Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286693/Gau-9990.inp" -scrdir="/scratch/webmo-13362/286693/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9991. 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. 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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 1-Sep-2018 ****************************************** ------------------------------------------------------------------ #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; ------------------- C7H7 benzyl radical ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 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 C 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.40264 B2 1.40264 B3 1.38588 B4 1.42707 B5 1.38588 B6 1.08739 B7 1.4063 B8 1.08518 B9 1.08518 B10 1.08739 B11 1.08707 B12 1.0863 B13 1.08707 A1 119.5472 A2 120.47801 A3 121.15224 A4 120.47801 A5 120.14348 A6 121.40385 A7 121.21013 A8 121.21013 A9 118.70428 A10 119.69798 A11 120.2264 A12 119.82401 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 0. D8 180. D9 180. D10 180. 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 1.402643 3 6 0 1.220229 0.000000 2.094343 4 6 0 2.420742 0.000000 1.401931 5 6 0 2.450066 0.000000 -0.024841 6 6 0 1.194385 0.000000 -0.702929 7 1 0 1.188036 0.000000 -1.790301 8 6 0 3.665166 0.000000 -0.732796 9 1 0 4.618269 0.000000 -0.213935 10 1 0 3.683797 0.000000 -1.817819 11 1 0 3.363569 0.000000 1.943681 12 1 0 1.225481 0.000000 3.181402 13 1 0 -0.938613 0.000000 1.949508 14 1 0 -0.943096 0.000000 -0.540641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402643 0.000000 3 C 2.423888 1.402643 0.000000 4 C 2.797392 2.420742 1.385880 0.000000 5 C 2.450192 2.835584 2.450192 1.427074 0.000000 6 C 1.385880 2.420742 2.797392 2.436060 1.427074 7 H 2.148629 3.406805 3.884778 3.421974 2.170154 8 C 3.737705 4.241880 3.737705 2.470962 1.406296 9 H 4.623222 4.893030 4.107898 2.727665 2.176433 10 H 4.107898 4.893030 4.623222 3.458627 2.176433 11 H 3.884778 3.406805 2.148629 1.087390 2.170154 12 H 3.409270 2.160043 1.087071 2.143633 3.432142 13 H 2.163695 1.086304 2.163695 3.403690 3.921888 14 H 1.087071 2.160043 3.409270 3.884455 3.432142 6 7 8 9 10 6 C 0.000000 7 H 1.087390 0.000000 8 C 2.470962 2.693416 0.000000 9 H 3.458627 3.775106 1.085183 0.000000 10 H 2.727665 2.495913 1.085183 1.856254 0.000000 11 H 3.421974 4.321524 2.693416 2.495913 3.775106 12 H 3.884455 4.971844 4.612267 4.799930 5.570954 13 H 3.403690 4.302187 5.328184 5.963173 5.963173 14 H 2.143633 2.470501 4.612267 5.570954 4.799930 11 12 13 14 11 H 0.000000 12 H 2.470501 0.000000 13 H 4.302187 2.490154 0.000000 14 H 4.971844 4.307706 2.490154 0.000000 Stoichiometry C7H7(2) Framework group C2V[C2(HCCC),SGV(C4H6)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V 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 0.000000 1.211944 -1.133857 2 6 0 0.000000 0.000000 -1.839973 3 6 0 0.000000 -1.211944 -1.133857 4 6 0 0.000000 -1.218030 0.252010 5 6 0 0.000000 0.000000 0.995611 6 6 0 0.000000 1.218030 0.252010 7 1 0 0.000000 2.160762 0.793927 8 6 0 0.000000 0.000000 2.401907 9 1 0 0.000000 -0.928127 2.964225 10 1 0 0.000000 0.928127 2.964225 11 1 0 0.000000 -2.160762 0.793927 12 1 0 0.000000 -2.153853 -1.676564 13 1 0 0.000000 0.000000 -2.926277 14 1 0 0.000000 2.153853 -1.676564 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5319939 2.6969264 1.8130423 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 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 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 24 beta electrons nuclear repulsion energy 259.6277118913 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 119 RedAO= T EigKep= 5.85D-04 NBF= 54 11 17 37 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 54 11 17 37 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: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 2-B1. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=32486873. 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(UB3LYP) = -270.915143324 A.U. after 20 cycles NFock= 20 Conv=0.18D-08 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7837 S= 0.5167 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7837, after 0.7508 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) Beta Orbitals: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 2-B1. Alpha occ. eigenvalues -- -10.19653 -10.19096 -10.19065 -10.19016 -10.19014 Alpha occ. eigenvalues -- -10.18802 -10.18798 -0.85312 -0.77167 -0.74442 Alpha occ. eigenvalues -- -0.67444 -0.60216 -0.57752 -0.50858 -0.46275 Alpha occ. eigenvalues -- -0.46037 -0.41930 -0.41365 -0.39362 -0.37247 Alpha occ. eigenvalues -- -0.35151 -0.33469 -0.28968 -0.25539 -0.17906 Alpha virt. eigenvalues -- 0.00074 0.02478 0.09486 0.12670 0.13268 Alpha virt. eigenvalues -- 0.16409 0.16466 0.18103 0.18892 0.19181 Alpha virt. eigenvalues -- 0.25664 0.30603 0.31689 0.34476 0.36521 Alpha virt. eigenvalues -- 0.46205 0.50855 0.51210 0.54390 0.55185 Alpha virt. eigenvalues -- 0.55310 0.57523 0.59338 0.59665 0.61290 Alpha virt. eigenvalues -- 0.61959 0.63047 0.63396 0.64761 0.66385 Alpha virt. eigenvalues -- 0.70402 0.77267 0.83015 0.83167 0.83886 Alpha virt. eigenvalues -- 0.85001 0.86920 0.91112 0.93207 0.94022 Alpha virt. eigenvalues -- 0.94801 1.00282 1.00383 1.06913 1.10169 Alpha virt. eigenvalues -- 1.15664 1.16706 1.24564 1.25286 1.33415 Alpha virt. eigenvalues -- 1.37311 1.43868 1.44566 1.46243 1.47228 Alpha virt. eigenvalues -- 1.48999 1.51087 1.66259 1.75373 1.79196 Alpha virt. eigenvalues -- 1.85255 1.89227 1.93471 1.93801 1.97257 Alpha virt. eigenvalues -- 1.99074 2.03654 2.07569 2.14548 2.16092 Alpha virt. eigenvalues -- 2.18223 2.22851 2.28479 2.31760 2.32414 Alpha virt. eigenvalues -- 2.36758 2.43613 2.57024 2.58600 2.64165 Alpha virt. eigenvalues -- 2.71464 2.73789 2.75397 2.81469 2.88690 Alpha virt. eigenvalues -- 3.08799 3.39962 4.07374 4.09432 4.12028 Alpha virt. eigenvalues -- 4.16054 4.32593 4.38934 4.69434 Beta occ. eigenvalues -- -10.19905 -10.18982 -10.18977 -10.18717 -10.18672 Beta occ. eigenvalues -- -10.18671 -10.18048 -0.84915 -0.76340 -0.74136 Beta occ. eigenvalues -- -0.65599 -0.60008 -0.57240 -0.50527 -0.45952 Beta occ. eigenvalues -- -0.45795 -0.41850 -0.41041 -0.38888 -0.36091 Beta occ. eigenvalues -- -0.34893 -0.33380 -0.26411 -0.24623 Beta virt. eigenvalues -- -0.07609 0.00920 0.04694 0.09637 0.13337 Beta virt. eigenvalues -- 0.13381 0.16817 0.17436 0.18276 0.19160 Beta virt. eigenvalues -- 0.19459 0.25933 0.30637 0.31885 0.34705 Beta virt. eigenvalues -- 0.36866 0.46322 0.51169 0.52669 0.54690 Beta virt. eigenvalues -- 0.55405 0.57838 0.58086 0.59515 0.60123 Beta virt. eigenvalues -- 0.61314 0.62296 0.63379 0.65806 0.66127 Beta virt. eigenvalues -- 0.66811 0.70699 0.77483 0.83280 0.83562 Beta virt. eigenvalues -- 0.84236 0.85112 0.87104 0.91393 0.93880 Beta virt. eigenvalues -- 0.94147 0.95263 1.00397 1.01576 1.07260 Beta virt. eigenvalues -- 1.10475 1.15951 1.17006 1.24977 1.25770 Beta virt. eigenvalues -- 1.35028 1.37417 1.44365 1.44806 1.46468 Beta virt. eigenvalues -- 1.47901 1.49901 1.51477 1.70946 1.76227 Beta virt. eigenvalues -- 1.79292 1.85946 1.89532 1.94480 1.95875 Beta virt. eigenvalues -- 1.97304 1.99700 2.04181 2.08996 2.14983 Beta virt. eigenvalues -- 2.15982 2.20079 2.23621 2.29026 2.32245 Beta virt. eigenvalues -- 2.33152 2.38533 2.44933 2.57634 2.58993 Beta virt. eigenvalues -- 2.64675 2.71694 2.73931 2.75621 2.81613 Beta virt. eigenvalues -- 2.89086 3.08922 3.40093 4.08000 4.10205 Beta virt. eigenvalues -- 4.12262 4.17613 4.32827 4.39276 4.69708 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -10.19653 -10.19096 -10.19065 -10.19016 -10.19014 1 1 C 1S 0.00118 0.09127 -0.00263 -0.09900 0.09000 2 2S 0.00013 0.00389 -0.00026 -0.00462 0.00386 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00029 0.00000 -0.00001 0.00003 5 2PZ -0.00004 0.00011 0.00003 0.00021 -0.00023 6 3S -0.00312 0.00734 0.00199 -0.00204 0.00697 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00176 -0.00407 -0.00082 0.00051 -0.00294 9 3PZ -0.00082 0.00067 0.00082 -0.00142 0.00303 10 4XX 0.00002 -0.00110 -0.00002 0.00104 -0.00107 11 4YY 0.00002 -0.00117 0.00002 0.00107 -0.00097 12 4ZZ 0.00006 -0.00115 0.00005 0.00120 -0.00109 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00002 -0.00012 -0.00002 0.00004 -0.00001 16 2 C 1S -0.00051 0.98334 0.00220 0.00000 -0.05902 17 2S -0.00024 0.04964 0.00017 0.00000 -0.00291 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00012 0.00000 20 2PZ -0.00003 0.00019 0.00000 0.00000 -0.00010 21 3S 0.00317 -0.01804 -0.00131 0.00000 -0.00375 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00026 0.00000 24 3PZ 0.00189 -0.00447 -0.00090 0.00000 -0.00272 25 4XX -0.00008 -0.00947 -0.00001 0.00000 0.00059 26 4YY 0.00001 -0.00936 -0.00002 0.00000 0.00054 27 4ZZ -0.00001 -0.00944 -0.00002 0.00000 0.00061 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 31 3 C 1S 0.00118 0.09127 -0.00263 0.09900 0.09000 32 2S 0.00013 0.00389 -0.00026 0.00462 0.00386 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00029 0.00000 -0.00001 -0.00003 35 2PZ -0.00004 0.00011 0.00003 -0.00021 -0.00023 36 3S -0.00312 0.00734 0.00199 0.00204 0.00697 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00176 0.00407 0.00082 0.00051 0.00294 39 3PZ -0.00082 0.00067 0.00082 0.00142 0.00303 40 4XX 0.00002 -0.00110 -0.00002 -0.00104 -0.00107 41 4YY 0.00002 -0.00117 0.00002 -0.00107 -0.00097 42 4ZZ 0.00006 -0.00115 0.00005 -0.00120 -0.00109 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00012 0.00002 0.00004 0.00001 46 4 C 1S 0.03359 0.02990 -0.02376 0.69491 0.69369 47 2S 0.00120 0.00157 -0.00119 0.03507 0.03511 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00031 -0.00001 0.00003 0.00018 0.00012 50 2PZ -0.00013 0.00007 -0.00008 -0.00003 -0.00005 51 3S 0.00681 -0.00415 -0.00153 -0.01060 -0.01590 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00329 -0.00217 -0.00082 -0.00168 -0.00446 54 3PZ -0.00008 0.00106 0.00106 0.00038 0.00236 55 4XX -0.00051 -0.00027 0.00022 -0.00670 -0.00665 56 4YY -0.00076 -0.00028 0.00031 -0.00672 -0.00660 57 4ZZ -0.00062 -0.00024 0.00024 -0.00662 -0.00653 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00016 -0.00003 0.00004 0.00001 0.00005 61 5 C 1S 0.99080 -0.00183 -0.04139 0.00000 -0.04924 62 2S 0.04920 -0.00035 -0.00244 0.00000 -0.00321 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00038 0.00000 65 2PZ -0.00008 0.00009 -0.00032 0.00000 0.00033 66 3S -0.01842 0.00342 0.00546 0.00000 0.01150 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.00289 0.00000 69 3PZ 0.00264 -0.00300 0.00084 0.00000 -0.00683 70 4XX -0.00937 -0.00008 0.00024 0.00000 0.00018 71 4YY -0.00898 0.00003 0.00015 0.00000 -0.00015 72 4ZZ -0.00886 -0.00002 0.00000 0.00000 0.00004 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00011 0.00000 76 6 C 1S 0.03359 0.02990 -0.02376 -0.69491 0.69369 77 2S 0.00120 0.00157 -0.00119 -0.03507 0.03511 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00031 0.00001 -0.00003 0.00018 -0.00012 80 2PZ -0.00013 0.00007 -0.00008 0.00003 -0.00005 81 3S 0.00681 -0.00415 -0.00153 0.01060 -0.01590 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.00329 0.00217 0.00082 -0.00168 0.00446 84 3PZ -0.00008 0.00106 0.00106 -0.00038 0.00236 85 4XX -0.00051 -0.00027 0.00022 0.00670 -0.00665 86 4YY -0.00076 -0.00028 0.00031 0.00672 -0.00660 87 4ZZ -0.00062 -0.00024 0.00024 0.00662 -0.00653 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00016 0.00003 -0.00004 0.00001 -0.00005 91 7 H 1S -0.00002 -0.00009 -0.00007 0.00026 -0.00036 92 2S 0.00050 -0.00043 -0.00042 -0.00098 0.00023 93 8 C 1S 0.04262 -0.00033 0.99112 0.00000 0.03183 94 2S 0.00183 -0.00004 0.05041 0.00000 0.00145 95 2PX 0.00000 0.00000 0.00000 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0.00029 0.00035 0.00107 116 13 H 1S 0.00005 -0.00046 -0.00004 0.00000 -0.00007 117 2S 0.00047 0.00094 -0.00020 0.00000 -0.00063 118 14 H 1S -0.00007 -0.00001 0.00001 0.00005 0.00003 119 2S -0.00037 0.00096 0.00029 -0.00035 0.00107 6 7 8 9 10 (B2)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -10.18802 -10.18798 -0.85312 -0.77167 -0.74442 1 1 C 1S 0.69501 0.69027 -0.08635 0.07219 0.11132 2 2S 0.03468 0.03473 0.16527 -0.14061 -0.21918 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00019 -0.00016 -0.04704 0.05216 -0.01310 5 2PZ 0.00009 0.00011 0.03167 0.04109 -0.06212 6 3S -0.01114 -0.01905 0.09897 -0.08815 -0.16084 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00176 0.00551 -0.00009 0.00392 -0.01308 9 3PZ -0.00104 -0.00325 0.00255 0.01225 -0.00413 10 4XX -0.00666 -0.00651 -0.01011 0.00785 0.01143 11 4YY -0.00645 -0.00624 0.00259 -0.00612 0.00263 12 4ZZ -0.00632 -0.00620 0.00320 0.00302 -0.00614 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00006 0.00009 0.00002 -0.00329 0.00196 16 2 C 1S 0.00000 -0.12299 -0.08522 0.11382 0.00000 17 2S 0.00000 -0.00713 0.16298 -0.22276 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00036 0.00000 0.00000 0.00000 -0.11007 20 