Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124444/Gau-29144.inp" -scrdir="/scratch/webmo-13362/124444/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29145. 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; --------------------- C6H10 cis cyclohexene --------------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 6 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.53743 B2 1.50992 B3 1.33705 B4 1.50992 B5 1.53495 B6 1.09694 B7 1.09902 B8 1.10206 B9 1.099 B10 1.08972 B11 1.08972 B12 1.10206 B13 1.099 B14 1.09902 B15 1.09694 A1 112.02631 A2 123.5416 A3 123.5416 A4 110.95656 A5 110.67024 A6 109.03365 A7 109.9956 A8 110.13567 A9 119.48125 A10 116.97687 A11 109.9956 A12 110.13567 A13 109.13733 A14 110.18889 D1 13.95952 D2 1.51281 D3 -44.17473 D4 -176.83997 D5 -59.71927 D6 77.73285 D7 -166.58421 D8 -178.68418 D9 -165.84806 D10 77.73285 D11 -166.58421 D12 75.99451 D13 -167.1015 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 1.537426 3 6 0 1.399710 0.000000 2.103694 4 6 0 2.490162 0.268836 1.378198 5 6 0 2.448537 0.636519 -0.085676 6 6 0 1.028074 0.998877 -0.548992 7 1 0 0.985118 1.036023 -1.644461 8 1 0 0.777312 2.006161 -0.187967 9 1 0 2.837928 -0.202323 -0.685054 10 1 0 3.134109 1.473815 -0.277304 11 1 0 3.471555 0.229116 1.850194 12 1 0 1.504803 -0.237440 3.162027 13 1 0 -0.547381 0.879145 1.914273 14 1 0 -0.553024 -0.871109 1.915750 15 1 0 0.251280 -1.007417 -0.360295 16 1 0 -1.003566 0.229820 -0.378572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537426 0.000000 3 C 2.526800 1.509917 0.000000 4 C 2.858778 2.509688 1.337050 0.000000 5 C 2.531369 3.005820 2.509688 1.509917 0.000000 6 C 1.534954 2.531369 2.858778 2.526800 1.537426 7 H 2.179003 3.488296 3.910742 3.462687 2.175089 8 H 2.159682 2.757876 3.108661 2.899142 2.163187 9 H 2.926443 3.610289 3.144284 2.144747 1.102059 10 H 3.474431 3.909989 3.293846 2.146468 1.098997 11 H 3.940483 3.493138 2.099833 1.089721 2.227136 12 H 3.509875 2.227136 1.089721 2.099833 3.493138 13 H 2.176457 1.102059 2.144747 3.144284 3.610289 14 H 2.175951 1.098997 2.146468 3.293846 3.909989 15 H 1.099019 2.163187 2.899142 3.108661 2.757876 16 H 1.096941 2.175089 3.462687 3.910742 3.488296 6 7 8 9 10 6 C 0.000000 7 H 1.096941 0.000000 8 H 1.099019 1.762307 0.000000 9 H 2.176457 2.426287 3.061149 0.000000 10 H 2.175951 2.584365 2.417823 1.750263 0.000000 11 H 3.509875 4.364183 3.817190 2.648605 2.487850 12 H 3.940483 4.999411 4.097005 4.071669 4.172773 13 H 2.926443 3.877855 2.728441 4.402998 4.325507 14 H 3.474431 4.321821 3.804484 4.325507 4.889080 15 H 2.159682 2.522548 3.063994 2.728441 3.804484 16 H 2.179003 2.491446 2.522548 3.877855 4.321821 11 12 13 14 15 11 H 0.000000 12 H 2.409709 0.000000 13 H 4.071669 2.648605 0.000000 14 H 4.172773 2.487850 1.750263 0.000000 15 H 4.097005 3.817190 3.061149 2.417823 0.000000 16 H 4.999411 4.364183 2.426287 2.584365 1.762307 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251589 0.725068 -1.192357 2 6 0 0.251589 1.481702 0.047803 3 6 0 0.119191 0.657814 1.306186 4 6 0 -0.119191 -0.657814 1.306186 5 6 0 -0.251589 -1.481702 0.047803 6 6 0 0.251589 -0.725068 -1.192357 7 1 0 -0.063119 -1.244123 -2.106042 8 1 0 1.350606 -0.723103 -1.191905 9 1 0 -1.305579 -1.772586 -0.090133 10 1 0 0.298085 -2.426298 0.163526 11 1 0 -0.223920 -1.183864 2.254761 12 1 0 0.223920 1.183864 2.254761 13 1 0 1.305579 1.772586 -0.090133 14 1 0 -0.298085 2.426298 0.163526 15 1 0 -1.350606 0.723103 -1.191905 16 1 0 0.063119 1.244123 -2.106042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7140776 4.5255941 2.5413354 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 **** 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 **** There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1508083677 Hartrees. NAtoms= 16 NActive= 16 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= 110 RedAO= T EigKep= 1.68D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28030394. 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) = -234.648296508 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17980 -10.17980 -10.17648 -10.17627 -10.17487 Alpha occ. eigenvalues -- -10.17402 -0.82297 -0.73360 -0.73189 -0.61242 Alpha occ. eigenvalues -- -0.59191 -0.50415 -0.48523 -0.44098 -0.41966 Alpha occ. eigenvalues -- -0.39998 -0.38139 -0.37420 -0.37184 -0.32253 Alpha occ. eigenvalues -- -0.31092 -0.29925 -0.23345 Alpha virt. eigenvalues -- 0.03416 0.09209 0.13075 0.13702 0.14142 Alpha virt. eigenvalues -- 0.16813 0.16904 0.17235 0.18761 0.19558 Alpha virt. eigenvalues -- 0.20064 0.24036 0.24089 0.26102 0.26508 Alpha virt. eigenvalues -- 0.34491 0.44035 0.50302 0.52602 0.54487 Alpha virt. eigenvalues -- 0.56714 0.58092 0.59611 0.62308 0.63177 Alpha virt. eigenvalues -- 0.65794 0.67600 0.67846 0.72330 0.73305 Alpha virt. eigenvalues -- 0.78613 0.81930 0.83186 0.85699 0.86079 Alpha virt. eigenvalues -- 0.87094 0.89932 0.90840 0.91590 0.93452 Alpha virt. eigenvalues -- 0.95806 0.96275 0.96778 1.00808 1.10223 Alpha virt. eigenvalues -- 1.12363 1.19910 1.27346 1.43148 1.43578 Alpha virt. eigenvalues -- 1.47264 1.53208 1.63040 1.64307 1.69932 Alpha virt. eigenvalues -- 1.73195 1.82083 1.85073 1.90257 1.91616 Alpha virt. eigenvalues -- 1.94260 1.95888 1.97488 2.02515 2.10810 Alpha virt. eigenvalues -- 2.14611 2.17251 2.18068 2.28862 2.35822 Alpha virt. eigenvalues -- 2.36032 2.39004 2.40653 2.48315 2.52731 Alpha virt. eigenvalues -- 2.56680 2.58078 2.68206 2.69286 2.88611 Alpha virt. eigenvalues -- 3.01630 4.11988 4.19896 4.22267 4.41244 Alpha virt. eigenvalues -- 4.47969 4.58998 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17980 -10.17980 -10.17648 -10.17627 -10.17487 1 1 C 1S 0.02121 0.02092 0.70181 0.70196 0.00206 2 2S 0.00112 0.00065 0.03536 0.03563 0.00001 3 2PX -0.00005 -0.00001 -0.00002 0.00004 0.00003 4 2PY -0.00010 0.00013 -0.00003 -0.00007 0.00001 5 2PZ 0.00004 -0.00010 0.00012 0.00007 -0.00009 6 3S 0.00219 0.00363 -0.01110 -0.01752 -0.00018 7 3PX 0.00055 0.00032 -0.00011 -0.00087 -0.00024 8 3PY 0.00125 0.00047 -0.00112 0.00200 -0.00011 9 3PZ 0.00085 0.00186 -0.00125 -0.00095 0.00019 10 4XX -0.00021 -0.00036 -0.00632 -0.00616 -0.00005 11 4YY -0.00032 -0.00042 -0.00656 -0.00607 -0.00002 12 4ZZ -0.00034 -0.00044 -0.00636 -0.00619 0.00000 13 4XY -0.00004 -0.00004 0.00011 -0.00005 0.00003 14 4XZ -0.00005 -0.00009 -0.00006 -0.00005 0.00001 15 4YZ -0.00005 -0.00010 -0.00008 -0.00003 0.00001 16 2 C 1S 0.70171 0.70168 -0.02113 -0.02128 -0.01740 17 2S 0.03551 0.03559 -0.00150 -0.00109 -0.00100 18 2PX 0.00001 0.00004 -0.00002 0.00009 0.00005 19 2PY -0.00005 -0.00005 0.00010 -0.00008 0.00016 20 2PZ 0.00001 0.00005 0.00009 0.00000 -0.00017 21 3S -0.01472 -0.01471 0.00482 0.00367 0.00227 22 3PX 0.00024 0.00028 -0.00024 -0.00100 -0.00022 23 3PY 0.00109 0.00147 -0.00131 -0.00068 -0.00088 24 3PZ -0.00056 -0.00004 -0.00161 -0.00121 0.00083 25 4XX -0.00623 -0.00622 -0.00001 0.00017 0.00009 26 4YY -0.00629 -0.00634 0.00004 0.00009 0.00006 27 4ZZ -0.00638 -0.00631 -0.00013 0.00001 -0.00012 28 4XY 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0.00026 0.00000 0.00001 0.00000 0.00000 108 2S 0.00273 0.00000 0.00007 0.00000 -0.00007 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00014 0.00000 -0.00014 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21724 102 2S 0.11705 