0.0000 0.0000 0.0000 0.2817 -0.3451 0.0000 0.0000 0.0000 88. (0.00023) RY ( 3) C 8 s( 32.40%)p 1.57( 50.89%)d 0.52( 16.71%) 0.0000 -0.0076 0.5676 0.0423 0.0000 0.0000 0.0197 -0.5506 -0.0028 0.4531 0.0000 0.0000 0.1688 -0.2651 -0.2614 89. (0.00014) RY ( 4) C 8 s( 39.49%)p 1.10( 43.59%)d 0.43( 16.92%) 0.0000 0.0083 0.5335 0.3320 0.0000 0.0000 -0.0107 0.4762 0.0104 -0.4570 0.0000 0.0000 -0.0017 -0.2799 -0.3015 90. (0.00002) RY ( 5) C 8 s( 0.00%)p 1.00( 8.72%)d10.47( 91.28%) 91. (0.00001) RY ( 6) C 8 s( 4.18%)p 0.74( 3.10%)d22.16( 92.72%) 92. (0.00001) RY ( 7) C 8 s( 31.07%)p 0.21( 6.56%)d 2.01( 62.37%) 93. (0.00000) RY ( 8) C 8 s( 0.00%)p 1.00( 11.24%)d 7.90( 88.76%) 94. (0.00000) RY ( 9) C 8 s( 61.42%)p 0.08( 4.85%)d 0.55( 33.73%) 95. (0.00000) RY (10) C 8 s( 29.72%)p 0.03( 0.79%)d 2.34( 69.49%) 96. (0.00076) RY ( 1) H 9 s(100.00%) -0.0002 1.0000 97. (0.00112) RY ( 1) H 10 s(100.00%) -0.0014 1.0000 98. (0.00112) RY ( 1) H 11 s(100.00%) -0.0014 1.0000 99. (0.00173) RY ( 1) H 12 s(100.00%) -0.0032 1.0000 100. (0.00173) RY ( 1) H 13 s(100.00%) -0.0032 1.0000 101. (0.00270) RY ( 1) C 14 s( 0.00%)p 1.00( 90.89%)d 0.10( 9.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 0.9531 0.0000 0.0000 0.0000 0.0000 -0.3018 0.0000 0.0000 102. (0.00066) RY ( 2) C 14 s( 19.45%)p 4.13( 80.36%)d 0.01( 0.19%) 0.0000 -0.0033 0.4367 0.0614 0.0000 0.0000 0.0000 0.0000 -0.0421 0.8955 0.0000 0.0000 0.0000 0.0423 -0.0103 103. (0.00025) RY ( 3) C 14 s( 0.00%)p 1.00( 94.00%)d 0.06( 6.00%) 0.0000 0.0000 0.0000 0.0000 0.0194 0.9693 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2449 0.0000 0.0000 0.0000 104. (0.00006) RY ( 4) C 14 s( 48.21%)p 0.08( 4.00%)d 0.99( 47.79%) 105. (0.00001) RY ( 5) C 14 s( 0.00%)p 1.00( 9.20%)d 9.87( 90.80%) 106. (0.00001) RY ( 6) C 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 107. (0.00001) RY ( 7) C 14 s( 54.32%)p 0.25( 13.64%)d 0.59( 32.03%) 108. (0.00000) RY ( 8) C 14 s( 0.00%)p 1.00( 6.07%)d15.48( 93.93%) 109. (0.00000) RY ( 9) C 14 s( 64.16%)p 0.03( 1.89%)d 0.53( 33.95%) 110. (0.00000) RY (10) C 14 s( 13.93%)p 0.02( 0.21%)d 6.16( 85.86%) 111. (0.00083) RY ( 1) H 15 s(100.00%) -0.0016 1.0000 112. (0.00083) RY ( 1) H 16 s(100.00%) -0.0016 1.0000 113. (0.00173) RY ( 1) H 17 s(100.00%) -0.0032 1.0000 114. (0.00173) RY ( 1) H 18 s(100.00%) -0.0032 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. BD ( 1) C 1- C 6 56.9 270.0 55.4 270.0 1.5 121.6 90.0 1.5 14. BD ( 1) C 6- C 7 123.1 270.0 121.6 270.0 1.5 55.4 90.0 1.5 16. BD ( 2) C 6- C 14 0.0 0.0 88.9 0.0 88.9 90.9 180.0 89.1 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 7. BD ( 1) C 1- C 2 26. BD*( 1) C 1- C 6 0.67 0.94 0.022 7. BD ( 1) C 1- C 2 32. BD*( 1) C 6- C 7 2.05 0.94 0.039 7. BD ( 1) C 1- C 2 66. RY ( 1) C 6 1.06 1.40 0.034 8. BD ( 1) C 1- C 6 29. BD*( 1) C 2- H 3 1.04 0.98 0.028 8. BD ( 1) C 1- C 6 33. BD*( 1) C 6- C 14 1.77 1.20 0.041 8. BD ( 1) C 1- C 6 