Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124448/Gau-31561.inp" -scrdir="/scratch/webmo-13362/124448/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31562. 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 18-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 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; --------------------------- C6H8 trans-1,3,5-hexatriene --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 5 B8 4 A7 3 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.34311 B2 1.45004 B3 1.35227 B4 1.45004 B5 1.34311 B6 1.08559 B7 1.08781 B8 1.09054 B9 1.09104 B10 1.09104 B11 1.09054 B12 1.08781 B13 1.08559 A1 124.47788 A2 124.33594 A3 124.33594 A4 124.47788 A5 121.78006 A6 121.54574 A7 116.33303 A8 118.98834 A9 116.67572 A10 119.18909 A11 121.54574 A12 121.78006 D1 180. D2 180. D3 180. D4 180. D5 0. D6 0. D7 0. D8 0. D9 180. D10 0. D11 180. 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 1.343106 3 6 0 1.195334 0.000000 2.163957 4 6 0 1.191984 0.000000 3.516223 5 6 0 2.387318 0.000000 4.337074 6 6 0 2.387318 0.000000 5.680180 7 1 0 3.310149 0.000000 6.251915 8 1 0 1.460259 0.000000 6.249301 9 1 0 3.339379 0.000000 3.805223 10 1 0 0.236320 0.000000 4.042612 11 1 0 2.150998 0.000000 1.637568 12 1 0 -0.952061 0.000000 1.874957 13 1 0 0.927059 0.000000 -0.569121 14 1 0 -0.922831 0.000000 -0.571735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343106 0.000000 3 C 2.472152 1.450041 0.000000 4 C 3.712769 2.478561 1.352270 0.000000 5 C 4.950707 3.829247 2.478561 1.450041 0.000000 6 C 6.161472 4.950707 3.712769 2.472152 1.343106 7 H 7.074145 5.920599 4.602591 3.459860 2.125614 8 H 6.417641 5.118897 4.093925 2.746213 2.125100 9 H 5.062724 4.148912 2.700126 2.166755 1.090544 10 H 4.049513 2.709830 2.109278 1.091045 2.171060 11 H 2.703409 2.171060 1.091045 2.109278 2.709830 12 H 2.102828 1.090544 2.166755 2.700126 4.148912 13 H 1.087813 2.125100 2.746213 4.093925 5.118897 14 H 1.085586 2.125614 3.459860 4.602591 5.920599 6 7 8 9 10 6 C 0.000000 7 H 1.085586 0.000000 8 H 1.087813 1.849892 0.000000 9 H 2.102828 2.446867 3.082955 0.000000 10 H 2.703409 3.785425 2.523391 3.112126 0.000000 11 H 4.049513 4.757713 4.663175 2.472039 3.074122 12 H 5.062724 6.109353 4.995415 4.705569 2.472039 13 H 6.417641 7.225348 6.839238 4.995415 4.663175 14 H 7.074145 8.029964 7.225348 6.109353 4.757713 11 12 13 14 11 H 0.000000 12 H 3.112126 0.000000 13 H 2.523391 3.082955 0.000000 14 H 3.785425 2.446867 1.849892 0.000000 Stoichiometry C6H8 Framework group C2H[SGH(C6H8)] Deg. of freedom 13 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193659 2.840090 0.000000 2 6 0 -1.193659 1.496984 0.000000 3 6 0 0.001675 0.676133 0.000000 4 6 0 -0.001675 -0.676133 0.000000 5 6 0 1.193659 -1.496984 0.000000 6 6 0 1.193659 -2.840090 0.000000 7 1 0 2.116490 -3.411825 0.000000 8 1 0 0.266600 -3.409211 0.000000 9 1 0 2.145720 -0.965133 0.000000 10 1 0 -0.957339 -1.202522 0.000000 11 1 0 0.957339 1.202522 0.000000 12 1 0 -2.145720 0.965133 0.000000 13 1 0 -0.266600 3.409211 0.000000 14 1 0 -2.116490 3.411825 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 26.6507335 1.3308101 1.2675164 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 41 symmetry adapted cartesian basis functions of AG symmetry. There are 12 symmetry adapted cartesian basis functions of BG symmetry. There are 12 symmetry adapted cartesian basis functions of AU symmetry. There are 41 symmetry adapted cartesian basis functions of BU symmetry. There are 41 symmetry adapted basis functions of AG symmetry. There are 12 symmetry adapted basis functions of BG symmetry. There are 12 symmetry adapted basis functions of AU symmetry. There are 41 symmetry adapted basis functions of BU symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 193.6314902949 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 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= 106 RedAO= T EigKep= 2.32D-03 NBF= 41 12 12 41 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 41 12 12 41 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 (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (AU) Virtual (BG) (AU) (BG) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (AG) (AU) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=20550842. 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) = -233.398547172 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (AU) Virtual (BG) (AU) (BU) (BG) (BU) (AG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (AU) (BU) (BG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19336 -10.19333 -10.19278 -10.19205 -10.18407 Alpha occ. eigenvalues -- -10.18407 -0.81676 -0.77584 -0.71718 -0.61903 Alpha occ. eigenvalues -- -0.55721 -0.55313 -0.48263 -0.45759 -0.42842 Alpha occ. eigenvalues -- -0.40308 -0.37953 -0.36116 -0.34449 -0.33753 Alpha occ. eigenvalues -- -0.28591 -0.20923 Alpha virt. eigenvalues -- -0.04436 0.04759 0.10068 0.10229 0.12385 Alpha virt. eigenvalues -- 0.13065 0.14324 0.16378 0.18672 0.18732 Alpha virt. eigenvalues -- 0.21031 0.31115 0.33531 0.35104 0.37420 Alpha virt. eigenvalues -- 0.41079 0.47604 0.49948 0.52355 0.55262 Alpha virt. eigenvalues -- 0.59004 0.59880 0.60205 0.61551 0.61957 Alpha virt. eigenvalues -- 0.64729 0.67364 0.69020 0.69480 0.71182 Alpha virt. eigenvalues -- 0.82793 0.85084 0.86143 0.87109 0.88375 Alpha virt. eigenvalues -- 0.89471 0.92667 0.93991 0.97044 0.98985 Alpha virt. eigenvalues -- 1.05646 1.07058 1.10463 1.14548 1.27092 Alpha virt. eigenvalues -- 1.28162 1.32590 1.33742 1.35377 1.43523 Alpha virt. eigenvalues -- 1.46432 1.50752 1.60360 1.70072 1.75522 Alpha virt. eigenvalues -- 1.81679 1.83354 1.90133 1.97224 1.98041 Alpha virt. eigenvalues -- 1.98453 2.01374 2.10989 2.15462 2.18535 Alpha virt. eigenvalues -- 2.26241 2.28709 2.35451 2.40047 2.42176 Alpha virt. eigenvalues -- 2.48416 2.48883 2.62692 2.75133 2.86274 Alpha virt. eigenvalues -- 2.86847 3.04074 3.04896 4.08718 4.09945 Alpha virt. eigenvalues -- 4.14491 4.20206 4.35794 4.50413 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -10.19336 -10.19333 -10.19278 -10.19205 -10.18407 1 1 C 1S 0.02888 0.03044 -0.01092 -0.00532 0.70128 2 2S 0.00102 0.00115 -0.00051 -0.00024 0.03484 3 2PX -0.00001 -0.00001 -0.00002 0.00001 0.00002 4 2PY 0.00024 0.00027 -0.00007 -0.00005 -0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00360 0.00292 -0.00083 -0.00035 -0.00945 7 3PX 0.00051 0.00063 -0.00013 -0.00053 -0.00009 8 3PY -0.00164 -0.00124 0.00023 0.00025 0.00087 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00041 -0.00043 0.00018 0.00010 -0.00667 11 4YY -0.00047 -0.00053 0.00023 0.00014 -0.00650 12 4ZZ -0.00038 -0.00038 0.00009 0.00005 -0.00689 13 4XY -0.00004 -0.00004 0.00000 0.00002 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.66222 0.69378 -0.23087 -0.10253 -0.03122 17 2S 0.03287 0.03454 -0.01173 -0.00529 -0.00191 18 2PX 0.00006 0.00010 -0.00022 -0.00023 -0.00001 19 2PY 0.00006 -0.00001 0.00011 0.00010 -0.00031 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00933 -0.01044 0.00665 0.00511 0.00365 22 3PX -0.00091 -0.00145 0.00140 0.00150 -0.00022 23 3PY -0.00137 -0.00018 -0.00101 -0.00137 0.00138 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00632 -0.00658 0.00188 0.00060 0.00011 26 4YY -0.00609 -0.00635 0.00195 0.00070 0.00007 27 4ZZ -0.00644 -0.00670 0.00212 0.00089 0.00021 28 4XY -0.00002 -0.00001 0.00010 0.00013 0.00001 29 4XZ 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39 3PZ 0.42637 40 4XX 0.00769 41 4YY 0.00327 42 4ZZ -0.02449 43 4XY 0.01415 44 4XZ 0.00201 45 4YZ 0.00670 46 4 C 1S 1.99184 47 2S 0.71309 48 2PX 0.73156 49 2PY 0.77219 50 2PZ 0.56146 51 3S 0.51097 52 3PX 0.19934 53 3PY 0.20561 54 3PZ 0.42637 55 4XX 0.00769 56 4YY 0.00327 57 4ZZ -0.02449 58 4XY 0.01415 59 4XZ 0.00201 60 4YZ 0.00670 61 5 C 1S 1.99183 62 2S 0.71445 63 2PX 0.72956 64 2PY 0.77691 65 2PZ 0.55662 66 3S 0.49163 67 3PX 0.19902 68 3PY 0.17730 69 3PZ 0.41335 70 4XX 0.00698 71 4YY 0.00248 72 4ZZ -0.02456 73 4XY 0.01525 74 4XZ 0.00205 75 4YZ 0.00708 76 6 C 1S 1.99171 77 2S 0.70314 78 2PX 0.73262 79 2PY 0.76544 80 2PZ 0.55634 81 3S 0.59818 82 3PX 0.28882 83 3PY 0.24443 84 3PZ 0.46356 85 4XX 0.01318 86 4YY 0.00489 87 4ZZ -0.02578 88 4XY 0.01426 89 4XZ 0.00002 90 4YZ 0.00445 91 7 H 1S 0.52892 92 2S 0.32636 93 8 H 1S 0.52849 94 2S 0.33027 95 9 H 1S 0.53308 96 2S 0.34011 97 10 H 1S 0.53229 98 2S 0.34352 99 11 H 1S 0.53229 100 2S 0.34352 101 12 H 1S 0.53308 102 2S 0.34011 103 13 H 1S 0.52849 104 2S 0.33027 105 14 H 1S 0.52892 106 2S 0.32636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.079884 0.623793 -0.024389 0.002802 -0.000240 0.000003 2 C 0.623793 4.755382 0.436264 -0.012383 0.003767 -0.000240 3 C -0.024389 0.436264 4.886002 0.592244 -0.012383 0.002802 4 C 0.002802 -0.012383 0.592244 4.886002 0.436264 -0.024389 5 C -0.000240 0.003767 -0.012383 0.436264 4.755382 0.623793 6 C 0.000003 -0.000240 0.002802 -0.024389 0.623793 5.079884 7 H 0.000000 0.000002 -0.000173 0.003690 -0.019646 0.363383 8 H 0.000000 0.000004 0.000314 -0.010742 -0.035234 0.367960 9 H -0.000001 0.000265 -0.006595 -0.053271 0.367440 -0.052630 10 H 0.000356 -0.007882 -0.054808 0.362792 -0.051565 -0.005665 11 H -0.005665 -0.051565 0.362792 -0.054808 -0.007882 0.000356 12 H -0.052630 0.367440 -0.053271 -0.006595 0.000265 -0.000001 13 H 0.367960 -0.035234 -0.010742 0.000314 0.000004 0.000000 14 H 0.363383 -0.019646 0.003690 -0.000173 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000001 0.000356 -0.005665 -0.052630 2 C 0.000002 0.000004 0.000265 -0.007882 -0.051565 0.367440 3 C -0.000173 0.000314 -0.006595 -0.054808 0.362792 -0.053271 4 C 0.003690 -0.010742 -0.053271 0.362792 -0.054808 -0.006595 5 C -0.019646 -0.035234 0.367440 -0.051565 -0.007882 0.000265 6 C 0.363383 0.367960 -0.052630 -0.005665 0.000356 -0.000001 7 H 0.556726 -0.041753 -0.006931 -0.000015 -0.000005 0.000000 8 H -0.041753 0.566992 0.005736 0.005466 0.000013 0.000001 9 H -0.006931 0.005736 0.608397 0.005415 0.005356 0.000009 10 H -0.000015 0.005466 0.005415 0.610201 0.006144 0.005356 11 H -0.000005 0.000013 0.005356 0.006144 0.610201 0.005415 12 H 0.000000 0.000001 0.000009 0.005356 0.005415 0.608397 13 H 0.000000 0.000000 0.000001 0.000013 0.005466 0.005736 14 H 0.000000 0.000000 0.000000 -0.000005 -0.000015 -0.006931 13 14 1 C 0.367960 0.363383 2 C -0.035234 -0.019646 3 C -0.010742 0.003690 4 C 0.000314 -0.000173 5 C 0.000004 0.000002 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000001 0.000000 10 H 0.000013 -0.000005 11 H 0.005466 -0.000015 12 H 0.005736 -0.006931 13 H 0.566992 -0.041753 14 H -0.041753 0.556726 Mulliken charges: 1 1 C -0.355255 2 C -0.059966 3 C -0.121749 4 C -0.121749 5 C -0.059966 6 C -0.355255 7 H 0.144721 8 H 0.141243 9 H 0.126809 10 H 0.124196 11 H 0.124196 12 H 0.126809 13 H 0.141243 14 H 0.144721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069291 2 C 0.066843 3 C 0.002448 4 C 0.002448 5 C 0.066843 6 C -0.069291 Electronic spatial extent (au): = 918.5339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2340 YY= -33.6497 ZZ= -40.8288 XY= 0.2130 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6702 YY= 2.2544 ZZ= -4.9246 XY= 0.2130 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -276.8151 YYYY= -868.7265 ZZZZ= -42.4074 XXXY= 180.8857 XXXZ= 0.0000 YYYX= 183.1853 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.5731 XXZZ= -62.5747 YYZZ= -180.7178 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 75.2456 N-N= 1.936314902949D+02 E-N=-9.267246253052D+02 KE= 2.310393629412D+02 Symmetry AG KE= 1.140867725439D+02 Symmetry BG KE= 2.073179383846D+00 Symmetry AU KE= 4.258378850926D+00 Symmetry BU KE= 1.106210321626D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.193364 15.876828 2 (BU)--O -10.193328 15.878967 3 (AG)--O -10.192780 15.876862 4 (BU)--O -10.192055 15.887569 5 (BU)--O -10.184068 15.879952 6 (AG)--O -10.184068 15.879849 7 (AG)--O -0.816760 1.521931 8 (BU)--O -0.775836 1.546704 9 (AG)--O -0.717181 1.591160 10 (BU)--O -0.619035 1.491177 11 (BU)--O -0.557205 1.064853 12 (AG)--O -0.553129 1.376072 13 (AG)--O -0.482633 1.080789 14 (BU)--O -0.457593 1.158274 15 (BU)--O -0.428422 1.251903 16 (AG)--O -0.403076 1.255016 17 (AG)--O -0.379527 1.382929 18 (BU)--O -0.361163 1.151117 19 (AG)--O -0.344494 1.201950 20 (AU)--O -0.337527 0.970878 21 (BG)--O -0.285910 1.036590 22 (AU)--O -0.209229 1.158312 23 (BG)--V -0.044364 1.280412 24 (AU)--V 0.047590 1.401880 25 (BU)--V 0.100680 0.870444 26 (BG)--V 0.102292 1.366013 27 (BU)--V 0.123853 0.959630 28 (AG)--V 0.130651 0.951695 29 (AG)--V 0.143245 1.007436 30 (AG)--V 0.163777 1.071356 31 (BU)--V 0.186718 1.302898 32 (BU)--V 0.187319 1.138719 33 (AG)--V 0.210313 1.114114 34 (BU)--V 0.311153 1.714984 35 (AG)--V 0.335306 1.271592 36 (BU)--V 0.351036 1.490299 37 (AG)--V 0.374198 1.179551 38 (BU)--V 0.410791 1.690448 39 (BU)--V 0.476043 1.510000 40 (AG)--V 0.499485 2.043903 41 (AU)--V 0.523547 1.974586 42 (BG)--V 0.552624 2.036968 43 (AG)--V 0.590042 2.017016 44 (AG)--V 0.598800 1.704617 45 (AU)--V 0.602052 2.117296 46 (BG)--V 0.615515 2.249943 47 (BU)--V 0.619573 1.775070 48 (BU)--V 0.647291 2.170251 49 (AG)--V 0.673639 2.205753 50 (BU)--V 0.690203 2.477645 51 (BG)--V 0.694796 2.215397 52 (AU)--V 0.711823 2.193512 53 (AG)--V 0.827931 2.803145 54 (BU)--V 0.850840 2.697835 55 (AG)--V 0.861434 2.648738 56 (BU)--V 0.871086 2.635820 57 (BU)--V 0.883745 