0.16710 103 13 H 1S 0.00000 0.00008 0.21419 104 2S 0.00005 0.00122 0.11487 0.16305 105 14 H 1S -0.00001 -0.00051 -0.00046 -0.00787 0.21483 106 2S -0.00055 -0.00217 -0.00779 -0.02440 0.11494 107 15 H 1S 0.00000 0.00000 0.00000 0.00041 -0.00002 108 2S 0.00000 -0.00005 0.00041 0.00477 -0.00095 109 16 H 1S 0.00000 0.00000 -0.00002 -0.00093 0.00000 110 2S 0.00000 -0.00014 -0.00076 -0.00363 -0.00017 106 107 108 109 110 106 2S 0.16068 107 15 H 1S -0.00080 0.21444 108 2S -0.00415 0.11498 0.16337 109 16 H 1S -0.00012 -0.00048 -0.00751 0.21555 110 2S -0.00065 -0.00741 -0.02181 0.11590 0.16238 Gross orbital populations: 1 1 1 C 1S 1.99211 2 2S 0.67926 3 2PX 0.70877 4 2PY 0.69334 5 2PZ 0.70058 6 3S 0.59635 7 3PX 0.31841 8 3PY 0.25838 9 3PZ 0.29015 10 4XX 0.00788 11 4YY -0.00342 12 4ZZ 0.00227 13 4XY 0.00477 14 4XZ 0.00365 15 4YZ 0.01044 16 2 C 1S 1.99211 17 2S 0.68026 18 2PX 0.70970 19 2PY 0.70841 20 2PZ 0.69390 21 3S 0.59375 22 3PX 0.32552 23 3PY 0.31275 24 3PZ 0.25072 25 4XX 0.00618 26 4YY 0.00272 27 4ZZ -0.00370 28 4XY 0.00827 29 4XZ 0.00492 30 4YZ 0.00859 31 3 C 1S 1.99186 32 2S 0.70660 33 2PX 0.57509 34 2PY 0.75892 35 2PZ 0.71779 36 3S 0.51608 37 3PX 0.42784 38 3PY 0.19795 39 3PZ 0.20518 40 4XX -0.02342 41 4YY 0.00175 42 4ZZ 0.00753 43 4XY 0.00643 44 4XZ 0.00205 45 4YZ 0.01383 46 4 C 1S 1.99186 47 2S 0.70660 48 2PX 0.57509 49 2PY 0.75892 50 2PZ 0.71779 51 3S 0.51608 52 3PX 0.42784 53 3PY 0.19795 54 3PZ 0.20518 55 4XX -0.02342 56 4YY 0.00175 57 4ZZ 0.00753 58 4XY 0.00643 59 4XZ 0.00205 60 4YZ 0.01383 61 5 C 1S 1.99211 62 2S 0.68026 63 2PX 0.70970 64 2PY 0.70841 65 2PZ 0.69390 66 3S 0.59375 67 3PX 0.32552 68 3PY 0.31275 69 3PZ 0.25072 70 4XX 0.00618 71 4YY 0.00272 72 4ZZ -0.00370 73 4XY 0.00827 74 4XZ 0.00492 75 4YZ 0.00859 76 6 C 1S 1.99211 77 2S 0.67926 78 2PX 0.70877 79 2PY 0.69334 80 2PZ 0.70058 81 3S 0.59635 82 3PX 0.31841 83 3PY 0.25838 84 3PZ 0.29015 85 4XX 0.00788 86 4YY -0.00342 87 4ZZ 0.00227 88 4XY 0.00477 89 4XZ 0.00365 90 4YZ 0.01044 91 7 H 1S 0.53209 92 2S 0.33859 93 8 H 1S 0.53056 94 2S 0.33415 95 9 H 1S 0.52763 96 2S 0.33007 97 10 H 1S 0.52945 98 2S 0.33198 99 11 H 1S 0.53354 100 2S 0.34942 101 12 H 1S 0.53354 102 2S 0.34942 103 13 H 1S 0.52763 104 2S 0.33007 105 14 H 1S 0.52945 106 2S 0.33198 107 15 H 1S 0.53056 108 2S 0.33415 109 16 H 1S 0.53209 110 2S 0.33859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996463 0.373901 -0.038221 -0.014382 -0.038577 0.376878 2 C 0.373901 5.036312 0.376638 -0.035345 -0.029254 -0.038577 3 C -0.038221 0.376638 4.849024 0.713866 -0.035345 -0.014382 4 C -0.014382 -0.035345 0.713866 4.849024 0.376638 -0.038221 5 C -0.038577 -0.029254 -0.035345 0.376638 5.036312 0.373901 6 C 0.376878 -0.038577 -0.014382 -0.038221 0.373901 4.996463 7 H -0.033813 0.004588 0.000444 0.004197 -0.032379 0.368719 8 H -0.043737 -0.003861 0.000796 -0.002191 -0.039967 0.377953 9 H -0.005622 0.001107 -0.003126 -0.034947 0.361222 -0.031883 10 H 0.005280 0.000156 0.001920 -0.034171 0.368058 -0.034469 11 H -0.000158 0.006575 -0.040039 0.361026 -0.055079 0.004600 12 H 0.004600 -0.055079 0.361026 -0.040039 0.006575 -0.000158 13 H -0.031883 0.361222 -0.034947 -0.003126 0.001107 -0.005622 14 H -0.034469 0.368058 -0.034171 0.001920 0.000156 0.005280 15 H 0.377953 -0.039967 -0.002191 0.000796 -0.003861 -0.043737 16 H 0.368719 -0.032379 0.004197 0.000444 0.004588 -0.033813 7 8 9 10 11 12 1 C -0.033813 -0.043737 -0.005622 0.005280 -0.000158 0.004600 2 C 0.004588 -0.003861 0.001107 0.000156 0.006575 -0.055079 3 C 0.000444 0.000796 -0.003126 0.001920 -0.040039 0.361026 4 C 0.004197 -0.002191 -0.034947 -0.034171 0.361026 -0.040039 5 C -0.032379 -0.039967 0.361222 0.368058 -0.055079 0.006575 6 C 0.368719 0.377953 -0.031883 -0.034469 0.004600 -0.000158 7 H 0.609716 -0.037207 -0.005341 -0.000938 -0.000142 0.000010 8 H -0.037207 0.607771 0.005591 -0.005918 -0.000047 -0.000068 9 H -0.005341 0.005591 0.606980 -0.040515 0.001340 -0.000204 10 H -0.000938 -0.005918 -0.040515 0.605402 -0.003236 -0.000155 11 H -0.000142 -0.000047 0.001340 -0.003236 0.618434 -0.009895 12 H 0.000010 -0.000068 -0.000204 -0.000155 -0.009895 0.618434 13 H -0.000140 0.003208 -0.000059 0.000087 -0.000204 0.001340 14 H -0.000140 0.000076 0.000087 -0.000005 -0.000155 -0.003236 15 H -0.003683 0.005999 0.003208 0.000076 -0.000068 -0.000047 16 H -0.003218 -0.003683 -0.000140 -0.000140 0.000010 -0.000142 13 14 15 16 1 C -0.031883 -0.034469 0.377953 0.368719 2 C 0.361222 0.368058 -0.039967 -0.032379 3 C -0.034947 -0.034171 -0.002191 0.004197 4 C -0.003126 0.001920 0.000796 0.000444 5 C 0.001107 0.000156 -0.003861 0.004588 6 C -0.005622 0.005280 -0.043737 -0.033813 7 H -0.000140 -0.000140 -0.003683 -0.003218 8 H 0.003208 0.000076 0.005999 -0.003683 9 H -0.000059 0.000087 0.003208 -0.000140 10 H 0.000087 -0.000005 0.000076 -0.000140 11 H -0.000204 -0.000155 -0.000068 0.000010 12 H 0.001340 -0.003236 -0.000047 -0.000142 13 H 0.606980 -0.040515 0.005591 -0.005341 14 H -0.040515 0.605402 -0.005918 -0.000938 15 H 0.005591 -0.005918 0.607771 -0.037207 16 H -0.005341 -0.000938 -0.037207 0.609716 Mulliken charges: 1 1 C -0.262932 2 C -0.294094 3 C -0.105489 4 C -0.105489 5 C -0.294094 6 C -0.262932 7 H 0.129326 8 H 0.135286 9 H 0.142299 10 H 0.138567 11 H 0.117037 12 H 0.117037 13 H 0.142299 14 H 0.138567 15 H 0.135286 16 H 0.129326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001679 2 C -0.013228 3 C 0.011548 4 C 0.011548 5 C -0.013228 6 C 0.001679 Electronic spatial extent (au): = 553.4460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2279 Tot= 0.2279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8086 YY= -36.7744 ZZ= -37.7126 XY= 0.4494 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0434 YY= 0.9908 ZZ= 0.0526 XY= 0.4494 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.1445 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2491 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.5373 XYZ= 0.1167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.1409 YYYY= -343.3268 ZZZZ= -320.9522 XXXY= -11.3635 XXXZ= 0.0000 YYYX= -14.6982 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.6526 XXZZ= -72.8396 YYZZ= -109.5272 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.9603 N-N= 2.361508083677D+02 E-N=-1.014546006370D+03 KE= 2.322644435711D+02 Symmetry A KE= 1.176321086772D+02 Symmetry B KE= 1.146323348940D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.179803 15.884656 2 O -10.179802 15.884854 3 O -10.176484 15.883001 4 O -10.176272 15.887776 5 O -10.174872 15.873987 6 O -10.174019 15.888154 7 O -0.822972 1.350944 8 O -0.733597 1.403927 9 O -0.731894 1.510140 10 O -0.612423 1.410319 11 O -0.591914 1.341691 12 O -0.504147 1.165217 13 O -0.485228 0.923795 14 O -0.440976 1.034968 15 O -0.419658 0.976324 16 O -0.399978 1.288016 17 O -0.381391 1.243394 18 O -0.374205 1.067406 19 O -0.371841 1.181520 20 O -0.322532 1.115521 21 O -0.310915 1.355758 22 O -0.299247 1.331747 23 O -0.233453 1.129107 24 V 0.034159 1.290401 25 V 0.092090 0.919639 26 V 0.130746 0.861600 27 V 0.137019 0.930509 28 V 0.141425 0.945430 29 V 0.168133 1.199191 30 V 0.169036 1.133644 31 V 0.172353 1.109413 32 V 0.187613 1.101020 33 V 0.195584 1.069891 34 V 0.200642 1.154726 35 V 0.240361 1.396167 36 V 0.240892 1.483591 37 V 0.261016 1.439916 38 V 0.265084 1.527712 39 V 0.344912 1.626612 