35. BD*( 1) C 7- C 8 1.75 0.92 0.036 8. BD ( 1) C 1- C 6 41. BD*( 1) C 14- H 15 2.29 1.01 0.043 8. BD ( 1) C 1- C 6 53. RY ( 1) C 2 0.83 1.44 0.031 8. BD ( 1) C 1- C 6 76. RY ( 1) C 7 1.10 1.40 0.035 8. BD ( 1) C 1- C 6 101. RY ( 1) C 14 0.88 1.74 0.035 9. BD ( 1) C 1- H 17 30. BD*( 1) C 2- H 4 2.73 0.91 0.045 9. BD ( 1) C 1- H 17 33. BD*( 1) C 6- C 14 1.57 1.14 0.038 9. BD ( 1) C 1- H 17 34. BD*( 2) C 6- C 14 4.14 0.52 0.042 9. BD ( 1) C 1- H 17 54. RY ( 2) C 2 0.57 1.43 0.025 9. BD ( 1) C 1- H 17 68. RY ( 3) C 6 0.69 1.37 0.027 10. BD ( 1) C 1- H 18 31. BD*( 1) C 2- H 5 2.73 0.91 0.045 10. BD ( 1) C 1- H 18 33. BD*( 1) C 6- C 14 1.57 1.14 0.038 10. BD ( 1) C 1- H 18 34. BD*( 2) C 6- C 14 4.14 0.52 0.042 10. BD ( 1) C 1- H 18 54. RY ( 2) C 2 0.57 1.43 0.025 10. BD ( 1) C 1- H 18 68. RY ( 3) C 6 0.69 1.37 0.027 11. BD ( 1) C 2- H 3 26. BD*( 1) C 1- C 6 3.30 0.89 0.048 11. BD ( 1) C 2- H 3 45. RY ( 3) C 1 0.52 1.54 0.025 12. BD ( 1) C 2- H 4 27. BD*( 1) C 1- H 17 2.48 0.90 0.042 12. BD ( 1) C 2- H 4 44. RY ( 2) C 1 0.62 1.61 0.028 13. BD ( 1) C 2- H 5 28. BD*( 1) C 1- H 18 2.48 0.90 0.042 13. BD ( 1) C 2- H 5 44. RY ( 2) C 1 0.62 1.61 0.028 14. BD ( 1) C 6- C 7 25. BD*( 1) C 1- C 2 1.75 0.92 0.036 14. BD ( 1) C 6- C 7 33. BD*( 1) C 6- C 14 1.77 1.20 0.041 14. BD ( 1) C 6- C 7 38. BD*( 1) C 8- H 9 1.04 0.98 0.028 14. BD ( 1) C 6- C 7 42. BD*( 1) C 14- H 16 2.29 1.01 0.043 14. BD ( 1) C 6- C 7 43. RY ( 1) C 1 1.10 1.40 0.035 14. BD ( 1) C 6- C 7 86. RY ( 1) C 8 0.83 1.44 0.031 14. BD ( 1) C 6- C 7 101. RY ( 1) C 14 0.88 1.74 0.035 15. BD ( 1) C 6- C 14 26. BD*( 1) C 1- C 6 1.79 1.03 0.038 15. BD ( 1) C 6- C 14 32. BD*( 1) C 6- C 7 1.79 1.03 0.038 15. BD ( 1) C 6- C 14 41. BD*( 1) C 14- H 15 1.25 1.09 0.033 15. BD ( 1) C 6- C 14 42. BD*( 1) C 14- H 16 1.25 1.09 0.033 15. BD ( 1) C 6- C 14 43. RY ( 1) C 1 0.59 1.48 0.026 15. BD ( 1) C 6- C 14 76. RY ( 1) C 7 0.59 1.48 0.026 16. BD ( 2) C 6- C 14 27. BD*( 1) C 1- H 17 2.33 0.70 0.036 16. BD ( 2) C 6- C 14 28. BD*( 1) C 1- H 18 2.33 0.70 0.036 16. BD ( 2) C 6- C 14 36. BD*( 1) C 7- H 12 2.33 0.70 0.036 16. BD ( 2) C 6- C 14 37. BD*( 1) C 7- H 13 2.33 0.70 0.036 17. BD ( 1) C 7- C 8 26. BD*( 1) C 1- C 6 2.05 0.94 0.039 17. BD ( 1) C 7- C 8 32. BD*( 1) C 6- C 7 0.67 0.94 0.022 17. BD ( 1) C 7- C 8 66. RY ( 1) C 6 1.06 1.40 0.034 18. BD ( 1) C 7- H 12 33. BD*( 1) C 6- C 14 1.57 1.14 0.038 18. BD ( 1) C 7- H 12 34. BD*( 2) C 6- C 14 4.14 0.52 0.042 18. BD ( 1) C 7- H 12 39. BD*( 1) C 8- H 10 2.73 0.91 0.045 18. BD ( 1) C 7- H 12 68. RY ( 3) C 6 0.69 1.37 0.027 18. BD ( 1) C 7- H 12 87. RY ( 2) C 8 0.57 1.43 0.025 19. BD ( 1) C 7- H 13 33. BD*( 1) C 6- C 14 1.57 1.14 0.038 19. BD ( 1) C 7- H 13 34. BD*( 2) C 6- C 14 4.14 0.52 0.042 19. BD ( 1) C 7- H 13 40. BD*( 1) C 8- H 11 2.73 0.91 0.045 19. BD ( 1) C 7- H 13 68. RY ( 3) C 6 0.69 1.37 0.027 19. BD ( 1) C 7- H 13 87. RY ( 2) C 8 0.57 1.43 0.025 20. BD ( 