2.782272 58 (AG)--V 0.894714 2.799316 59 (AG)--V 0.926667 2.692362 60 (BU)--V 0.939909 2.724673 61 (AG)--V 0.970440 2.442813 62 (BU)--V 0.989849 2.572208 63 (BU)--V 1.056457 2.259426 64 (AG)--V 1.070578 2.106601 65 (BU)--V 1.104629 2.231976 66 (AG)--V 1.145480 2.165262 67 (BU)--V 1.270921 2.407718 68 (AG)--V 1.281622 2.473110 69 (AU)--V 1.325901 2.487487 70 (AG)--V 1.337418 2.448090 71 (BG)--V 1.353771 2.514749 72 (AU)--V 1.435231 2.613207 73 (BU)--V 1.464318 2.629627 74 (BG)--V 1.507521 2.663776 75 (AU)--V 1.603601 2.753199 76 (BG)--V 1.700721 2.837382 77 (AU)--V 1.755222 2.920306 78 (AG)--V 1.816788 3.029742 79 (BU)--V 1.833538 3.225794 80 (AG)--V 1.901328 3.286951 81 (BU)--V 1.972239 3.278998 82 (AG)--V 1.980414 3.423418 83 (BG)--V 1.984528 3.137492 84 (BU)--V 2.013738 3.406554 85 (AG)--V 2.109886 3.387709 86 (BU)--V 2.154617 3.583252 87 (AU)--V 2.185348 3.389649 88 (AG)--V 2.262410 3.770769 89 (BU)--V 2.287087 3.706482 90 (AG)--V 2.354506 3.794430 91 (BG)--V 2.400471 3.653769 92 (BU)--V 2.421761 4.007062 93 (AU)--V 2.484155 3.742572 94 (BG)--V 2.488831 3.744775 95 (AG)--V 2.626924 4.360259 96 (BU)--V 2.751332 4.674237 97 (BU)--V 2.862743 4.671270 98 (AG)--V 2.868471 4.576434 99 (AG)--V 3.040744 4.840928 100 (BU)--V 3.048958 4.904253 101 (AG)--V 4.087178 10.161642 102 (BU)--V 4.099448 10.138225 103 (AG)--V 4.144908 10.099205 104 (BU)--V 4.202061 10.059192 105 (AG)--V 4.357937 10.083870 106 (BU)--V 4.504131 10.086035 Total kinetic energy from orbitals= 2.310393629412D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124448/Gau-31562.EIn" output file "/scratch/webmo-13362/124448/Gau-31562.EOu" message file "/scratch/webmo-13362/124448/Gau-31562.EMs" fchk file "/scratch/webmo-13362/124448/Gau-31562.EFC" mat. el file "/scratch/webmo-13362/124448/Gau-31562.EUF" Writing Wrt12E file "/scratch/webmo-13362/124448/Gau-31562.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 5671 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 1996-2016 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: C6H8 trans-1,3,5-hexatriene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.18406 2 C 1 s Val( 2s) 1.05924 -0.13874 3 C 1 s Ryd( 3s) 0.00047 1.33624 4 C 1 s Ryd( 4s) 0.00002 3.75311 5 C 1 px Val( 2p) 1.21139 -0.04715 6 C 1 px Ryd( 3p) 0.00350 0.95658 7 C 1 py Val( 2p) 1.12096 -0.00712 8 C 1 py Ryd( 3p) 0.00225 0.54925 9 C 1 pz Val( 2p) 1.00574 -0.10893 10 C 1 pz Ryd( 3p) 0.00200 0.58208 11 C 1 dxy Ryd( 3d) 0.00128 2.26953 12 C 1 dxz Ryd( 3d) 0.00001 1.68747 13 C 1 dyz Ryd( 3d) 0.00067 1.91593 14 C 1 dx2y2 Ryd( 3d) 0.00096 2.27602 15 C 1 dz2 Ryd( 3d) 0.00097 2.11811 16 C 2 s Cor( 1s) 2.00000 -10.19326 17 C 2 s Val( 2s) 0.97682 -0.09975 18 C 2 s Ryd( 3s) 0.00109 1.07537 19 C 2 s Ryd( 4s) 0.00005 4.12495 20 C 2 px Val( 2p) 1.14620 -0.03341 21 C 2 px Ryd( 3p) 0.00405 0.97248 22 C 2 py Val( 2p) 1.12259 -0.01199 23 C 2 py Ryd( 3p) 0.00462 0.81909 24 C 2 pz Val( 2p) 0.99354 -0.09940 25 C 2 pz Ryd( 3p) 0.00074 0.61861 26 C 2 dxy Ryd( 3d) 0.00108 2.36032 27 C 2 dxz Ryd( 3d) 0.00021 1.80783 28 C 2 dyz Ryd( 3d) 0.00087 1.93392 29 C 2 dx2y2 Ryd( 3d) 0.00082 2.39054 30 C 2 dz2 Ryd( 3d) 0.00077 2.20941 31 C 3 s Cor( 1s) 2.00000 -10.19244 32 C 3 s Val( 2s) 0.96683 -0.09020 33 C 3 s Ryd( 3s) 0.00085 1.15668 34 C 3 s Ryd( 4s) 0.00005 4.06541 35 C 3 px Val( 2p) 1.14804 -0.03607 36 C 3 px Ryd( 3p) 0.00429 1.02523 37 C 3 py Val( 2p) 1.10579 -0.00424 38 C 3 py Ryd( 3p) 0.00402 0.82261 39 C 3 pz Val( 2p) 0.99430 -0.10071 40 C 3 pz Ryd( 3p) 0.00091 0.61880 41 C 3 dxy Ryd( 3d) 0.00098 2.38830 42 C 3 dxz Ryd( 3d) 0.00021 1.80913 43 C 3 dyz Ryd( 3d) 0.00081 1.93451 44 C 3 dx2y2 Ryd( 3d) 0.00085 2.39067 45 C 3 dz2 Ryd( 3d) 0.00074 2.21917 46 C 4 s Cor( 1s) 2.00000 -10.19244 47 C 4 s Val( 2s) 0.96683 -0.09020 48 C 4 s Ryd( 3s) 0.00085 1.15668 49 C 4 s Ryd( 4s) 0.00005 4.06541 50 C 4 px Val( 2p) 1.14804 -0.03607 51 C 4 px Ryd( 3p) 0.00429 1.02523 52 C 4 py Val( 2p) 1.10579 -0.00424 53 C 4 py Ryd( 3p) 0.00402 0.82261 54 C 4 pz Val( 2p) 0.99430 -0.10071 55 C 4 pz Ryd( 3p) 0.00091 0.61880 56 C 4 dxy Ryd( 3d) 0.00098 2.38830 57 C 4 dxz Ryd( 3d) 0.00021 1.80913 58 C 4 dyz Ryd( 3d) 0.00081 1.93451 59 C 4 dx2y2 Ryd( 3d) 0.00085 2.39067 60 C 4 dz2 Ryd( 3d) 0.00074 2.21917 61 C 5 s Cor( 1s) 2.00000 -10.19326 62 C 5 s Val( 2s) 0.97682 -0.09975 63 C 5 s Ryd( 3s) 0.00109 1.07537 64 C 5 s Ryd( 4s) 0.00005 4.12495 65 C 5 px Val( 2p) 1.14620 -0.03341 66 C 5 px Ryd( 3p) 0.00405 0.97248 67 C 5 py Val( 2p) 1.12259 -0.01199 68 C 5 py Ryd( 3p) 0.00462 0.81909 69 C 5 pz Val( 2p) 0.99354 -0.09940 70 C 5 pz Ryd( 3p) 0.00074 0.61861 71 C 5 dxy Ryd( 3d) 0.00108 2.36032 72 C 5 dxz Ryd( 3d) 0.00021 1.80783 73 C 5 dyz Ryd( 3d) 0.00087 1.93392 74 C 5 dx2y2 Ryd( 3d) 0.00082 2.39054 75 C 5 dz2 Ryd( 3d) 0.00077 2.20941 76 C 6 s Cor( 1s) 2.00000 -10.18406 77 C 6 s Val( 2s) 1.05924 -0.13874 78 C 6 s Ryd( 3s) 0.00047 1.33624 79 C 6 s Ryd( 4s) 0.00002 3.75311 80 C 6 px Val( 2p) 1.21139 -0.04715 81 C 6 px Ryd( 3p) 0.00350 0.95658 82 C 6 py Val( 2p) 1.12096 -0.00712 83 C 6 py Ryd( 3p) 0.00225 0.54925 84 C 6 pz Val( 2p) 1.00574 -0.10893 85 C 6 pz Ryd( 3p) 0.00200 0.58208 86 C 6 dxy Ryd( 3d) 0.00128 2.26953 87 C 6 dxz Ryd( 3d) 0.00001 1.68747 88 C 6 dyz Ryd( 3d) 0.00067 1.91593 89 C 6 dx2y2 Ryd( 3d) 0.00096 2.27602 90 C 6 dz2 Ryd( 3d) 0.00097 2.11811 91 H 7 s Val( 1s) 0.77756 0.10034 92 H 7 s Ryd( 2s) 0.00055 0.61851 93 H 8 s Val( 1s) 0.78659 0.09338 94 H 8 s Ryd( 2s) 0.00086 0.63242 95 H 9 s Val( 1s) 0.76858 0.09887 96 H 9 s Ryd( 2s) 0.00117 0.61678 97 H 10 s Val( 1s) 0.77186 0.09408 98 H 10 s Ryd( 2s) 0.00128 0.62480 99 H 11 s Val( 1s) 0.77186 0.09408 100 H 11 s Ryd( 2s) 0.00128 0.62480 101 H 12 s Val( 1s) 0.76858 0.09887 102 H 12 s Ryd( 2s) 0.00117 0.61678 103 H 13 s Val( 1s) 0.78659 0.09338 104 H 13 s Ryd( 2s) 0.00086 0.63242 105 H 14 s Val( 1s) 0.77756 0.10034 106 H 14 s Ryd( 2s) 0.00055 0.61851 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.40945 2.00000 4.39733 0.01212 6.40945 C 2 -0.25345 2.00000 4.23915 0.01430 6.25345 C 3 -0.22866 2.00000 4.21496 0.01371 6.22866 C 4 -0.22866 2.00000 4.21496 0.01371 6.22866 C 5 -0.25345 2.00000 4.23915 0.01430 6.25345 C 6 -0.40945 2.00000 4.39733 0.01212 6.40945 H 7 0.22189 0.00000 0.77756 0.00055 0.77811 H 8 0.21255 0.00000 0.78659 0.00086 0.78745 H 9 0.23025 0.00000 0.76858 0.00117 0.76975 H 10 0.22687 0.00000 0.77186 0.00128 0.77313 H 11 0.22687 0.00000 0.77186 0.00128 0.77313 H 12 0.23025 0.00000 0.76858 0.00117 0.76975 H 13 0.21255 0.00000 0.78659 0.00086 0.78745 H 14 0.22189 0.00000 0.77756 0.00055 0.77811 ==================================================================== * Total * 0.00000 11.99999 31.91204 0.08797 44.00000 Natural Population --------------------------------------------------------- Core 11.99999 ( 99.9999% of 12) Valence 31.91204 ( 99.7251% of 32) Natural Minimal Basis 43.91203 ( 99.8001% of 44) Natural Rydberg Basis 0.08797 ( 0.1999% of 44) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.06)2p( 3.34)3p( 0.01) C 2 [core]2s( 0.98)2p( 3.26)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 5 [core]2s( 0.98)2p( 3.26)3p( 0.01) C 6 [core]2s( 1.06)2p( 3.34)3p( 0.01) H 7 1s( 0.78) H 8 1s( 0.79) H 9 1s( 0.77) H 10 1s( 0.77) H 11 1s( 0.77) H 12 1s( 0.77) H 13 1s( 0.79) H 14 1s( 0.78) 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 42.61499 1.38501 6 15 0 1 1 1 2 2 1.84 43.46323 0.53677 6 16 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99999 (100.000% of 12) Valence Lewis 31.46324 ( 98.323% of 32) ================== ============================= Total Lewis 43.46323 ( 98.780% of 44) ----------------------------------------------------- Valence non-Lewis 0.48248 ( 1.097% of 44) Rydberg non-Lewis 0.05429 ( 0.123% of 44) ================== ============================= Total non-Lewis 0.53677 ( 1.220% of 44) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98985) BD ( 1) C 1- C 2 ( 48.60%) 0.6971* C 1 s( 39.83%)p 1.51( 60.09%)d 0.00( 0.08%) 0.0000 0.6309 -0.0168 0.0000 0.0002 -0.0086 -0.7745 -0.0320 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0234 -0.0170 ( 51.40%) 0.7169* C 2 s( 38.41%)p 1.60( 61.53%)d 0.00( 0.06%) 0.0000 0.6194 -0.0200 0.0009 0.0003 -0.0201 0.7836 0.0294 0.0000 0.0000 0.0019 0.0000 0.0000 -0.0201 -0.0150 8. (1.91467) BD ( 2) C 1- C 2 ( 50.37%) 0.7097* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0331 0.0000 0.0003 -0.0264 0.0000 0.0000 ( 49.63%) 0.7045* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0253 0.0000 0.0055 0.0247 0.0000 0.0000 9. (1.98734) BD ( 1) C 1- H 13 ( 60.71%) 0.7792* C 1 s( 29.86%)p 2.35( 70.05%)d 0.00( 0.09%) 0.0000 0.5463 0.0088 0.0007 0.7090 -0.0059 0.4442 0.0218 0.0000 0.0000 0.0211 0.0000 0.0000 0.0126 -0.0175 ( 39.29%) 0.6268* H 13 s(100.00%) 1.0000 0.0019 10. (1.98777) BD ( 1) C 1- H 14 ( 61.06%) 0.7814* C 1 s( 30.26%)p 2.30( 69.65%)d 0.00( 0.09%) 0.0000 0.5501 0.0058 -0.0006 -0.7045 0.0064 0.4471 0.0156 0.0000 0.0000 -0.0211 0.0000 0.0000 0.0124 -0.0173 ( 38.94%) 0.6240* H 14 s(100.00%) 1.0000 0.0008 11. (1.98080) BD ( 1) C 2- C 3 ( 49.86%) 0.7061* C 2 s( 33.78%)p 1.96( 66.16%)d 0.00( 0.06%) 0.0000 0.5812 -0.0023 -0.0015 0.6711 0.0024 -0.4594 -0.0085 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0082 -0.0157 ( 50.14%) 0.7081* C 3 s( 34.04%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5834 -0.0063 0.0002 -0.6685 -0.0011 0.4604 0.0121 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0086 -0.0149 12. (1.97882) BD ( 1) C 2- H 12 ( 61.71%) 0.7856* C 2 s( 27.77%)p 2.60( 72.15%)d 0.00( 0.08%) 0.0000 0.5266 0.0205 0.0005 -0.7405 0.0071 -0.4158 0.0120 0.0000 0.0000 0.0197 0.0000 0.0000 0.0117 -0.0172 ( 38.29%) 0.6188* H 12 s(100.00%) 1.0000 0.0020 13. (1.98423) BD ( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 38.25%)p 1.61( 61.68%)d 0.00( 0.06%) 0.0000 0.6183 -0.0147 0.0004 -0.0012 0.0084 -0.7851 -0.0182 0.0000 0.0000 0.0017 0.0000 0.0000 -0.0200 -0.0152 ( 50.00%) 0.7071* C 4 s( 38.25%)p 1.61( 61.68%)d 0.00( 0.06%) 0.0000 0.6183 -0.0147 0.0004 0.0012 -0.0084 0.7851 0.0182 0.0000 0.0000 0.0017 0.0000 0.0000 -0.0200 -0.0152 14. (1.84331) BD ( 2) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 0.0000 -0.0054 -0.0242 0.0000 0.0000 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 0.0000 0.0054 0.0242 0.0000 0.0000 15. (1.97861) BD ( 1) C 3- H 11 ( 61.55%) 0.7845* C 3 s( 27.69%)p 2.61( 72.23%)d 0.00( 0.08%) 0.0000 0.5259 0.0185 -0.0006 0.7430 -0.0077 0.4126 -0.0021 0.0000 0.0000 0.0193 0.0000 0.0000 0.0123 -0.0171 ( 38.45%) 0.6201* H 11 s(100.00%) 1.0000 0.0026 16. (1.98080) BD ( 1) C 4- C 5 ( 50.14%) 0.7081* C 4 s( 34.04%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5834 -0.0063 0.0002 0.6685 0.0011 -0.4604 -0.0121 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0086 -0.0149 ( 49.86%) 0.7061* C 5 s( 33.78%)p 1.96( 66.16%)d 0.00( 0.06%) 0.0000 0.5812 -0.0023 -0.0015 -0.6711 -0.0024 0.4594 0.0085 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0082 -0.0157 17. (1.97861) BD ( 1) C 4- H 10 ( 61.55%) 0.7845* C 4 s( 27.69%)p 2.61( 72.23%)d 0.00( 0.08%) 0.0000 0.5259 0.0185 -0.0006 -0.7430 0.0077 -0.4126 0.0021 0.0000 0.0000 0.0193 0.0000 0.0000 0.0123 -0.0171 ( 38.45%) 0.6201* H 10 s(100.00%) 1.0000 0.0026 18. (1.98985) BD ( 1) C 5- C 6 ( 51.40%) 0.7169* C 5 s( 38.41%)p 1.60( 61.53%)d 0.00( 0.06%) 0.0000 0.6194 -0.0200 0.0009 -0.0003 0.0201 -0.7836 -0.0294 0.0000 0.0000 0.0019 0.0000 0.0000 -0.0201 -0.0150 ( 48.60%) 0.6971* C 6 s( 39.83%)p 1.51( 60.09%)d 0.00( 0.08%) 0.0000 0.6309 -0.0168 0.0000 -0.0002 0.0086 0.7745 0.0320 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0234 -0.0170 19. (1.91467) BD ( 2) C 5- C 6 ( 49.63%) 0.7045* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0253 0.0000 -0.0055 -0.0247 0.0000 0.0000 ( 50.37%) 0.7097* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0331 0.0000 -0.0003 0.0264 0.0000 0.0000 20. (1.97882) BD ( 1) C 5- H 9 ( 61.71%) 0.7856* C 5 s( 27.77%)p 2.60( 72.15%)d 0.00( 0.08%) 0.0000 0.5266 0.0205 0.0005 0.7405 -0.0071 0.4158 -0.0120 0.0000 0.0000 0.0197 0.0000 0.0000 0.0117 -0.0172 ( 38.29%) 0.6188* H 9 s(100.00%) 1.0000 0.0020 21. (1.98777) BD ( 1) C 6- H 7 ( 61.06%) 0.7814* C 6 s( 30.26%)p 2.30( 69.65%)d 0.00( 0.09%) 0.0000 0.5501 0.0058 -0.0006 0.7045 -0.0064 -0.4471 -0.0156 0.0000 0.0000 -0.0211 0.0000 0.0000 0.0124 -0.0173 ( 38.94%) 0.6240* H 7 s(100.00%) 1.0000 0.0008 22. (1.98734) BD ( 1) C 6- H 8 ( 60.71%) 0.7792* C 6 s( 29.86%)p 2.35( 70.05%)d 0.00( 0.09%) 0.0000 0.5463 0.0088 0.0007 -0.7090 0.0059 -0.4442 -0.0218 0.0000 0.0000 0.0211 0.0000 0.0000 0.0126 -0.0175 ( 39.29%) 0.6268* H 8 s(100.00%) 1.0000 0.0019 ---------------- non-Lewis ---------------------------------------------------- 23. (0.00642) BD*( 1) C 1- C 2 ( 51.40%) 0.7169* C 1 s( 39.83%)p 1.51( 60.09%)d 0.00( 0.08%) 0.0000 0.6309 -0.0168 0.0000 0.0002 -0.0086 -0.7745 -0.0320 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0234 -0.0170 ( 48.60%) -0.6971* C 2 s( 38.41%)p 1.60( 61.53%)d 0.00( 0.06%) 0.0000 0.6194 -0.0200 0.0009 0.0003 -0.0201 0.7836 0.0294 0.0000 0.0000 0.0019 0.0000 0.0000 -0.0201 -0.0150 24. (0.08759) BD*( 2) C 1- C 2 ( 49.63%) 0.7045* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9991 0.0331 0.0000 -0.0003 0.0264 0.0000 0.0000 ( 50.37%) -0.7097* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0253 0.0000 -0.0055 -0.0247 0.0000 0.0000 25. (0.00958) BD*( 1) C 1- H 13 ( 39.29%) 0.6268* C 1 s( 29.86%)p 2.35( 70.05%)d 0.00( 