40 V 0.440348 1.531534 41 V 0.503018 1.580896 42 V 0.526024 1.855212 43 V 0.544873 1.770376 44 V 0.567139 1.686838 45 V 0.580920 1.911763 46 V 0.596109 2.025923 47 V 0.623078 2.515490 48 V 0.631769 2.362823 49 V 0.657945 2.322693 50 V 0.676004 2.426939 51 V 0.678464 2.338542 52 V 0.723304 2.173863 53 V 0.733047 2.597468 54 V 0.786134 2.339180 55 V 0.819302 2.197911 56 V 0.831865 2.821174 57 V 0.856988 2.726851 58 V 0.860791 2.551945 59 V 0.870942 2.620028 60 V 0.899318 2.746324 61 V 0.908405 2.370717 62 V 0.915897 2.397825 63 V 0.934524 2.563305 64 V 0.958064 2.532135 65 V 0.962753 2.751284 66 V 0.967781 2.683078 67 V 1.008081 2.080639 68 V 1.102226 2.022064 69 V 1.123626 2.269609 70 V 1.199096 2.342129 71 V 1.273463 2.414846 72 V 1.431483 2.507614 73 V 1.435776 2.572440 74 V 1.472637 2.521030 75 V 1.532076 2.648252 76 V 1.630403 2.805475 77 V 1.643067 2.701702 78 V 1.699324 2.732017 79 V 1.731952 3.050987 80 V 1.820831 3.067615 81 V 1.850735 3.132697 82 V 1.902565 3.254621 83 V 1.916158 3.192183 84 V 1.942601 3.197405 85 V 1.958883 3.312361 86 V 1.974881 3.233468 87 V 2.025150 3.424892 88 V 2.108097 3.329466 89 V 2.146108 3.600872 90 V 2.172506 3.569007 91 V 2.180680 3.541781 92 V 2.288624 3.620896 93 V 2.358223 3.693962 94 V 2.360316 3.754389 95 V 2.390036 3.778485 96 V 2.406532 3.772313 97 V 2.483151 3.784255 98 V 2.527307 3.962818 99 V 2.566797 4.096891 100 V 2.580777 4.128536 101 V 2.682063 4.263541 102 V 2.692861 4.334915 103 V 2.886112 4.711535 104 V 3.016301 4.721338 105 V 4.119877 10.169933 106 V 4.198964 10.254454 107 V 4.222668 10.272050 108 V 4.412440 10.260789 109 V 4.479693 10.485908 110 V 4.589977 10.370092 Total kinetic energy from orbitals= 2.322644435711D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124444/Gau-29145.EIn" output file "/scratch/webmo-13362/124444/Gau-29145.EOu" message file "/scratch/webmo-13362/124444/Gau-29145.EMs" fchk file "/scratch/webmo-13362/124444/Gau-29145.EFC" mat. el file "/scratch/webmo-13362/124444/Gau-29145.EUF" Writing Wrt12E file "/scratch/webmo-13362/124444/Gau-29145.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 6105 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: C6H10 cis cyclohexene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.17636 2 C 1 s Val( 2s) 1.03874 -0.15162 3 C 1 s Ryd( 3s) 0.00055 1.43773 4 C 1 s Ryd( 4s) 0.00004 4.29950 5 C 1 px Val( 2p) 1.20161 -0.06456 6 C 1 px Ryd( 3p) 0.00216 0.76489 7 C 1 py Val( 2p) 1.06718 -0.04044 8 C 1 py Ryd( 3p) 0.00192 0.67582 9 C 1 pz Val( 2p) 1.13895 -0.05365 10 C 1 pz Ryd( 3p) 0.00280 0.75299 11 C 1 dxy Ryd( 3d) 0.00041 2.00882 12 C 1 dxz Ryd( 3d) 0.00040 1.98170 13 C 1 dyz Ryd( 3d) 0.00097 2.14669 14 C 1 dx2y2 Ryd( 3d) 0.00127 2.20059 15 C 1 dz2 Ryd( 3d) 0.00101 2.15199 16 C 2 s Cor( 1s) 2.00000 -10.17977 17 C 2 s Val( 2s) 1.04129 -0.15040 18 C 2 s Ryd( 3s) 0.00047 1.43549 19 C 2 s Ryd( 4s) 0.00004 4.32422 20 C 2 px Val( 2p) 1.22079 -0.07145 21 C 2 px Ryd( 3p) 0.00171 0.78346 22 C 2 py Val( 2p) 1.16774 -0.05883 23 C 2 py Ryd( 3p) 0.00252 0.69517 24 C 2 pz Val( 2p) 1.04627 -0.03513 25 C 2 pz Ryd( 3p) 0.00161 0.65695 26 C 2 dxy Ryd( 3d) 0.00100 2.09947 27 C 2 dxz Ryd( 3d) 0.00044 1.95103 28 C 2 dyz Ryd( 3d) 0.00074 2.24525 29 C 2 dx2y2 Ryd( 3d) 0.00099 2.08155 30 C 2 dz2 Ryd( 3d) 0.00098 2.18158 31 C 3 s Cor( 1s) 2.00000 -10.17443 32 C 3 s Val( 2s) 0.96951 -0.08474 33 C 3 s Ryd( 3s) 0.00081 1.04458 34 C 3 s Ryd( 4s) 0.00006 4.22347 35 C 3 px Val( 2p) 1.01318 -0.08284 36 C 3 px Ryd( 3p) 0.00205 0.64284 37 C 3 py Val( 2p) 1.10549 0.00807 38 C 3 py Ryd( 3p) 0.00337 0.70363 39 C 3 pz Val( 2p) 1.12992 -0.02059 40 C 3 pz Ryd( 3p) 0.00425 1.02935 41 C 3 dxy Ryd( 3d) 0.00083 2.01826 42 C 3 dxz Ryd( 3d) 0.00013 1.86727 43 C 3 dyz Ryd( 3d) 0.00099 2.31258 44 C 3 dx2y2 Ryd( 3d) 0.00076 2.29718 45 C 3 dz2 Ryd( 3d) 0.00096 2.22022 46 C 4 s Cor( 1s) 2.00000 -10.17443 47 C 4 s Val( 2s) 0.96951 -0.08474 48 C 4 s Ryd( 3s) 0.00081 1.04458 49 C 4 s Ryd( 4s) 0.00006 4.22347 50 C 4 px Val( 2p) 1.01318 -0.08284 51 C 4 px Ryd( 3p) 0.00205 0.64284 52 C 4 py Val( 2p) 1.10549 0.00807 53 C 4 py Ryd( 3p) 0.00337 0.70363 54 C 4 pz Val( 2p) 1.12992 -0.02059 55 C 4 pz Ryd( 3p) 0.00425 1.02935 56 C 4 dxy Ryd( 3d) 0.00083 2.01826 57 C 4 dxz Ryd( 3d) 0.00013 1.86727 58 C 4 dyz Ryd( 3d) 0.00099 2.31258 59 C 4 dx2y2 Ryd( 3d) 0.00076 2.29718 60 C 4 dz2 Ryd( 3d) 0.00096 2.22022 61 C 5 s Cor( 1s) 2.00000 -10.17977 62 C 5 s Val( 2s) 1.04129 -0.15040 63 C 5 s Ryd( 3s) 0.00047 1.43549 64 C 5 s Ryd( 4s) 0.00004 4.32422 65 C 5 px Val( 2p) 1.22079 -0.07145 66 C 5 px Ryd( 3p) 0.00171 0.78346 67 C 5 py Val( 2p) 1.16774 -0.05883 68 C 5 py Ryd( 3p) 0.00252 0.69517 69 C 5 pz Val( 2p) 1.04627 -0.03513 70 C 5 pz Ryd( 3p) 0.00161 0.65695 71 C 5 dxy Ryd( 3d) 0.00100 2.09947 72 C 5 dxz Ryd( 3d) 0.00044 1.95103 73 C 5 dyz Ryd( 3d) 0.00074 2.24525 74 C 5 dx2y2 Ryd( 3d) 0.00099 2.08155 75 C 5 dz2 Ryd( 3d) 0.00098 2.18158 76 C 6 s Cor( 1s) 2.00000 -10.17636 77 C 6 s Val( 2s) 1.03874 -0.15162 78 C 6 s Ryd( 3s) 0.00055 1.43773 79 C 6 s Ryd( 4s) 0.00004 4.29950 80 C 6 px Val( 2p) 1.20161 -0.06456 81 C 6 px Ryd( 3p) 0.00216 0.76489 82 C 6 py Val( 2p) 1.06718 -0.04044 83 C 6 py Ryd( 3p) 0.00192 0.67582 84 C 6 pz Val( 2p) 1.13895 -0.05365 85 C 6 pz Ryd( 3p) 0.00280 0.75299 86 C 6 dxy Ryd( 3d) 0.00041 2.00882 87 C 6 dxz Ryd( 3d) 0.00040 1.98170 88 C 6 dyz Ryd( 3d) 0.00097 2.14669 89 C 6 dx2y2 Ryd( 3d) 0.00127 2.20059 90 C 6 dz2 Ryd( 3d) 0.00101 2.15199 91 H 7 s Val( 1s) 0.76089 0.11424 92 H 7 s Ryd( 2s) 0.00122 0.65962 93 H 8 s Val( 1s) 0.76958 0.10776 94 H 8 s Ryd( 2s) 0.00170 0.68004 95 H 9 s Val( 1s) 0.76019 0.10257 96 H 9 s Ryd( 2s) 0.00160 0.67756 97 H 10 s Val( 1s) 0.75535 0.10866 98 H 10 s Ryd( 2s) 0.00122 0.66560 99 H 11 s Val( 1s) 0.77026 0.11324 100 H 11 s Ryd( 2s) 0.00107 0.61484 101 H 12 s Val( 1s) 0.77026 0.11324 102 H 12 s Ryd( 2s) 0.00107 0.61484 103 H 13 s Val( 1s) 0.76019 0.10257 104 H 13 s Ryd( 2s) 0.00160 0.67756 105 H 14 s Val( 1s) 0.75535 0.10866 106 H 14 s Ryd( 2s) 0.00122 0.66560 107 H 15 s Val( 1s) 0.76958 0.10776 108 H 15 s Ryd( 2s) 0.00170 0.68004 109 H 16 s Val( 1s) 0.76089 0.11424 110 H 16 s Ryd( 2s) 0.00122 0.65962 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.45801 2.00000 4.44648 0.01153 6.45801 C 2 -0.48659 2.00000 4.47609 0.01050 6.48659 C 3 -0.23231 2.00000 4.21810 0.01421 6.23231 C 4 -0.23231 2.00000 4.21810 0.01421 6.23231 C 5 -0.48659 2.00000 4.47609 0.01050 6.48659 C 6 -0.45801 2.00000 4.44648 0.01153 6.45801 H 7 0.23789 0.00000 0.76089 0.00122 0.76211 H 8 0.22872 0.00000 0.76958 0.00170 0.77128 H 9 0.23821 0.00000 0.76019 0.00160 0.76179 H 10 0.24343 0.00000 0.75535 0.00122 0.75657 H 11 0.22867 0.00000 0.77026 0.00107 0.77133 H 12 0.22867 0.00000 0.77026 0.00107 0.77133 H 13 0.23821 0.00000 0.76019 0.00160 0.76179 H 14 0.24343 0.00000 0.75535 0.00122 0.75657 H 15 0.22872 0.00000 0.76958 0.00170 0.77128 H 16 0.23789 0.00000 0.76089 0.00122 0.76211 ==================================================================== * Total * 0.00000 11.99998 33.91389 0.08612 46.