2PZ 0.00000 -0.00034 0.05561 -0.03502 0.00000 21 3S 0.00000 0.01550 0.11320 -0.16591 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00217 0.00000 0.00000 0.00000 -0.01895 24 3PZ 0.00000 0.00697 0.01081 -0.00216 0.00000 25 4XX 0.00000 0.00087 -0.00864 0.01022 0.00000 26 4YY 0.00000 0.00052 0.00240 -0.00208 0.00000 27 4ZZ 0.00000 0.00083 0.00259 -0.00105 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00013 0.00000 0.00000 0.00000 -0.01059 31 3 C 1S -0.69501 0.69027 -0.08635 0.07219 -0.11132 32 2S -0.03468 0.03473 0.16527 -0.14061 0.21918 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00019 0.00016 0.04704 -0.05216 -0.01310 35 2PZ -0.00009 0.00011 0.03167 0.04109 0.06212 36 3S 0.01114 -0.01905 0.09897 -0.08815 0.16084 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00176 -0.00551 0.00009 -0.00392 -0.01308 39 3PZ 0.00104 -0.00325 0.00255 0.01225 0.00413 40 4XX 0.00666 -0.00651 -0.01011 0.00785 -0.01143 41 4YY 0.00645 -0.00624 0.00259 -0.00612 -0.00263 42 4ZZ 0.00632 -0.00620 0.00320 0.00302 0.00614 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00006 -0.00009 -0.00002 0.00329 0.00196 46 4 C 1S 0.09928 -0.09498 -0.09424 -0.02588 -0.11528 47 2S 0.00536 -0.00549 0.18018 0.05148 0.22781 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00003 -0.00008 0.05206 0.03736 -0.01337 50 2PZ -0.00027 0.00028 -0.02136 0.08573 -0.05905 51 3S -0.00590 0.01191 0.11818 0.03080 0.17683 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00119 0.00437 0.00740 0.00051 -0.00900 54 3PZ 0.00134 -0.00382 0.00139 0.02538 -0.00065 55 4XX -0.00086 0.00069 -0.00963 -0.00218 -0.00985 56 4YY -0.00081 0.00073 0.00289 0.00577 -0.00320 57 4ZZ -0.00064 0.00058 0.00300 -0.00366 0.00542 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00004 -0.00003 0.00088 0.00592 -0.00210 61 5 C 1S 0.00000 0.00491 -0.10614 -0.11758 0.00000 62 2S 0.00000 0.00058 0.20612 0.23443 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00006 0.00000 0.00000 0.00000 -0.11285 65 2PZ 0.00000 -0.00004 -0.03620 0.06763 0.00000 66 3S 0.00000 -0.00789 0.10565 0.14172 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00158 0.00000 0.00000 0.00000 -0.01362 69 3PZ 0.00000 0.00486 -0.02111 -0.00236 0.00000 70 4XX 0.00000 0.00007 -0.01229 -0.01200 0.00000 71 4YY 0.00000 0.00010 0.00255 -0.00199 0.00000 72 4ZZ 0.00000 0.00007 0.00249 0.00248 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00004 0.00000 0.00000 0.00000 0.01047 76 6 C 1S -0.09928 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0.09465 23 3PY 0.17576 0.09067 0.08509 0.00557 24 3PZ 0.22854 0.11796 0.11058 0.00737 25 4XX -0.02426 -0.01068 -0.01358 0.00290 26 4YY 0.00046 -0.00071 0.00117 -0.00189 27 4ZZ 0.01486 0.00643 0.00843 -0.00200 28 4XY 0.00591 0.00264 0.00327 -0.00063 29 4XZ 0.00199 0.00091 0.00107 -0.00016 30 4YZ 0.01059 0.00528 0.00531 -0.00002 31 3 C 1S 1.99189 0.99595 0.99594 0.00001 32 2S 0.71088 0.35326 0.35761 -0.00435 33 2PX 0.56237 0.25459 0.30778 -0.05319 34 2PY 0.75177 0.37353 0.37824 -0.00471 35 2PZ 0.76203 0.37786 0.38417 -0.00631 36 3S 0.51353 0.24877 0.26476 -0.01599 37 3PX 0.42797 0.19242 0.23555 -0.04314 38 3PY 0.20781 0.10029 0.10753 -0.00724 39 3PZ 0.18670 0.08972 0.09698 -0.00726 40 4XX -0.02448 -0.01274 -0.01175 -0.00099 41 4YY 0.00938 0.00500 0.00437 0.00063 42 4ZZ 0.00248 0.00153 0.00095 0.00058 43 4XY 0.00303 0.00187 0.00116 0.00072 44 4XZ 0.00556 0.00391 0.00164 0.00227 45 4YZ 0.01368 0.00687 0.00681 0.00006 46 4 C 1S 1.99189 0.99593 0.99596 -0.00004 47 2S 0.71022 0.35813 0.35209 0.00604 48 2PX 0.56744 0.34545 0.22199 0.12345 49 2PY 0.74024 0.37291 0.36733 0.00558 50 2PZ 0.76305 0.38441 0.37864 0.00577 51 3S 0.52837 0.27621 0.25216 0.02406 52 3PX 0.43293 0.25624 0.17669 0.07955 53 3PY 0.23475 0.12089 0.11386 0.00703 54 3PZ 0.20789 0.10601 0.10188 0.00413 55 4XX -0.02438 -0.01090 -0.01348 0.00257 56 4YY 0.00930 0.00377 0.00553 -0.00176 57 4ZZ 0.00310 0.00069 0.00241 -0.00172 58 4XY 0.00239 0.00105 0.00133 -0.00028 59 4XZ 0.00529 0.00231 0.00299 -0.00068 60 4YZ 0.01406 0.00700 0.00706 -0.00006 61 5 C 1S 1.99190 0.99595 0.99595 0.00000 62 2S 0.71732 0.35449 0.36283 -0.00834 63 2PX 0.56122 0.24533 0.31589 -0.07057 64 2PY 0.75550 0.37381 0.38169 -0.00788 65 2PZ 0.76671 0.37584 0.39087 -0.01502 66 3S 0.44134 0.21012 0.23122 -0.02110 67 3PX 0.38492 0.16446 0.22046 -0.05601 68 3PY 0.07125 0.02919 0.04206 -0.01287 69 3PZ 0.07256 0.02711 0.04545 -0.01834 70 4XX -0.02371 -0.01244 -0.01126 -0.00118 71 4YY 0.00051 0.00060 -0.00010 0.00070 72 4ZZ 0.00274 0.00160 0.00114 0.00047 73 4XY 0.00549 0.00301 0.00248 0.00052 74 4XZ 0.00777 0.00721 0.00056 0.00665 75 4YZ 0.01445 0.00728 0.00717 0.00011 76 6 C 1S 1.99189 0.99593 0.99596 -0.00004 77 2S 0.71022 0.35813 0.35209 0.00604 78 2PX 0.56744 0.34545 0.22199 0.12345 79 2PY 0.74024 0.37291 0.36733 0.00558 80 2PZ 0.76305 0.38441 0.37864 0.00577 81 3S 0.52837 0.27621 0.25216 0.02406 82 3PX 0.43293 0.25624 0.17669 0.07955 83 3PY 0.23475 0.12089 0.11386 0.00703 84 3PZ 0.20789 0.10601 0.10188 0.00413 85 4XX -0.02438 -0.01090 -0.01348 0.00257 86 4YY 0.00930 0.00377 0.00553 -0.00176 87 4ZZ 0.00310 0.00069 0.00241 -0.00172 88 4XY 0.00239 0.00105 0.00133 -0.00028 89 4XZ 0.00529 0.00231 0.00299 -0.00068 90 4YZ 0.01406 0.00700 0.00706 -0.00006 91 7 H 1S 0.53332 0.26435 0.26897 -0.00462 92 2S 0.34011 0.16650 0.17361 -0.00711 93 8 C 1S 1.99167 0.99577 0.99590 -0.00013 94 2S 0.70166 0.35962 0.34204 0.01757 95 2PX 0.56198 0.47431 0.08767 0.38664 96 2PY 0.73501 0.37454 0.36047 0.01407 97 2PZ 0.74280 0.37847 0.36433 0.01414 98 3S 0.62591 0.33963 0.28628 0.05335 99 3PX 0.45911 0.37238 0.08672 0.28566 100 3PY 0.30669 0.16305 0.14364 0.01941 101 3PZ 0.27096 0.13772 0.13324 0.00448 102 4XX -0.02530 -0.00830 -0.01700 0.00870 103 4YY 0.01510 0.00459 0.01051 -0.00592 104 4ZZ 0.00602 0.00019 0.00583 -0.00564 105 4XY 0.00005 0.00003 0.00002 0.00000 106 4XZ 0.00361 0.00160 0.00201 -0.00041 107 4YZ 0.01290 0.00642 0.00648 -0.00005 108 9 H 1S 0.52801 0.25691 0.27111 -0.01420 109 2S 0.32599 0.15096 0.17504 -0.02408 110 10 H 1S 0.52801 0.25691 0.27111 -0.01420 111 2S 0.32599 0.15096 0.17504 -0.02408 112 11 H 1S 0.53332 0.26435 0.26897 -0.00462 113 2S 0.34011 0.16650 0.17361 -0.00711 114 12 H 1S 0.53344 0.26775 0.26569 0.00206 115 2S 0.33641 0.16984 0.16657 0.00327 116 13 H 1S 0.53312 0.26392 0.26920 -0.00528 117 2S 0.33669 0.16409 0.17260 -0.00852 118 14 H 1S 0.53344 0.26775 0.26569 0.00206 119 2S 0.33641 0.16984 0.16657 0.00327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867762 0.532940 -0.025053 -0.045216 -0.014026 0.527545 2 C 0.532940 4.891452 0.532940 -0.036815 -0.031288 -0.036815 3 C -0.025053 0.532940 4.867762 0.527545 -0.014026 -0.045216 4 C -0.045216 -0.036815 0.527545 5.029567 0.497029 -0.041663 5 C -0.014026 -0.031288 -0.014026 0.497029 4.478261 0.497029 6 C 0.527545 -0.036815 -0.045216 -0.041663 0.497029 5.029567 7 H -0.046522 0.004860 0.000246 0.006208 -0.042170 0.353971 8 C 0.007733 0.000454 0.007733 -0.068063 0.474104 -0.068063 9 H -0.000221 0.000012 0.000057 -0.007386 -0.020084 0.004918 10 H 0.000057 0.000012 -0.000221 0.004918 -0.020084 -0.007386 11 H 0.000246 0.004860 -0.046522 0.353971 -0.042170 0.006208 12 H 0.004521 -0.043089 0.357396 -0.039042 0.003384 0.000780 13 H -0.042561 0.358736 -0.042561 0.004712 0.000645 0.004712 14 H 0.357396 -0.043089 0.004521 0.000780 0.003384 -0.039042 7 8 9 10 11 12 1 C -0.046522 0.007733 -0.000221 0.000057 0.000246 0.004521 2 C 0.004860 0.000454 0.000012 0.000012 0.004860 -0.043089 3 C 0.000246 0.007733 0.000057 -0.000221 -0.046522 0.357396 4 C 0.006208 -0.068063 -0.007386 0.004918 0.353971 -0.039042 5 C -0.042170 0.474104 -0.020084 -0.020084 -0.042170 0.003384 6 C 0.353971 -0.068063 0.004918 -0.007386 0.006208 0.000780 7 H 0.606874 -0.010313 0.000014 0.006428 -0.000164 0.000017 8 C -0.010313 5.371302 0.351987 0.351987 -0.010313 -0.000193 9 H 0.000014 0.351987 0.557322 -0.039035 0.006428 -0.000008 10 H 0.006428 0.351987 -0.039035 0.557322 0.000014 0.000003 11 H -0.000164 -0.010313 0.006428 0.000014 0.606874 -0.005840 12 H 0.000017 -0.000193 -0.000008 0.000003 -0.005840 0.597527 13 H -0.000177 0.000004 0.000000 0.000000 -0.000177 -0.005421 14 H -0.005840 -0.000193 0.000003 -0.000008 0.000017 -0.000185 13 14 1 C -0.042561 0.357396 2 C 0.358736 -0.043089 3 C -0.042561 0.004521 4 C 0.004712 0.000780 5 C 0.000645 0.003384 6 C 0.004712 -0.039042 7 H -0.000177 -0.005840 8 C 0.000004 -0.000193 9 H 0.000000 0.000003 10 H 0.000000 -0.000008 11 H -0.000177 0.000017 12 H -0.005421 -0.000185 13 H 0.597324 -0.005421 14 H -0.005421 0.597527 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.141980 -0.002258 -0.000497 0.000841 0.000489 0.002514 2 C -0.002258 0.313355 -0.002258 -0.011379 -0.000645 -0.011379 3 C -0.000497 -0.002258 -0.141980 0.002514 0.000489 0.000841 4 C 0.000841 -0.011379 0.002514 0.272580 0.003867 0.005261 5 C 0.000489 -0.000645 0.000489 0.003867 -0.179562 0.003867 6 C 0.002514 -0.011379 0.000841 0.005261 0.003867 0.272580 7 H 0.000780 0.000021 -0.000017 -0.000016 0.000870 -0.000148 8 C -0.000181 0.000417 -0.000181 -0.019430 -0.029300 -0.019430 9 H 0.000015 -0.000002 -0.000022 0.000338 -0.001896 -0.000072 10 H -0.000022 -0.000002 0.000015 -0.000072 -0.001896 0.000338 11 H -0.000017 0.000021 0.000780 -0.000148 0.000870 -0.000016 12 H 0.000002 -0.000678 0.001127 -0.000699 0.000010 -0.000014 13 H 0.000267 0.000121 0.000267 0.000014 -0.000030 0.000014 14 H 0.001127 -0.000678 0.000002 -0.000014 0.000010 -0.000699 7 8 9 10 11 12 1 C 0.000780 -0.000181 0.000015 -0.000022 -0.000017 0.000002 2 C 0.000021 0.000417 -0.000002 -0.000002 0.000021 -0.000678 3 C -0.000017 -0.000181 -0.000022 0.000015 0.000780 0.001127 4 C -0.000016 -0.019430 0.000338 -0.000072 -0.000148 -0.000699 5 C 0.000870 -0.029300 -0.001896 -0.001896 0.000870 0.000010 6 C -0.000148 -0.019430 -0.000072 0.000338 -0.000016 -0.000014 7 H -0.013180 0.000104 -0.000009 -0.000161 0.000002 0.000000 8 C 0.000104 0.863691 -0.001949 -0.001949 0.000104 -0.000003 9 H -0.000009 -0.001949 -0.036411 0.001890 -0.000161 0.000000 10 H -0.000161 -0.001949 0.001890 -0.036411 -0.000009 0.000000 11 H 0.000002 0.000104 -0.000161 -0.000009 -0.013180 0.000026 12 H 0.000000 -0.000003 0.000000 0.000000 0.000026 0.005476 13 H 0.000003 0.000000 0.000000 0.000000 0.000003 0.000076 14 H 0.000026 -0.000003 0.000000 0.000000 0.000000 -0.000001 13 14 1 C 0.000267 0.001127 2 C 0.000121 -0.000678 3 C 0.000267 0.000002 4 C 0.000014 -0.000014 5 C -0.000030 0.000010 6 C 0.000014 -0.000699 7 H 0.000003 0.000026 8 C 0.000000 -0.000003 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000003 0.000000 12 H 0.000076 -0.000001 13 H -0.014604 0.000076 14 H 0.000076 0.005476 Mulliken charges and spin densities: 1 2 1 C -0.124599 -0.138919 2 C -0.135168 0.284655 3 C -0.124599 -0.138919 4 C -0.186545 0.253656 5 C 0.230012 -0.202858 6 C -0.186545 0.253656 7 H 0.126569 -0.011727 8 C -0.408166 0.791891 9 H 0.145993 -0.038281 10 H 0.145993 -0.038281 11 H 0.126569 -0.011727 12 H 0.130150 0.005323 13 H 0.130186 -0.013794 14 H 0.130150 0.005323 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.005551 -0.133596 2 C -0.004982 0.270862 3 C 0.005551 -0.133596 4 C -0.059976 0.241929 5 C 0.230012 -0.202858 6 C -0.059976 0.241929 8 C -0.116180 0.715329 Electronic spatial extent (au): = 680.7692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1336 Tot= 0.1336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0858 YY= -36.7991 ZZ= -37.1544 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4060 YY= 2.8807 ZZ= 2.5253 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.8953 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4012 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2706 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.8164 YYYY= -285.8190 ZZZZ= -546.8573 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.5193 XXZZ= -115.4636 YYZZ= -133.2682 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.596277118913D+02 E-N=-1.146028348636D+03 KE= 2.682352618359D+02 Symmetry A1 KE= 1.810015665657D+02 Symmetry A2 KE= 2.242552775217D+00 Symmetry B1 KE= 5.252122927136D+00 Symmetry B2 KE= 7.973901956786D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.196526 15.882249 2 (A1)--O -10.190960 15.875903 3 (A1)--O -10.190645 15.872398 4 (B2)--O -10.190157 15.876025 5 (A1)--O -10.190138 15.877467 6 (B2)--O -10.188021 15.882651 7 (A1)--O -10.187977 15.885701 8 (A1)--O -0.853115 1.484226 9 (A1)--O -0.771673 1.559271 10 (B2)--O -0.744424 1.599703 11 (A1)--O -0.674443 1.540561 12 (B2)--O -0.602161 1.418440 13 (A1)--O -0.577519 1.420274 14 (A1)--O -0.508578 1.023879 15 (B2)--O -0.462753 1.253508 16 (A1)--O -0.460372 1.333962 17 (B2)--O -0.419302 1.218920 18 (A1)--O -0.413650 1.299575 19 (B2)--O -0.393617 1.247920 20 (B1)--O -0.372472 0.932042 21 (A1)--O -0.351512 1.462776 22 (B2)--O -0.334689 1.381978 23 (B1)--O -0.289679 1.072679 24 (A2)--O -0.255386 1.125634 25 (B1)--O -0.179060 1.254305 26 (A2)--V 0.000736 1.354550 27 (B1)--V 0.024783 1.441405 28 (A1)--V 0.094863 0.919471 29 (A1)--V 0.126703 1.005610 30 (B2)--V 0.132680 0.947849 31 (A1)--V 0.164086 