0.09%) 0.0000 -0.5463 -0.0088 -0.0007 -0.7090 0.0059 -0.4442 -0.0218 0.0000 0.0000 -0.0211 0.0000 0.0000 -0.0126 0.0175 ( 60.71%) -0.7792* H 13 s(100.00%) -1.0000 -0.0019 26. (0.00590) BD*( 1) C 1- H 14 ( 38.94%) 0.6240* C 1 s( 30.26%)p 2.30( 69.65%)d 0.00( 0.09%) 0.0000 -0.5501 -0.0058 0.0006 0.7045 -0.0064 -0.4471 -0.0156 0.0000 0.0000 0.0211 0.0000 0.0000 -0.0124 0.0173 ( 61.06%) -0.7814* H 14 s(100.00%) -1.0000 -0.0008 27. (0.01754) BD*( 1) C 2- C 3 ( 50.14%) 0.7081* C 2 s( 33.78%)p 1.96( 66.16%)d 0.00( 0.06%) 0.0000 -0.5812 0.0023 0.0015 -0.6711 -0.0024 0.4594 0.0085 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0082 0.0157 ( 49.86%) -0.7061* C 3 s( 34.04%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5834 0.0063 -0.0002 0.6685 0.0011 -0.4604 -0.0121 0.0000 0.0000 0.0165 0.0000 0.0000 -0.0086 0.0149 28. (0.01767) BD*( 1) C 2- H 12 ( 38.29%) 0.6188* C 2 s( 27.77%)p 2.60( 72.15%)d 0.00( 0.08%) 0.0000 -0.5266 -0.0205 -0.0005 0.7405 -0.0071 0.4158 -0.0120 0.0000 0.0000 -0.0197 0.0000 0.0000 -0.0117 0.0172 ( 61.71%) -0.7856* H 12 s(100.00%) -1.0000 -0.0020 29. (0.01029) BD*( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 38.25%)p 1.61( 61.68%)d 0.00( 0.06%) 0.0000 0.6183 -0.0147 0.0004 -0.0012 0.0084 -0.7851 -0.0182 0.0000 0.0000 0.0017 0.0000 0.0000 -0.0200 -0.0152 ( 50.00%) -0.7071* C 4 s( 38.25%)p 1.61( 61.68%)d 0.00( 0.06%) 0.0000 0.6183 -0.0147 0.0004 0.0012 -0.0084 0.7851 0.0182 0.0000 0.0000 0.0017 0.0000 0.0000 -0.0200 -0.0152 30. (0.14677) BD*( 2) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0181 0.0000 0.0054 0.0242 0.0000 0.0000 ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0181 0.0000 -0.0054 -0.0242 0.0000 0.0000 31. (0.01801) BD*( 1) C 3- H 11 ( 38.45%) 0.6201* C 3 s( 27.69%)p 2.61( 72.23%)d 0.00( 0.08%) 0.0000 -0.5259 -0.0185 0.0006 -0.7430 0.0077 -0.4126 0.0021 0.0000 0.0000 -0.0193 0.0000 0.0000 -0.0123 0.0171 ( 61.55%) -0.7845* H 11 s(100.00%) -1.0000 -0.0026 32. (0.01754) BD*( 1) C 4- C 5 ( 49.86%) 0.7061* C 4 s( 34.04%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5834 -0.0063 0.0002 0.6685 0.0011 -0.4604 -0.0121 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0086 -0.0149 ( 50.14%) -0.7081* C 5 s( 33.78%)p 1.96( 66.16%)d 0.00( 0.06%) 0.0000 0.5812 -0.0023 -0.0015 -0.6711 -0.0024 0.4594 0.0085 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0082 -0.0157 33. (0.01801) BD*( 1) C 4- H 10 ( 38.45%) 0.6201* C 4 s( 27.69%)p 2.61( 72.23%)d 0.00( 0.08%) 0.0000 -0.5259 -0.0185 0.0006 0.7430 -0.0077 0.4126 -0.0021 0.0000 0.0000 -0.0193 0.0000 0.0000 -0.0123 0.0171 ( 61.55%) -0.7845* H 10 s(100.00%) -1.0000 -0.0026 34. (0.00642) BD*( 1) C 5- C 6 ( 48.60%) 0.6971* C 5 s( 38.41%)p 1.60( 61.53%)d 0.00( 0.06%) 0.0000 -0.6194 0.0200 -0.0009 0.0003 -0.0201 0.7836 0.0294 0.0000 0.0000 -0.0019 0.0000 0.0000 0.0201 0.0150 ( 51.40%) -0.7169* C 6 s( 39.83%)p 1.51( 60.09%)d 0.00( 0.08%) 0.0000 -0.6309 0.0168 0.0000 0.0002 -0.0086 -0.7745 -0.0320 0.0000 0.0000 0.0005 0.0000 0.0000 0.0234 0.0170 35. (0.08759) BD*( 2) C 5- C 6 ( 50.37%) 0.7097* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0253 0.0000 -0.0055 -0.0247 0.0000 0.0000 ( 49.63%) -0.7045* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0331 0.0000 -0.0003 0.0264 0.0000 0.0000 36. (0.01767) BD*( 1) C 5- H 9 ( 38.29%) 0.6188* C 5 s( 27.77%)p 2.60( 72.15%)d 0.00( 0.08%) 0.0000 -0.5266 -0.0205 -0.0005 -0.7405 0.0071 -0.4158 0.0120 0.0000 0.0000 -0.0197 0.0000 0.0000 -0.0117 0.0172 ( 61.71%) -0.7856* H 9 s(100.00%) -1.0000 -0.0020 37. (0.00590) BD*( 1) C 6- H 7 ( 38.94%) 0.6240* C 6 s( 30.26%)p 2.30( 69.65%)d 0.00( 0.09%) 0.0000 -0.5501 -0.0058 0.0006 -0.7045 0.0064 0.4471 0.0156 0.0000 0.0000 0.0211 0.0000 0.0000 -0.0124 0.0173 ( 61.06%) -0.7814* H 7 s(100.00%) -1.0000 -0.0008 38. (0.00958) BD*( 1) C 6- H 8 ( 39.29%) 0.6268* C 6 s( 29.86%)p 2.35( 70.05%)d 0.00( 0.09%) 0.0000 -0.5463 -0.0088 -0.0007 0.7090 -0.0059 0.4442 0.0218 0.0000 0.0000 -0.0211 0.0000 0.0000 -0.0126 0.0175 ( 60.71%) -0.7792* H 8 s(100.00%) -1.0000 -0.0019 39. (0.00367) RY ( 1) C 1 s( 0.16%)p99.99( 93.08%)d43.44( 6.76%) 0.0000 -0.0046 0.0361 0.0152 -0.0165 -0.9622 0.0028 0.0689 0.0000 0.0000 0.2600 0.0000 0.0000 0.0071 0.0046 40. (0.00061) RY ( 2) C 1 s( 0.00%)p 1.00( 93.95%)d 0.06( 6.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 0.9689 0.0000 0.0944 -0.2272 0.0000 0.0000 41. (0.00050) RY ( 3) C 1 s( 12.35%)p 6.74( 83.28%)d 0.35( 4.37%) 0.0000 0.0022 0.3409 -0.0853 -0.0081 0.1172 -0.0493 0.9036 0.0000 0.0000 0.1475 0.0000 0.0000 0.1459 0.0255 42. (0.00003) RY ( 4) C 1 s( 58.65%)p 0.00( 0.06%)d 0.70( 41.30%) 43. (0.00000) RY ( 5) C 1 s( 72.13%)p 0.22( 15.92%)d 0.17( 11.95%) 44. (0.00000) RY ( 6) C 1 s( 8.12%)p 0.62( 5.02%)d10.69( 86.86%) 45. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 4.41%)d21.68( 95.59%) 46. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 1.71%)d57.41( 98.29%) 47. (0.00000) RY ( 9) C 1 s( 38.54%)p 0.01( 0.25%)d 1.59( 61.21%) 48. (0.00000) RY (10) C 1 s( 10.11%)p 0.26( 2.60%)d 8.63( 87.29%) 49. (0.00507) RY ( 1) C 2 s( 0.76%)p99.99( 93.24%)d 7.95( 6.00%) 0.0000 -0.0073 0.0835 -0.0229 0.0193 0.7224 0.0050 0.6404 0.0000 0.0000 0.2102 0.0000 0.0000 0.1258 -0.0029 50. (0.00257) RY ( 2) C 2 s( 0.72%)p99.99( 95.19%)d 5.71( 4.10%) 0.0000 0.0192 0.0756 0.0331 -0.0027 0.6190 0.0285 -0.7536 0.0000 0.0000 0.1876 0.0000 0.0000 -0.0759 0.0002 51. (0.00089) RY ( 3) C 2 s( 0.00%)p 1.00( 28.25%)d 2.54( 71.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0295 -0.5306 0.0000 -0.4104 0.7410 0.0000 0.0000 52. (0.00020) RY ( 4) C 2 s( 61.28%)p 0.03( 1.56%)d 0.61( 37.17%) 0.0000 0.0047 0.7599 0.1881 0.0110 -0.0939 0.0320 -0.0749 0.0000 0.0000 -0.0921 0.0000 0.0000 0.6022 0.0235 53. (0.00007) RY ( 5) C 2 s( 43.96%)p 0.09( 4.13%)d 1.18( 51.91%) 54. (0.00003) RY ( 6) C 2 s( 50.68%)p 0.07( 3.77%)d 0.90( 45.55%) 55. (0.00002) RY ( 7) C 2 s( 0.00%)p 1.00( 71.44%)d 0.40( 28.56%) 56. (0.00000) RY ( 8) C 2 s( 41.64%)p 0.05( 2.24%)d 1.35( 56.11%) 57. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 58. (0.00000) RY (10) C 2 s( 1.01%)p 0.04( 0.04%)d97.96( 98.95%) 59. (0.00529) RY ( 1) C 3 s( 1.65%)p56.25( 92.71%)d 3.42( 5.64%) 0.0000 -0.0023 0.1259 0.0248 -0.0170 -0.7964 -0.0030 -0.5408 0.0000 0.0000 0.1986 0.0000 0.0000 0.1303 0.0003 60. (0.00290) RY ( 2) C 3 s( 0.09%)p99.99( 95.90%)d43.95( 4.01%) 0.0000 0.0043 0.0261 -0.0146 0.0014 -0.5362 -0.0181 0.8192 0.0000 0.0000 0.1516 0.0000 0.0000 -0.1309 -0.0003 61. (0.00089) RY ( 3) C 3 s( 0.00%)p 1.00( 46.61%)d 1.15( 53.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 0.6822 0.0000 -0.3615 0.6350 0.0000 0.0000 62. (0.00030) RY ( 4) C 3 s( 0.00%)p 1.00( 53.43%)d 0.87( 46.