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9999% of 12) Valence 33.91389 ( 99.7467% of 34) Natural Minimal Basis 45.91388 ( 99.8128% of 46) Natural Rydberg Basis 0.08612 ( 0.1872% of 46) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 2 [core]2s( 1.04)2p( 3.43)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 5 [core]2s( 1.04)2p( 3.43)3p( 0.01) C 6 [core]2s( 1.04)2p( 3.41)3p( 0.01) H 7 1s( 0.76) H 8 1s( 0.77) H 9 1s( 0.76) H 10 1s( 0.76) H 11 1s( 0.77) H 12 1s( 0.77) H 13 1s( 0.76) H 14 1s( 0.76) H 15 1s( 0.77) H 16 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 45.66052 0.33948 6 17 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 33.66053 ( 99.002% of 34) ================== ============================= Total Lewis 45.66052 ( 99.262% of 46) ----------------------------------------------------- Valence non-Lewis 0.28548 ( 0.621% of 46) Rydberg non-Lewis 0.05400 ( 0.117% of 46) ================== ============================= Total non-Lewis 0.33948 ( 0.738% of 46) ------------------------------------------------------- (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. (1.98440) BD ( 1) C 1- C 2 ( 49.63%) 0.7045* C 1 s( 26.83%)p 2.73( 73.12%)d 0.00( 0.05%) 0.0000 0.5179 -0.0077 -0.0022 0.2814 0.0015 0.4253 0.0248 0.6859 -0.0049 0.0058 0.0114 0.0145 -0.0021 0.0118 ( 50.37%) 0.7097* C 2 s( 27.49%)p 2.64( 72.46%)d 0.00( 0.05%) 0.0000 0.5243 -0.0071 -0.0022 -0.2762 -0.0057 -0.4163 0.0175 -0.6889 -0.0132 0.0072 0.0096 0.0150 -0.0038 0.0092 8. (1.98588) BD ( 1) C 1- C 6 ( 50.00%) 0.7071* C 1 s( 27.07%)p 2.69( 72.88%)d 0.00( 0.05%) 0.0000 0.5202 -0.0060 -0.0022 0.2835 0.0022 -0.8048 -0.0058 -0.0100 -0.0253 -0.0125 0.0009 -0.0012 -0.0150 -0.0109 ( 50.00%) 0.7071* C 6 s( 27.07%)p 2.69( 72.88%)d 0.00( 0.05%) 0.0000 0.5202 -0.0060 -0.0022 -0.2835 -0.0022 0.8048 0.0058 -0.0100 -0.0253 -0.0125 -0.0009 0.0012 -0.0150 -0.0109 9. (1.98220) BD ( 1) C 1- H 15 ( 61.62%) 0.7850* C 1 s( 22.59%)p 3.42( 77.32%)d 0.00( 0.09%) 0.0000 0.4752 0.0089 0.0020 -0.8790 0.0050 -0.0024 0.0108 0.0032 -0.0175 0.0008 -0.0013 0.0001 0.0257 -0.0151 ( 38.38%) 0.6196* H 15 s(100.00%) 1.0000 0.0029 10. (1.98327) BD ( 1) C 1- H 16 ( 61.96%) 0.7872* C 1 s( 23.46%)p 3.26( 76.45%)d 0.00( 0.09%) 0.0000 0.4844 0.0023 0.0017 0.2575 -0.0165 0.4124 -0.0046 -0.7265 0.0058 0.0072 -0.0126 -0.0199 -0.0034 0.0154 ( 38.04%) 0.6167* H 16 s(100.00%) 1.0000 0.0016 11. (1.98268) BD ( 1) C 2- C 3 ( 50.60%) 0.7113* C 2 s( 27.36%)p 2.65( 72.58%)d 0.00( 0.06%) 0.0000 0.5230 -0.0075 -0.0017 -0.0755 0.0036 -0.4653 0.0120 0.7093 0.0185 0.0023 -0.0030 -0.0187 -0.0064 0.0122 ( 49.40%) 0.7029* C 3 s( 32.51%)p 2.07( 67.43%)d 0.00( 0.06%) 0.0000 0.5702 -0.0011 -0.0008 0.0779 0.0059 0.4494 0.0300 -0.6821 0.0107 0.0031 -0.0024 -0.0161 -0.0089 0.0150 12. (1.97208) BD ( 1) C 2- H 13 ( 62.01%) 0.7874* C 2 s( 22.30%)p 3.48( 77.62%)d 0.00( 0.09%) 0.0000 0.4721 0.0076 0.0017 0.8452 -0.0075 0.2208 0.0114 -0.1131 0.0017 0.0118 -0.0048 -0.0016 0.0221 -0.0143 ( 37.99%) 0.6164* H 13 s(100.00%) 1.0000 0.0032 13. (1.97578) BD ( 1) C 2- H 14 ( 62.17%) 0.7885* C 2 s( 22.83%)p 3.38( 77.09%)d 0.00( 0.08%) 0.0000 0.4778 0.0045 0.0017 -0.4497 0.0129 0.7484 -0.0035 0.0912 -0.0041 -0.0217 -0.0039 0.0052 -0.0118 -0.0139 ( 37.83%) 0.6151* H 14 s(100.00%) 1.0000 0.0019 14. (1.98658) BD ( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 38.90%)p 1.57( 61.04%)d 0.00( 0.07%) 0.0000 0.6235 -0.0148 -0.0021 -0.1398 -0.0038 -0.7676 -0.0286 -0.0013 0.0279 0.0083 0.0003 0.0017 -0.0226 -0.0103 ( 50.00%) 0.7071* C 4 s( 38.90%)p 1.57( 61.04%)d 0.00( 0.07%) 0.0000 0.6235 -0.0148 -0.0021 0.1398 0.0038 0.7676 0.0286 -0.0013 0.0279 0.0083 -0.0003 -0.0017 -0.0226 -0.0103 15. (1.96474) BD ( 2) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0007 0.0030 -0.0005 -0.9830 0.0269 0.1795 -0.0018 0.0068 0.0008 0.0253 0.0021 -0.0005 0.0097 0.0000 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 -0.0007 -0.0030 0.0005 -0.9830 0.0269 0.1795 -0.0018 -0.0068 -0.0008 -0.0253 0.0021 -0.0005 -0.0097 0.0000 16. (1.98126) BD ( 1) C 3- H 12 ( 61.56%) 0.7846* C 3 s( 28.52%)p 2.50( 71.40%)d 0.00( 0.08%) 0.0000 0.5338 0.0137 0.0026 0.0816 -0.0009 0.4172 -0.0049 0.7302 -0.0083 0.0032 0.0040 0.0197 -0.0076 0.0191 ( 38.44%) 0.6200* H 12 s(100.00%) 1.0000 0.0017 17. (1.98268) BD ( 1) C 4- C 5 ( 49.40%) 0.7029* C 4 s( 32.51%)p 2.07( 67.43%)d 0.00( 0.06%) 0.0000 0.5702 -0.0011 -0.0008 -0.0779 -0.0059 -0.4494 -0.0300 -0.6821 0.0107 0.0031 0.0024 0.0161 -0.0089 0.0150 ( 50.60%) 0.7113* C 5 s( 27.36%)p 2.65( 72.58%)d 0.00( 0.06%) 0.0000 0.5230 -0.0075 -0.0017 0.0755 -0.0036 0.4653 -0.0120 0.7093 0.0185 0.0023 0.0030 0.0187 -0.0064 0.0122 18. (1.98126) BD ( 1) C 4- H 11 ( 61.56%) 0.7846* C 4 s( 28.52%)p 2.50( 71.40%)d 0.00( 0.08%) 0.0000 0.5338 0.0137 0.0026 -0.0816 0.0009 -0.4172 0.0049 0.7302 -0.0083 0.0032 -0.0040 -0.0197 -0.0076 0.0191 ( 38.44%) 0.6200* H 11 s(100.00%) 1.0000 0.0017 19. (1.98440) BD ( 1) C 5- C 6 ( 50.37%) 0.7097* C 5 s( 27.49%)p 2.64( 72.46%)d 0.00( 0.05%) 0.0000 0.5243 -0.0071 -0.0022 0.2762 0.0057 0.4163 -0.0175 -0.6889 -0.0132 0.0072 -0.0096 -0.0150 -0.0038 0.0092 ( 49.63%) 0.7045* C 6 s( 26.83%)p 2.73( 73.12%)d 0.00( 0.05%) 0.0000 0.5179 -0.0077 -0.0022 -0.2814 -0.0015 -0.4253 -0.0248 0.6859 -0.0049 0.0058 -0.0114 -0.0145 -0.0021 0.0118 20. (1.97208) BD ( 1) C 5- H 9 ( 62.01%) 0.7874* C 5 s( 22.30%)p 3.48( 77.62%)d 0.00( 0.09%) 0.0000 0.4721 0.0076 0.0017 -0.8452 0.0075 -0.2208 -0.0114 -0.1131 0.0017 0.0118 0.0048 0.0016 0.0221 -0.0143 ( 37.99%) 0.6164* H 9 s(100.00%) 1.0000 0.0032 21. (1.97578) BD ( 1) C 5- H 10 ( 62.17%) 0.7885* C 5 s( 22.83%)p 3.38( 77.09%)d 0.00( 0.08%) 0.0000 0.4778 0.0045 0.0017 0.4497 -0.0129 -0.7484 0.0035 0.0912 -0.0041 -0.0217 0.0039 -0.0052 -0.0118 -0.0139 ( 37.83%) 0.6151* H 10 s(100.00%) 1.0000 0.0019 22. (1.98327) BD ( 1) C 6- H 7 ( 61.96%) 0.7872* C 6 s( 23.46%)p 3.26( 76.45%)d 0.00( 0.09%) 0.0000 0.4844 0.0023 0.0017 -0.2575 0.0165 -0.4124 0.0046 -0.7265 0.0058 0.0072 0.0126 0.0199 -0.0034 0.0154 ( 38.04%) 0.6167* H 7 s(100.00%) 1.0000 0.0016 23. (1.98220) BD ( 1) C 6- H 8 ( 61.62%) 0.7850* C 6 s( 22.59%)p 3.42( 77.32%)d 0.00( 0.09%) 0.0000 0.4752 0.0089 0.0020 0.8790 -0.0050 0.0024 -0.0108 0.0032 -0.0175 0.0008 0.0013 -0.0001 0.0257 -0.0151 ( 38.38%) 0.6196* H 8 s(100.00%) 1.0000 0.0029 ---------------- non-Lewis ---------------------------------------------------- 24. (0.01296) BD*( 1) C 1- C 2 ( 50.37%) 0.7097* C 1 s( 26.83%)p 2.73( 73.12%)d 0.00( 0.05%) 0.0000 -0.5179 0.0077 0.0022 -0.2814 -0.0015 -0.4253 -0.0248 -0.6859 0.0049 -0.0058 -0.0114 -0.0145 0.0021 -0.0118 ( 49.63%) -0.7045* C 2 s( 27.49%)p 2.64( 72.46%)d 0.00( 0.05%) 0.0000 -0.5243 0.0071 0.0022 0.2762 0.0057 0.4163 -0.0175 0.6889 0.0132 -0.0072 -0.0096 -0.0150 0.0038 -0.0092 25. (0.01548) BD*( 1) C 1- C 6 ( 50.00%) 0.7071* C 1 s( 27.07%)p 2.69( 72.88%)d 0.00( 0.05%) 0.0000 0.5202 -0.0060 -0.0022 0.2835 0.0022 -0.8048 -0.0058 -0.0100 -0.0253 -0.0125 0.0009 -0.0012 -0.0150 -0.0109 ( 50.00%) -0.7071* C 6 s( 27.07%)p 2.69( 72.88%)d 0.00( 0.05%) 0.0000 0.5202 -0.0060 -0.0022 -0.2835 -0.0022 0.8048 0.0058 -0.0100 -0.0253 -0.0125 -0.0009 0.0012 -0.0150 -0.0109 26. (0.01414) BD*( 1) C 1- H 15 ( 38.38%) 0.6196* C 1 s( 22.59%)p 3.42( 77.32%)d 0.00( 0.09%) 0.0000 -0.4752 -0.0089 -0.0020 0.8790 -0.0050 0.0024 -0.0108 -0.0032 0.0175 -0.0008 0.0013 -0.0001 -0.0257 0.0151 ( 61.62%) -0.7850* H 15 s(100.00%) -1.0000 -0.0029 27. (0.01049) BD*( 1) C 1- H 16 ( 38.04%) 0.6167* C 1 s( 23.46%)p 3.26( 76.45%)d 0.00( 0.09%) 0.0000 -0.4844 -0.0023 -0.0017 -0.2575 0.0165 -0.4124 0.0046 0.7265 -0.0058 -0.0072 0.0126 0.0199 