1.125357 32 (B1)--V 0.164660 1.680535 33 (B2)--V 0.181030 1.006622 34 (B2)--V 0.188922 1.269942 35 (A1)--V 0.191815 1.178545 36 (A1)--V 0.256643 1.660265 37 (B2)--V 0.306029 1.492726 38 (A1)--V 0.316890 1.427383 39 (B2)--V 0.344761 1.681077 40 (A1)--V 0.365212 1.659912 41 (B2)--V 0.462052 1.471252 42 (A1)--V 0.508548 2.359879 43 (B1)--V 0.512097 2.002089 44 (A1)--V 0.543898 2.294037 45 (B1)--V 0.551851 2.056850 46 (B2)--V 0.553102 2.051903 47 (A1)--V 0.575231 1.729587 48 (A1)--V 0.593384 2.217891 49 (A2)--V 0.596649 2.030424 50 (B2)--V 0.612901 2.350214 51 (A1)--V 0.619588 1.902057 52 (B2)--V 0.630467 2.001227 53 (B1)--V 0.633963 2.101404 54 (A1)--V 0.647615 2.223980 55 (A2)--V 0.663849 2.204074 56 (B1)--V 0.704017 2.213840 57 (B1)--V 0.772666 2.221492 58 (A1)--V 0.830149 2.890892 59 (B2)--V 0.831669 2.766378 60 (A1)--V 0.838860 2.689259 61 (B2)--V 0.850010 2.791991 62 (B2)--V 0.869200 2.515109 63 (A1)--V 0.911120 2.530165 64 (A1)--V 0.932072 2.689737 65 (B2)--V 0.940219 2.619509 66 (A1)--V 0.948010 2.498106 67 (B2)--V 1.002819 2.578720 68 (A1)--V 1.003827 2.356754 69 (B2)--V 1.069127 2.084652 70 (A1)--V 1.101687 2.150016 71 (B2)--V 1.156636 2.349977 72 (A1)--V 1.167060 2.356712 73 (A1)--V 1.245641 2.467544 74 (A2)--V 1.252865 2.388844 75 (B1)--V 1.334151 2.488918 76 (B2)--V 1.373115 2.598587 77 (B1)--V 1.438684 2.600412 78 (A1)--V 1.445658 2.597244 79 (B2)--V 1.462434 2.543257 80 (A2)--V 1.472283 2.635735 81 (B1)--V 1.489991 2.671395 82 (A2)--V 1.510874 2.688986 83 (A2)--V 1.662589 2.821471 84 (A1)--V 1.753729 2.945946 85 (B2)--V 1.791955 3.214861 86 (A1)--V 1.852553 3.221835 87 (A1)--V 1.892266 3.057297 88 (B1)--V 1.934714 3.096393 89 (A1)--V 1.938013 3.411123 90 (B2)--V 1.972569 3.472308 91 (B2)--V 1.990740 3.504018 92 (A1)--V 2.036544 3.558510 93 (A1)--V 2.075688 3.463716 94 (A2)--V 2.145481 3.334186 95 (B2)--V 2.160915 3.553612 96 (A1)--V 2.182227 3.589333 97 (B1)--V 2.228515 3.432284 98 (A2)--V 2.284793 3.535379 99 (B1)--V 2.317604 3.567709 100 (B2)--V 2.324137 3.839131 101 (A1)--V 2.367584 3.867171 102 (B1)--V 2.436133 3.693769 103 (A1)--V 2.570241 4.233956 104 (B2)--V 2.585996 4.037912 105 (A2)--V 2.641652 3.915345 106 (A1)--V 2.714637 4.313850 107 (A1)--V 2.737893 4.551859 108 (B2)--V 2.753969 4.546756 109 (B2)--V 2.814695 4.574587 110 (A1)--V 2.886903 4.586159 111 (B2)--V 3.087989 4.936802 112 (A1)--V 3.399619 5.221266 113 (A1)--V 4.073741 10.166313 114 (A1)--V 4.094325 10.168798 115 (B2)--V 4.120277 10.188043 116 (A1)--V 4.160538 10.091237 117 (B2)--V 4.325927 10.126605 118 (A1)--V 4.389345 10.126999 119 (A1)--V 4.694338 10.406635 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -10.199049 15.879173 2 (A1)--O -10.189822 15.876671 3 (B2)--O -10.189773 15.877749 4 (A1)--O -10.187174 15.885278 5 (B2)--O -10.186715 15.883730 6 (A1)--O -10.186705 15.885503 7 (A1)--O -10.180483 15.888544 8 (A1)--O -0.849147 1.484120 9 (A1)--O -0.763397 1.568162 10 (B2)--O -0.741359 1.597891 11 (A1)--O -0.655989 1.512637 12 (B2)--O -0.600081 1.413232 13 (A1)--O -0.572396 1.384418 14 (A1)--O -0.505271 1.030119 15 (B2)--O -0.459525 1.266216 16 (A1)--O -0.457947 1.321943 17 (B2)--O -0.418498 1.219843 18 (A1)--O -0.410413 1.300788 19 (B2)--O -0.388879 1.222138 20 (B1)--O -0.360907 0.923353 21 (A1)--O -0.348930 1.465970 22 (B2)--O -0.333799 1.379075 23 (B1)--O -0.264107 1.069745 24 (A2)--O -0.246227 1.116919 25 (B1)--V -0.076091 1.172577 26 (A2)--V 0.009200 1.341276 27 (B1)--V 0.046937 1.384669 28 (A1)--V 0.096365 0.923031 29 (A1)--V 0.133374 0.991817 30 (B2)--V 0.133805 0.951276 31 (A1)--V 0.168174 1.134348 32 (B1)--V 0.174357 1.653397 33 (B2)--V 0.182761 1.019921 34 (B2)--V 0.191595 1.254847 35 (A1)--V 0.194594 1.171111 36 (A1)--V 0.259333 1.658593 37 (B2)--V 0.306366 1.489374 38 (A1)--V 0.318850 1.430949 39 (B2)--V 0.347052 1.677634 40 (A1)--V 0.368664 1.643721 41 (B2)--V 0.463222 1.471615 42 (A1)--V 0.511686 2.323430 43 (B1)--V 0.526687 2.016159 44 (A1)--V 0.546904 2.319605 45 (B2)--V 0.554052 2.055385 46 (A1)--V 0.578382 1.748093 47 (B1)--V 0.580862 2.138192 48 (A1)--V 0.595145 2.219167 49 (A2)--V 0.601234 2.037869 50 (B2)--V 0.613143 2.322569 51 (A1)--V 0.622959 1.949194 52 (B2)--V 0.633789 2.033071 53 (B1)--V 0.658062 2.169839 54 (A1)--V 0.661269 2.239188 55 (A2)--V 0.668112 2.217789 56 (B1)--V 0.706987 2.223372 57 (B1)--V 0.774830 2.218482 58 (A1)--V 0.832800 2.933848 59 (B2)--V 0.835617 2.764891 60 (A1)--V 0.842362 2.670004 61 (B2)--V 0.851120 2.799184 62 (B2)--V 0.871041 2.536564 63 (A1)--V 0.913928 2.545594 64 (A1)--V 0.938801 2.661094 65 (B2)--V 0.941471 2.622181 66 (A1)--V 0.952632 2.518551 67 (B2)--V 1.003966 2.565733 68 (A1)--V 1.015760 2.326516 69 (B2)--V 1.072605 2.088054 70 (A1)--V 1.104754 2.158796 71 (B2)--V 1.159509 2.350953 72 (A1)--V 1.170057 2.352742 73 (A1)--V 1.249768 2.469318 74 (A2)--V 1.257702 2.388923 75 (B1)--V 1.350277 2.490263 76 (B2)--V 1.374165 2.595678 77 (B1)--V 1.443648 2.602341 78 (A1)--V 1.448064 2.595106 79 (B2)--V 1.464679 2.541016 80 (A2)--V 1.479009 2.639034 81 (B1)--V 1.499006 2.673404 82 (A2)--V 1.514773 2.688256 83 (A2)--V 1.709456 2.819213 84 (A1)--V 1.762267 2.948444 85 (B2)--V 1.792917 3.215165 86 (A1)--V 1.859459 3.221084 87 (A1)--V 1.895319 3.055098 88 (A1)--V 1.944800 3.413483 89 (B1)--V 1.958751 3.098241 90 (B2)--V 1.973035 3.473292 91 (B2)--V 1.997004 3.510476 92 (A1)--V 2.041811 3.578686 93 (A1)--V 2.089958 3.457622 94 (A2)--V 2.149825 3.334573 95 (B2)--V 2.159821 3.549458 96 (A1)--V 2.200790 3.591971 97 (B1)--V 2.236209 3.432017 98 (A2)--V 2.290260 3.535466 99 (B1)--V 2.322448 3.567878 100 (B2)--V 2.331519 3.844269 101 (A1)--V 2.385327 3.833414 102 (B1)--V 2.449325 3.693592 103 (A1)--V 2.576342 4.232295 104 (B2)--V 2.589931 4.031428 105 (A2)--V 2.646752 3.915311 106 (A1)--V 2.716940 4.312916 107 (A1)--V 2.739309 4.550537 108 (B2)--V 2.756208 4.545472 109 (B2)--V 2.816133 4.574035 110 (A1)--V 2.890856 4.585745 111 (B2)--V 3.089223 4.936434 112 (A1)--V 3.400926 5.220074 113 (A1)--V 4.080000 10.183602 114 (A1)--V 4.102054 10.174716 115 (B2)--V 4.122615 10.188947 116 (A1)--V 4.176134 10.075915 117 (B2)--V 4.328270 10.125971 118 (A1)--V 4.392757 10.122048 119 (A1)--V 4.697082 10.405854 Total kinetic energy from orbitals= 2.682352618359D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02041 -22.94171 -8.18617 -7.65253 2 C(13) 0.03082 34.64715 12.36296 11.55704 3 C(13) -0.02041 -22.94171 -8.18617 -7.65253 4 C(13) 0.02892 32.51145 11.60089 10.84465 5 C(13) -0.03579 -40.24015 -14.35869 -13.42267 6 C(13) 0.02892 32.51145 11.60089 10.84465 7 H(1) -0.00377 -16.85962 -6.01593 -5.62377 8 C(13) 0.07970 89.59651 31.97026 29.88618 9 H(1) -0.01148 -51.31153 -18.30923 -17.11568 10 H(1) -0.01148 -51.31153 -18.30923 -17.11568 11 H(1) -0.00377 -16.85962 -6.01593 -5.62377 12 H(1) 0.00165 7.36444 2.62782 2.45651 13 H(1) -0.00428 -19.13034 -6.82618 -6.38119 14 H(1) 0.00165 7.36444 2.62782 2.45651 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.110893 0.050688 0.060205 2 Atom 0.277110 -0.144928 -0.132182 3 Atom -0.110893 0.050688 0.060205 4 Atom 0.247287 -0.124286 -0.123001 5 Atom -0.145800 0.057716 0.088084 6 Atom 0.247287 -0.124286 -0.123001 7 Atom -0.004999 0.012100 -0.007101 8 Atom 0.788028 -0.390220 -0.397808 9 Atom -0.004881 0.027231 -0.022350 10 Atom -0.004881 0.027231 -0.022350 11 Atom -0.004999 0.012100 -0.007101 12 Atom -0.003876 -0.000940 0.004816 13 Atom -0.001568 -0.019117 0.020685 14 Atom -0.003876 -0.000940 0.004816 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.004270 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 -0.004270 4 Atom 0.000000 0.000000 0.001287 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.001287 7 Atom 0.000000 0.000000 0.008910 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 -0.046210 10 Atom 0.000000 0.000000 0.046210 11 Atom 0.000000 0.000000 -0.008910 12 Atom 0.000000 0.000000 -0.003439 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.003439 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1109 -14.881 -5.310 -4.964 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0491 6.582 2.349 2.196 0.0000 0.9339 -0.3576 Bcc 0.0618 8.298 2.961 2.768 0.0000 0.3576 0.9339 Baa -0.1449 -19.448 -6.940 -6.487 0.0000 1.0000 0.0000 2 C(13) Bbb -0.1322 -17.738 -6.329 -5.917 0.0000 0.0000 1.0000 Bcc 0.2771 37.186 13.269 12.404 1.0000 0.0000 0.0000 Baa -0.1109 -14.881 -5.310 -4.964 1.0000 0.0000 0.0000 3 C(13) Bbb 0.0491 6.582 2.349 2.196 0.0000 0.9339 0.3576 Bcc 0.0618 8.298 2.961 2.768 0.0000 -0.3576 0.9339 Baa -0.1251 -16.785 -5.989 -5.599 0.0000 0.8505 -0.5260 4 C(13) Bbb -0.1222 -16.399 -5.851 -5.470 0.0000 0.5260 0.8505 Bcc 0.2473 33.184 11.841 11.069 1.0000 0.0000 0.0000 Baa -0.1458 -19.565 -6.981 -6.526 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0577 7.745 2.764 2.583 0.0000 1.0000 0.0000 Bcc 0.0881 11.820 4.218 3.943 0.0000 0.0000 1.0000 Baa -0.1251 -16.785 -5.989 -5.599 0.0000 0.8505 0.5260 6 C(13) Bbb -0.1222 -16.399 -5.851 -5.470 0.0000 -0.5260 0.8505 Bcc 0.2473 33.184 11.841 11.069 1.0000 0.0000 0.0000 Baa -0.0106 -5.655 -2.018 -1.886 0.0000 -0.3654 0.9308 7 H(1) Bbb -0.0050 -2.667 -0.952 -0.890 1.0000 0.0000 0.0000 Bcc 0.0156 8.322 2.970 2.776 0.0000 0.9308 0.3654 Baa -0.3978 -53.382 -19.048 -17.806 0.0000 0.0000 1.0000 8 C(13) Bbb -0.3902 -52.364 -18.685 -17.467 0.0000 1.0000 0.0000 Bcc 0.7880 105.746 37.733 35.273 1.0000 0.0000 0.0000 Baa -0.0500 -26.678 -9.519 -8.899 0.0000 0.5134 0.8581 9 H(1) Bbb -0.0049 -2.604 -0.929 -0.869 1.0000 0.0000 0.0000 Bcc 0.0549 29.282 10.448 9.767 0.0000 0.8581 -0.5134 Baa -0.0500 -26.678 -9.519 -8.899 0.0000 -0.5134 0.8581 10 H(1) Bbb -0.0049 -2.604 -0.929 -0.869 1.0000 0.0000 0.0000 Bcc 0.0549 29.282 10.448 9.767 0.0000 0.8581 0.5134 Baa -0.0106 -5.655 -2.018 -1.886 0.0000 0.3654 0.9308 11 H(1) Bbb -0.0050 -2.667 -0.952 -0.890 1.0000 0.0000 0.0000 Bcc 0.0156 8.322 2.970 2.776 0.0000 0.9308 -0.3654 Baa -0.0039 -2.068 -0.738 -0.690 1.0000 0.0000 0.0000 12 H(1) Bbb -0.0025 -1.359 -0.485 -0.453 0.0000 0.9060 0.4232 Bcc 0.0064 3.427 1.223 1.143 0.0000 -0.4232 0.9060 Baa -0.0191 -10.200 -3.640 -3.402 0.0000 1.0000 0.0000 13 H(1) Bbb -0.0016 -0.837 -0.299 -0.279 1.0000 0.0000 0.0000 Bcc 0.0207 11.037 3.938 3.681 0.0000 0.0000 1.0000 Baa -0.0039 -2.068 -0.738 -0.690 1.0000 0.0000 0.0000 14 H(1) Bbb -0.0025 -1.359 -0.485 -0.453 0.0000 0.9060 -0.4232 Bcc 0.0064 3.427 1.223 1.143 0.0000 0.4232 0.9060 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286693/Gau-9991.EIn" output file "/scratch/webmo-13362/286693/Gau-9991.EOu" message file "/scratch/webmo-13362/286693/Gau-9991.EMs" fchk file "/scratch/webmo-13362/286693/Gau-9991.EFC" mat. el file "/scratch/webmo-13362/286693/Gau-9991.EUF" Writing Wrt12E file "/scratch/webmo-13362/286693/Gau-9991.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 7140 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 BETA 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 BETA MO COEFFICIENTS from file 10526 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write BETA 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 BETA SCF DENSITY MATRIX from file 10530 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C7H7 benzyl radical NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Spin ----------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 0.00000 2 C 1 s Val( 2s) 0.96803 -0.00646 3 C 1 s Ryd( 3s) 0.00050 0.00001 4 C 1 s Ryd( 4s) 0.00005 0.00000 5 C 1 px Val( 2p) 0.99814 -0.08718 6 C 1 px Ryd( 3p) 0.00058 -0.00019 7 C 1 py Val( 2p) 1.16265 -0.00492 8 C 1 py Ryd( 3p) 0.00491 0.00003 9 C 1 pz Val( 2p) 1.09868 -0.00639 10 C 1 pz Ryd( 3p) 0.00432 0.00004 11 C 1 dxy Ryd( 3d) 0.00038 0.00006 12 C 1 dxz Ryd( 3d) 0.00057 0.00024 13 C 1 dyz Ryd( 3d) 0.00099 -0.00001 14 C 1 dx2y2 Ryd( 3d) 0.00085 0.00004 15 C 1 dz2 Ryd( 3d) 0.00076 0.00000 16 C 2 s Cor( 1s) 2.00000 0.00000 17 C 2 s Val( 2s) 0.97175 0.01087 18 C 2 s Ryd( 3s) 0.00042 0.00000 19 C 2 s Ryd( 4s) 0.00005 0.00000 20 C 2 px Val( 2p) 0.99903 0.22076 21 C 2 px Ryd( 3p) 0.00109 0.00084 22 C 2 py Val( 2p) 1.05260 0.00626 23 C 2 py Ryd( 3p) 0.00392 -0.00006 24 C 2 pz Val( 2p) 1.19155 0.00568 25 C 2 pz Ryd( 3p) 0.00486 0.00002 26 C 2 dxy Ryd( 3d) 0.00051 -0.00005 27 C 2 dxz Ryd( 3d) 0.00032 -0.00002 28 C 2 dyz Ryd( 3d) 0.00079 0.00001 29 C 2 dx2y2 Ryd( 3d) 0.00065 -0.00011 30 C 2 dz2 Ryd( 3d) 0.00116 -0.00006 31 C 3 s Cor( 1s) 2.00000 0.00000 32 C 3 s Val( 2s) 0.96803 -0.00646 33 C 3 s Ryd( 3s) 0.00050 0.00001 34 C 3 s Ryd( 4s) 0.00005 0.00000 35 C 3 px Val( 2p) 0.99814 -0.08718 36 C 3 px Ryd( 3p) 0.00058 -0.00019 37 C 3 py Val( 2p) 1.16265 -0.00492 38 C 3 py Ryd( 3p) 0.00491 0.00003 39 C 3 pz Val( 2p) 1.09868 -0.00639 40 C 3 pz Ryd( 3p) 0.00432 0.00004 41 C 3 dxy Ryd( 3d) 0.00038 0.00006 42 C 3 dxz Ryd( 3d) 0.00057 0.00024 43 C 3 dyz Ryd( 3d) 0.00099 -0.00001 44 C 3 dx2y2 Ryd( 3d) 0.00085 0.00004 45 C 3 dz2 Ryd( 3d) 0.00076 0.00000 46 C 4 s Cor( 1s) 2.00000 0.00000 47 C 4 s Val( 2s) 0.96190 0.01009 48 C 4 s Ryd( 3s) 0.00047 0.00000 49 C 4 s Ryd( 4s) 0.00006 0.00000 50 C 4 px Val( 2p) 0.99497 0.19808 51 C 4 px Ryd( 3p) 0.00077 0.00046 52 C 4 py Val( 2p) 1.14417 0.00614 