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.7309 0.0000 -0.3332 0.5956 0.0000 0.0000 63. (0.00016) RY ( 5) C 3 s( 67.23%)p 0.07( 4.69%)d 0.42( 28.08%) 0.0000 0.0030 0.7893 -0.2220 -0.0205 0.1810 -0.0245 0.1145 0.0000 0.0000 0.2599 0.0000 0.0000 0.4618 0.0028 64. (0.00008) RY ( 6) C 3 s( 77.11%)p 0.00( 0.15%)d 0.29( 22.73%) 65. (0.00001) RY ( 7) C 3 s( 2.51%)p 1.91( 4.79%)d36.91( 92.70%) 66. (0.00000) RY ( 8) C 3 s( 49.12%)p 0.04( 1.82%)d 1.00( 49.06%) 67. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 68. (0.00000) RY (10) C 3 s( 2.29%)p 0.06( 0.13%)d42.53( 97.58%) 69. (0.00529) RY ( 1) C 4 s( 1.65%)p56.25( 92.71%)d 3.42( 5.64%) 0.0000 -0.0023 0.1259 0.0248 0.0170 0.7964 0.0030 0.5408 0.0000 0.0000 0.1986 0.0000 0.0000 0.1303 0.0003 70. (0.00290) RY ( 2) C 4 s( 0.09%)p99.99( 95.90%)d43.95( 4.01%) 0.0000 0.0043 0.0261 -0.0146 -0.0014 0.5362 0.0181 -0.8192 0.0000 0.0000 0.1516 0.0000 0.0000 -0.1309 -0.0003 71. (0.00089) RY ( 3) C 4 s( 0.00%)p 1.00( 46.61%)d 1.15( 53.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 0.6822 0.0000 0.3615 -0.6350 0.0000 0.0000 72. (0.00030) RY ( 4) C 4 s( 0.00%)p 1.00( 53.43%)d 0.87( 46.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.7309 0.0000 -0.3332 0.5956 0.0000 0.0000 73. (0.00016) RY ( 5) C 4 s( 67.23%)p 0.07( 4.69%)d 0.42( 28.08%) 0.0000 0.0030 0.7893 -0.2220 0.0205 -0.1810 0.0245 -0.1145 0.0000 0.0000 0.2599 0.0000 0.0000 0.4618 0.0028 74. (0.00008) RY ( 6) C 4 s( 77.11%)p 0.00( 0.15%)d 0.29( 22.73%) 75. (0.00001) RY ( 7) C 4 s( 2.51%)p 1.91( 4.79%)d36.91( 92.70%) 76. (0.00000) RY ( 8) C 4 s( 49.12%)p 0.04( 1.82%)d 1.00( 49.06%) 77. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 78. (0.00000) RY (10) C 4 s( 2.29%)p 0.06( 0.13%)d42.53( 97.58%) 79. (0.00507) RY ( 1) C 5 s( 0.76%)p99.99( 93.24%)d 7.95( 6.00%) 0.0000 -0.0073 0.0835 -0.0229 -0.0193 -0.7224 -0.0050 -0.6404 0.0000 0.0000 0.2102 0.0000 0.0000 0.1258 -0.0029 80. (0.00257) RY ( 2) C 5 s( 0.72%)p99.99( 95.19%)d 5.71( 4.10%) 0.0000 0.0192 0.0756 0.0331 0.0027 -0.6190 -0.0285 0.7536 0.0000 0.0000 0.1876 0.0000 0.0000 -0.0759 0.0002 81. (0.00089) RY ( 3) C 5 s( 0.00%)p 1.00( 28.25%)d 2.54( 71.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0295 0.5306 0.0000 -0.4104 0.7410 0.0000 0.0000 82. (0.00020) RY ( 4) C 5 s( 61.28%)p 0.03( 1.56%)d 0.61( 37.17%) 0.0000 0.0047 0.7599 0.1881 -0.0110 0.0939 -0.0320 0.0749 0.0000 0.0000 -0.0921 0.0000 0.0000 0.6022 0.0235 83. (0.00007) RY ( 5) C 5 s( 43.96%)p 0.09( 4.13%)d 1.18( 51.91%) 84. (0.00003) RY ( 6) C 5 s( 50.68%)p 0.07( 3.77%)d 0.90( 45.55%) 85. (0.00002) RY ( 7) C 5 s( 0.00%)p 1.00( 71.44%)d 0.40( 28.56%) 86. (0.00000) RY ( 8) C 5 s( 41.64%)p 0.05( 2.24%)d 1.35( 56.11%) 87. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 88. (0.00000) RY (10) C 5 s( 1.01%)p 0.04( 0.04%)d97.96( 98.95%) 89. (0.00367) RY ( 1) C 6 s( 0.16%)p99.99( 93.08%)d43.44( 6.76%) 0.0000 -0.0046 0.0361 0.0152 0.0165 0.9622 -0.0028 -0.0689 0.0000 0.0000 0.2600 0.0000 0.0000 0.0071 0.0046 90. (0.00061) RY ( 2) C 6 s( 0.00%)p 1.00( 93.95%)d 0.06( 6.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 0.9689 0.0000 -0.0944 0.2272 0.0000 0.0000 91. (0.00050) RY ( 3) C 6 s( 12.35%)p 6.74( 83.28%)d 0.35( 4.37%) 0.0000 0.0022 0.3409 -0.0853 0.0081 -0.1172 0.0493 -0.9036 0.0000 0.0000 0.1475 0.0000 0.0000 0.1459 0.0255 92. (0.00003) RY ( 4) C 6 s( 58.65%)p 0.00( 0.06%)d 0.70( 41.30%) 93. (0.00000) RY ( 5) C 6 s( 72.13%)p 0.22( 15.92%)d 0.17( 11.95%) 94. (0.00000) RY ( 6) C 6 s( 8.12%)p 0.62( 5.02%)d10.69( 86.86%) 95. (0.00000) RY ( 7) C 6 s( 0.00%)p 1.00( 4.41%)d21.68( 95.59%) 96. (0.00000) RY ( 8) C 6 s( 0.00%)p 1.00( 1.71%)d57.41( 98.29%) 97. (0.00000) RY ( 9) C 6 s( 38.54%)p 0.01( 0.25%)d 1.59( 61.21%) 98. (0.00000) RY (10) C 6 s( 10.11%)p 0.26( 2.60%)d 8.63( 87.29%) 99. (0.00055) RY ( 1) H 7 s(100.00%) -0.0008 1.0000 100. (0.00086) RY ( 1) H 8 s(100.00%) -0.0019 1.0000 101. (0.00117) RY ( 1) H 9 s(100.00%) -0.0020 1.0000 102. (0.00128) RY ( 1) H 10 s(100.00%) -0.0026 1.0000 103. (0.00128) RY ( 1) H 11 s(100.00%) -0.0026 1.0000 104. (0.00117) RY ( 1) H 12 s(100.00%) -0.0020 1.0000 105. (0.00086) RY ( 1) H 13 s(100.00%) -0.0019 1.0000 106. (0.00055) RY ( 1) H 14 s(100.00%) -0.0008 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. BD ( 2) C 1- C 2 90.0 270.0 0.9 270.8 89.1 0.9 85.8 89.1 11. BD ( 1) C 2- C 3 90.0 325.5 90.0 326.9 1.4 90.0 146.7 1.2 14. BD ( 2) C 3- C 4 90.0 269.9 0.9 265.7 89.1 0.9 85.7 89.1 16. BD ( 1) C 4- C 5 90.0 325.5 90.0 326.7 1.2 90.0 146.9 1.4 19. BD ( 2) C 5- C 6 90.0 270.0 0.9 265.8 89.1 0.9 90.8 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 25. BD*( 1) C 1- H 13 0.78 1.08 0.026 7. BD ( 1) C 1- C 2 26. BD*( 1) C 1- H 14 0.90 1.09 0.028 7. BD ( 1) C 1- C 2 27. BD*( 1) C 2- C 3 1.89 1.12 0.041 7. BD ( 1) C 1- C 2 28. BD*( 1) C 2- H 12 1.46 1.07 0.035 7. BD ( 1) C 1- C 2 29. BD*( 1) C 3- C 4 1.35 1.26 0.037 7. BD ( 1) C 1- C 2 59. RY ( 1) C 3 1.89 1.79 0.052 7. BD ( 1) C 1- C 2 60. RY ( 2) C 3 0.55 1.47 0.025 7. BD ( 1) C 1- C 2 104. RY ( 1) H 12 0.67 1.23 0.026 8. BD ( 2) C 1- C 2 30. BD*( 2) C 3- C 4 14.89 0.31 0.061 8. BD ( 2) C 1- C 2 61. RY ( 3) C 3 1.06 1.59 0.037 9. BD ( 1) C 1- H 13 23. BD*( 1) C 1- C 2 0.53 1.14 0.022 9. BD ( 1) C 1- H 13 28. BD*( 1) C 2- H 12 4.15 0.95 0.056 9. BD ( 1) C 1- H 13 50. RY ( 2) C 2 1.57 1.31 0.040 10. BD ( 1) C 1- H 14 23. BD*( 1) C 1- C 2 0.64 1.14 0.024 10. BD ( 1) C 1- H 14 27. BD*( 1) C 2- C 3 4.71 1.00 0.061 10. BD ( 1) C 1- H 14 49. RY ( 1) C 2 1.19 1.66 0.040 11. BD ( 1) C 2- C 3 23. BD*( 1) C 1- C 2 1.76 1.22 0.041 11. BD ( 1) C 2- C 3 26. BD*( 1) C 1- H 14 1.78 1.04 0.038 11. BD ( 1) C 2- C 3 29. BD*( 1) C 3- C 4 1.93 1.22 0.043 11. BD ( 1) C 2- C 3 32. BD*( 1) C 4- C 5 2.58 1.07 0.047 11. BD ( 1) C 2- C 3 39. RY ( 1) C 1 1.88 1.67 0.050 11. BD ( 1) C 2- C 3 69. RY ( 1) C 4 1.65 1.74 0.048 11. BD ( 1) C 2- C 3 70. RY ( 2) C 4 0.75 1.42 0.029 12. BD ( 1) C 2- H 12 23. BD*( 1) C 1- C 2 0.76 1.14 0.026 12. BD ( 1) C 2- H 12 25. BD*( 1) C 1- H 13 3.60 0.95 0.052 12. BD ( 1) C 2- H 12 31. BD*( 1) C 3- H 11 2.81 0.94 0.046 12. BD ( 1) C 2- H 12 39. RY ( 1) C 1 0.90 1.59 0.034 12. BD ( 1) C 2- H 12 59. RY ( 1) C 3 0.53 1.66 0.026 13. BD ( 1) C 3- C 4 23. BD*( 1) C 1- C 2 1.23 1.26 0.035 13. BD ( 1) C 3- C 4 27. BD*( 1) C 2- C 3 1.81 1.12 0.040 13. BD ( 1) C 3- C 4 31. BD*( 1) C 3- H 11 1.38 1.06 0.034 13. BD ( 1) C 3- C 4 32. BD*( 1) C 4- C 5 1.81 1.12 0.040 13. BD ( 1) C 3- C 4 33. BD*( 1) C 4- H 10 1.38 1.06 0.034 13. BD ( 1) C 3- C 4 34. BD*( 1) C 5- C 6 1.23 1.26 0.035 13. BD ( 1) C 3- C 4 49. RY ( 1) C 2 2.06 1.78 0.054 13. BD ( 1) C 3- C 4 79. RY ( 1) C 5 2.06 1.78 0.054 14. BD ( 2) C 3- C 4 24. BD*( 2) C 1- C 2 16.25 0.31 0.063 14. BD ( 2) C 3- C 4 35. BD*( 