0.0034 -0.0154 ( 61.96%) -0.7872* H 16 s(100.00%) -1.0000 -0.0016 28. (0.01785) BD*( 1) C 2- C 3 ( 49.40%) 0.7029* C 2 s( 27.36%)p 2.65( 72.58%)d 0.00( 0.06%) 0.0000 -0.5230 0.0075 0.0017 0.0755 -0.0036 0.4653 -0.0120 -0.7093 -0.0185 -0.0023 0.0030 0.0187 0.0064 -0.0122 ( 50.60%) -0.7113* C 3 s( 32.51%)p 2.07( 67.43%)d 0.00( 0.06%) 0.0000 -0.5702 0.0011 0.0008 -0.0779 -0.0059 -0.4494 -0.0300 0.6821 -0.0107 -0.0031 0.0024 0.0161 0.0089 -0.0150 29. (0.01764) BD*( 1) C 2- H 13 ( 37.99%) 0.6164* C 2 s( 22.30%)p 3.48( 77.62%)d 0.00( 0.09%) 0.0000 -0.4721 -0.0076 -0.0017 -0.8452 0.0075 -0.2208 -0.0114 0.1131 -0.0017 -0.0118 0.0048 0.0016 -0.0221 0.0143 ( 62.01%) -0.7874* H 13 s(100.00%) -1.0000 -0.0032 30. (0.01270) BD*( 1) C 2- H 14 ( 37.83%) 0.6151* C 2 s( 22.83%)p 3.38( 77.09%)d 0.00( 0.08%) 0.0000 -0.4778 -0.0045 -0.0017 0.4497 -0.0129 -0.7484 0.0035 -0.0912 0.0041 0.0217 0.0039 -0.0052 0.0118 0.0139 ( 62.17%) -0.7885* H 14 s(100.00%) -1.0000 -0.0019 31. (0.01287) BD*( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 38.90%)p 1.57( 61.04%)d 0.00( 0.07%) 0.0000 0.6235 -0.0148 -0.0021 -0.1398 -0.0038 -0.7676 -0.0286 -0.0013 0.0279 0.0083 0.0003 0.0017 -0.0226 -0.0103 ( 50.00%) -0.7071* C 4 s( 38.90%)p 1.57( 61.04%)d 0.00( 0.07%) 0.0000 0.6235 -0.0148 -0.0021 0.1398 0.0038 0.7676 0.0286 -0.0013 0.0279 0.0083 -0.0003 -0.0017 -0.0226 -0.0103 32. (0.05728) BD*( 2) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0007 0.0030 -0.0005 -0.9830 0.0269 0.1795 -0.0018 0.0068 0.0008 0.0253 0.0021 -0.0005 0.0097 0.0000 ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 -0.0007 -0.0030 0.0005 -0.9830 0.0269 0.1795 -0.0018 -0.0068 -0.0008 -0.0253 0.0021 -0.0005 -0.0097 0.0000 33. (0.01414) BD*( 1) C 3- H 12 ( 38.44%) 0.6200* C 3 s( 28.52%)p 2.50( 71.40%)d 0.00( 0.08%) 0.0000 -0.5338 -0.0137 -0.0026 -0.0816 0.0009 -0.4172 0.0049 -0.7302 0.0083 -0.0032 -0.0040 -0.0197 0.0076 -0.0191 ( 61.56%) -0.7846* H 12 s(100.00%) -1.0000 -0.0017 34. (0.01785) BD*( 1) C 4- C 5 ( 50.60%) 0.7113* C 4 s( 32.51%)p 2.07( 67.43%)d 0.00( 0.06%) 0.0000 0.5702 -0.0011 -0.0008 -0.0779 -0.0059 -0.4494 -0.0300 -0.6821 0.0107 0.0031 0.0024 0.0161 -0.0089 0.0150 ( 49.40%) -0.7029* C 5 s( 27.36%)p 2.65( 72.58%)d 0.00( 0.06%) 0.0000 0.5230 -0.0075 -0.0017 0.0755 -0.0036 0.4653 -0.0120 0.7093 0.0185 0.0023 0.0030 0.0187 -0.0064 0.0122 35. (0.01414) BD*( 1) C 4- H 11 ( 38.44%) 0.6200* C 4 s( 28.52%)p 2.50( 71.40%)d 0.00( 0.08%) 0.0000 -0.5338 -0.0137 -0.0026 0.0816 -0.0009 0.4172 -0.0049 -0.7302 0.0083 -0.0032 0.0040 0.0197 0.0076 -0.0191 ( 61.56%) -0.7846* H 11 s(100.00%) -1.0000 -0.0017 36. (0.01296) BD*( 1) C 5- C 6 ( 49.63%) 0.7045* C 5 s( 27.49%)p 2.64( 72.46%)d 0.00( 0.05%) 0.0000 0.5243 -0.0071 -0.0022 0.2762 0.0057 0.4163 -0.0175 -0.6889 -0.0132 0.0072 -0.0096 -0.0150 -0.0038 0.0092 ( 50.37%) -0.7097* C 6 s( 26.83%)p 2.73( 73.12%)d 0.00( 0.05%) 0.0000 0.5179 -0.0077 -0.0022 -0.2814 -0.0015 -0.4253 -0.0248 0.6859 -0.0049 0.0058 -0.0114 -0.0145 -0.0021 0.0118 37. (0.01764) BD*( 1) C 5- H 9 ( 37.99%) 0.6164* C 5 s( 22.30%)p 3.48( 77.62%)d 0.00( 0.09%) 0.0000 -0.4721 -0.0076 -0.0017 0.8452 -0.0075 0.2208 0.0114 0.1131 -0.0017 -0.0118 -0.0048 -0.0016 -0.0221 0.0143 ( 62.01%) -0.7874* H 9 s(100.00%) -1.0000 -0.0032 38. (0.01270) BD*( 1) C 5- H 10 ( 37.83%) 0.6151* C 5 s( 22.83%)p 3.38( 77.09%)d 0.00( 0.08%) 0.0000 -0.4778 -0.0045 -0.0017 -0.4497 0.0129 0.7484 -0.0035 -0.0912 0.0041 0.0217 -0.0039 0.0052 0.0118 0.0139 ( 62.17%) -0.7885* H 10 s(100.00%) -1.0000 -0.0019 39. (0.01049) BD*( 1) C 6- H 7 ( 38.04%) 0.6167* C 6 s( 23.46%)p 3.26( 76.45%)d 0.00( 0.09%) 0.0000 -0.4844 -0.0023 -0.0017 0.2575 -0.0165 0.4124 -0.0046 0.7265 -0.0058 -0.0072 -0.0126 -0.0199 0.0034 -0.0154 ( 61.96%) -0.7872* H 7 s(100.00%) -1.0000 -0.0016 40. (0.01414) BD*( 1) C 6- H 8 ( 38.38%) 0.6196* C 6 s( 22.59%)p 3.42( 77.32%)d 0.00( 0.09%) 0.0000 -0.4752 -0.0089 -0.0020 -0.8790 0.0050 -0.0024 0.0108 -0.0032 0.0175 -0.0008 -0.0013 0.0001 -0.0257 0.0151 ( 61.62%) -0.7850* H 8 s(100.00%) -1.0000 -0.0029 41. (0.00362) RY ( 1) C 1 s( 2.14%)p42.22( 90.23%)d 3.57( 7.64%) 0.0000 -0.0151 0.1454 -0.0022 0.0208 0.6148 0.0144 0.4041 -0.0248 -0.5998 -0.0268 0.0517 0.1409 0.1492 -0.1757 42. (0.00122) RY ( 2) C 1 s( 3.83%)p18.62( 71.32%)d 6.49( 24.85%) 0.0000 0.0154 0.1936 -0.0244 0.0097 0.6182 -0.0054 -0.2801 0.0085 0.5024 -0.0670 0.1101 -0.3341 0.3454 0.0307 43. (0.00069) RY ( 3) C 1 s( 0.16%)p99.99( 90.64%)d56.66( 9.20%) 0.0000 -0.0003 0.0402 -0.0027 0.0007 -0.0658 -0.0162 0.8147 -0.0082 0.4878 -0.2475 -0.1362 -0.0770 -0.0262 -0.0748 44. (0.00031) RY ( 4) C 1 s( 76.92%)p 0.08( 5.93%)d 0.22( 17.15%) 0.0000 -0.0033 0.8647 -0.1464 -0.0004 -0.1971 -0.0068 0.0549 0.0126 -0.1313 0.1150 0.0487 -0.2590 -0.1722 0.2432 45. (0.00020) RY ( 5) C 1 s( 2.13%)p 0.84( 1.79%)d45.04( 96.08%) 0.0000 0.0023 0.1281 -0.0701 -0.0025 0.0267 0.0001 -0.1294 -0.0035 -0.0201 -0.6219 -0.2646 0.4668 0.1700 0.5071 46. (0.00009) RY ( 6) C 1 s( 8.42%)p 1.01( 8.54%)d 9.86( 83.04%) 47. (0.00008) RY ( 7) C 1 s( 9.71%)p 1.53( 14.86%)d 7.77( 75.44%) 48. (0.00001) RY ( 8) C 1 s( 3.05%)p 0.21( 0.63%)d31.59( 96.32%) 49. (0.00000) RY ( 9) C 1 s( 18.02%)p 0.62( 11.24%)d 3.93( 70.74%) 50. (0.00000) RY (10) C 1 s( 75.67%)p 0.07( 5.06%)d 0.25( 19.27%) 51. (0.00287) RY ( 1) C 2 s( 1.14%)p78.08( 89.25%)d 8.40( 9.61%) 0.0000 -0.0135 0.1053 -0.0130 -0.0184 -0.4762 0.0202 0.7488 0.0030 0.3228 0.1215 0.1121 -0.0342 0.2326 0.1160 52. (0.00148) RY ( 2) C 2 s( 1.81%)p42.02( 75.94%)d12.32( 22.26%) 0.0000 0.0095 0.1341 -0.0025 -0.0178 -0.7326 -0.0055 -0.4601 0.0079 -0.1026 0.2673 -0.0791 -0.0479 0.1305 -0.3543 53. (0.00096) RY ( 3) C 2 s( 2.65%)p33.45( 88.80%)d 3.22( 8.55%) 0.0000 -0.0026 0.1627 0.0089 0.0024 -0.1039 0.0025 0.2583 0.0165 -0.9001 -0.0386 0.0268 -0.2095 0.0088 0.1983 54. (0.00041) RY ( 4) C 2 s( 7.06%)p 0.17( 1.22%)d13.00( 91.73%) 0.0000 0.0010 0.2641 -0.0282 0.0124 -0.0946 -0.0112 -0.0354 0.0015 0.0410 -0.4567 0.7540 -0.0543 -0.2541 -0.2698 55. (0.00022) RY ( 5) C 2 s( 76.35%)p 0.03( 2.18%)d 0.28( 21.47%) 0.0000 0.0004 0.8382 -0.2468 -0.0007 0.1326 -0.0107 0.0303 0.0034 0.0566 0.0999 -0.2612 0.3211 -0.1820 0.0126 56. (0.00007) RY ( 6) C 2 s( 9.26%)p 0.62( 5.72%)d 9.19( 85.02%) 57. (0.00001) RY ( 7) C 2 s( 66.46%)p 0.11( 7.41%)d 0.39( 26.13%) 58. (0.00001) RY ( 8) C 2 s( 7.60%)p 0.05( 0.36%)d12.11( 92.03%) 59. (0.00000) RY ( 9) C 2 s( 12.37%)p 1.20( 14.81%)d 5.89( 72.82%) 60. (0.00000) RY (10) C 2 s( 15.32%)p 0.95( 14.56%)d 4.58( 70.12%) 61. (0.00408) RY ( 1) C 3 s( 0.02%)p99.99( 91.02%)d99.99( 8.95%) 0.0000 0.0151 0.0031 0.0034 -0.0050 -0.1121 -0.0096 -0.3084 -0.0275 -0.8954 -0.0114 0.0684 0.2636 0.0426 0.1158 62. (0.00172) RY ( 2) C 3 s( 6.27%)p13.42( 84.21%)d 1.52( 9.51%) 0.0000 0.0068 0.2503 -0.0048 0.0227 0.7922 -0.0299 0.3962 0.0067 -0.2367 0.2346 -0.1611 0.0557 0.0886 -0.0567 63. (0.00161) RY ( 3) C 3 s( 2.69%)p33.35( 89.63%)d 2.86( 7.68%) 0.0000 0.0073 0.1620 0.0241 -0.0239 -0.4287 -0.0272 0.8114 0.0128 -0.2294 -0.2024 0.1320 -0.0131 -0.1224 -0.0573 64. (0.00028) RY ( 4) C 3 s( 76.81%)p 0.07( 5.10%)d 0.24( 18.09%) 0.0000 -0.0025 0.8321 -0.2750 -0.0024 -0.1227 -0.0155 -0.1592 -0.0104 0.1010 -0.0108 0.0272 -0.1027 0.1062 0.3978 65. (0.00016) RY ( 5) C 3 s( 19.01%)p 0.15( 2.79%)d 4.11( 78.20%) 0.0000 0.0014 -0.2863 0.3289 -0.0007 0.0130 -0.0232 0.1569 0.0115 -0.0493 