53 C 4 py Ryd( 3p) 0.00442 -0.00002 54 C 4 pz Val( 2p) 1.09082 0.00587 55 C 4 pz Ryd( 3p) 0.00364 0.00002 56 C 4 dxy Ryd( 3d) 0.00027 0.00000 57 C 4 dxz Ryd( 3d) 0.00053 -0.00005 58 C 4 dyz Ryd( 3d) 0.00101 0.00001 59 C 4 dx2y2 Ryd( 3d) 0.00084 -0.00012 60 C 4 dz2 Ryd( 3d) 0.00074 -0.00002 61 C 5 s Cor( 1s) 2.00000 0.00000 62 C 5 s Val( 2s) 0.90228 -0.01145 63 C 5 s Ryd( 3s) 0.00024 0.00000 64 C 5 s Ryd( 4s) 0.00008 0.00000 65 C 5 px Val( 2p) 1.00716 -0.11071 66 C 5 px Ryd( 3p) 0.00029 -0.00016 67 C 5 py Val( 2p) 1.09177 -0.00821 68 C 5 py Ryd( 3p) 0.00447 0.00012 69 C 5 pz Val( 2p) 1.11210 -0.01507 70 C 5 pz Ryd( 3p) 0.00525 0.00003 71 C 5 dxy Ryd( 3d) 0.00050 0.00004 72 C 5 dxz Ryd( 3d) 0.00086 0.00073 73 C 5 dyz Ryd( 3d) 0.00082 -0.00001 74 C 5 dx2y2 Ryd( 3d) 0.00058 0.00003 75 C 5 dz2 Ryd( 3d) 0.00073 -0.00003 76 C 6 s Cor( 1s) 2.00000 0.00000 77 C 6 s Val( 2s) 0.96190 0.01009 78 C 6 s Ryd( 3s) 0.00047 0.00000 79 C 6 s Ryd( 4s) 0.00006 0.00000 80 C 6 px Val( 2p) 0.99497 0.19808 81 C 6 px Ryd( 3p) 0.00077 0.00046 82 C 6 py Val( 2p) 1.14417 0.00614 83 C 6 py Ryd( 3p) 0.00442 -0.00002 84 C 6 pz Val( 2p) 1.09082 0.00587 85 C 6 pz Ryd( 3p) 0.00364 0.00002 86 C 6 dxy Ryd( 3d) 0.00027 0.00000 87 C 6 dxz Ryd( 3d) 0.00053 -0.00005 88 C 6 dyz Ryd( 3d) 0.00101 0.00001 89 C 6 dx2y2 Ryd( 3d) 0.00084 -0.00012 90 C 6 dz2 Ryd( 3d) 0.00074 -0.00002 91 H 7 s Val( 1s) 0.76579 -0.00692 92 H 7 s Ryd( 2s) 0.00109 -0.00003 93 C 8 s Cor( 1s) 2.00000 0.00000 94 C 8 s Val( 2s) 1.06924 0.03041 95 C 8 s Ryd( 3s) 0.00022 0.00000 96 C 8 s Ryd( 4s) 0.00004 0.00000 97 C 8 px Val( 2p) 0.99465 0.66321 98 C 8 px Ryd( 3p) 0.00271 0.00255 99 C 8 py Val( 2p) 1.19910 0.01563 100 C 8 py Ryd( 3p) 0.00273 -0.00001 101 C 8 pz Val( 2p) 1.07047 0.01494 102 C 8 pz Ryd( 3p) 0.00204 0.00005 103 C 8 dxy Ryd( 3d) 0.00001 0.00000 104 C 8 dxz Ryd( 3d) 0.00041 -0.00002 105 C 8 dyz Ryd( 3d) 0.00122 0.00002 106 C 8 dx2y2 Ryd( 3d) 0.00116 -0.00048 107 C 8 dz2 Ryd( 3d) 0.00082 -0.00010 108 H 9 s Val( 1s) 0.79264 -0.02086 109 H 9 s Ryd( 2s) 0.00073 -0.00002 110 H 10 s Val( 1s) 0.79264 -0.02086 111 H 10 s Ryd( 2s) 0.00073 -0.00002 112 H 11 s Val( 1s) 0.76579 -0.00692 113 H 11 s Ryd( 2s) 0.00109 -0.00003 114 H 12 s Val( 1s) 0.76056 0.00314 115 H 12 s Ryd( 2s) 0.00085 0.00001 116 H 13 s Val( 1s) 0.76316 -0.00774 117 H 13 s Ryd( 2s) 0.00079 -0.00003 118 H 14 s Val( 1s) 0.76056 0.00314 119 H 14 s Ryd( 2s) 0.00085 0.00001 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- C 1 -0.24142 2.00000 4.22751 0.01391 6.24142 -0.10472 C 2 -0.22869 2.00000 4.21493 0.01376 6.22869 0.24414 C 3 -0.24142 2.00000 4.22751 0.01391 6.24142 -0.10472 C 4 -0.20462 2.00000 4.19185 0.01277 6.20462 0.22045 C 5 -0.12713 2.00000 4.11330 0.01383 6.12713 -0.14468 C 6 -0.20462 2.00000 4.19185 0.01277 6.20462 0.22045 H 7 0.23312 0.00000 0.76579 0.00109 0.76688 -0.00695 C 8 -0.34482 2.00000 4.33347 0.01136 6.34482 0.72620 H 9 0.20663 0.00000 0.79264 0.00073 0.79337 -0.02088 H 10 0.20663 0.00000 0.79264 0.00073 0.79337 -0.02088 H 11 0.23312 0.00000 0.76579 0.00109 0.76688 -0.00695 H 12 0.23859 0.00000 0.76056 0.00085 0.76141 0.00315 H 13 0.23605 0.00000 0.76316 0.00079 0.76395 -0.00776 H 14 0.23859 0.00000 0.76056 0.00085 0.76141 0.00315 =============================================================================== * Total * 0.00000 13.99997 34.90158 0.09845 49.00000 1.00000 Natural Population --------------------------------------------------------- Core 13.99997 ( 99.9998% of 14) Valence 34.90158 ( 99.7188% of 35) Natural Minimal Basis 48.90155 ( 99.7991% of 49) Natural Rydberg Basis 0.09845 ( 0.2009% of 49) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 2 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.23)3p( 0.01) C 5 [core]2s( 0.90)2p( 3.21)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.23)3p( 0.01) H 7 1s( 0.77) C 8 [core]2s( 1.07)2p( 3.26)3p( 0.01) H 9 1s( 0.79) H 10 1s( 0.79) H 11 1s( 0.77) H 12 1s( 0.76) H 13 1s( 0.76) H 14 1s( 0.76) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.00000 -10.18804 2 C 1 s Val( 2s) 0.48078 -0.08491 3 C 1 s Ryd( 3s) 0.00025 1.31091 4 C 1 s Ryd( 4s) 0.00003 3.96414 5 C 1 px Val( 2p) 0.45548 -0.08938 6 C 1 px Ryd( 3p) 0.00019 0.62797 7 C 1 py Val( 2p) 0.57887 -0.02606 8 C 1 py Ryd( 3p) 0.00247 1.03021 9 C 1 pz Val( 2p) 0.54615 -0.00081 10 C 1 pz Ryd( 3p) 0.00218 0.80130 11 C 1 dxy Ryd( 3d) 0.00022 1.83607 12 C 1 dxz Ryd( 3d) 0.00041 1.91852 13 C 1 dyz Ryd( 3d) 0.00049 2.36261 14 C 1 dx2y2 Ryd( 3d) 0.00045 2.23084 15 C 1 dz2 Ryd( 3d) 0.00038 2.40115 16 C 2 s Cor( 1s) 1.00000 -10.19088 17 C 2 s Val( 2s) 0.49131 -0.10422 18 C 2 s Ryd( 3s) 0.00021 1.28546 19 C 2 s Ryd( 4s) 0.00002 3.97793 20 C 2 px Val( 2p) 0.60990 -0.12205 21 C 2 px Ryd( 3p) 0.00096 0.61924 22 C 2 py Val( 2p) 0.52943 0.00523 23 C 2 py Ryd( 3p) 0.00193 0.69684 24 C 2 pz Val( 2p) 0.59861 -0.04003 25 C 2 pz Ryd( 3p) 0.00244 1.12571 26 C 2 dxy Ryd( 3d) 0.00023 1.93714 27 C 2 dxz Ryd( 3d) 0.00015 1.79169 28 C 2 dyz Ryd( 3d) 0.00040 2.38326 29 C 2 dx2y2 Ryd( 3d) 0.00027 2.34648 30 C 2 dz2 Ryd( 3d) 0.00055 2.23228 31 C 3 s Cor( 1s) 1.00000 -10.18804 32 C 3 s Val( 2s) 0.48078 -0.08491 33 C 3 s Ryd( 3s) 0.00025 1.31091 34 C 3 s Ryd( 4s) 0.00003 3.96414 35 C 3 px Val( 2p) 0.45548 -0.08938 36 C 3 px Ryd( 3p) 0.00019 0.62797 37 C 3 py Val( 2p) 0.57887 -0.02606 38 C 3 py Ryd( 3p) 0.00247 1.03021 39 C 3 pz Val( 2p) 0.54615 -0.00081 40 C 3 pz Ryd( 3p) 0.00218 0.80130 41 C 3 dxy Ryd( 3d) 0.00022 1.83607 42 C 3 dxz Ryd( 3d) 0.00041 1.91852 43 C 3 dyz Ryd( 3d) 0.00049 2.36261 44 C 3 dx2y2 Ryd( 3d) 0.00045 2.23084 45 C 3 dz2 Ryd( 3d) 0.00038 2.40115 46 C 4 s Cor( 1s) 1.00000 -10.19009 47 C 4 s Val( 2s) 0.48600 -0.09425 48 C 4 s Ryd( 3s) 0.00023 1.21453 49 C 4 s Ryd( 4s) 0.00003 4.08023 50 C 4 px Val( 2p) 0.59652 -0.11955 51 C 4 px Ryd( 3p) 0.00062 0.62344 52 C 4 py Val( 2p) 0.57515 -0.02727 53 C 4 py Ryd( 3p) 0.00220 1.02711 54 C 4 pz Val( 2p) 0.54835 -0.00433 55 C 4 pz Ryd( 3p) 0.00183 0.84575 56 C 4 dxy Ryd( 3d) 0.00014 1.82578 57 C 4 dxz Ryd( 3d) 0.00024 1.90985 58 C 4 dyz Ryd( 3d) 0.00051 2.36242 59 C 4 dx2y2 Ryd( 3d) 0.00036 2.22708 60 C 4 dz2 Ryd( 3d) 0.00036 2.42407 61 C 5 s Cor( 1s) 1.00000 -10.19647 62 C 5 s Val( 2s) 0.44541 -0.05687 63 C 5 s Ryd( 3s) 0.00012 1.00654 64 C 5 s Ryd( 4s) 0.00004 4.29259 65 C 5 px Val( 2p) 0.44822 -0.08147 66 C 5 px Ryd( 3p) 0.00007 0.69691 67 C 5 py Val( 2p) 0.54178 -0.00536 68 C 5 py Ryd( 3p) 0.00230 1.09114 69 C 5 pz Val( 2p) 0.54851 -0.01338 70 C 5 pz Ryd( 3p) 0.00264 1.15592 71 C 5 dxy Ryd( 3d) 0.00027 1.92294 72 C 5 dxz Ryd( 3d) 0.00080 1.92863 73 C 5 dyz Ryd( 3d) 0.00041 2.48734 74 C 5 dx2y2 Ryd( 3d) 0.00031 2.31967 75 C 5 dz2 Ryd( 3d) 0.00035 2.42444 76 C 6 s Cor( 1s) 1.00000 -10.19009 77 C 6 s Val( 2s) 0.48600 -0.09425 78 C 6 s Ryd( 3s) 0.00023 1.21453 79 C 6 s Ryd( 4s) 0.00003 4.08023 80 C 6 px Val( 2p) 0.59652 -0.11955 81 C 6 px Ryd( 3p) 0.00062 0.62344 82 C 6 py Val( 2p) 0.57515 -0.02727 83 C 6 py Ryd( 3p) 0.00220 1.02711 84 C 6 pz Val( 2p) 0.54835 -0.00433 85 C 6 pz Ryd( 3p) 0.00183 0.84575 86 C 6 dxy Ryd( 3d) 0.00014 1.82578 87 C 6 dxz Ryd( 3d) 0.00024 1.90985 88 C 6 dyz Ryd( 3d) 0.00051 2.36242 89 C 6 dx2y2 Ryd( 3d) 0.00036 2.22708 90 C 6 dz2 Ryd( 3d) 0.00036 2.42407 91 H 7 s Val( 1s) 0.37943 0.10726 92 H 7 s Ryd( 2s) 0.00053 0.58951 93 C 8 s Cor( 1s) 1.00000 -10.19062 94 C 8 s Val( 2s) 0.54982 -0.18453 95 C 8 s Ryd( 3s) 0.00011 1.31892 96 C 8 s Ryd( 4s) 0.00002 3.76235 97 C 8 px Val( 2p) 0.82893 -0.17780 98 C 8 px Ryd( 3p) 0.00263 0.56428 99 C 8 py Val( 2p) 0.60736 -0.05225 100 C 8 py Ryd( 3p) 0.00136 0.98627 101 C 8 pz Val( 2p) 0.54271 -0.01224 102 C 8 pz Ryd( 3p) 0.00104 0.55028 103 C 8 dxy Ryd( 3d) 0.00001 1.65986 104 C 8 dxz Ryd( 3d) 0.00020 1.87424 105 C 8 dyz Ryd( 3d) 0.00062 2.27896 106 C 8 dx2y2 Ryd( 3d) 0.00034 2.02178 107 C 8 dz2 Ryd( 3d) 0.00036 2.30444 108 H 9 s Val( 1s) 0.38589 0.09736 109 H 9 s Ryd( 2s) 0.00036 0.62460 110 H 10 s Val( 1s) 0.38589 0.09736 111 H 10 s Ryd( 2s) 0.00036 0.62460 112 H 11 s Val( 1s) 0.37943 0.10726 113 H 11 s Ryd( 2s) 0.00053 0.58951 114 H 12 s Val( 1s) 0.38185 0.10956 115 H 12 s Ryd( 2s) 0.00043 0.57873 116 H 13 s Val( 1s) 0.37771 0.11072 117 H 13 s Ryd( 2s) 0.00038 0.57790 118 H 14 s Val( 1s) 0.38185 0.10956 119 H 14 s Ryd( 2s) 0.00043 0.57873 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.06835 1.00000 2.06128 0.00707 3.06835 C 2 -0.23641 1.00000 2.22925 0.00716 3.23641 C 3 -0.06835 1.00000 2.06128 0.00707 3.06835 C 4 -0.21254 1.00000 2.20602 0.00652 3.21254 C 5 0.00877 1.00000 1.98393 0.00730 2.99123 C 6 -0.21254 1.00000 2.20602 0.00652 3.21254 H 7 0.12004 0.00000 0.37943 0.00053 0.37996 C 8 -0.53551 1.00000 2.52883 0.00669 3.53551 H 9 0.11375 0.00000 0.38589 0.00036 0.38625 H 10 0.11375 0.00000 0.38589 0.00036 0.38625 H 11 0.12004 0.00000 0.37943 0.00053 0.37996 H 12 0.11772 0.00000 0.38185 0.00043 0.38228 H 13 0.12190 0.00000 0.37771 0.00038 0.37810 H 14 0.11772 0.00000 0.38185 0.00043 0.38228 ==================================================================== * Total * -0.50000 6.99999 17.94867 0.05135 25.00000 Natural Population --------------------------------------------------------- Core 6.99999 ( 99.9998% of 7) Valence 17.94867 ( 99.7148% of 18) Natural Minimal Basis 24.94865 ( 99.7946% of 25) Natural Rydberg Basis 0.05135 ( 0.2054% of 25) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.48)2p( 1.58) C 2 [core]2s( 0.49)2p( 1.74)3p( 0.01) C 3 [core]2s( 0.48)2p( 1.58) C 4 [core]2s( 0.49)2p( 1.72) C 5 [core]2s( 0.45)2p( 1.54)3p( 0.01) C 6 [core]2s( 0.49)2p( 1.72) H 7 1s( 0.38) C 8 [core]2s( 0.55)2p( 1.98)3p( 0.01) H 9 1s( 0.39) H 10 1s( 0.39) H 11 1s( 0.38) H 12 1s( 0.38) H 13 1s( 0.38) H 14 1s( 0.38) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 23.67915 1.32085 7 15 0 3 3 3 2 2 0.88 24.25980 0.74020 7 17 0 1 1 3 3 2 0.85 24.25980 0.74020 7 17 0 1 1 3 4 2 0.83 24.09722 0.90278 7 16 0 2 1 3 5 2 0.79 24.25632 0.74368 7 17 0 1 0 3 6 2 0.88 24.25980 0.74020 7 17 0 1 1 3 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 6.99999 (100.000% of 7) Valence Lewis 17.25981 ( 95.888% of 18) ================== ============================= Total Lewis 24.25980 ( 97.039% of 25) ----------------------------------------------------- Valence non-Lewis 0.70598 ( 2.824% of 25) Rydberg non-Lewis 0.03423 ( 0.137% of 25) ================== ============================= Total non-Lewis 0.74020 ( 2.961% of 25) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) 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. (1.00000) 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. (1.00000) 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. (1.00000) 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. (1.00000) 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. (1.00000) 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. (1.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.61041) LP ( 1) C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.0000 0.0000 0.0000 9. (0.99082) BD ( 1) C 1- C 2 ( 49.81%) 0.7058* C 1 s( 35.08%)p 1.85( 64.86%)d 0.00( 0.06%) 0.0000 0.5922 -0.0081 0.0004 0.0000 0.0000 -0.6834 0.0021 -0.4245 -0.0358 0.0000 0.0000 0.0161 -0.0196 -0.0013 ( 50.19%) 0.7084* C 2 s( 35.27%)p 1.83( 64.68%)d 0.00( 0.06%) 0.0000 0.5938 -0.0065 0.0010 0.0000 0.0000 0.7062 0.0308 0.3830 -0.0193 0.0000 0.0000 0.0181 -0.0162 -0.0004 10. (0.99112) BD ( 1) C 1- C 6 ( 49.66%) 0.7047* C 1 s( 35.80%)p 1.79( 64.14%)d 0.00( 0.07%) 0.0000 0.5982 -0.0098 0.0002 0.0000 0.0000 0.0210 0.0319 0.7998 0.0172 0.0000 0.0000 -0.0018 -0.0045 0.0255 ( 50.34%) 0.7095* C 6 s( 36.36%)p 1.75( 63.58%)d 0.00( 0.06%) 0.0000 0.6029 -0.0108 0.0004 0.0000 0.0000 0.0132 0.0321 -0.7964 -0.0175 0.0000 0.0000 0.0022 -0.0018 0.0239 11. (0.88719) BD ( 2) C 1- C 6 ( 40.22%) 0.6342* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0106 0.0000 0.0000 0.0000 0.0000 -0.0074 0.0254 0.0000 0.0000 0.0000 ( 59.78%) 0.7732* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0132 0.0000 0.0000 0.0000 0.0000 -0.0093 -0.0165 0.0000 0.0000 0.0000 12. (0.99150) BD ( 1) C 1- H 14 ( 61.88%) 0.7866* C 1 s( 29.05%)p 2.44( 70.87%)d 0.00( 0.08%) 0.0000 0.5388 0.0133 -0.0011 0.0000 0.0000 0.7284 -0.0137 -0.4218 0.0076 0.0000 0.0000 -0.0195 -0.0199 -0.0016 ( 38.12%) 0.6175* H 14 s(100.00%) 1.0000 0.0010 13. (0.99082) BD ( 1) C 2- C 3 ( 50.19%) 0.7084* C 2 s( 35.27%)p 1.83( 64.68%)d 0.00( 0.06%) 0.0000 0.5938 -0.0065 0.0010 0.0000 0.0000 -0.7062 -0.0308 0.3830 -0.0193 0.0000 0.0000 -0.0181 -0.0162 -0.0004 ( 49.81%) 0.7058* C 3 s( 35.08%)p 1.85( 64.86%)d 0.00( 0.06%) 0.0000 0.5922 -0.0081 0.0004 0.0000 0.0000 0.6834 -0.0021 -0.4245 -0.0358 0.0000 0.0000 -0.0161 -0.0196 -0.0013 14. (0.99211) BD ( 1) C 2- H 13 ( 62.28%) 0.7892* C 2 s( 29.42%)p 2.40( 70.51%)d 0.00( 0.07%) 0.0000 0.5422 0.0137 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.8396 0.0133 0.0000 0.0000 0.0000 -0.0005 0.0264 ( 37.72%) 0.6142* H 13 s(100.00%) 1.0000 0.0027 15. (0.99112) BD ( 1) C 3- C 4 ( 49.66%) 0.7047* C 3 s( 35.80%)p 1.79( 64.14%)d 0.00( 0.07%) 0.0000 0.5982 -0.0098 0.0002 0.0000 0.0000 -0.0210 -0.0319 0.7998 0.0172 0.0000 