2) C 5- C 6 16.25 0.31 0.063 14. BD ( 2) C 3- C 4 51. RY ( 3) C 2 0.92 1.83 0.037 14. BD ( 2) C 3- C 4 81. RY ( 3) C 5 0.92 1.83 0.037 15. BD ( 1) C 3- H 11 28. BD*( 1) C 2- H 12 2.66 0.94 0.045 15. BD ( 1) C 3- H 11 29. BD*( 1) C 3- C 4 0.82 1.13 0.027 15. BD ( 1) C 3- H 11 33. BD*( 1) C 4- H 10 4.03 0.94 0.055 15. BD ( 1) C 3- H 11 49. RY ( 1) C 2 0.57 1.65 0.027 15. BD ( 1) C 3- H 11 70. RY ( 2) C 4 0.71 1.34 0.027 16. BD ( 1) C 4- C 5 27. BD*( 1) C 2- C 3 2.58 1.07 0.047 16. BD ( 1) C 4- C 5 29. BD*( 1) C 3- C 4 1.93 1.22 0.043 16. BD ( 1) C 4- C 5 34. BD*( 1) C 5- C 6 1.76 1.22 0.041 16. BD ( 1) C 4- C 5 37. BD*( 1) C 6- H 7 1.78 1.04 0.038 16. BD ( 1) C 4- C 5 59. RY ( 1) C 3 1.65 1.74 0.048 16. BD ( 1) C 4- C 5 60. RY ( 2) C 3 0.75 1.42 0.029 16. BD ( 1) C 4- C 5 89. RY ( 1) C 6 1.88 1.67 0.050 17. BD ( 1) C 4- H 10 29. BD*( 1) C 3- C 4 0.82 1.13 0.027 17. BD ( 1) C 4- H 10 31. BD*( 1) C 3- H 11 4.03 0.94 0.055 17. BD ( 1) C 4- H 10 36. BD*( 1) C 5- H 9 2.66 0.94 0.045 17. BD ( 1) C 4- H 10 60. RY ( 2) C 3 0.71 1.34 0.027 17. BD ( 1) C 4- H 10 79. RY ( 1) C 5 0.57 1.65 0.027 18. BD ( 1) C 5- C 6 29. BD*( 1) C 3- C 4 1.35 1.26 0.037 18. BD ( 1) C 5- C 6 32. BD*( 1) C 4- C 5 1.89 1.12 0.041 18. BD ( 1) C 5- C 6 36. BD*( 1) C 5- H 9 1.46 1.07 0.035 18. BD ( 1) C 5- C 6 37. BD*( 1) C 6- H 7 0.90 1.09 0.028 18. BD ( 1) C 5- C 6 38. BD*( 1) C 6- H 8 0.78 1.08 0.026 18. BD ( 1) C 5- C 6 69. RY ( 1) C 4 1.89 1.79 0.052 18. BD ( 1) C 5- C 6 70. RY ( 2) C 4 0.55 1.47 0.025 18. BD ( 1) C 5- C 6 101. RY ( 1) H 9 0.67 1.23 0.026 19. BD ( 2) C 5- C 6 30. BD*( 2) C 3- C 4 14.89 0.31 0.061 19. BD ( 2) C 5- C 6 71. RY ( 3) C 4 1.06 1.59 0.037 20. BD ( 1) C 5- H 9 33. BD*( 1) C 4- H 10 2.81 0.94 0.046 20. BD ( 1) C 5- H 9 34. BD*( 1) C 5- C 6 0.76 1.14 0.026 20. BD ( 1) C 5- H 9 38. BD*( 1) C 6- H 8 3.60 0.95 0.052 20. BD ( 1) C 5- H 9 69. RY ( 1) C 4 0.53 1.66 0.026 20. BD ( 1) C 5- H 9 89. RY ( 1) C 6 0.90 1.59 0.034 21. BD ( 1) C 6- H 7 32. BD*( 1) C 4- C 5 4.71 1.00 0.061 21. BD ( 1) C 6- H 7 34. BD*( 1) C 5- C 6 0.64 1.14 0.024 21. BD ( 1) C 6- H 7 79. RY ( 1) C 5 1.19 1.66 0.040 22. BD ( 1) C 6- H 8 34. BD*( 1) C 5- C 6 0.53 1.14 0.022 22. BD ( 1) C 6- H 8 36. BD*( 1) C 5- H 9 4.15 0.95 0.056 22. BD ( 1) C 6- H 8 80. RY ( 2) C 5 1.57 1.31 0.040 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H8) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.18406 2. CR ( 1) C 2 2.00000 -10.19326 3. CR ( 1) C 3 2.00000 -10.19244 4. CR ( 1) C 4 2.00000 -10.19244 5. CR ( 1) C 5 2.00000 -10.19326 6. CR ( 1) C 6 2.00000 -10.18406 7. BD ( 1) C 1- C 2 1.98985 -0.60929 27(g),59(v),28(g),29(v) 26(g),25(g),104(v),60(v) 8. BD ( 2) C 1- C 2 1.91467 -0.26156 30(v),61(v) 9. BD ( 1) C 1- H 13 1.98734 -0.48223 28(v),50(v),23(g) 10. BD ( 1) C 1- H 14 1.98777 -0.48265 27(v),49(v),23(g) 11. BD ( 1) C 2- C 3 1.98080 -0.56062 32(v),29(g),39(v),26(v) 23(g),69(v),70(v) 12. BD ( 1) C 2- H 12 1.97882 -0.47832 25(v),31(v),39(v),23(g) 59(v) 13. BD ( 1) C 3- C 4 1.98423 -0.60443 49(v),79(v),27(g),32(g) 31(g),33(g),23(v),34(v) 14. BD ( 2) C 3- C 4 1.84331 -0.25612 24(v),35(v),51(v),81(v) 15. BD ( 1) C 3- H 11 1.97861 -0.47829 33(v),28(v),29(g),70(v) 49(v) 16. BD ( 1) C 4- C 5 1.98080 -0.56062 27(v),29(g),89(v),37(v) 34(g),59(v),60(v) 17. BD ( 1) C 4- H 10 1.97861 -0.47829 31(v),36(v),29(g),60(v) 79(v) 18. BD ( 1) C 5- C 6 1.98985 -0.60929 32(g),69(v),36(g),29(v) 37(g),38(g),101(v),70(v) 19. BD ( 2) C 5- C 6 1.91467 -0.26156 30(v),71(v) 20. BD ( 1) C 5- H 9 1.97882 -0.47832 38(v),33(v),89(v),34(g) 69(v) 21. BD ( 1) C 6- H 7 1.98777 -0.48265 32(v),79(v),34(g) 22. BD ( 1) C 6- H 8 1.98734 -0.48223 36(v),80(v),34(g) ------ non-Lewis ---------------------------------- 23. BD*( 1) C 1- C 2 0.00642 0.65931 24. BD*( 2) C 1- C 2 0.08759 0.04899 25. BD*( 1) C 1- H 13 0.00958 0.47112 26. BD*( 1) C 1- H 14 0.00590 0.47896 27. BD*( 1) C 2- C 3 0.01754 0.51424 28. BD*( 1) C 2- H 12 0.01767 0.46467 29. BD*( 1) C 3- C 4 0.01029 0.65442 30. BD*( 2) C 3- C 4 0.14677 0.05317 31. BD*( 1) C 3- H 11 0.01801 0.45962 32. BD*( 1) C 4- C 5 0.01754 0.51424 33. BD*( 1) C 4- H 10 0.01801 0.45962 34. BD*( 1) C 5- C 6 0.00642 0.65931 35. BD*( 2) C 5- C 6 0.08759 0.04899 36. BD*( 1) C 5- H 9 0.01767 0.46467 37. BD*( 1) C 6- H 7 0.00590 0.47896 38. BD*( 1) C 6- H 8 0.00958 0.47112 39. RY ( 1) C 1 0.00367 1.11047 40. RY ( 2) C 1 0.00061 0.64751 41. RY ( 3) C 1 0.00050 0.77709 42. RY ( 4) C 1 0.00003 2.12109 43. RY ( 5) C 1 0.00000 1.99881 44. RY ( 6) C 1 0.00000 2.19028 45. RY ( 7) C 1 0.00000 1.71701 46. RY ( 8) C 1 0.00000 1.82360 47. RY ( 9) C 1 0.00000 2.94191 48. RY (10) C 1 0.00000 2.09480 49. RY ( 1) C 2 0.00507 1.17338 50. RY ( 2) C 2 0.00257 0.82352 51. RY ( 3) C 2 0.00089 1.57653 52. RY ( 4) C 2 0.00020 1.79831 53. RY ( 5) C 2 0.00007 2.83879 54. RY ( 6) C 2 0.00003 2.07291 55. RY ( 7) C 2 0.00002 1.00474 56. RY ( 8) C 2 0.00000 3.01366 57. RY ( 9) C 2 0.00000 1.78070 58. RY (10) C 2 0.00000 2.21372 59. RY ( 1) C 3 0.00529 1.18299 60. RY ( 2) C 3 0.00290 0.85796 61. RY ( 3) C 3 0.00089 1.33002 62. RY ( 4) C 3 0.00030 1.24097 63. RY ( 5) C 3 0.00016 1.83116 64. RY ( 6) C 3 0.00008 2.42530 65. RY ( 7) C 3 0.00001 2.23927 66. RY ( 8) C 3 0.00000 3.16438 67. RY ( 9) C 3 0.00000 1.79222 68. RY (10) C 3 0.00000 2.34974 69. RY ( 1) C 4 0.00529 1.18299 70. RY ( 2) C 4 0.00290 0.85796 71. RY ( 3) C 4 0.00089 1.33002 72. RY ( 4) C 4 0.00030 1.24097 73. RY ( 5) C 4 0.00016 1.83116 74. RY ( 6) C 4 0.00008 2.42530 75. RY ( 7) C 4 0.00001 2.23927 76. RY ( 8) C 4 0.00000 3.16438 77. RY ( 9) C 4 0.00000 1.79222 78. RY (10) C 4 0.00000 2.34974 79. RY ( 1) C 5 0.00507 1.17338 80. RY ( 2) C 5 0.00257 0.82352 81. RY ( 3) C 5 0.00089 1.57653 82. RY ( 4) C 5 0.00020 1.79831 83. RY ( 5) C 5 0.00007 2.83879 84. RY ( 6) C 5 0.00003 2.07291 85. RY ( 7) C 5 0.00002 1.00474 86. RY ( 8) C 5 0.00000 3.01366 87. RY ( 9) C 5 0.00000 1.78070 88. RY (10) C 5 0.00000 2.21372 89. RY ( 1) C 6 0.00367 1.11047 90. RY ( 2) C 6 0.00061 0.64751 91. RY ( 3) C 6 0.00050 0.77709 92. RY ( 4) C 6 0.00003 2.12109 93. RY ( 5) C 6 0.00000 1.99881 94. RY ( 6) C 6 0.00000 2.19028 95. RY ( 7) C 6 0.00000 1.71701 96. RY ( 8) C 6 0.00000 1.82360 97. RY ( 9) C 6 0.00000 2.94191 98. RY (10) C 6 0.00000 2.09480 99. RY ( 1) H 7 0.00055 0.61805 100. RY ( 1) H 8 0.00086 0.63136 101. RY ( 1) H 9 0.00117 0.61571 102. RY ( 1) H 10 0.00128 0.62339 103. RY ( 1) H 11 0.00128 0.62339 104. RY ( 1) H 12 0.00117 0.61571 105. RY ( 1) H 13 0.00086 0.63136 106. RY ( 1) H 14 0.00055 0.61805 ------------------------------- Total Lewis 43.46323 ( 98.7801%) Valence non-Lewis 0.48248 ( 1.0965%) Rydberg non-Lewis 0.05429 ( 0.1234%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND D 1 