0.0250 -0.0550 -0.3411 0.3781 0.7204 66. (0.00004) RY ( 6) C 3 s( 1.19%)p10.35( 12.34%)d72.54( 86.47%) 67. (0.00002) RY ( 7) C 3 s( 31.73%)p 0.20( 6.32%)d 1.95( 61.95%) 68. (0.00001) RY ( 8) C 3 s( 31.28%)p 0.10( 3.00%)d 2.10( 65.72%) 69. (0.00000) RY ( 9) C 3 s( 12.42%)p 0.26( 3.23%)d 6.79( 84.35%) 70. (0.00000) RY (10) C 3 s( 18.64%)p 0.14( 2.57%)d 4.23( 78.78%) 71. (0.00408) RY ( 1) C 4 s( 0.02%)p99.99( 91.02%)d99.99( 8.95%) 0.0000 0.0151 0.0031 0.0034 0.0050 0.1121 0.0096 0.3084 -0.0275 -0.8954 -0.0114 -0.0684 -0.2636 0.0426 0.1158 72. (0.00172) RY ( 2) C 4 s( 6.27%)p13.42( 84.21%)d 1.52( 9.51%) 0.0000 0.0068 0.2503 -0.0048 -0.0227 -0.7922 0.0299 -0.3962 0.0067 -0.2367 0.2346 0.1611 -0.0557 0.0886 -0.0567 73. (0.00161) RY ( 3) C 4 s( 2.69%)p33.35( 89.63%)d 2.86( 7.68%) 0.0000 0.0073 0.1620 0.0241 0.0239 0.4287 0.0272 -0.8114 0.0128 -0.2294 -0.2024 -0.1320 0.0131 -0.1224 -0.0573 74. (0.00028) RY ( 4) C 4 s( 76.81%)p 0.07( 5.10%)d 0.24( 18.09%) 0.0000 -0.0025 0.8321 -0.2750 0.0024 0.1227 0.0155 0.1592 -0.0104 0.1010 -0.0108 -0.0272 0.1027 0.1062 0.3978 75. (0.00016) RY ( 5) C 4 s( 19.01%)p 0.15( 2.79%)d 4.11( 78.20%) 0.0000 0.0014 -0.2863 0.3289 0.0007 -0.0130 0.0232 -0.1569 0.0115 -0.0493 0.0250 0.0550 0.3411 0.3781 0.7204 76. (0.00004) RY ( 6) C 4 s( 1.19%)p10.35( 12.34%)d72.54( 86.47%) 77. (0.00002) RY ( 7) C 4 s( 31.73%)p 0.20( 6.32%)d 1.95( 61.95%) 78. (0.00001) RY ( 8) C 4 s( 31.28%)p 0.10( 3.00%)d 2.10( 65.72%) 79. (0.00000) RY ( 9) C 4 s( 12.42%)p 0.26( 3.23%)d 6.79( 84.35%) 80. (0.00000) RY (10) C 4 s( 18.64%)p 0.14( 2.57%)d 4.23( 78.78%) 81. (0.00287) RY ( 1) C 5 s( 1.14%)p78.08( 89.25%)d 8.40( 9.61%) 0.0000 -0.0135 0.1053 -0.0130 0.0184 0.4762 -0.0202 -0.7488 0.0030 0.3228 0.1215 -0.1121 0.0342 0.2326 0.1160 82. (0.00148) RY ( 2) C 5 s( 1.81%)p42.02( 75.94%)d12.32( 22.26%) 0.0000 0.0095 0.1341 -0.0025 0.0178 0.7326 0.0055 0.4601 0.0079 -0.1026 0.2673 0.0791 0.0479 0.1305 -0.3543 83. (0.00096) RY ( 3) C 5 s( 2.65%)p33.45( 88.80%)d 3.22( 8.55%) 0.0000 -0.0026 0.1627 0.0089 -0.0024 0.1039 -0.0025 -0.2583 0.0165 -0.9001 -0.0386 -0.0268 0.2095 0.0088 0.1983 84. (0.00041) RY ( 4) C 5 s( 7.06%)p 0.17( 1.22%)d13.00( 91.73%) 0.0000 0.0010 0.2641 -0.0282 -0.0124 0.0946 0.0112 0.0354 0.0015 0.0410 -0.4567 -0.7540 0.0543 -0.2541 -0.2698 85. (0.00022) RY ( 5) C 5 s( 76.35%)p 0.03( 2.18%)d 0.28( 21.47%) 0.0000 0.0004 0.8382 -0.2468 0.0007 -0.1326 0.0107 -0.0303 0.0034 0.0566 0.0999 0.2612 -0.3211 -0.1820 0.0126 86. (0.00007) RY ( 6) C 5 s( 9.26%)p 0.62( 5.72%)d 9.19( 85.02%) 87. (0.00001) RY ( 7) C 5 s( 66.46%)p 0.11( 7.41%)d 0.39( 26.13%) 88. (0.00001) RY ( 8) C 5 s( 7.60%)p 0.05( 0.36%)d12.11( 92.03%) 89. (0.00000) RY ( 9) C 5 s( 12.37%)p 1.20( 14.81%)d 5.89( 72.82%) 90. (0.00000) RY (10) C 5 s( 15.32%)p 0.95( 14.56%)d 4.58( 70.12%) 91. (0.00362) RY ( 1) C 6 s( 2.14%)p42.22( 90.23%)d 3.57( 7.64%) 0.0000 -0.0151 0.1454 -0.0022 -0.0208 -0.6148 -0.0144 -0.4041 -0.0248 -0.5998 -0.0268 -0.0517 -0.1409 0.1492 -0.1757 92. (0.00122) RY ( 2) C 6 s( 3.83%)p18.62( 71.32%)d 6.49( 24.85%) 0.0000 0.0154 0.1936 -0.0244 -0.0097 -0.6182 0.0054 0.2801 0.0085 0.5024 -0.0670 -0.1101 0.3341 0.3454 0.0307 93. (0.00069) RY ( 3) C 6 s( 0.16%)p99.99( 90.64%)d56.66( 9.20%) 0.0000 -0.0003 0.0402 -0.0027 -0.0007 0.0658 0.0162 -0.8147 -0.0082 0.4878 -0.2475 0.1362 0.0770 -0.0262 -0.0748 94. (0.00031) RY ( 4) C 6 s( 76.92%)p 0.08( 5.93%)d 0.22( 17.15%) 0.0000 -0.0033 0.8647 -0.1464 0.0004 0.1971 0.0068 -0.0549 0.0126 -0.1313 0.1150 -0.0487 0.2590 -0.1722 0.2432 95. (0.00020) RY ( 5) C 6 s( 2.13%)p 0.84( 1.79%)d45.04( 96.08%) 0.0000 0.0023 0.1281 -0.0701 0.0025 -0.0267 -0.0001 0.1294 -0.0035 -0.0201 -0.6219 0.2646 -0.4668 0.1700 0.5071 96. (0.00009) RY ( 6) C 6 s( 8.42%)p 1.01( 8.54%)d 9.86( 83.04%) 97. (0.00008) RY ( 7) C 6 s( 9.71%)p 1.53( 14.86%)d 7.77( 75.44%) 98. (0.00001) RY ( 8) C 6 s( 3.05%)p 0.21( 0.63%)d31.59( 96.32%) 99. (0.00000) RY ( 9) C 6 s( 18.02%)p 0.62( 11.24%)d 3.93( 70.74%) 100. (0.00000) RY (10) C 6 s( 75.67%)p 0.07( 5.06%)d 0.25( 19.27%) 101. (0.00122) RY ( 1) H 7 s(100.00%) -0.0016 1.0000 102. (0.00171) RY ( 1) H 8 s(100.00%) -0.0029 1.0000 103. (0.00161) RY ( 1) H 9 s(100.00%) -0.0032 1.0000 104. (0.00122) RY ( 1) H 10 s(100.00%) -0.0019 1.0000 105. (0.00107) RY ( 1) H 11 s(100.00%) -0.0017 1.0000 106. (0.00107) RY ( 1) H 12 s(100.00%) -0.0017 1.0000 107. (0.00161) RY ( 1) H 13 s(100.00%) -0.0032 1.0000 108. (0.00122) RY ( 1) H 14 s(100.00%) -0.0019 1.0000 109. (0.00171) RY ( 1) H 15 s(100.00%) -0.0029 1.0000 110. (0.00122) RY ( 1) H 16 s(100.00%) -0.0016 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 =============================================================================== 7. BD ( 1) C 1- C 2 36.2 56.4 37.4 57.0 1.2 144.7 235.1 1.2 8. BD ( 1) C 1- C 6 90.0 289.1 91.6 289.6 1.7 91.6 109.6 1.7 15. BD ( 2) C 3- C 4 90.0 259.7 90.3 348.6 88.8 90.3 168.6 88.8 19. BD ( 1) C 5- C 6 143.8 56.4 144.7 55.1 1.2 37.4 237.0 1.2 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 28. BD*( 1) C 2- C 3 0.59 0.94 0.021 7. BD ( 1) C 1- C 2 33. BD*( 1) C 3- H 12 1.94 0.98 0.039 7. BD ( 1) C 1- C 2 39. BD*( 1) C 6- H 7 1.61 0.97 0.035 7. BD ( 1) C 1- C 2 61. RY ( 1) C 3 0.62 1.73 0.029 7. BD ( 1) C 1- C 2 91. RY ( 1) C 6 0.91 1.61 0.034 8. BD ( 1) C 1- C 6 27. BD*( 1) C 1- H 16 0.50 0.97 0.020 8. BD ( 1) C 1- C 6 30. BD*( 1) C 2- H 14 1.54 0.96 0.034 8. BD ( 1) C 1- C 6 38. BD*( 1) C 5- H 10 1.54 0.96 0.034 8. BD ( 1) C 1- C 6 39. BD*( 1) C 6- H 7 0.50 0.97 0.020 8. BD ( 1) C 1- C 6 51. RY ( 1) C 2 0.79 1.50 0.031 8. BD ( 1) C 1- C 6 81. RY ( 1) C 5 0.79 1.50 0.031 9. BD ( 1) C 1- H 15 29. BD*( 1) C 2- H 13 2.45 0.90 0.042 9. BD ( 1) C 1- H 15 40. BD*( 1) C 6- H 8 2.58 0.91 0.043 10. BD ( 1) C 1- H 16 28. BD*( 1) C 2- C 3 2.69 0.89 0.044 10. BD ( 1) C 1- H 16 36. BD*( 1) C 5- C 6 2.82 0.85 0.044 11. BD ( 1) C 2- C 3 27. BD*( 1) C 1- H 16 1.38 0.98 0.033 11. BD ( 1) C 2- C 3 30. BD*( 1) C 2- H 14 0.50 0.97 0.020 11. BD ( 1) C 2- C 3 31. BD*( 1) C 3- C 4 1.51 1.21 0.038 11. BD ( 1) C 2- C 3 35. BD*( 1) C 4- H 11 2.57 1.00 0.045 11. BD ( 1) C 2- C 3 41. RY ( 1) C 1 0.73 1.63 0.031 11. BD ( 1) C 2- C 3 71. RY ( 1) C 4 1.10 1.75 0.039 12. BD ( 1) C 2- H 13 26. BD*( 1) C 1- H 15 2.30 0.91 0.041 12. BD ( 1) C 2- H 13 31. BD*( 1) C 3- C 4 0.72 1.14 0.026 12. BD ( 1) C 2- H 13 32. BD*( 2) C 3- C 4 4.50 0.52 0.043 12. BD ( 1) C 2- H 13 41. RY ( 1) C 1 0.51 1.56 0.025 12. BD ( 1) C 2- H 13 62. RY ( 2) C 3 0.52 1.24 0.023 13. BD ( 1) C 2- H 14 25. BD*( 1) C 1- C 6 2.76 0.85 0.043 13. BD ( 1) C 2- H 14 31. BD*( 1) C 3- C 4 1.93 1.15 0.042 13. BD ( 1) C 2- H 14 32. BD*( 2) C 3- C 4 2.66 0.52 0.033 14. BD ( 1) C 3- C 4 28. BD*( 1) C 2- C 3 1.35 1.04 0.033 14. BD ( 1) C 3- C 4 33. BD*( 1) C 3- H 12 1.52 1.08 0.036 14. BD ( 1) C 3- C 4 34. BD*( 1) C 4- C 5 1.35 1.04 0.033 14. BD ( 1) C 3- C 4 35. BD*( 1) C 4- H 11 1.52 1.08 0.036 14. BD ( 1) C 3- C 4 105. RY ( 1) H 11 0.57 1.21 0.023 14. BD ( 1) C 3- C 4 106. RY ( 1) H 12 0.57 1.21 0.023 15. BD ( 2) C 3- C 4 29. BD*( 1) C 2- H 13 3.08 0.70 0.041 15. BD ( 2) C 3- C 4 30. BD*( 1) C 2- H 14 1.73 0.71 0.031 15. BD ( 2) C 3- C 4 37. BD*( 1) C 5- H 9 3.08 0.70 0.041 15. BD ( 2) C 3- C 4 38. BD*( 1) C 5- H 10 1.73 0.71 0.031 16. BD ( 1) C 3- H 12 24. BD*( 1) C 1- C 2 2.16 0.86 0.039 16. BD ( 1) C 3- H 12 31. BD*( 1) C 3- C 