0.0000 0.0018 -0.0045 0.0255 ( 50.34%) 0.7095* C 4 s( 36.36%)p 1.75( 63.58%)d 0.00( 0.06%) 0.0000 0.6029 -0.0108 0.0004 0.0000 0.0000 -0.0132 -0.0321 -0.7964 -0.0175 0.0000 0.0000 -0.0022 -0.0018 0.0239 16. (0.88719) BD ( 2) C 3- C 4 ( 40.22%) 0.6342* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0074 0.0254 0.0000 0.0000 0.0000 ( 59.78%) 0.7732* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0132 0.0000 0.0000 0.0000 0.0000 0.0093 -0.0165 0.0000 0.0000 0.0000 17. (0.99150) BD ( 1) C 3- H 12 ( 61.88%) 0.7866* C 3 s( 29.05%)p 2.44( 70.87%)d 0.00( 0.08%) 0.0000 0.5388 0.0133 -0.0011 0.0000 0.0000 -0.7284 0.0137 -0.4218 0.0076 0.0000 0.0000 0.0195 -0.0199 -0.0016 ( 38.12%) 0.6175* H 12 s(100.00%) 1.0000 0.0010 18. (0.98798) BD ( 1) C 4- C 5 ( 49.14%) 0.7010* C 4 s( 34.66%)p 1.88( 65.28%)d 0.00( 0.06%) 0.0000 0.5888 -0.0014 0.0033 0.0000 0.0000 0.6811 -0.0050 0.4341 0.0223 0.0000 0.0000 0.0168 -0.0176 -0.0022 ( 50.86%) 0.7132* C 5 s( 32.92%)p 2.04( 67.03%)d 0.00( 0.05%) 0.0000 0.5738 0.0020 -0.0003 0.0000 0.0000 -0.7069 -0.0085 -0.4126 0.0159 0.0000 0.0000 0.0152 -0.0172 0.0010 19. (0.99155) BD ( 1) C 4- H 11 ( 62.10%) 0.7881* C 4 s( 28.91%)p 2.46( 71.02%)d 0.00( 0.07%) 0.0000 0.5376 0.0131 -0.0022 0.0000 0.0000 -0.7312 0.0074 0.4188 -0.0106 0.0000 0.0000 -0.0196 -0.0178 -0.0028 ( 37.90%) 0.6156* H 11 s(100.00%) 1.0000 0.0031 20. (0.98798) BD ( 1) C 5- C 6 ( 50.86%) 0.7132* C 5 s( 32.92%)p 2.04( 67.03%)d 0.00( 0.05%) 0.0000 0.5738 0.0020 -0.0003 0.0000 0.0000 0.7069 0.0085 -0.4126 0.0159 0.0000 0.0000 -0.0152 -0.0172 0.0010 ( 49.14%) 0.7010* C 6 s( 34.66%)p 1.88( 65.28%)d 0.00( 0.06%) 0.0000 0.5888 -0.0014 0.0033 0.0000 0.0000 -0.6811 0.0050 0.4341 0.0223 0.0000 0.0000 -0.0168 -0.0176 -0.0022 21. (0.99345) BD ( 1) C 5- C 8 ( 52.05%) 0.7215* C 5 s( 34.05%)p 1.94( 65.90%)d 0.00( 0.05%) 0.0000 0.5835 -0.0068 0.0006 0.0000 0.0000 0.0000 0.0000 0.8118 0.0064 0.0000 0.0000 0.0000 -0.0034 0.0216 ( 47.95%) 0.6924* C 8 s( 38.02%)p 1.63( 61.92%)d 0.00( 0.07%) 0.0000 0.6165 -0.0072 0.0033 0.0000 0.0000 0.0000 0.0000 -0.7865 -0.0246 0.0000 0.0000 0.0000 0.0029 0.0253 22. (0.99332) BD ( 2) C 5- C 8 ( 22.96%) 0.4791* C 5 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 0.0000 ( 77.04%) 0.8777* C 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0358 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 0.0000 23. (0.99155) BD ( 1) C 6- H 7 ( 62.10%) 0.7881* C 6 s( 28.91%)p 2.46( 71.02%)d 0.00( 0.07%) 0.0000 0.5376 0.0131 -0.0022 0.0000 0.0000 0.7312 -0.0074 0.4188 -0.0106 0.0000 0.0000 0.0196 -0.0178 -0.0028 ( 37.90%) 0.6156* H 7 s(100.00%) 1.0000 0.0031 24. (0.99511) BD ( 1) C 8- H 9 ( 61.35%) 0.7833* C 8 s( 30.97%)p 2.23( 68.95%)d 0.00( 0.07%) 0.0000 0.5565 0.0065 0.0001 0.0000 0.0000 -0.7068 0.0044 0.4352 0.0236 0.0000 0.0000 -0.0209 -0.0164 -0.0057 ( 38.65%) 0.6217* H 9 s(100.00%) 1.0000 0.0046 25. (0.99511) BD ( 1) C 8- H 10 ( 61.35%) 0.7833* C 8 s( 30.97%)p 2.23( 68.95%)d 0.00( 0.07%) 0.0000 0.5565 0.0065 0.0001 0.0000 0.0000 0.7068 -0.0044 0.4352 0.0236 0.0000 0.0000 0.0209 -0.0164 -0.0057 ( 38.65%) 0.6217* H 10 s(100.00%) 1.0000 0.0046 ---------------- non-Lewis ---------------------------------------------------- 26. (0.00727) BD*( 1) C 1- C 2 ( 50.19%) 0.7084* C 1 s( 35.08%)p 1.85( 64.86%)d 0.00( 0.06%) 0.0000 0.5922 -0.0081 0.0004 0.0000 0.0000 -0.6834 0.0021 -0.4245 -0.0358 0.0000 0.0000 0.0161 -0.0196 -0.0013 ( 49.81%) -0.7058* C 2 s( 35.27%)p 1.83( 64.68%)d 0.00( 0.06%) 0.0000 0.5938 -0.0065 0.0010 0.0000 0.0000 0.7062 0.0308 0.3830 -0.0193 0.0000 0.0000 0.0181 -0.0162 -0.0004 27. (0.00613) BD*( 1) C 1- C 6 ( 50.34%) 0.7095* C 1 s( 35.80%)p 1.79( 64.14%)d 0.00( 0.07%) 0.0000 -0.5982 0.0098 -0.0002 0.0000 0.0000 -0.0210 -0.0319 -0.7998 -0.0172 0.0000 0.0000 0.0018 0.0045 -0.0255 ( 49.66%) -0.7047* C 6 s( 36.36%)p 1.75( 63.58%)d 0.00( 0.06%) 0.0000 -0.6029 0.0108 -0.0004 0.0000 0.0000 -0.0132 -0.0321 0.7964 0.0175 0.0000 0.0000 -0.0022 0.0018 -0.0239 28. (0.16522) BD*( 2) C 1- C 6 ( 59.78%) 0.7732* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0106 0.0000 0.0000 0.0000 0.0000 -0.0074 0.0254 0.0000 0.0000 0.0000 ( 40.22%) -0.6342* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0132 0.0000 0.0000 0.0000 0.0000 -0.0093 -0.0165 0.0000 0.0000 0.0000 29. (0.00621) BD*( 1) C 1- H 14 ( 38.12%) 0.6175* C 1 s( 29.05%)p 2.44( 70.87%)d 0.00( 0.08%) 0.0000 -0.5388 -0.0133 0.0011 0.0000 0.0000 -0.7284 0.0137 0.4218 -0.0076 0.0000 0.0000 0.0195 0.0199 0.0016 ( 61.88%) -0.7866* H 14 s(100.00%) -1.0000 -0.0010 30. (0.00727) BD*( 1) C 2- C 3 ( 49.81%) 0.7058* C 2 s( 35.27%)p 1.83( 64.68%)d 0.00( 0.06%) 0.0000 -0.5938 0.0065 -0.0010 0.0000 0.0000 0.7062 0.0308 -0.3830 0.0193 0.0000 0.0000 0.0181 0.0162 0.0004 ( 50.19%) -0.7084* C 3 s( 35.08%)p 1.85( 64.86%)d 0.00( 0.06%) 0.0000 -0.5922 0.0081 -0.0004 0.0000 0.0000 -0.6834 0.0021 0.4245 0.0358 0.0000 0.0000 0.0161 0.0196 0.0013 31. (0.00557) BD*( 1) C 2- H 13 ( 37.72%) 0.6142* C 2 s( 29.42%)p 2.40( 70.51%)d 0.00( 0.07%) 0.0000 -0.5422 -0.0137 0.0006 0.0000 0.0000 0.0000 0.0000 0.8396 -0.0133 0.0000 0.0000 0.0000 0.0005 -0.0264 ( 62.28%) -0.7892* H 13 s(100.00%) -1.0000 -0.0027 32. (0.00613) BD*( 1) C 3- C 4 ( 50.34%) 0.7095* C 3 s( 35.80%)p 1.79( 64.14%)d 0.00( 0.07%) 0.0000 -0.5982 0.0098 -0.0002 0.0000 0.0000 0.0210 0.0319 -0.7998 -0.0172 0.0000 0.0000 -0.0018 0.0045 -0.0255 ( 49.66%) -0.7047* C 4 s( 36.36%)p 1.75( 63.58%)d 0.00( 0.06%) 0.0000 -0.6029 0.0108 -0.0004 0.0000 0.0000 0.0132 0.0321 0.7964 0.0175 0.0000 0.0000 0.0022 0.0018 -0.0239 33. (0.16522) BD*( 2) C 3- C 4 ( 59.78%) 0.7732* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0074 0.0254 0.0000 0.0000 0.0000 ( 40.22%) -0.6342* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0132 0.0000 0.0000 0.0000 0.0000 0.0093 -0.0165 0.0000 0.0000 0.0000 34. (0.00621) BD*( 1) C 3- H 12 ( 38.12%) 0.6175* C 3 s( 29.05%)p 2.44( 70.87%)d 0.00( 0.08%) 0.0000 -0.5388 -0.0133 0.0011 0.0000 0.0000 0.7284 -0.0137 0.4218 -0.0076 0.0000 0.0000 -0.0195 0.0199 0.0016 ( 61.88%) -0.7866* H 12 s(100.00%) -1.0000 -0.0010 35. (0.01189) BD*( 1) C 4- C 5 ( 50.86%) 0.7132* C 4 s( 34.66%)p 1.88( 65.28%)d 0.00( 0.06%) 0.0000 0.5888 -0.0014 0.0033 0.0000 0.0000 0.6811 -0.0050 0.4341 0.0223 0.0000 0.0000 0.0168 -0.0176 -0.0022 ( 49.14%) -0.7010* C 5 s( 32.92%)p 2.04( 67.03%)d 0.00( 0.05%) 0.0000 0.5738 0.0020 -0.0003 0.0000 0.0000 -0.7069 -0.0085 -0.4126 0.0159 0.0000 0.0000 0.0152 -0.0172 0.0010 36. (0.00591) BD*( 1) C 4- H 11 ( 37.90%) 0.6156* C 4 s( 28.91%)p 2.46( 71.02%)d 0.00( 0.07%) 0.0000 -0.5376 -0.0131 0.0022 0.0000 0.0000 0.7312 -0.0074 -0.4188 0.0106 0.0000 0.0000 0.0196 0.0178 0.0028 ( 62.10%) -0.7881* H 11 s(100.00%) -1.0000 -0.0031 37. (0.01189) BD*( 1) C 5- C 6 ( 49.14%) 0.7010* C 5 s( 32.92%)p 2.04( 67.03%)d 0.00( 0.05%) 0.0000 -0.5738 -0.0020 0.0003 0.0000 0.0000 -0.7069 -0.0085 0.4126 -0.0159 0.0000 0.0000 0.0152 0.0172 -0.0010 ( 50.86%) -0.7132* C 6 s( 34.66%)p 1.88( 65.28%)d 0.00( 0.06%) 0.0000 -0.5888 0.0014 -0.0033 0.0000 0.0000 0.6811 -0.0050 -0.4341 -0.0223 0.0000 0.0000 0.0168 0.0176 0.0022 38. (0.00622) BD*( 1) C 5- C 8 ( 47.95%) 0.6924* C 5 s( 34.05%)p 1.94( 65.90%)d 0.00( 0.05%) 0.0000 -0.5835 0.0068 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.8118 -0.0064 0.0000 0.0000 0.0000 0.0034 -0.0216 ( 52.05%) -0.7215* C 8 s( 38.02%)p 1.63( 61.92%)d 0.00( 0.07%) 0.0000 -0.6165 0.0072 -0.0033 0.0000 0.0000 0.0000 0.0000 0.7865 0.0246 0.0000 0.0000 0.0000 -0.0029 -0.0253 39. (0.28480) BD*( 2) C 5- C 8 ( 77.04%) 0.8777* C 5 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 0.0000 ( 22.96%) -0.4791* C 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0358 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 0.0000 40. (0.00591) BD*( 1) C 6- H 7 ( 37.90%) 0.6156* C 6 s( 28.91%)p 2.46( 71.02%)d 0.00( 0.07%) 0.0000 -0.5376 -0.0131 0.0022 0.0000 0.0000 -0.7312 0.0074 -0.4188 0.0106 0.0000 0.0000 -0.0196 0.0178 0.0028 ( 62.10%) -0.7881* H 7 s(100.00%) -1.0000 -0.0031 41. (0.00207) BD*( 1) C 8- H 9 ( 38.65%) 0.6217* C 8 s( 30.97%)p 2.23( 68.95%)d 0.00( 0.07%) 0.0000 -0.5565 -0.0065 -0.0001 0.0000 0.0000 0.7068 -0.0044 -0.4352 -0.0236 0.0000 0.0000 0.0209 0.0164 0.0057 ( 61.35%) -0.7833* H 9 s(100.00%) -1.0000 -0.0046 42. (0.00207) BD*( 1) C 8- H 10 ( 38.65%) 0.6217* C 8 s( 30.97%)p 2.23( 68.95%)d 0.00( 0.07%) 0.0000 -0.5565 -0.0065 -0.0001 0.0000 0.0000 -0.7068 0.0044 -0.4352 -0.0236 0.0000 0.0000 -0.0209 0.0164 0.0057 ( 61.35%) -0.7833* H 10 s(100.00%) -1.0000 -0.0046 43. (0.00236) RY ( 1) C 1 s( 0.06%)p99.99( 92.89%)d99.99( 7.05%) 0.0000 -0.0129 0.0166 0.0119 0.0000 0.0000 0.0288 0.8457 -0.0170 -0.4611 0.0000 0.0000 0.2299 0.0845 0.1025 44. (0.00122) RY ( 2) C 1 s( 0.33%)p99.99( 98.73%)d 2.85( 0.94%) 0.0000 0.0006 0.0573 0.0007 0.0000 0.0000 0.0195 -0.4780 0.0354 -0.8702 0.0000 0.0000 -0.0412 0.0491 0.0726 45. (0.00058) RY ( 3) C 1 s( 0.00%)p 1.00( 2.40%)d40.70( 97.60%) 0.0000 0.0000 0.0000 0.0000 -0.0198 -0.1536 0.0000 0.0000 0.0000 0.0000 0.4888 0.8585 0.0000 0.0000 0.0000 46. (0.00015) RY ( 4) C 1 s( 0.00%)p 1.00( 87.87%)d 0.14( 12.13%) 0.0000 0.0000 0.0000 0.0000 0.0013 0.9374 0.0000 0.0000 0.0000 0.0000 -0.2028 0.2832 0.0000 0.0000 0.0000 47. (0.00007) RY ( 5) C 1 s( 96.50%)p 0.00( 0.22%)d 0.03( 3.28%) 48. (0.00006) RY ( 6) C 1 s( 1.74%)p 0.63( 1.10%)d55.92( 97.16%) 49. (0.00002) RY ( 7) C 1 s( 99.62%)p 0.00( 0.04%)d 0.00( 0.34%) 50. (0.00000) RY ( 8) C 1 s( 0.39%)p17.61( 6.92%)d99.99( 92.69%) 51. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 9.81%)d 9.20( 90.19%) 52. (0.00000) RY (10) C 1 s( 1.43%)p 0.17( 0.24%)d68.97( 98.33%) 53. (0.00225) RY ( 1) C 2 s( 0.18%)p99.99( 92.27%)d41.60( 7.55%) 0.0000 -0.0139 0.0369 0.0160 0.0000 0.0000 0.0000 0.0000 -0.0314 -0.9601 0.0000 0.0000 0.0000 -0.1138 -0.2501 54. (0.00105) RY ( 2) C 2 s( 0.00%)p 1.00( 98.71%)d 0.01( 1.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0404 0.9927 0.0000 0.0000 0.0000 0.0000 -0.1137 0.0000 0.0000 55. (0.00061) RY ( 3) C 2 s( 0.00%)p 1.00( 92.69%)d 0.08( 7.31%) 0.0000 0.0000 0.0000 0.0000 0.0211 0.9625 0.0000 0.0000 0.0000 0.0000 0.0000 0.2704 0.0000 0.0000 0.0000 56. (0.00023) RY ( 4) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 57. (0.00006) RY ( 5) C 2 s( 0.00%)p 1.00( 1.36%)d72.66( 98.64%) 58. (0.00005) RY ( 6) C 2 s( 97.46%)p 0.00( 0.08%)d 0.03( 2.46%) 59. (0.00002) RY ( 7) C 2 s( 95.05%)p 0.00( 0.04%)d 0.05( 4.90%) 60. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 7.33%)d12.64( 92.67%) 61. (0.00000) RY ( 9) C 2 s( 0.17%)p42.85( 7.41%)d99.99( 92.42%) 62. (0.00000) RY (10) C 2 s( 7.19%)p 0.04( 0.26%)d12.87( 92.55%) 63. (0.00236) RY ( 1) C 3 s( 0.06%)p99.99( 92.89%)d99.99( 7.05%) 0.0000 -0.0129 0.0166 0.0119 0.0000 0.0000 -0.0288 -0.8457 -0.0170 -0.4611 0.0000 0.0000 -0.2299 0.0845 0.1025 64. (0.00122) RY ( 2) C 3 s( 0.33%)p99.99( 98.73%)d 2.85( 0.94%) 0.0000 0.0006 0.0573 0.0007 0.0000 0.0000 -0.0195 0.4780 0.0354 -0.8702 0.0000 0.0000 0.0412 0.0491 0.0726 65. (0.00058) RY ( 3) C 3 s( 0.00%)p 1.00( 2.40%)d40.70( 97.60%) 0.0000 0.0000 0.0000 0.0000 -0.0198 -0.1536 0.0000 0.0000 0.0000 0.0000 -0.4888 0.8585 0.0000 0.0000 0.0000 66. (0.00015) RY ( 4) C 3 s( 0.00%)p 1.00( 87.87%)d 0.14( 12.13%) 0.0000 0.0000 0.0000 0.0000 0.0013 0.9374 0.0000 0.0000 0.0000 0.0000 0.2028 0.2832 0.0000 0.0000 0.0000 67. (0.00007) RY ( 5) C 3 s( 96.50%)p 0.00( 0.22%)d 0.03( 3.28%) 68. (0.00006) RY ( 6) C 3 s( 1.74%)p 0.63( 1.10%)d55.92( 97.16%) 69. (0.00002) RY ( 7) C 3 s( 99.62%)p 0.00( 0.04%)d 0.00( 0.34%) 70. (0.00000) RY ( 8) C 3 s( 0.39%)p17.61( 6.92%)d99.99( 92.69%) 71. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 9.81%)d 9.20( 90.19%) 72. (0.00000) RY (10) C 3 s( 1.43%)p 0.17( 0.24%)d68.97( 98.33%) 73. (0.00228) RY ( 1) C 4 s( 0.10%)p99.99( 92.46%)d75.84( 7.44%) 0.0000 0.0114 0.0287 0.0053 0.0000 0.0000 0.0262 0.7742 -0.0133 -0.5695 0.0000 0.0000 -0.2334 -0.0866 -0.1117 74. (0.00105) RY ( 2) C 4 s( 0.37%)p99.99( 96.48%)d 8.53( 3.15%) 0.0000 -0.0126 0.0419 0.0423 0.0000 0.0000 0.0112 -0.5789 0.0263 -0.7930 0.0000 0.0000 0.1041 -0.0558 -0.1326 75. (0.00045) RY ( 3) C 4 s( 0.00%)p 1.00( 97.60%)d 0.02( 2.40%) 0.0000 0.0000 0.0000 0.0000 0.0106 0.9879 0.0000 0.0000 0.0000 0.0000 0.1363 -0.0735 0.0000 0.0000 0.0000 76. (0.00022) RY ( 4) C 4 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0106 0.0040 0.0000 0.0000 0.0000 0.0000 0.4515 0.8922 0.0000 0.0000 0.0000 77. (0.00009) RY ( 5) C 4 s( 84.96%)p 0.02( 1.42%)d 0.16( 13.62%) 78. (0.00004) RY ( 6) C 4 s( 24.77%)p 0.06( 1.56%)d 2.97( 73.67%) 79. (0.00001) RY ( 7) C 4 s( 77.06%)p 0.02( 1.63%)d 0.28( 21.31%) 80. (0.00001) RY ( 8) C 4 s( 0.00%)p 1.00( 2.42%)d40.30( 97.58%) 81. (0.00000) RY ( 9) C 4 s( 9.29%)p 0.70( 6.51%)d 9.07( 84.20%) 82. (0.00000) RY (10) C 4 s( 3.52%)p 0.02( 0.06%)d27.43( 96.42%) 83. (0.00256) RY ( 1) C 5 s( 1.05%)p89.34( 94.12%)d 4.59( 4.83%) 0.0000 -0.0208 0.0993 -0.0155 0.0000 0.0000 0.0000 0.0000 0.0129 0.9700 0.0000 0.0000 0.0000 -0.1035 -0.1939 84. (0.00233) RY ( 2) C 5 s( 0.00%)p 1.00( 94.48%)d 0.06( 5.