2 S 1 13 S 1 14 S 2 3 S 2 12 D 3 4 S 3 11 S 4 5 S 4 10 D 5 6 S 5 9 S 6 7 S 6 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2122802 words of 99953950 available 19 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 33 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.53677, f(w)=0.91642 converged after 53 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.53677 0.02784 0.91642 0.93044 0.93044 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 0 0 0 0 0 0 0 1 1 2. C 2 0 1 0 0 0 0 0 0 0 0 1 0 0 3. C 0 1 0 2 0 0 0 0 0 0 1 0 0 0 4. C 0 0 2 0 1 0 0 0 0 1 0 0 0 0 5. C 0 0 0 1 0 2 0 0 1 0 0 0 0 0 6. C 0 0 0 0 2 0 1 1 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 74.87 2 (2) 4.26 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 3 (2) 4.26 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 4 (2) 4.03 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 5 (2) 4.03 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 6 0.57 C 1- C 2, ( C 1- H 13), ( C 2- H 12), H 13 7 0.57 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 8 8 0.57 C 3- C 4, ( C 3- H 11), ( C 4- H 10), H 10 9 0.57 C 3- C 4, ( C 3- H 11), ( C 4- H 10), H 11 10 0.54 C 1- C 2, ( C 1- H 13), ( C 2- H 12), H 12 11 0.54 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 9 12 0.52 C 1- C 2, ( C 1- H 14), ( C 2- C 3), C 3 13 0.52 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 14 0.40 C 2- C 3, ( C 2- H 12), ( C 3- H 11), H 12 15 0.40 C 4- C 5, ( C 4- H 10), ( C 5- H 9), H 9 16 0.39 C 2- C 3, ( C 2- H 12), ( C 3- H 11), H 11 17 0.39 C 4- C 5, ( C 4- H 10), ( C 5- H 9), H 10 18 0.38 C 1- C 2, ( C 1- H 14), ( C 2- C 3), H 14 19 0.38 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 20 0.24 ( C 1- C 2), ( C 2- C 3), C 1, C 2 21 0.24 ( C 4- C 5), ( C 5- C 6), C 5, C 6 22 0.21 ( C 1- C 2), ( C 2- C 3), C 2, C 3 23 0.21 ( C 4- C 5), ( C 5- C 6), C 4, C 5 24 0.13 ( C 2- C 3), ( C 3- C 4), C 3, C 4 25 0.13 ( C 3- C 4), ( C 4- C 5), C 3, C 4 26 0.13 ( C 2- C 3), ( C 3- C 4), C 2, C 3 27 0.13 ( C 3- C 4), ( C 4- C 5), C 4, C 5 28 0.12 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 29 0.12 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 30-33 0.14 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0450 1.9323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.8778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.9323 0.0073 1.0725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.8778 --- 0.9852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0545 --- 0.0873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0725 0.0518 1.8421 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9852 --- 1.8284 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0873 --- 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.8421 0.0518 1.0725 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.8284 --- 0.9852 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0137 --- 0.0873 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0725 0.0073 1.9323 0.0000 0.0000 0.9806 c 0.0000 0.0000 0.0000 0.9852 --- 1.8778 0.0000 0.0000 0.7509 i 0.0000 0.0000 0.0000 0.0873 --- 0.0545 0.0000 0.0000 0.2297 6. C t 0.0000 0.0000 0.0000 0.0000 1.9323 0.0450 0.9910 0.9889 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.8778 --- 0.7717 0.7770 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0545 --- 0.2193 0.2119 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9910 0.0038 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7717 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2193 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9889 0.0000 0.0057 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7770 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2119 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9806 0.0000 0.0000 0.0000 0.0098 c 0.0000 0.0000 0.0000 0.0000 0.7509 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2297 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7538 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2265 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9889 0.9910 c 0.0000 0.0000 0.0000 0.7770 0.7717 i 0.0000 0.0000 0.0000 0.2119 0.2193 2. C t 0.0000 0.0000 0.9806 0.0000 0.0000 c 0.0000 0.0000 0.7509 0.0000 0.0000 i 0.0000 0.0000 0.2297 0.0000 0.0000 3. C t 0.0000 0.9803 0.0000 0.0000 0.0000 c 0.0000 0.7538 0.0000 0.0000 0.0000 i 0.0000 0.2265 0.0000 0.0000 0.0000 4. C t 0.9803 0.0000 0.0000 0.0000 0.0000 c 0.7538 0.0000 0.0000 0.0000 0.0000 i 0.2265 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0100 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0100 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0098 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0057 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0038 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9122 3.4266 0.4856 2. C 3.9854 3.6140 0.3714 3. C 3.8949 3.5675 0.3274 4. C 3.8949 3.5675 0.3274 5. C 3.9854 3.6140 0.3714 6. C 3.9122 3.4266 0.4856 7. H 0.9910 0.7717 0.2193 8. H 0.9889 0.7770 0.2119 9. H 0.9806 0.7509 0.2297 10. H 0.9803 0.7538 0.2265 11. H 0.9803 0.7538 0.2265 12. H 0.9806 0.7509 0.2297 13. H 0.9889 0.7770 0.2119 14. H 0.9910 0.7717 0.2193 $NRTSTR STR ! Wgt = 74.87% BOND D 1 2 S 1 13 S 1 14 S 2 3 S 2 12 D 3 4 S 3 11 S 4 5 S 4 10 D 5 6 S 5 9 S 6 7 S 6 8 END END $END Maximum scratch memory used by NBO was 2270817 words Maximum scratch memory used by G09NBO was 65472 words Read Unf file /scratch/webmo-13362/124448/Gau-31562.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H8 trans-1,3,5-hexatriene NAtoms= 14 NBasis= 106 NBsUse= 106 ICharg= 0 Multip= 1 NE= 44 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= 14 LenBuf= 4000 N= 14 0 0 0 0 Recovered energy= -233.398547172 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C6H8\BESSELMAN\18-May-2017\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C6 H8 trans-1,3,5-hexatriene\\0,1\C\C,1,1.343106\C,2,1.450041288,1,124.47 78794\C,3,1.35227015,2,124.3359396,1,180.,0\C,4,1.450041288,3,124.3359 396,2,180.,0\C,5,1.343106,4,124.4778794,3,180.,0\H,6,1.085586461,5,121 .7800631,4,180.,0\H,6,1.08781299,5,121.5457405,4,0.,0\H,5,1.090543733, 4,116.3330315,3,0.,0\H,4,1.09104494,3,118.9883393,2,0.,0\H,3,1.0910449 4,2,116.6757211,1,0.,0\H,2,1.090543733,1,119.189089,3,180.,0\H,1,1.087 81299,2,121.5457405,3,0.,0\H,1,1.085586461,2,121.7800631,3,180.,0\\Ver sion=EM64L-G09RevD.01\State=1-AG\HF=-233.3985472\RMSD=3.461e-09\Dipole =0.,0.,0.\Quadrupole=1.9852199,-3.6613294,1.6761095,0.,-0.1583455,0.\P G=C02H [SGH(C6H8)]\\@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 0 minutes 30.4 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 19:47:59 2017.