4 0.97 1.16 0.030 16. BD ( 1) C 3- H 12 34. BD*( 1) C 4- C 5 4.86 0.91 0.059 16. BD ( 1) C 3- H 12 71. RY ( 1) C 4 1.12 1.70 0.039 17. BD ( 1) C 4- C 5 31. BD*( 1) C 3- C 4 1.51 1.21 0.038 17. BD ( 1) C 4- C 5 33. BD*( 1) C 3- H 12 2.57 1.00 0.045 17. BD ( 1) C 4- C 5 38. BD*( 1) C 5- H 10 0.50 0.97 0.020 17. BD ( 1) C 4- C 5 39. BD*( 1) C 6- H 7 1.38 0.98 0.033 17. BD ( 1) C 4- C 5 61. RY ( 1) C 3 1.10 1.75 0.039 17. BD ( 1) C 4- C 5 91. RY ( 1) C 6 0.73 1.63 0.031 18. BD ( 1) C 4- H 11 28. BD*( 1) C 2- C 3 4.86 0.91 0.059 18. BD ( 1) C 4- H 11 31. BD*( 1) C 3- C 4 0.97 1.16 0.030 18. BD ( 1) C 4- H 11 36. BD*( 1) C 5- C 6 2.16 0.86 0.039 18. BD ( 1) C 4- H 11 61. RY ( 1) C 3 1.12 1.70 0.039 19. BD ( 1) C 5- C 6 27. BD*( 1) C 1- H 16 1.61 0.97 0.035 19. BD ( 1) C 5- C 6 34. BD*( 1) C 4- C 5 0.59 0.94 0.021 19. BD ( 1) C 5- C 6 35. BD*( 1) C 4- H 11 1.94 0.98 0.039 19. BD ( 1) C 5- C 6 41. RY ( 1) C 1 0.91 1.61 0.034 19. BD ( 1) C 5- C 6 71. RY ( 1) C 4 0.62 1.73 0.029 20. BD ( 1) C 5- H 9 31. BD*( 1) C 3- C 4 0.72 1.14 0.026 20. BD ( 1) C 5- H 9 32. BD*( 2) C 3- C 4 4.50 0.52 0.043 20. BD ( 1) C 5- H 9 40. BD*( 1) C 6- H 8 2.30 0.91 0.041 20. BD ( 1) C 5- H 9 72. RY ( 2) C 4 0.52 1.24 0.023 20. BD ( 1) C 5- H 9 91. RY ( 1) C 6 0.51 1.56 0.025 21. BD ( 1) C 5- H 10 25. BD*( 1) C 1- C 6 2.76 0.85 0.043 21. BD ( 1) C 5- H 10 31. BD*( 1) C 3- C 4 1.93 1.15 0.042 21. BD ( 1) C 5- H 10 32. BD*( 2) C 3- C 4 2.66 0.52 0.033 22. BD ( 1) C 6- H 7 24. BD*( 1) C 1- C 2 2.82 0.85 0.044 22. BD ( 1) C 6- H 7 34. BD*( 1) C 4- C 5 2.69 0.89 0.044 23. BD ( 1) C 6- H 8 26. BD*( 1) C 1- H 15 2.58 0.91 0.043 23. BD ( 1) C 6- H 8 37. BD*( 1) C 5- H 9 2.45 0.90 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H10) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.17636 2. CR ( 1) C 2 2.00000 -10.17977 3. CR ( 1) C 3 2.00000 -10.17443 4. CR ( 1) C 4 2.00000 -10.17443 5. CR ( 1) C 5 2.00000 -10.17977 6. CR ( 1) C 6 2.00000 -10.17636 7. BD ( 1) C 1- C 2 1.98440 -0.49712 33(v),39(v),91(v),61(v) 28(g) 8. BD ( 1) C 1- C 6 1.98588 -0.49660 30(v),38(v),51(v),81(v) 27(g),39(g) 9. BD ( 1) C 1- H 15 1.98220 -0.44805 40(v),29(v) 10. BD ( 1) C 1- H 16 1.98327 -0.45110 36(v),28(v) 11. BD ( 1) C 2- C 3 1.98268 -0.51457 35(v),31(g),27(v),71(v) 41(v),30(g) 12. BD ( 1) C 2- H 13 1.97208 -0.45001 32(v),26(v),31(v),62(v) 41(v) 13. BD ( 1) C 2- H 14 1.97578 -0.45155 25(v),32(v),31(v) 14. BD ( 1) C 3- C 4 1.98658 -0.59482 33(g),35(g),28(g),34(g) 105(v),106(v) 15. BD ( 2) C 3- C 4 1.96474 -0.24891 29(v),37(v),30(v),38(v) 16. BD ( 1) C 3- H 12 1.98126 -0.46499 34(v),24(v),71(v),31(g) 17. BD ( 1) C 4- C 5 1.98268 -0.51457 33(v),31(g),39(v),61(v) 91(v),38(g) 18. BD ( 1) C 4- H 11 1.98126 -0.46499 28(v),36(v),61(v),31(g) 19. BD ( 1) C 5- C 6 1.98440 -0.49712 35(v),27(v),41(v),71(v) 34(g) 20. BD ( 1) C 5- H 9 1.97208 -0.45001 32(v),40(v),31(v),72(v) 91(v) 21. BD ( 1) C 5- H 10 1.97578 -0.45155 25(v),32(v),31(v) 22. BD ( 1) C 6- H 7 1.98327 -0.45110 24(v),34(v) 23. BD ( 1) C 6- H 8 1.98220 -0.44805 26(v),37(v) ------ non-Lewis ---------------------------------- 24. BD*( 1) C 1- C 2 0.01296 0.39582 25. BD*( 1) C 1- C 6 0.01548 0.39578 26. BD*( 1) C 1- H 15 0.01414 0.45973 27. BD*( 1) C 1- H 16 0.01049 0.46903 28. BD*( 1) C 2- C 3 0.01785 0.44149 29. BD*( 1) C 2- H 13 0.01764 0.45130 30. BD*( 1) C 2- H 14 0.01270 0.46025 31. BD*( 1) C 3- C 4 0.01287 0.69409 32. BD*( 2) C 3- C 4 0.05728 0.07316 33. BD*( 1) C 3- H 12 0.01414 0.48419 34. BD*( 1) C 4- C 5 0.01785 0.44149 35. BD*( 1) C 4- H 11 0.01414 0.48419 36. BD*( 1) C 5- C 6 0.01296 0.39582 37. BD*( 1) C 5- H 9 0.01764 0.45130 38. BD*( 1) C 5- H 10 0.01270 0.46025 39. BD*( 1) C 6- H 7 0.01049 0.46903 40. BD*( 1) C 6- H 8 0.01414 0.45973 41. RY ( 1) C 1 0.00362 1.11237 42. RY ( 2) C 1 0.00122 1.04362 43. RY ( 3) C 1 0.00069 0.79388 44. RY ( 4) C 1 0.00031 1.68510 45. RY ( 5) C 1 0.00020 1.89499 46. RY ( 6) C 1 0.00009 2.19728 47. RY ( 7) C 1 0.00008 2.14368 48. RY ( 8) C 1 0.00001 2.01175 49. RY ( 9) C 1 0.00000 1.96360 50. RY (10) C 1 0.00000 3.55822 51. RY ( 1) C 2 0.00287 1.00003 52. RY ( 2) C 2 0.00148 1.06011 53. RY ( 3) C 2 0.00096 0.80957 54. RY ( 4) C 2 0.00041 1.93661 55. RY ( 5) C 2 0.00022 1.83559 56. RY ( 6) C 2 0.00007 2.27654 57. RY ( 7) C 2 0.00001 3.18295 58. RY ( 8) C 2 0.00001 2.21391 59. RY ( 9) C 2 0.00000 2.14283 60. RY (10) C 2 0.00000 1.97999 61. RY ( 1) C 3 0.00408 1.23284 62. RY ( 2) C 3 0.00172 0.79469 63. RY ( 3) C 3 0.00161 0.77066 64. RY ( 4) C 3 0.00028 1.41354 65. RY ( 5) C 3 0.00016 2.26470 66. RY ( 6) C 3 0.00004 1.81948 67. RY ( 7) C 3 0.00002 2.74796 68. RY ( 8) C 3 0.00001 2.52054 69. RY ( 9) C 3 0.00000 2.32611 70. RY (10) C 3 0.00000 2.45226 71. RY ( 1) C 4 0.00408 1.23284 72. RY ( 2) C 4 0.00172 0.79469 73. RY ( 3) C 4 0.00161 0.77066 74. RY ( 4) C 4 0.00028 1.41354 75. RY ( 5) C 4 0.00016 2.26470 76. RY ( 6) C 4 0.00004 1.81948 77. RY ( 7) C 4 0.00002 2.74796 78. RY ( 8) C 4 0.00001 2.52054 79. RY ( 9) C 4 0.00000 2.32611 80. RY (10) C 4 0.00000 2.45226 81. RY ( 1) C 5 0.00287 1.00003 82. RY ( 2) C 5 0.00148 1.06011 83. RY ( 3) C 5 0.00096 0.80957 84. RY ( 4) C 5 0.00041 1.93661 85. RY ( 5) C 5 0.00022 1.83559 86. RY ( 6) C 5 0.00007 2.27654 87. RY ( 7) C 5 0.00001 3.18295 88. RY ( 8) C 5 0.00001 2.21391 89. RY ( 9) C 5 0.00000 2.14283 90. RY (10) C 5 0.00000 1.97999 91. RY ( 1) C 6 0.00362 1.11237 92. RY ( 2) C 6 0.00122 1.04362 93. RY ( 3) C 6 0.00069 0.79388 94. RY ( 4) C 6 0.00031 1.68510 95. RY ( 5) C 6 0.00020 1.89499 96. RY ( 6) C 6 0.00009 2.19728 97. RY ( 7) C 6 0.00008 2.14368 98. RY ( 8) C 6 0.00001 2.01175 99. RY ( 9) C 6 0.00000 1.96360 100. RY (10) C 6 0.00000 3.55822 101. RY ( 1) H 7 0.00122 0.65868 102. RY ( 1) H 8 0.00171 0.67836 103. RY ( 1) H 9 0.00161 0.67570 104. RY ( 1) H 10 0.00122 0.66448 105. RY ( 1) H 11 0.00107 0.61390 106. RY ( 1) H 12 0.00107 0.61390 107. RY ( 1) H 13 0.00161 0.67570 108. RY ( 1) H 14 0.00122 0.66448 109. RY ( 1) H 15 0.00171 0.67836 110. RY ( 1) H 16 0.00122 0.65868 ------------------------------- Total Lewis 45.66052 ( 99.2620%) Valence non-Lewis 0.28548 ( 0.6206%) Rydberg non-Lewis 0.05400 ( 0.1174%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 6 S 1 15 S 1 16 S 2 3 S 2 13 S 2 14 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2401577 words of 99951294 available 41 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 54 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.33948, f(w)=0.87904 converged after 23 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.33948 0.01131 0.87904 0.92037 0.92037 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 3. C 0 1 0 2 0 0 0 0 0 0 0 1 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 1 0 0 0 0 0 5. C 0 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 84.38 2 0.92 C 2- C 3, ( C 2- H 13), ( C 3- C 4), C 4 3 0.92 ( C 3- C 4), C 4- C 5, ( C 5- H 9), C 3 4 (2) 0.72 C 2- C 3, ( C 2- H 14), ( C 3- C 4), C 4 5 (2) 0.72 ( C 3- C 4), C 4- C 5, ( C 5- H 10), C 3 6 0.48 C 2- C 3, ( C 2- H 13), ( C 3- C 4), H 13 7 0.48 ( C 3- C 4), C 4- C 5, ( C 5- H 9), H 9 8 0.47 C 1- C 2, ( C 1- H 15), ( C 2- H 13), H 13 9 0.47 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 9 10 0.45 C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5 11 0.45 ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 2 12 