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 0.9720 0.0000 0.0000 0.0000 0.0000 0.2349 0.0000 0.0000 85. (0.00156) RY ( 3) C 5 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 0.0000 0.0000 0.0000 0.0000 -0.0417 -0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0000 0.0000 0.0000 86. (0.00027) RY ( 4) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 87. (0.00009) RY ( 5) C 5 s( 69.21%)p 0.05( 3.47%)d 0.39( 27.32%) 88. (0.00007) RY ( 6) C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 89. (0.00007) RY ( 7) C 5 s( 0.00%)p 1.00( 5.56%)d16.98( 94.44%) 90. (0.00005) RY ( 8) C 5 s( 79.62%)p 0.00( 0.06%)d 0.26( 20.32%) 91. (0.00001) RY ( 9) C 5 s( 49.09%)p 0.05( 2.33%)d 0.99( 48.58%) 92. (0.00000) RY (10) C 5 s( 1.14%)p 0.02( 0.02%)d86.78( 98.84%) 93. (0.00228) RY ( 1) C 6 s( 0.10%)p99.99( 92.46%)d75.84( 7.44%) 0.0000 0.0114 0.0287 0.0053 0.0000 0.0000 -0.0262 -0.7742 -0.0133 -0.5695 0.0000 0.0000 0.2334 -0.0866 -0.1117 94. (0.00105) RY ( 2) C 6 s( 0.37%)p99.99( 96.48%)d 8.53( 3.15%) 0.0000 -0.0126 0.0419 0.0423 0.0000 0.0000 -0.0112 0.5789 0.0263 -0.7930 0.0000 0.0000 -0.1041 -0.0558 -0.1326 95. (0.00045) RY ( 3) C 6 s( 0.00%)p 1.00( 97.60%)d 0.02( 2.40%) 0.0000 0.0000 0.0000 0.0000 0.0106 0.9879 0.0000 0.0000 0.0000 0.0000 -0.1363 -0.0735 0.0000 0.0000 0.0000 96. (0.00022) RY ( 4) C 6 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0106 0.0040 0.0000 0.0000 0.0000 0.0000 -0.4515 0.8922 0.0000 0.0000 0.0000 97. (0.00009) RY ( 5) C 6 s( 84.96%)p 0.02( 1.42%)d 0.16( 13.62%) 98. (0.00004) RY ( 6) C 6 s( 24.77%)p 0.06( 1.56%)d 2.97( 73.67%) 99. (0.00001) RY ( 7) C 6 s( 77.06%)p 0.02( 1.63%)d 0.28( 21.31%) 100. (0.00001) RY ( 8) C 6 s( 0.00%)p 1.00( 2.42%)d40.30( 97.58%) 101. (0.00000) RY ( 9) C 6 s( 9.29%)p 0.70( 6.51%)d 9.07( 84.20%) 102. (0.00000) RY (10) C 6 s( 3.52%)p 0.02( 0.06%)d27.43( 96.42%) 103. (0.00053) RY ( 1) H 7 s(100.00%) -0.0031 1.0000 104. (0.00147) RY ( 1) C 8 s( 0.00%)p 1.00( 92.14%)d 0.09( 7.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0142 0.9598 0.0000 0.0000 0.0000 0.0000 -0.2803 0.0000 0.0000 105. (0.00110) RY ( 2) C 8 s( 0.00%)p 1.00( 90.06%)d 0.11( 9.94%) 0.0000 0.0000 0.0000 0.0000 0.0297 0.9485 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3153 0.0000 0.0000 0.0000 106. (0.00010) RY ( 3) C 8 s( 31.50%)p 2.16( 67.99%)d 0.02( 0.52%) 0.0000 -0.0104 0.5483 0.1195 0.0000 0.0000 0.0000 0.0000 -0.0369 0.8237 0.0000 0.0000 0.0000 0.0598 0.0397 107. (0.00003) RY ( 4) C 8 s( 53.71%)p 0.23( 12.16%)d 0.64( 34.13%) 108. (0.00001) RY ( 5) C 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 109. (0.00000) RY ( 6) C 8 s( 75.38%)p 0.26( 19.23%)d 0.07( 5.40%) 110. (0.00000) RY ( 7) C 8 s( 0.00%)p 1.00( 9.96%)d 9.04( 90.04%) 111. (0.00000) RY ( 8) C 8 s( 0.00%)p 1.00( 7.94%)d11.59( 92.06%) 112. (0.00000) RY ( 9) C 8 s( 30.29%)p 0.01( 0.16%)d 2.30( 69.56%) 113. (0.00000) RY (10) C 8 s( 9.17%)p 0.06( 0.56%)d 9.85( 90.27%) 114. (0.00035) RY ( 1) H 9 s(100.00%) -0.0046 1.0000 115. (0.00035) RY ( 1) H 10 s(100.00%) -0.0046 1.0000 116. (0.00053) RY ( 1) H 11 s(100.00%) -0.0031 1.0000 117. (0.00043) RY ( 1) H 12 s(100.00%) -0.0010 1.0000 118. (0.00038) RY ( 1) H 13 s(100.00%) -0.0027 1.0000 119. (0.00043) RY ( 1) H 14 s(100.00%) -0.0010 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. LP ( 1) C 2 -- -- 89.6 180.0 -- -- -- -- 9. BD ( 1) C 1- C 2 120.2 270.0 122.0 270.0 1.8 61.6 90.0 1.9 10. BD ( 1) C 1- C 6 0.3 90.0 1.7 90.0 1.5 178.7 90.0 1.5 11. BD ( 2) C 1- C 6 0.3 90.0 89.0 180.1 89.0 90.6 180.2 89.4 13. BD ( 1) C 2- C 3 59.8 270.0 61.6 270.0 1.9 122.0 90.0 1.8 15. BD ( 1) C 3- C 4 0.3 270.0 1.7 270.0 1.5 178.7 270.0 1.5 16. BD ( 2) C 3- C 4 0.3 270.0 89.0 179.9 89.0 90.6 179.8 89.4 18. BD ( 1) C 4- C 5 58.6 90.0 -- -- -- 119.6 270.0 1.9 20. BD ( 1) C 5- C 6 121.4 90.0 119.6 90.0 1.9 -- -- -- 22. BD ( 2) C 5- C 8 0.0 0.0 88.3 180.0 88.3 90.4 180.0 89.6 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. C 6:- C 1-: C 2 55.9/44.1 1.6628 11 8 13 14 8 2. C 4:- C 3-: C 2 55.9/44.1 1.6628 16 8 23 24 8 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 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 8. LP ( 1) C 2 28. BD*( 2) C 1- C 6 49.12 0.16 0.113 8. LP ( 1) C 2 33. BD*( 2) C 3- C 4 49.12 0.16 0.113 8. LP ( 1) C 2 45. RY ( 3) C 1 0.93 2.05 0.055 8. LP ( 1) C 2 46. RY ( 4) C 1 1.13 0.87 0.040 8. LP ( 1) C 2 55. RY ( 3) C 2 2.08 0.80 0.052 8. LP ( 1) C 2 65. RY ( 3) C 3 0.93 2.05 0.055 8. LP ( 1) C 2 66. RY ( 4) C 3 1.13 0.87 0.040 9. BD ( 1) C 1- C 2 27. BD*( 1) C 1- C 6 0.84 1.18 0.040 9. BD ( 1) C 1- C 2 29. BD*( 1) C 1- H 14 0.49 1.06 0.029 9. BD ( 1) C 1- C 2 30. BD*( 1) C 2- C 3 0.66 1.15 0.035 9. BD ( 1) C 1- C 2 31. BD*( 1) C 2- H 13 0.43 1.06 0.027 9. BD ( 1) C 1- C 2 34. BD*( 1) C 3- H 12 0.97 1.06 0.040 9. BD ( 1) C 1- C 2 40. BD*( 1) C 6- H 7 0.98 1.05 0.041 9. BD ( 1) C 1- C 2 63. RY ( 1) C 3 0.47 1.84 0.037 9. BD ( 1) C 1- C 2 64. RY ( 2) C 3 0.46 1.30 0.031 9. BD ( 1) C 1- C 2 93. RY ( 1) C 6 0.40 1.85 0.035 9. BD ( 1) C 1- C 2 94. RY ( 2) C 6 0.56 1.37 0.035 10. BD ( 1) C 1- C 6 26. BD*( 1) C 1- C 2 0.85 1.16 0.040 10. BD ( 1) C 1- C 6 29. BD*( 1) C 1- H 14 0.55 1.07 0.031 10. BD ( 1) C 1- C 6 31. BD*( 1) C 2- H 13 0.88 1.07 0.039 10. BD ( 1) C 1- C 6 37. BD*( 1) C 5- C 6 0.75 1.13 0.037 10. BD ( 1) C 1- C 6 38. BD*( 1) C 5- C 8 1.15 1.14 0.046 10. BD ( 1) C 1- C 6 40. BD*( 1) C 6- H 7 0.53 1.06 0.030 10. BD ( 1) C 1- C 6 53. RY ( 1) C 2 0.47 1.86 0.037 10. BD ( 1) C 1- C 6 54. RY ( 2) C 2 0.40 1.30 0.029 10. BD ( 1) C 1- C 6 83. RY ( 1) C 5 0.65 1.85 0.044 10. BD ( 1) C 1- C 6 84. RY ( 2) C 5 0.56 1.79 0.040 11. BD ( 2) C 1- C 6 28. BD*( 2) C 1- C 6 0.37 0.29 0.013 11. BD ( 2) C 1- C 6 39. BD*( 2) C 5- C 8 18.93 0.26 0.089 11. BD ( 2) C 1- C 6 55. RY ( 3) C 2 0.60 0.93 0.030 11. BD ( 2) C 1- C 6 88. RY ( 6) C 5 0.42 0.95 0.025 12. BD ( 1) C 1- H 14 27. BD*( 1) C 1- C 6 0.27 1.08 0.022 12. BD ( 1) C 1- H 14 30. BD*( 1) C 2- C 3 1.48 1.06 0.050 12. BD ( 1) C 1- H 14 37. BD*( 1) C 5- C 6 1.71 1.03 0.053 12. BD ( 1) C 1- H 14 53. RY ( 1) C 2 0.45 1.75 0.035 12. BD ( 1) C 1- H 14 93. RY ( 1) C 6 0.43 1.75 0.035 13. BD ( 1) C 2- C 3 26. BD*( 1) C 1- C 2 0.66 1.15 0.035 13. BD ( 1) C 2- C 3 29. BD*( 1) C 1- H 14 0.97 1.06 0.040 13. BD ( 1) C 2- C 3 31. BD*( 1) C 2- H 13 0.43 1.06 0.027 13. BD ( 1) C 2- C 3 32. BD*( 1) C 3- C 4 0.84 1.18 0.040 13. BD ( 1) C 2- C 3 34. BD*( 1) C 3- H 12 0.49 1.06 0.029 13. BD ( 1) C 2- C 3 36. BD*( 1) C 4- H 11 0.98 1.05 0.041 13. BD ( 1) C 2- C 3 43. RY ( 1) C 1 0.47 1.84 0.037 13. BD ( 1) C 2- C 3 44. RY ( 2) C 1 0.46 1.30 0.031 13. BD ( 1) C 2- C 3 73. RY ( 1) C 4 0.40 1.85 0.035 13. BD ( 1) C 2- C 3 74. RY ( 2) C 4 0.56 1.37 0.035 14. BD ( 1) C 2- H 13 27. BD*( 1) C 1- C 6 1.52 1.09 0.051 14. BD ( 1) C 2- H 13 32. BD*( 1) C 3- C 4 1.52 1.09 0.051 14. BD ( 1) C 2- H 13 43. RY ( 1) C 1 0.46 1.75 0.036 14. BD ( 1) C 2- H 13 63. RY ( 1) C 3 0.46 1.75 0.036 15. BD ( 1) C 3- C 4 30. BD*( 1) C 2- C 3 0.85 1.16 0.040 15. BD ( 1) C 3- C 4 31. BD*( 1) C 2- H 13 0.88 1.07 0.039 15. BD ( 1) C 3- C 4 34. BD*( 1) C 3- H 12 0.55 1.07 0.031 15. BD ( 1) C 3- C 4 35. BD*( 1) C 4- C 5 0.75 1.13 0.037 15. BD ( 1) C 3- C 4 36. BD*( 1) C 4- H 11 0.53 1.06 0.030 15. BD ( 1) C 3- C 4 38. BD*( 1) C 5- C 8 1.15 1.14 0.046 15. BD ( 1) C 3- C 4 53. RY ( 1) C 2 0.47 1.86 0.037 15. BD ( 1) C 3- C 4 54. RY ( 2) C 2 0.40 1.30 0.029 15. BD ( 1) C 3- C 4 83. RY ( 1) C 5 0.65 1.85 0.044 15. BD ( 1) C 3- C 4 84. RY ( 2) C 5 0.56 1.79 0.040 16. BD ( 2) C 3- C 4 33. BD*( 2) C 3- C 4 0.37 0.29 0.013 16. BD ( 2) C 3- C 4 39. BD*( 2) C 5- C 8 18.93 0.26 0.089 16. BD ( 2) C 3- C 4 55. RY ( 3) C 2 0.60 0.93 0.030 16. BD ( 2) C 3- C 4 88. RY ( 6) C 5 0.42 0.95 0.025 17. BD ( 1) C 3- H 12 26. BD*( 1) C 1- C 2 1.48 1.06 0.050 17. BD ( 1) C 3- H 12 32. BD*( 1) C 3- C 4 0.27 1.08 0.022 17. BD ( 1) C 3- H 12 35. BD*( 1) C 4- C 5 1.71 1.03 0.053 17. BD ( 1) C 3- H 12 53. RY ( 1) C 2 0.45 1.75 0.035 17. BD ( 1) C 3- H 12 73. RY ( 1) C 4 0.43 1.75 0.035 18. BD ( 1) C 4- C 5 32. BD*( 1) C 3- C 4 0.71 1.17 0.036 18. BD ( 1) C 4- C 5 34. BD*( 1) C 3- H 12 0.97 1.05 0.040 18. BD ( 1) C 4- C 5 36. BD*( 1) C 4- H 11 0.36 1.04 0.024 18. BD ( 1) C 4- C 5 37. BD*( 1) C 5- C 6 0.85 1.11 0.039 18. BD ( 1) C 4- C 5 38. BD*( 1) C 5- C 8 0.92 1.13 0.041 18. BD ( 1) C 4- C 5 40. BD*( 1) C 6- H 7 0.84 1.04 0.037 18. BD ( 1) C 4- C 5 42. BD*( 1) C 8- H 10 0.56 1.04 0.030 18. BD ( 1) C 4- C 5 63. RY ( 1) C 3 0.53 1.83 0.039 18. BD ( 1) C 4- C 5 64. RY ( 2) C 3 0.48 1.29 0.031 18. BD ( 1) C 4- C 5 93. RY ( 1) C 6 0.36 1.84 0.033 18. BD ( 1) C 4- C 5 104. RY ( 1) C 8 0.50 1.71 0.037 19. BD ( 1) C 4- H 11 30. BD*( 1) C 2- C 3 1.66 1.06 0.053 19. BD ( 1) C 4- H 11 32. BD*( 1) C 3- C 4 0.25 1.08 0.021 19. BD ( 1) C 4- H 11 37. BD*( 1) C 5- C 6 1.69 1.03 0.053 19. BD ( 1) C 4- H 11 63. RY ( 1) C 3 0.48 1.75 0.037 19. BD ( 1) C 4- H 11 83. RY ( 1) C 5 0.55 1.75 0.039 20. BD ( 1) C 5- C 6 27. BD*( 1) C 1- C 6 0.71 1.17 0.036 20. BD ( 1) C 5- C 6 29. BD*( 1) C 1- H 14 0.97 1.05 0.040 20. BD ( 1) C 5- C 6 35. BD*( 1) C 4- C 5 0.85 1.11 0.039 20. BD ( 1) C 5- C 6 36. BD*( 1) C 4- H 11 0.84 1.04 0.037 20. BD ( 1) C 5- C 6 38. BD*( 1) C 5- C 8 0.92 1.13 0.041 20. BD ( 1) C 5- C 6 40. BD*( 1) C 6- H 7 0.36 1.04 0.024 20. BD ( 1) C 5- C 6 41. BD*( 1) C 8- H 9 0.56 1.04 0.030 20. BD ( 1) C 5- C 6 43. RY ( 1) C 1 0.53 1.83 0.039 20. BD ( 1) C 5- C 6 44. RY ( 2) C 1 0.48 1.29 0.031 20. BD ( 1) C 5- C 6 73. RY ( 1) C 4 0.36 1.84 0.033 20. BD ( 1) C 5- C 6 104. RY ( 1) C 8 0.50 1.71 0.037 21. BD ( 1) C 5- C 8 27. BD*( 1) C 1- C 6 0.68 1.19 0.036 21. BD ( 1) C 5- C 8 32. BD*( 1) C 3- C 4 0.68 1.19 0.036 21. BD ( 1) C 5- C 8 35. BD*( 1) C 4- C 5 0.99 1.14 0.042 21. BD ( 1) C 5- C 8 37. BD*( 1) C 5- C 6 0.99 1.14 0.042 21. BD ( 1) C 5- C 8 73. RY ( 1) C 4 0.55 1.86 0.040 21. BD ( 1) C 5- C 8 93. RY ( 1) C 6 0.55 1.86 0.040 22. BD ( 2) C 5- C 8 28. BD*( 2) C 1- C 6 2.61 0.31 0.036 22. BD ( 2) C 5- C 8 33. BD*( 2) C 3- C 4 2.61 0.31 0.036 22. BD ( 2) C 5- C 8 39. BD*( 2) C 5- C 8 2.00 0.28 0.030 23. BD ( 1) C 6- H 7 26. BD*( 1) C 1- C 2 1.66 1.06 0.053 23. BD ( 1) C 6- H 7 27. BD*( 1) C 1- C 6 0.25 1.08 0.021 23. BD ( 1) C 6- H 7 35. BD*( 1) C 4- C 5 1.69 1.03 0.053 23. BD ( 1) C 6- H 7 43. RY ( 1) C 1 0.48 1.75 0.037 23. BD ( 1) C 6- H 7 83. RY ( 1) C 5 0.55 1.75 0.039 24. BD ( 1) C 8- H 9 37. BD*( 1) C 5- C 6 2.16 1.04 0.060 24. BD ( 1) C 8- H 9 84. RY ( 2) C 5 0.72 1.70 0.044 25. BD ( 1) C 8- H 10 35. BD*( 1) C 4- C 5 2.16 1.04 0.060 25. BD ( 1) C 8- H 10 84. RY ( 2) C 5 0.72 1.70 0.044 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H7) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.18804 2. CR ( 1) C 2 1.00000 -10.19088 3. CR ( 1) C 3 1.00000 -10.18804 4. CR ( 1) C 4 1.00000 -10.19009 5. CR ( 1) C 5 1.00000 -10.19647 6. CR ( 1) C 6 1.00000 -10.19009 7. CR ( 1) C 8 1.00000 -10.19062 8. LP ( 1) C 2 0.61041 -0.12422 28(v),33(v),55(g),46(v) 66(v),45(v),65(v) 9. BD ( 1) C 1- C 2 0.99082 -0.57753 40(v),34(v),27(g),30(g) 94(v),29(g),63(v),64(v) 31(g),93(v) 10. BD ( 1) C 1- C 6 0.99112 -0.58462 38(v),31(v),26(g),37(g) 83(v),84(v),29(g),40(g) 53(v),54(v) 11. BD ( 2) C 1- C 6 0.88719 -0.24873 39(v),55(v),88(v),28(g) 12. BD ( 1) C 1- H 14 0.99150 -0.47957 37(v),30(v),53(v),93(v) 27(g) 13. BD ( 1) C 2- C 3 0.99082 -0.57753 36(v),29(v),32(g),26(g) 74(v),34(g),43(v),44(v) 31(g),73(v) 14. BD ( 1) C 2- H 13 0.99211 -0.48430 27(v),32(v),43(v),63(v) 15. BD ( 1) C 3- C 4 0.99112 -0.58462 38(v),31(v),30(g),35(g) 83(v),84(v),34(g),36(g) 53(v),54(v) 16. BD ( 2) C 3- C 4 0.88719 -0.24873 39(v),55(v),88(v),33(g) 17. BD ( 1) C 3- H 12 0.99150 -0.47957 35(v),26(v),53(v),73(v) 32(g) 18. BD ( 1) C 4- C 5 0.98798 -0.56708 34(v),38(g),37(g),40(v) 32(g),42(v),63(v),104(v) 64(v),93(v),36(g) 19. BD ( 1) C 4- H 11 0.99155 -0.48117 37(v),30(v),83(v),63(v) 32(g) 20. BD ( 1) C 5- C 6 0.98798 -0.56708 29(v),38(g),35(g),36(v) 27(g),41(v),43(v),104(v) 44(v),73(v),40(g) 21. BD ( 1) C 5- C 8 0.99345 -0.58819 35(g),37(g),27(v),32(v) 73(v),93(v) 22. BD ( 2) C 5- C 8 0.99332 -0.27014 28(v),33(v),39(g) 23. BD ( 1) C 6- H 7 0.99155 -0.48117 35(v),26(v),83(v),43(v) 27(g) 24. BD ( 1) C 8- H 9 0.99511 -0.49189 37(v),84(v) 25. BD ( 1) C 8- H 10 0.99511 -0.49189 35(v),84(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- C 2 0.00727 0.57659 27. BD*( 1) C 1- C 6 0.00613 0.60310 28. BD*( 2) C 1- C 6 0.16522 0.03950 29. BD*( 1) C 1- H 14 0.00621 0.48154 30. BD*( 1) C 2- C 3 0.00727 0.57659 31. BD*( 1) C 2- H 13 0.00557 0.48104 32. BD*( 1) C 3- C 4 0.00613 0.60310 33. BD*( 2) C 3- C 4 0.16522 0.03950 34. BD*( 1) C 3- H 12 0.00621 0.48154 35. BD*( 1) C 4- C 5 0.01189 0.54770 36. BD*( 1) C 4- H 11 0.00591 0.47663 37. BD*( 1) C 5- C 6 0.01189 0.54770 38. BD*( 1) C 5- C 8 0.00622 0.55811 39. BD*( 2) C 5- C 8 0.28480 0.01210 40. BD*( 1) C 6- H 7 0.00591 0.47663 41. BD*( 1) C 8- H 9 0.00207 0.47564 42. BD*( 1) C 8- H 10 0.00207 0.47564 43. RY ( 1) C 1 0.00236 1.26547 44. RY ( 2) C 1 0.00122 0.71839 45. RY ( 3) C 1 0.00058 1.92137 46. RY ( 4) C 1 0.00015 0.74281 47. RY ( 5) C 1 0.00007 1.04549 48. RY ( 6) C 1 0.00006 2.33461 49. RY ( 7) C 1 0.00002 4.23030 50. RY ( 8) C 1 0.00000 2.15576 51. RY ( 9) C 1 0.00000 1.71817 52. RY (10) C 1 0.00000 2.33236 53. RY ( 1) C 2 0.00225 1.27159 54. RY ( 2) C 2 0.00105 0.71925 55. RY ( 3) C 2 0.00061 0.67942 56. RY ( 4) C 2 0.00023 1.93714 57. RY ( 5) C 2 0.00006 2.34704 58. RY ( 6) C 2 0.00005 1.03233 59. RY ( 7) C 2 0.00002 4.12057 60. RY ( 8) C 2 0.00000 1.73369 61. RY ( 9) C 2 0.00000 2.15356 62. RY (10) C 2 0.00000 2.38603 63. RY ( 1) C 3 0.00236 1.26547 64. RY ( 2) C 3 0.00122 0.71839 65. RY ( 3) C 3 0.00058 1.92137 66. RY ( 4) C 3 0.00015 0.74281 67. RY ( 5) C 3 0.00007 1.04549 68. RY ( 6) C 3 0.00006 2.33461 69. RY ( 7) C 3 0.00002 4.23030 70. RY ( 8) C 3 0.00000 2.15576 71. RY ( 9) C 3 0.00000 1.71817 72. RY (10) C 3 0.00000 2.33236 73. RY ( 1) C 4 0.00228 1.27371 74. RY ( 2) C 4 0.00105 0.79507 75. RY ( 3) C 4 0.00045 0.63566 76. RY ( 4) C 4 0.00022 1.94156 77. RY ( 5) C 4 0.00009 1.21918 78. RY ( 6) C 4 0.00004 2.53407 79. RY ( 7) C 4 0.00001 3.59203 80. RY ( 8) C 4 0.00001 1.78236 81. RY ( 9) C 4 0.00000 2.40334 82. RY (10) C 4 0.00000 2.34794 83. RY ( 1) C 5 0.00256 1.26809 84. RY ( 2) C 5 0.00233 1.20922 85. RY ( 3) C 5 0.00156 1.92453 86. RY ( 4) C 5 0.00027 1.92294 87. RY ( 5) C 5 0.00009 1.85245 88. RY ( 6) C 5 0.00007 0.69748 89. RY ( 7) C 5 0.00007 2.36437 90. RY ( 8) C 5 0.00005 2.50104 91. RY ( 9) C 5 0.00001 3.25279 92. RY (10) C 5 0.00000 2.32273 93. RY ( 1) C 6 0.00228 1.27371 94. RY ( 2) C 6 0.00105 0.79507 95. RY ( 3) C 6 0.00045 0.63566 96. RY ( 4) C 6 0.00022 1.94156 97. RY ( 5) C 6 0.00009 1.21918 98. RY ( 6) C 6 0.00004 2.53407 99. RY ( 7) C 6 0.00001 3.59203 100. RY ( 8) C 6 0.00001 1.78236 101. RY ( 9) C 6 0.00000 2.40334 102. RY (10) C 6 0.00000 2.34794 103. RY ( 1) H 7 0.00053 0.58785 104. RY ( 1) C 8 0.00147 1.14694 105. RY ( 2) C 8 0.00110 0.67184 106. RY ( 3) C 8 0.00010 0.69206 107. RY ( 4) C 8 0.00003 2.08349 108. RY ( 5) C 8 0.00001 1.65986 109. RY ( 6) C 8 0.00000 2.21832 110. RY ( 7) C 8 0.00000 1.76898 111. RY ( 8) C 8 0.00000 2.11380 112. RY ( 9) C 8 0.00000 2.74487 113. RY (10) C 8 0.00000 2.20312 114. RY ( 1) H 9 0.00035 0.62202 115. RY ( 1) H 10 0.00035 0.62202 116. RY ( 1) H 11 0.00053 0.58785 117. RY ( 1) H 12 0.00043 0.57821 118. RY ( 1) H 13 0.00038 0.57642 119. RY ( 1) H 14 0.00043 0.57821 ------------------------------- Total Lewis 24.25980 ( 97.0392%) Valence non-Lewis 0.70598 ( 2.8239%) Rydberg non-Lewis 0.03423 ( 0.1369%) ------------------------------- Total unit 1 25.00000 (100.0000%) Charge unit 1 -0.50000 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2227436 words of 99945162 available 114 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 129 bonding pattern(s); 10 were retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Delocalization list threshold set to 0.50 kcal/mol for reference 2 Delocalization list threshold set to 0.50 kcal/mol for reference 3 Delocalization list threshold set to 0.50 kcal/mol for reference 4 Delocalization list threshold set to 0.50 kcal/mol for reference 5 Delocalization list threshold set to 1.69 kcal/mol for reference 6 Delocalization list threshold set to 1.69 kcal/mol for reference 7 Delocalization list threshold set to 0.55 kcal/mol for reference 8 Delocalization list threshold set to 1.36 kcal/mol for reference 9 Delocalization list threshold set to 1.36 kcal/mol for reference 10 Reference 1: rho*=0.74020, f(w)=0.88198 converged after 20 iterations Reference 2: rho*=0.78410, f(w)=0.95953 converged after 76 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 3: rho*=0.78410, f(w)=0.95953 converged after 76 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 4: rho*=0.74368, f(w)=0.98095 converged after 68 iterations Reference 5: rho*=0.74368, f(w)=0.98095 converged after 68 iterations Reference 6: rho*=0.99010, f(w)=0.93609 converged after 26 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 7: rho*=0.99010, f(w)=0.93609 converged after 26 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 8: rho*=0.90278, f(w)=0.91127 converged after 11 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 9: rho*=0.94668, f(w)=0.94436 converged after 59 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 10: rho*=0.94668, f(w)=0.94436 converged after 59 iterations Warning: reference structure has lower weight than 5 of the secondaries Multi-ref(10): D(W)=0.02311, F(W)=0.04482 converged after 203 iterations 2 reference structures have low weight (<35.0% of 8.7%); discarded Multi-ref( 8): D(W)=0.02311, F(W)=0.04482 converged after 206 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.27447 0.74020 0.05143 0.88198 0.88270 0.88270 2 0.08648 0.78410 0.05421 0.95953 0.96148 0.96148 3 0.08648 0.78410 0.05421 0.95953 0.96148 0.96148 4 0.27628 0.74368 0.04441 0.98095 0.98816 0.98816 5 0.27628 0.74368 0.04441 0.98095 0.98816 0.98816 6 0.00000 0.99010 0.06673 0.93609 0.93686 0.93686 7 0.00000 0.99010 0.06673 0.93609 0.93686 0.93686 8 0.00000 0.90278 0.06239 0.91127 0.91189 0.91189 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 1 0 0 0 2 0 0 0 0 0 0 0 1 2. C 1 0 2 0 0 0 0 0 0 0 0 0 1 0 3. C 0 2 0 1 0 0 0 0 0 0 0 1 0 0 4. C 0 0 1 0 2 0 0 0 0 0 1 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 8. C 0 0 0 0 1 0 0 1 1 1 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 11. H 0 0 0 1 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 13. H 0 1 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* 13.64 2* 13.64 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 3* 12.29 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, C 6, ( C 8) 4* 12.29 ( C 4- C 5), C 5- C 8, C 4, ( C 8) 5* 8.39 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, C 2, ( C 8) 6* 6.60 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 7* 3.73 ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 2 8* 3.73 ( C 2- C 3), C 2 9 2.64 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 10 2.64 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 11 2.60 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 12 2.60 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 13 1.28 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 4- C 5), C 5- C 8, C 4, C 6, ( C 8) 14 1.28 ( C 1- C 6), ( C 4- C 5), C 5- C 8, C 4, C 6, ( C 8) 15 0.88 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 4- C 5), C 5- C 8, C 3, C 4, ( C 8) 16 0.88 ( C 1- C 6), ( C 4- C 5), C 5- C 8, C 1, C 6, ( C 8) 17 0.48 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 18 0.11 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1, C 4, ( C 8) 19 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3, C 6, ( C 8) 20 0.10 C 1- C 6, ( C 1- H 14), ( C 5- C 6), C 5 21 0.10 C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5 22 0.10 C 1- C 2, ( C 1- H 14), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 23 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 12), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5 24 0.10 ( C 5- C 6), C 5- C 8, ( C 8- H 9), C 6 25 0.10 ( C 4- C 5), C 5- C 8, ( C 8- H 10), C 4 26 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, ( C 8- H 9), C 6 27 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 8, ( C 8- H 10), C 4 28 0.10 C 4- C 5, ( C 4- H 11), ( C 5- C 6), C 6 29 0.10 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 30 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 6 31 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 7), C 4 32 0.10 C 1- C 2, ( C 1- H 14), ( C 2- C 3), C 3 33 0.10 ( C 1- C 2), C 2- C 3, ( C 3- H 12), C 1 34 0.10 ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 2 35 0.10 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 36 0.10 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 14), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 3 37 0.10 ( C 1- C 6), C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5- C 6, C 1 38 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 11), C 5- C 6, C 2 39 0.10 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 2 40-312 8.14 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0230 0.6840 0.0000 0.0000 0.0000 0.7568 0.0000 0.0000 0.0000 c --- 0.5979 0.0000 0.0000 0.0000 0.6820 0.0000 0.0000 0.0000 i --- 0.0861 0.0000 0.0000 0.0000 0.0748 0.0000 0.0000 0.0000 2. C t 0.6840 0.1308 0.6840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5979 --- 0.5979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0861 --- 0.0861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.6840 0.0230 0.7568 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5979 --- 0.6820 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0861 --- 0.0748 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.7568 0.1049 0.6200 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6820 --- 0.5468 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0748 --- 0.0733 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.6200 0.0105 0.6200 0.0000 0.7094 0.0000 c 0.0000 0.0000 0.0000 0.5468 --- 0.5468 0.0000 0.5540 0.0000 i 0.0000 0.0000 0.0000 0.0733 --- 0.0733 0.0000 0.1554 0.0000 6. C t 0.7568 0.0000 0.0000 0.0000 0.6200 0.1049 0.4931 0.0000 0.0000 c 0.6820 0.0000 0.0000 0.0000 0.5468 --- 0.3738 0.0000 0.0000 i 0.0748 0.0000 0.0000 0.0000 0.0733 --- 0.1194 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.4931 0.0033 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.3738 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1194 --- 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.7094 0.0000 0.0000 0.2932 0.4969 c 0.0000 0.0000 0.0000 0.0000 0.5540 0.0000 0.0000 --- 0.3841 i 0.0000 0.0000 0.0000 0.0000 0.1554 0.0000 0.0000 --- 0.1128 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4969 0.0014 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3841 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1128 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4969 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3841 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1128 0.0000 11. H t 0.0000 0.0000 0.0000 0.4931 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.3738 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1194 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.4929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.4936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.3724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.4929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1171 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 0.0000 0.4929 c 0.0000 0.0000 0.0000 0.0000 0.3759 i 0.0000 0.0000 0.0000 0.0000 0.1171 2. C t 0.0000 0.0000 0.0000 0.4936 0.0000 c 0.0000 0.0000 0.0000 0.3724 0.0000 i 0.0000 0.0000 0.0000 0.1212 0.0000 3. C t 0.0000 0.0000 0.4929 0.0000 0.0000 c 0.0000 0.0000 0.3759 0.0000 0.0000 i 0.0000 0.0000 0.1171 0.0000 0.0000 4. C t 0.0000 0.4931 0.0000 0.0000 0.0000 c 0.0000 0.3738 0.0000 0.0000 0.0000 i 0.0000 0.1194 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. C t 0.4969 0.0000 0.0000 0.0000 0.0000 c 0.3841 0.0000 0.0000 0.0000 0.0000 i 0.1128 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 0.0014 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 0.0033 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 0.0034 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 0.0030 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 0.0034 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 1.9337 1.6558 0.2780 2. C 1.8616 1.5682 0.2934 3. C 1.9337 1.6558 0.2780 4. C 1.8699 1.6025 0.2674 5. C 1.9494 1.6475 0.3019 6. C 1.8699 1.6025 0.2674 7. H 0.4931 0.3738 0.1194 8. C 1.7032 1.3222 0.3809 9. H 0.4969 0.3841 0.1128 10. H 0.4969 0.3841 0.1128 11. H 0.4931 0.3738 0.1194 12. H 0.4929 0.3759 0.1171 13. H 0.4936 0.3724 0.1212 14. H 0.4929 0.3759 0.1171 $NRTSTRA STR ! Wgt = 13.64% LONE 8 1 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 13 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 13.64% LONE 8 1 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 12.29% LONE 6 1 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 D 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 12.29% LONE 4 1 END BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 13 S 3 4 S 3 12 S 4 5 S 4 11 S 5 6 D 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 8.39% LONE 2 1 END BOND S 1 2 D 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 D 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 6.60% LONE 2 1 8 1 END BOND S 1 2 D 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 3.73% LONE 2 1 8 1 END BOND S 1 2 S 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 3.73% LONE 2 1 8 1 END BOND S 1 2 D 1 6 S 1 14 S 2 3 S 2 13 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END END $END *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.00000 -10.18972 2 C 1 s Val( 2s) 0.48725 -0.09303 3 C 1 s Ryd( 3s) 0.00024 1.30664 4 C 1 s Ryd( 4s) 0.00003 3.96118 5 C 1 px Val( 2p) 0.54266 -0.10714 6 C 1 px Ryd( 3p) 0.00039 0.62293 7 C 1 py Val( 2p) 0.58379 -0.02951 8 C 1 py Ryd( 3p) 0.00244 1.02948 9 C 1 pz Val( 2p) 0.55253 -0.00420 10 C 1 pz Ryd( 3p) 0.00214 0.80075 11 C 1 dxy Ryd( 3d) 0.00016 1.82966 12 C 1 dxz Ryd( 