1) C 8- H 9 32. BD*( 1) C 6- C 7 3.30 0.89 0.048 20. BD ( 1) C 8- H 9 78. RY ( 3) C 7 0.52 1.54 0.025 21. BD ( 1) C 8- H 10 36. BD*( 1) C 7- H 12 2.48 0.90 0.042 21. BD ( 1) C 8- H 10 77. RY ( 2) C 7 0.62 1.61 0.028 22. BD ( 1) C 8- H 11 37. BD*( 1) C 7- H 13 2.48 0.90 0.042 22. BD ( 1) C 8- H 11 77. RY ( 2) C 7 0.62 1.61 0.028 23. BD ( 1) C 14- H 15 26. BD*( 1) C 1- C 6 5.40 0.90 0.062 23. BD ( 1) C 14- H 15 32. BD*( 1) C 6- C 7 0.51 0.90 0.019 23. BD ( 1) C 14- H 15 33. BD*( 1) C 6- C 14 1.08 1.15 0.031 23. BD ( 1) C 14- H 15 66. RY ( 1) C 6 0.70 1.36 0.028 23. BD ( 1) C 14- H 15 67. RY ( 2) C 6 1.48 1.74 0.045 24. BD ( 1) C 14- H 16 26. BD*( 1) C 1- C 6 0.51 0.90 0.019 24. BD ( 1) C 14- H 16 32. BD*( 1) C 6- C 7 5.40 0.90 0.062 24. BD ( 1) C 14- H 16 33. BD*( 1) C 6- C 14 1.08 1.15 0.031 24. BD ( 1) C 14- H 16 66. RY ( 1) C 6 0.70 1.36 0.028 24. BD ( 1) C 14- H 16 67. RY ( 2) C 6 1.48 1.74 0.045 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H12) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18335 2. CR ( 1) C 2 1.99999 -10.17260 3. CR ( 1) C 6 2.00000 -10.18659 4. CR ( 1) C 7 1.99999 -10.18335 5. CR ( 1) C 8 1.99999 -10.17260 6. CR ( 1) C 14 2.00000 -10.16288 7. BD ( 1) C 1- C 2 1.99115 -0.50720 32(v),66(v),26(g) 8. BD ( 1) C 1- C 6 1.97844 -0.51493 41(v),33(g),35(v),76(v) 29(v),101(v),53(v) 9. BD ( 1) C 1- H 17 1.97161 -0.45162 34(v),30(v),33(v),68(v) 54(v) 10. BD ( 1) C 1- H 18 1.97161 -0.45162 34(v),31(v),33(v),68(v) 54(v) 11. BD ( 1) C 2- H 3 1.98955 -0.45723 26(v),45(v) 12. BD ( 1) C 2- H 4 1.99092 -0.45692 27(v),44(v) 13. BD ( 1) C 2- H 5 1.99092 -0.45692 28(v),44(v) 14. BD ( 1) C 6- C 7 1.97844 -0.51493 42(v),33(g),25(v),43(v) 38(v),101(v),86(v) 15. BD ( 1) C 6- C 14 1.98607 -0.59590 26(g),32(g),41(g),42(g) 43(v),76(v) 16. BD ( 2) C 6- C 14 1.96468 -0.24960 27(v),28(v),36(v),37(v) 17. BD ( 1) C 7- C 8 1.99115 -0.50720 26(v),66(v),32(g) 18. BD ( 1) C 7- H 12 1.97161 -0.45162 34(v),39(v),33(v),68(v) 87(v) 19. BD ( 1) C 7- H 13 1.97161 -0.45162 34(v),40(v),33(v),68(v) 87(v) 20. BD ( 1) C 8- H 9 1.98955 -0.45723 32(v),78(v) 21. BD ( 1) C 8- H 10 1.99092 -0.45692 36(v),77(v) 22. BD ( 1) C 8- H 11 1.99092 -0.45692 37(v),77(v) 23. BD ( 1) C 14- H 15 1.98480 -0.46571 26(v),67(v),33(g),66(v) 32(v) 24. BD ( 1) C 14- H 16 1.98480 -0.46571 32(v),67(v),33(g),66(v) 26(v) ------ non-Lewis ---------------------------------- 25. BD*( 1) C 1- C 2 0.00596 0.40225 26. BD*( 1) C 1- C 6 0.02554 0.43596 27. BD*( 1) C 1- H 17 0.01599 0.44741 28. BD*( 1) C 1- H 18 0.01599 0.44741 29. BD*( 1) C 2- H 3 0.00458 0.46390 30. BD*( 1) C 2- H 4 0.00805 0.45958 31. BD*( 1) C 2- H 5 0.00805 0.45958 32. BD*( 1) C 6- C 7 0.02554 0.43596 33. BD*( 1) C 6- C 14 0.01450 0.68824 34. BD*( 2) C 6- C 14 0.06189 0.07112 35. BD*( 1) C 7- C 8 0.00596 0.40225 36. BD*( 1) C 7- H 12 0.01599 0.44741 37. BD*( 1) C 7- H 13 0.01599 0.44741 38. BD*( 1) C 8- H 9 0.00458 0.46390 