0.42 C 1- C 2, ( C 1- C 6), ( C 2- H 14), C 6 13 0.42 ( C 1- C 6), C 5- C 6, ( C 5- H 10), C 1 14 0.41 C 1- C 2, ( C 1- H 15), ( C 2- H 13), H 15 15 0.41 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 8 16 0.39 ( C 1- C 2), C 2- C 3, ( C 3- H 12), C 1 17 0.39 C 4- C 5, ( C 4- H 11), ( C 5- C 6), C 6 18 0.39 C 1- C 2, ( C 1- H 16), ( C 2- C 3), C 3 19 0.39 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 20 0.37 C 2- C 3, ( C 2- H 14), ( C 3- C 4), H 14 21 0.37 ( C 3- C 4), C 4- C 5, ( C 5- H 10), H 10 22 0.36 C 1- C 6, ( C 1- H 15), ( C 6- H 8), H 8 23 0.36 C 1- C 6, ( C 1- H 15), ( C 6- H 8), H 15 24 0.36 ( C 1- C 2), C 2- C 3, ( C 3- H 12), H 12 25 0.36 C 4- C 5, ( C 4- H 11), ( C 5- C 6), H 11 26 0.35 C 1- C 6, ( C 1- H 16), ( C 5- C 6), C 5 27 0.35 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 28 0.33 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 29 0.33 C 1- C 6, ( C 1- H 16), ( C 5- C 6), H 16 30 0.32 C 1- C 2, ( C 1- C 6), ( C 2- H 14), H 14 31 0.32 ( C 1- C 6), C 5- C 6, ( C 5- H 10), H 10 32 0.30 ( C 2- C 3), C 3- C 4, ( C 4- H 11), H 11 33 0.30 C 3- C 4, ( C 3- H 12), ( C 4- C 5), H 12 34 0.28 C 1- C 2, ( C 1- H 16), ( C 2- C 3), H 16 35 0.28 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 36 0.19 ( C 2- C 3), ( C 3- C 4), C 3, C 4 37 0.19 ( C 3- C 4), ( C 4- C 5), C 3, C 4 38 0.15 ( C 2- C 3), ( C 3- C 4), C 2, C 3 39 0.15 ( C 3- C 4), ( C 4- C 5), C 4, C 5 40 0.14 ( C 3- C 4), ( C 3- H 12), C 3, H 12 41 0.14 ( C 3- C 4), ( C 4- H 11), C 4, H 11 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0081 1.0086 0.0000 0.0000 0.0000 1.0060 0.0000 0.0000 0.0000 c --- 0.9786 0.0000 0.0000 0.0000 0.9853 0.0000 0.0000 0.0000 i --- 0.0301 0.0000 0.0000 0.0000 0.0208 0.0000 0.0000 0.0000 2. C t 1.0086 0.0095 1.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9786 --- 0.9709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0301 --- 0.0438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0147 0.0270 1.9558 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9709 --- 1.9408 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0438 --- 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.9558 0.0270 1.0147 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.9408 --- 0.9709 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0150 --- 0.0438 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0147 0.0095 1.0086 0.0000 0.0000 0.9773 c 0.0000 0.0000 0.0000 0.9709 --- 0.9786 0.0000 0.0000 0.7426 i 0.0000 0.0000 0.0000 0.0438 --- 0.0301 0.0000 0.0000 0.2347 6. C t 1.0060 0.0000 0.0000 0.0000 1.0086 0.0081 0.9864 0.9840 0.0000 c 0.9853 0.0000 0.0000 0.0000 0.9786 --- 0.7504 0.7554 0.0000 i 0.0208 0.0000 0.0000 0.0000 0.0301 --- 0.2360 0.2286 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9864 0.0062 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7504 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2360 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9840 0.0000 0.0077 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7554 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2286 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9773 0.0000 0.0000 0.0000 0.0094 c 0.0000 0.0000 0.0000 0.0000 0.7426 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2347 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9816 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7427 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2389 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7561 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2274 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9840 0.9864 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7554 0.7504 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2286 0.2360 2. C t 0.0000 0.0000 0.0000 0.9773 0.9816 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7426 0.7427 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2347 0.2389 0.0000 0.0000 3. C t 0.0000 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7561 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2274 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7561 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2274 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 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 i 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 c 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 10. H t 0.0070 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 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 c 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 12. H t 0.0000 0.0000 0.0080 0.0000 0.0000 0.0000 0.0000 c 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 13. H t 0.0000 0.0000 0.0000 0.0094 0.0000 0.0000 0.0000 c 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 14. H t 0.0000 0.0000 0.0000 0.0000 0.0070 0.0000 0.0000 c 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 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0000 c 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 c 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 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9851 3.4697 0.5154 2. C 3.9822 3.4347 0.5475 3. C 3.9540 3.6677 0.2863 4. C 3.9540 3.6677 0.2863 5. C 3.9822 3.4347 0.5475 6. C 3.9851 3.4697 0.5154 7. H 0.9864 0.7504 0.2360 8. H 0.9840 0.7554 0.2286 9. H 0.9773 0.7426 0.2347 10. H 0.9816 0.7427 0.2389 11. H 0.9836 0.7561 0.2274 12. H 0.9836 0.7561 0.2274 13. H 0.9773 0.7426 0.2347 14. H 0.9816 0.7427 0.2389 15. H 0.9840 0.7554 0.2286 16. H 0.9864 0.7504 0.2360 $NRTSTR STR ! Wgt = 84.38% BOND S 1 2 S 1 6 S 1 15 S 1 16 S 2 3 S 2 13 S 2 14 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 END END $END Maximum scratch memory used by NBO was 2549810 words Maximum scratch memory used by G09NBO was 69866 words Read Unf file /scratch/webmo-13362/124444/Gau-29145.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H10 cis cyclohexene NAtoms= 16 NBasis= 110 NBsUse= 110 ICharg= 0 Multip= 1 NE= 46 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= 16 LenBuf= 4000 N= 16 0 0 0 0 Recovered energy= -234.648296508 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C6H10\BESSELMAN\18-May-2017\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 6H10 cis cyclohexene\\0,1\C\C,1,1.5374264\C,2,1.5099167,1,112.0263138\ C,3,1.337050116,2,123.5416033,1,13.95952164,0\C,4,1.5099167,3,123.5416 033,2,1.51281179,0\C,1,1.534953588,2,110.95656,3,-44.17473319,0\H,6,1. 096940973,1,110.6702357,2,-176.8399665,0\H,6,1.09901885,1,109.0336532, 2,-59.71926988,0\H,5,1.102059328,6,109.9956047,1,77.73284866,0\H,5,1.0 98997235,6,110.1356731,1,-166.5842096,0\H,4,1.089720742,3,119.4812492, 2,-178.6841783,0\H,3,1.089720742,2,116.9768717,1,-165.8480579,0\H,2,1. 102059328,1,109.9956047,6,77.73284866,0\H,2,1.098997235,1,110.1356731, 6,-166.5842096,0\H,1,1.09901885,2,109.1373327,3,75.99450691,0\H,1,1.09 6940973,2,110.1888909,3,-167.101503,0\\Version=EM64L-G09RevD.01\State= 1-A\HF=-234.6482965\RMSD=8.954e-09\Dipole=-0.0513473,0.0130986,-0.0723 233\Quadrupole=0.5494196,-0.7778318,0.2284122,0.1599383,-0.3333276,-0. 2615112\PG=C02 [X(C6H10)]\\@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 0 minutes 43.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 19:41:30 2017.