39. BD*( 1) C 8- H 10 0.00805 0.45958 40. BD*( 1) C 8- H 11 0.00805 0.45958 41. BD*( 1) C 14- H 15 0.00888 0.49524 42. BD*( 1) C 14- H 16 0.00888 0.49524 43. RY ( 1) C 1 0.00252 0.88517 44. RY ( 2) C 1 0.00179 1.15315 45. RY ( 3) C 1 0.00080 1.08069 46. RY ( 4) C 1 0.00034 1.90825 47. RY ( 5) C 1 0.00021 1.68204 48. RY ( 6) C 1 0.00004 2.13056 49. RY ( 7) C 1 0.00003 2.81434 50. RY ( 8) C 1 0.00000 2.40113 51. RY ( 9) C 1 0.00000 1.77229 52. RY (10) C 1 0.00000 2.60640 53. RY ( 1) C 2 0.00196 0.92156 54. RY ( 2) C 2 0.00131 0.97381 55. RY ( 3) C 2 0.00023 1.07175 56. RY ( 4) C 2 0.00014 1.41060 57. RY ( 5) C 2 0.00002 1.92924 58. RY ( 6) C 2 0.00001 2.05992 59. RY ( 7) C 2 0.00001 1.97945 60. RY ( 8) C 2 0.00000 1.73520 61. RY ( 9) C 2 0.00000 2.97877 62. RY (10) C 2 0.00000 2.67111 63. RY ( 1) H 3 0.00076 0.65798 64. RY ( 1) H 4 0.00112 0.68587 65. RY ( 1) H 5 0.00112 0.68587 66. RY ( 1) C 6 0.00410 0.89529 67. RY ( 2) C 6 0.00379 1.27251 68. RY ( 3) C 6 0.00308 0.91425 69. RY ( 4) C 6 0.00038 2.25030 70. RY ( 5) C 6 0.00019 1.92274 71. RY ( 6) C 6 0.00016 2.16021 72. RY ( 7) C 6 0.00004 2.21629 73. RY ( 8) C 6 0.00001 3.20678 74. RY ( 9) C 6 0.00000 1.79617 75. RY (10) C 6 0.00000 2.35919 76. RY ( 1) C 7 0.00252 0.88517 77. RY ( 2) C 7 0.00179 1.15315 78. RY ( 3) C 7 0.00080 1.08069 79. RY ( 4) C 7 0.00034 1.90825 80. RY ( 5) C 7 0.00021 1.68204 81. RY ( 6) C 7 0.00004 2.13056 82. RY ( 7) C 7 0.00003 2.81434 83. RY ( 8) C 7 0.00000 2.40113 84. RY ( 9) C 7 0.00000 1.77229 85. RY (10) C 7 0.00000 2.60640 86. RY ( 1) C 8 0.00196 0.92156 87. RY ( 2) C 8 0.00131 0.97381 88. RY ( 3) C 8 0.00023 1.07175 89. RY ( 4) C 8 0.00014 1.41060 90. RY ( 5) C 8 0.00002 1.92924 91. RY ( 6) C 8 0.00001 2.05992 92. RY ( 7) C 8 0.00001 1.97945 93. RY ( 8) C 8 0.00000 1.73520 94. RY ( 9) C 8 0.00000 2.97877 95. RY (10) C 8 0.00000 2.67111 96. RY ( 1) H 9 0.00076 0.65798 97. RY ( 1) H 10 0.00112 0.68587 98. RY ( 1) H 11 0.00112 0.68587 99. RY ( 1) H 12 0.00173 0.68520 100. RY ( 1) H 13 0.00173 0.68520 101. RY ( 1) C 14 0.00270 1.22750 102. RY ( 2) C 14 0.00066 0.69278 103. RY ( 3) C 14 0.00025 0.66635 104. RY ( 4) C 14 0.00006 2.23015 105. RY ( 5) C 14 0.00001 2.12215 106. RY ( 6) C 14 0.00001 1.70870 107. RY ( 7) C 14 0.00001 1.48567 108. RY ( 8) C 14 0.00000 1.89252 109. RY ( 9) C 14 0.00000 3.53751 110. RY (10) C 14 0.00000 2.22232 111. RY ( 1) H 15 0.00083 0.69516 112. RY ( 1) H 16 0.00083 0.69516 113. RY ( 1) H 17 0.00173 0.68520 114. RY ( 1) H 18 0.00173 0.68520 ------------------------------- Total Lewis 47.68873 ( 99.3515%) Valence non-Lewis 0.26247 ( 0.5468%) Rydberg non-Lewis 0.04880 ( 0.1017%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 6 S 1 17 S 1 18 S 2 3 S 2 4 S 2 5 S 6 7 D 6 14 S 7 8 S 7 12 S 7 13 S 8 9 S 8 10 S 8 11 S 14 15 S 14 16 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2704708 words of 99948534 available 19 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 25 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.31127, f(w)=0.88903 converged after 39 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.31127 0.01099 0.88903 0.92872 0.92872 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 2. C 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 3. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. C 1 0 0 0 0 0 1 0 0 0 0 0 0 2 0 0 0 7. C 0 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 0 8. C 0 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 14. C 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 ---- --- 1. C 1 2. C 0 3. H 0 4. H 0 5. H 0 6. C 0 7. C 0 8. C 0 9. H 0 10. H 0 11. H 0 12. H 0 13. H 0 14. C 0 15. H 0 16. H 0 17. H 0 18. H 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 85.64 2 0.85 C 1- C 6, ( C 1- H 17), ( C 6- C 14), C 14 3 0.85 C 1- C 6, ( C 1- H 18), ( C 6- C 14), C 14 4 0.85 C 6- C 7, ( C 6- C 14), ( C 7- H 12), C 14 5 0.85 C 6- C 7, ( C 6- C 14), ( C 7- H 13), C 14 6 0.49 C 1- C 2, ( C 1- H 17), ( C 2- H 4), H 4 7 0.49 C 1- C 2, ( C 1- H 18), ( C 2- H 5), H 5 8 0.49 C 7- C 8, ( C 7- H 12), ( C 8- H 10), H 10 9 0.49 C 7- C 8, ( C 7- H 13), ( C 8- H 11), H 11 10 0.47 ( C 1- C 6), C 6- C 14, ( C 14- H 15), C 1 11 0.47 ( C 6- C 7), C 6- C 14, ( C 14- H 16), C 7 12 0.45 C 1- C 2, ( C 1- C 6), ( C 2- H 3), C 6 13 0.45 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 14 0.43 C 1- C 6, ( C 1- H 17), ( C 6- C 14), H 17 15 0.43 C 1- C 6, ( C 1- H 18), ( C 6- C 14), H 18 16 0.43 C 6- C 7, ( C 6- C 14), ( C 7- H 12), H 12 17 0.43 C 6- C 7, ( C 6- C 14), ( C 7- H 13), H 13 18 0.41 C 1- C 2, ( C 1- H 17), ( C 2- H 4), H 17 19 0.41 C 1- C 2, ( C 1- H 18), ( C 2- H 5), H 18 20 0.41 C 7- C 8, ( C 7- H 12), ( C 8- H 10), H 12 21 0.41 C 7- C 8, ( C 7- H 13), ( C 8- H 11), H 13 22 0.37 ( C 1- C 6), C 6- C 7, ( C 7- C 8), C 8 23 0.37 ( C 1- C 2), C 1- C 6, ( C 6- C 7), C 2 24 0.37 ( C 1- C 2), C 1- C 6, ( C 6- C 7), C 7 25 0.37 ( C 1- C 6), C 6- C 7, ( C 7- C 8), C 1 26 0.30 C 1- C 2, ( C 1- C 6), ( C 2- H 3), H 3 27 0.30 ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 28 0.27 ( C 1- C 6), C 6- C 14, ( C 14- H 15), H 15 29 0.27 ( C 6- C 7), C 6- C 14, ( C 14- H 16), H 16 30 0.24 ( C 6- C 14), ( C 14- H 15), C 14, H 15 31 0.24 ( C 6- C 14), ( C 14- H 16), C 14, H 16 32 0.22 ( C 6- C 14), ( C 14- H 15), C 6, C 14 33 0.22 ( C 6- C 14), ( C 14- H 16), C 6, C 14 34-37 0.27 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0090 1.0180 0.0000 0.0000 0.0000 1.0095 0.0000 0.0000 0.0000 c --- 0.9804 0.0000 0.0000 0.0000 0.9746 0.0000 0.0000 0.0000 i --- 0.0377 0.0000 0.0000 0.0000 0.0349 0.0000 0.0000 0.0000 2. C t 1.0180 0.0037 0.9925 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 c 0.9804 --- 0.7581 0.7596 0.7596 0.0000 0.0000 0.0000 0.0000 i 0.0377 --- 0.2344 0.2314 0.2314 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.9925 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7581 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2344 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9910 0.0000 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7596 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2314 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9910 0.0000 0.0000 0.0049 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7596 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2314 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. C t 1.0095 0.0000 0.0000 0.0000 0.0000 0.0161 1.0095 0.0000 0.0000 c 0.9746 0.0000 0.0000 0.0000 0.0000 --- 0.9746 0.0000 0.0000 i 0.0349 0.0000 0.0000 0.0000 0.0000 --- 0.0349 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0095 0.0090 1.0180 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9746 --- 0.9804 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0349 --- 0.0377 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0180 0.0037 0.9925 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9804 --- 0.7581 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0377 --- 0.2344 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9925 0.0030 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7581 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2344 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9910 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7596 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2314 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9910 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7596 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2314 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9782 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7432 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2350 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9782 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7432 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2350 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.9514 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.8649 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0865 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9782 0.9782 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7432 0.7432 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2350 0.2350 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.9514 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.8649 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0865 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.9782 0.9782 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7432 0.7432 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2350 0.2350 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7596 0.7596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2314 0.2314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0447 0.9880 0.9880 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.7723 0.7723 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.2158 0.2158 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.9880 0.0051 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7723 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2158 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.9880 0.0000 0.0051 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7723 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2158 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9839 3.4413 0.5426 2. C 3.9926 3.2577 0.7349 3. H 0.9925 0.7581 0.2344 4. H 0.9910 0.7596 0.2314 5. H 0.9910 0.7596 0.2314 6. C 3.9703 3.8141 0.1563 7. C 3.9839 3.4413 0.5426 8. C 3.9926 3.2577 0.7349 9. H 0.9925 0.7581 0.2344 10. H 0.9910 0.7596 0.2314 11. H 0.9910 0.7596 0.2314 12. H 0.9782 0.7432 0.2350 13. H 0.9782 0.7432 0.2350 14. C 3.9274 3.4094 0.5181 15. H 0.9880 0.7723 0.2158 16. H 0.9880 0.7723 0.2158 17. H 0.9782 0.7432 0.2350 18. H 0.9782 0.7432 0.2350 $NRTSTR STR ! Wgt = 85.64% BOND S 1 2 S 1 6 S 1 17 S 1 18 S 2 3 S 2 4 S 2 5 S 6 7 D 6 14 S 7 8 S 7 12 S 7 13 S 8 9 S 8 10 S 8 11 S 14 15 S 14 16 END END $END Maximum scratch memory used by NBO was 3001733 words (22.90 MB) Maximum scratch memory used by G09NBO was 74420 words (0.57 MB) Read Unf file /scratch/webmo-13362/379417/Gau-1737.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H12 2-ethyl-1-butene NAtoms= 18 NBasis= 114 NBsUse= 114 ICharg= 0 Multip= 1 NE= 48 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 18 LenBuf= 4000 N= 18 0 0 0 0 Recovered energy= -235.852034539 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C6H12\BESSELMAN\10-Jun-2019\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 6H12 2-ethyl-1-butene\\0,1\C\C,1,1.529963025\H,2,1.095437962,1,110.379 4293\H,2,1.095696996,1,111.4827531,3,119.7044615,0\H,2,1.095696996,1,1 11.4827531,3,-119.7044615,0\C,1,1.517703589,2,116.8433025,3,180.,0\C,6 ,1.517703589,1,113.7457252,2,180.,0\C,7,1.529963025,6,116.8433025,1,18 0.,0\H,8,1.095437962,7,110.3794293,6,180.,0\H,8,1.095696996,7,111.4827 531,6,-60.29553849,0\H,8,1.095696996,7,111.4827531,6,60.29553849,0\H,7 ,1.101292861,8,109.1416011,9,56.91164522,0\H,7,1.101292861,8,109.14160 11,9,-56.91164522,0\C,6,1.33682,1,123.1271374,2,0.,0\H,14,1.085350399, 6,122.0329926,1,180.,0\H,14,1.085350399,6,122.0329926,1,0.,0\H,1,1.101 292861,2,109.1416011,3,56.91164522,0\H,1,1.101292861,2,109.1416011,3,- 56.91164522,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-235.8520345\RMS D=4.976e-09\Dipole=0.1871889,0.,-0.1082024\Quadrupole=0.3404298,-0.749 884,0.4094542,0.,0.0599196,0.\PG=C02V [C2(C1C1),SGV(C4H4),X(H8)]\\@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 8.2 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 10 07:16:43 2019.