3d) 0.00016 1.91287 13 C 1 dyz Ryd( 3d) 0.00050 2.36115 14 C 1 dx2y2 Ryd( 3d) 0.00040 2.22373 15 C 1 dz2 Ryd( 3d) 0.00038 2.39787 16 C 2 s Cor( 1s) 1.00000 -10.18719 17 C 2 s Val( 2s) 0.48044 -0.08454 18 C 2 s Ryd( 3s) 0.00021 1.29665 19 C 2 s Ryd( 4s) 0.00002 3.98589 20 C 2 px Val( 2p) 0.38914 -0.07570 21 C 2 px Ryd( 3p) 0.00012 0.63355 22 C 2 py Val( 2p) 0.52317 0.01242 23 C 2 py Ryd( 3p) 0.00199 0.69887 24 C 2 pz Val( 2p) 0.59293 -0.03290 25 C 2 pz Ryd( 3p) 0.00242 1.12837 26 C 2 dxy Ryd( 3d) 0.00028 1.95431 27 C 2 dxz Ryd( 3d) 0.00017 1.80889 28 C 2 dyz Ryd( 3d) 0.00039 2.38645 29 C 2 dx2y2 Ryd( 3d) 0.00038 2.36408 30 C 2 dz2 Ryd( 3d) 0.00061 2.24039 31 C 3 s Cor( 1s) 1.00000 -10.18972 32 C 3 s Val( 2s) 0.48725 -0.09303 33 C 3 s Ryd( 3s) 0.00024 1.30664 34 C 3 s Ryd( 4s) 0.00003 3.96118 35 C 3 px Val( 2p) 0.54266 -0.10714 36 C 3 px Ryd( 3p) 0.00039 0.62293 37 C 3 py Val( 2p) 0.58379 -0.02951 38 C 3 py Ryd( 3p) 0.00244 1.02948 39 C 3 pz Val( 2p) 0.55253 -0.00420 40 C 3 pz Ryd( 3p) 0.00214 0.80075 41 C 3 dxy Ryd( 3d) 0.00016 1.82966 42 C 3 dxz Ryd( 3d) 0.00016 1.91287 43 C 3 dyz Ryd( 3d) 0.00050 2.36115 44 C 3 dx2y2 Ryd( 3d) 0.00040 2.22373 45 C 3 dz2 Ryd( 3d) 0.00038 2.39787 46 C 4 s Cor( 1s) 1.00000 -10.18672 47 C 4 s Val( 2s) 0.47590 -0.07663 48 C 4 s Ryd( 3s) 0.00024 1.22451 49 C 4 s Ryd( 4s) 0.00003 4.08766 50 C 4 px Val( 2p) 0.39844 -0.07819 51 C 4 px Ryd( 3p) 0.00016 0.63618 52 C 4 py Val( 2p) 0.56901 -0.02052 53 C 4 py Ryd( 3p) 0.00222 1.02973 54 C 4 pz Val( 2p) 0.54248 0.00194 55 C 4 pz Ryd( 3p) 0.00181 0.84789 56 C 4 dxy Ryd( 3d) 0.00014 1.84156 57 C 4 dxz Ryd( 3d) 0.00029 1.92484 58 C 4 dyz Ryd( 3d) 0.00050 2.36533 59 C 4 dx2y2 Ryd( 3d) 0.00048 2.24301 60 C 4 dz2 Ryd( 3d) 0.00038 2.43124 61 C 5 s Cor( 1s) 1.00000 -10.19901 62 C 5 s Val( 2s) 0.45686 -0.06825 63 C 5 s Ryd( 3s) 0.00012 1.00210 64 C 5 s Ryd( 4s) 0.00004 4.28769 65 C 5 px Val( 2p) 0.55894 -0.10444 66 C 5 px Ryd( 3p) 0.00022 0.69273 67 C 5 py Val( 2p) 0.54999 -0.01084 68 C 5 py Ryd( 3p) 0.00217 1.09138 69 C 5 pz Val( 2p) 0.56358 -0.01864 70 C 5 pz Ryd( 3p) 0.00261 1.15876 71 C 5 dxy Ryd( 3d) 0.00023 1.91403 72 C 5 dxz Ryd( 3d) 0.00006 1.92306 73 C 5 dyz Ryd( 3d) 0.00042 2.48488 74 C 5 dx2y2 Ryd( 3d) 0.00027 2.30983 75 C 5 dz2 Ryd( 3d) 0.00038 2.42018 76 C 6 s Cor( 1s) 1.00000 -10.18672 77 C 6 s Val( 2s) 0.47590 -0.07663 78 C 6 s Ryd( 3s) 0.00024 1.22451 79 C 6 s Ryd( 4s) 0.00003 4.08766 80 C 6 px Val( 2p) 0.39844 -0.07819 81 C 6 px Ryd( 3p) 0.00016 0.63618 82 C 6 py Val( 2p) 0.56901 -0.02052 83 C 6 py Ryd( 3p) 0.00222 1.02973 84 C 6 pz Val( 2p) 0.54248 0.00194 85 C 6 pz Ryd( 3p) 0.00181 0.84789 86 C 6 dxy Ryd( 3d) 0.00014 1.84156 87 C 6 dxz Ryd( 3d) 0.00029 1.92484 88 C 6 dyz Ryd( 3d) 0.00050 2.36533 89 C 6 dx2y2 Ryd( 3d) 0.00048 2.24301 90 C 6 dz2 Ryd( 3d) 0.00038 2.43124 91 H 7 s Val( 1s) 0.38635 0.10525 92 H 7 s Ryd( 2s) 0.00056 0.58889 93 C 8 s Cor( 1s) 1.00000 -10.18046 94 C 8 s Val( 2s) 0.51942 -0.12856 95 C 8 s Ryd( 3s) 0.00011 1.34913 96 C 8 s Ryd( 4s) 0.00002 3.78432 97 C 8 px Val( 2p) 0.16572 -0.04580 98 C 8 px Ryd( 3p) 0.00008 0.60794 99 C 8 py Val( 2p) 0.59174 -0.03213 100 C 8 py Ryd( 3p) 0.00137 0.99447 101 C 8 pz Val( 2p) 0.52777 0.00779 102 C 8 pz Ryd( 3p) 0.00100 0.55584 103 C 8 dxy Ryd( 3d) 0.00001 1.71014 104 C 8 dxz Ryd( 3d) 0.00021 1.92325 105 C 8 dyz Ryd( 3d) 0.00060 2.28770 106 C 8 dx2y2 Ryd( 3d) 0.00082 2.07293 107 C 8 dz2 Ryd( 3d) 0.00046 2.32699 108 H 9 s Val( 1s) 0.40675 0.09128 109 H 9 s Ryd( 2s) 0.00038 0.62228 110 H 10 s Val( 1s) 0.40675 0.09128 111 H 10 s Ryd( 2s) 0.00038 0.62228 112 H 11 s Val( 1s) 0.38635 0.10525 113 H 11 s Ryd( 2s) 0.00056 0.58889 114 H 12 s Val( 1s) 0.37871 0.11039 115 H 12 s Ryd( 2s) 0.00042 0.57905 116 H 13 s Val( 1s) 0.38545 0.10846 117 H 13 s Ryd( 2s) 0.00041 0.57714 118 H 14 s Val( 1s) 0.37871 0.11039 119 H 14 s Ryd( 2s) 0.00042 0.57905 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.17307 1.00000 2.16623 0.00684 3.17307 C 2 0.00772 1.00000 1.98568 0.00660 2.99228 C 3 -0.17307 1.00000 2.16623 0.00684 3.17307 C 4 0.00792 1.00000 1.98584 0.00625 2.99208 C 5 -0.13591 1.00000 2.12937 0.00653 3.13591 C 6 0.00792 1.00000 1.98584 0.00625 2.99208 H 7 0.11309 0.00000 0.38635 0.00056 0.38691 C 8 0.19069 1.00000 1.80464 0.00467 2.80931 H 9 0.09288 0.00000 0.40675 0.00038 0.40712 H 10 0.09288 0.00000 0.40675 0.00038 0.40712 H 11 0.11309 0.00000 0.38635 0.00056 0.38691 H 12 0.12087 0.00000 0.37871 0.00042 0.37913 H 13 0.11414 0.00000 0.38545 0.00041 0.38586 H 14 0.12087 0.00000 0.37871 0.00042 0.37913 ==================================================================== * Total * 0.50000 6.99999 16.95291 0.04710 24.00000 Natural Population --------------------------------------------------------- Core 6.99999 ( 99.9998% of 7) Valence 16.95291 ( 99.7230% of 17) Natural Minimal Basis 23.95290 ( 99.8037% of 24) Natural Rydberg Basis 0.04710 ( 0.1963% of 24) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.49)2p( 1.68) C 2 [core]2s( 0.48)2p( 1.51) C 3 [core]2s( 0.49)2p( 1.68) C 4 [core]2s( 0.48)2p( 1.51) C 5 [core]2s( 0.46)2p( 1.67)3p( 0.01) C 6 [core]2s( 0.48)2p( 1.51) H 7 1s( 0.39) C 8 [core]2s( 0.52)2p( 1.29) H 9 1s( 0.41) H 10 1s( 0.41) H 11 1s( 0.39) H 12 1s( 0.38) H 13 1s( 0.39) H 14 1s( 0.38) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 22.52587 1.47413 7 14 0 3 3 4 2 2 0.83 23.10366 0.89634 7 16 0 1 1 4 3 2 0.78 23.10366 0.89634 7 16 0 1 1 4 4 2 0.75 23.26057 0.73943 7 17 0 0 0 4 5 2 0.71 23.26247 0.73753 7 17 0 0 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 6.99999 (100.000% of 7) Valence Lewis 16.26248 ( 95.662% of 17) ================== ============================= Total Lewis 23.26247 ( 96.927% of 24) ----------------------------------------------------- Valence non-Lewis 0.70753 ( 2.948% of 24) Rydberg non-Lewis 0.03000 ( 0.125% of 24) ================== ============================= Total non-Lewis 0.73753 ( 3.073% of 24) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) 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. (1.00000) 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. (1.00000) 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. (1.00000) 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. (1.00000) 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. (1.00000) 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. (1.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99068) BD ( 1) C 1- C 2 ( 50.58%) 0.7112* C 1 s( 35.17%)p 1.84( 64.77%)d 0.00( 0.06%) 0.0000 0.5930 -0.0067 0.0009 0.0000 0.0000 -0.6826 0.0023 -0.4249 -0.0356 0.0000 0.0000 0.0163 -0.0188 -0.0020 ( 49.42%) 0.7030* C 2 s( 35.22%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 0.5934 -0.0091 0.0002 0.0000 0.0000 0.7062 0.0314 0.3835 -0.0189 0.0000 0.0000 0.0180 -0.0196 0.0018 9. (0.99110) BD ( 1) C 1- C 6 ( 50.39%) 0.7098* C 1 s( 35.87%)p 1.79( 64.06%)d 0.00( 0.06%) 0.0000 0.5989 -0.0083 0.0007 0.0000 0.0000 0.0221 0.0318 0.7993 0.0170 0.0000 0.0000 -0.0018 -0.0034 0.0252 ( 49.61%) 0.7044* C 6 s( 36.32%)p 1.75( 63.61%)d 0.00( 0.07%) 0.0000 0.6025 -0.0134 -0.0002 0.0000 0.0000 0.0128 0.0319 -0.7966 -0.0183 0.0000 0.0000 0.0023 -0.0051 0.0256 10. (0.83193) BD ( 2) C 1- C 6 ( 60.00%) 0.7746* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0183 0.0000 0.0000 0.0000 0.0000 -0.0111 0.0142 0.0000 0.0000 0.0000 ( 40.00%) 0.6324* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0055 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.0232 0.0000 0.0000 0.0000 11. (0.99144) BD ( 1) C 1- H 14 ( 62.18%) 0.7886* C 1 s( 28.89%)p 2.46( 71.03%)d 0.00( 0.07%) 0.0000 0.5373 0.0139 -0.0008 0.0000 0.0000 0.7292 -0.0137 -0.4223 0.0076 0.0000 0.0000 -0.0193 -0.0186 -0.0023 ( 37.82%) 0.6149* H 14 s(100.00%) 1.0000 0.0021 12. (0.99068) BD ( 1) C 2- C 3 ( 49.42%) 0.7030* C 2 s( 35.22%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 0.5934 -0.0091 0.0002 0.0000 0.0000 -0.7062 -0.0314 0.3835 -0.0189 0.0000 0.0000 -0.0180 -0.0196 0.0018 ( 50.58%) 0.7112* C 3 s( 35.17%)p 1.84( 64.77%)d 0.00( 0.06%) 0.0000 0.5930 -0.0067 0.0009 0.0000 0.0000 0.6826 -0.0023 -0.4249 -0.0356 0.0000 0.0000 -0.0163 -0.0188 -0.0020 13. (0.99216) BD ( 1) C 2- H 13 ( 61.51%) 0.7843* C 2 s( 29.47%)p 2.39( 70.45%)d 0.00( 0.08%) 0.0000 0.5427 0.0114 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.8392 0.0135 0.0000 0.0000 0.0000 -0.0037 0.0284 ( 38.49%) 0.6204* H 13 s(100.00%) 1.0000 0.0001 14. (0.99110) BD ( 1) C 3- C 4 ( 50.39%) 0.7098* C 3 s( 35.87%)p 1.79( 64.06%)d 0.00( 0.06%) 0.0000 0.5989 -0.0083 0.0007 0.0000 0.0000 -0.0221 -0.0318 0.7993 0.0170 0.0000 0.0000 0.0018 -0.0034 0.0252 ( 49.61%) 0.7044* C 4 s( 36.32%)p 1.75( 63.61%)d 0.00( 0.07%) 0.0000 0.6025 -0.0134 -0.0002 0.0000 0.0000 -0.0128 -0.0319 -0.7966 -0.0183 0.0000 0.0000 -0.0023 -0.0051 0.0256 15. (0.83193) BD ( 2) C 3- C 4 ( 60.00%) 0.7746* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0111 0.0142 0.0000 0.0000 0.0000 ( 40.00%) 0.6324* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0083 -0.0232 0.0000 0.0000 0.0000 16. (0.99144) BD ( 1) C 3- H 12 ( 62.18%) 0.7886* C 3 s( 28.89%)p 2.46( 71.03%)d 0.00( 0.07%) 0.0000 0.5373 0.0139 -0.0008 0.0000 0.0000 -0.7292 0.0137 -0.4223 0.0076 0.0000 0.0000 0.0193 -0.0186 -0.0023 ( 37.82%) 0.6149* H 12 s(100.00%) 1.0000 0.0021 17. (0.98775) BD ( 1) C 4- C 5 ( 48.30%) 0.6950* C 4 s( 34.59%)p 1.89( 65.34%)d 0.00( 0.07%) 0.0000 0.5881 -0.0043 0.0026 0.0000 0.0000 0.6818 -0.0040 0.4336 0.0224 0.0000 0.0000 0.0165 -0.0208 -0.0003 ( 51.70%) 0.7191* C 5 s( 32.77%)p 2.05( 67.18%)d 0.00( 0.05%) 0.0000 0.5724 0.0035 -0.0004 0.0000 0.0000 -0.7069 -0.0080 -0.4145 0.0154 0.0000 0.0000 0.0153 -0.0159 0.0000 18. (0.99170) BD ( 1) C 4- H 11 ( 61.42%) 0.7837* C 4 s( 29.00%)p 2.45( 70.92%)d 0.00( 0.08%) 0.0000 0.5384 0.0113 -0.0028 0.0000 0.0000 -0.7304 0.0075 0.4189 -0.0108 0.0000 0.0000 -0.0198 -0.0207 -0.0012 ( 38.58%) 0.6211* H 11 s(100.00%) 1.0000 0.0008 19. (0.98775) BD ( 1) C 5- C 6 ( 51.70%) 0.7191* C 5 s( 32.77%)p 2.05( 67.18%)d 0.00( 0.05%) 0.0000 0.5724 0.0035 -0.0004 0.0000 0.0000 0.7069 0.0080 -0.4145 0.0154 0.0000 0.0000 -0.0153 -0.0159 0.0000 ( 48.30%) 0.6950* C 6 s( 34.59%)p 1.89( 65.34%)d 0.00( 0.07%) 0.0000 0.5881 -0.0043 0.0026 0.0000 0.0000 -0.6818 0.0040 0.4336 0.0224 0.0000 0.0000 -0.0165 -0.0208 -0.0003 20. (0.99289) BD ( 1) C 5- C 8 ( 53.96%) 0.7346* C 5 s( 34.36%)p 1.91( 65.59%)d 0.00( 0.05%) 0.0000 0.5862 -0.0048 0.0006 0.0000 0.0000 0.0000 0.0000 0.8098 0.0069 0.0000 0.0000 0.0000 -0.0024 0.0221 ( 46.04%) 0.6785* C 8 s( 37.83%)p 1.64( 62.07%)d 0.00( 0.11%) 0.0000 0.6149 -0.0132 0.0011 0.0000 0.0000 0.0000 0.0000 -0.7874 -0.0270 0.0000 0.0000 0.0000 -0.0088 0.0314 21. (0.71787) BD ( 2) C 5- C 8 ( 77.66%) 0.8812* C 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.0000 0.0000 0.0000 ( 22.34%) 0.4727* C 8 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0363 0.0000 0.0000 0.0000 22. (0.99170) BD ( 1) C 6- H 7 ( 61.42%) 0.7837* C 6 s( 29.00%)p 2.45( 70.92%)d 0.00( 0.08%) 0.0000 0.5384 0.0113 -0.0028 0.0000 0.0000 0.7304 -0.0075 0.4189 -0.0108 0.0000 0.0000 0.0198 -0.0207 -0.0012 ( 38.58%) 0.6211* H 7 s(100.00%) 1.0000 0.0008 23. (0.99519) BD ( 1) C 8- H 9 ( 59.26%) 0.7698* C 8 s( 31.01%)p 2.22( 68.87%)d 0.00( 0.11%) 0.0000 0.5569 0.0011 -0.0022 0.0000 0.0000 -0.7068 0.0034 0.4344 0.0223 0.0000 0.0000 -0.0207 -0.0260 -0.0007 ( 40.74%) 0.6383* H 9 s(100.00%) 1.0000 -0.0020 24. (0.99519) BD ( 1) C 8- H 10 ( 59.26%) 0.7698* C 8 s( 31.01%)p 2.22( 68.87%)d 0.00( 0.11%) 0.0000 0.5569 0.0011 -0.0022 0.0000 0.0000 0.7068 -0.0034 0.4344 0.0223 0.0000 0.0000 0.0207 -0.0260 -0.0007 ( 40.74%) 0.6383* H 10 s(100.00%) 1.0000 -0.0020 ---------------- non-Lewis ---------------------------------------------------- 25. (0.38933) LV ( 1) C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0203 0.0000 0.0000 0.0000 26. (0.00734) BD*( 1) C 1- C 2 ( 49.42%) 0.7030* C 1 s( 35.17%)p 1.84( 64.77%)d 0.00( 0.06%) 0.0000 -0.5930 0.0067 -0.0009 0.0000 0.0000 0.6826 -0.0023 0.4249 0.0356 0.0000 0.0000 -0.0163 0.0188 0.0020 ( 50.58%) -0.7112* C 2 s( 35.22%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 -0.5934 0.0091 -0.0002 0.0000 0.0000 -0.7062 -0.0314 -0.3835 0.0189 0.0000 0.0000 -0.0180 0.0196 -0.0018 27. (0.00627) BD*( 1) C 1- C 6 ( 49.61%) 0.7044* C 1 s( 35.87%)p 1.79( 64.06%)d 0.00( 0.06%) 0.0000 -0.5989 0.0083 -0.0007 0.0000 0.0000 -0.0221 -0.0318 -0.7993 -0.0170 0.0000 0.0000 0.0018 0.0034 -0.0252 ( 50.39%) -0.7098* C 6 s( 36.32%)p 1.75( 63.61%)d 0.00( 0.07%) 0.0000 -0.6025 0.0134 0.0002 0.0000 0.0000 -0.0128 -0.0319 0.7966 0.0183 0.0000 0.0000 -0.0023 0.0051 -0.0256 28. (0.10963) BD*( 2) C 1- C 6 ( 40.00%) 0.6324* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0183 0.0000 0.0000 0.0000 0.0000 0.0111 -0.0142 0.0000 0.0000 0.0000 ( 60.00%) -0.7746* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0055 0.0000 0.0000 0.0000 0.0000 0.0083 0.0232 0.0000 0.0000 0.0000 29. (0.00610) BD*( 1) C 1- H 14 ( 37.82%) 0.6149* C 1 s( 28.89%)p 2.46( 71.03%)d 0.00( 0.07%) 0.0000 -0.5373 -0.0139 0.0008 0.0000 0.0000 -0.7292 0.0137 0.4223 -0.0076 0.0000 0.0000 0.0193 0.0186 0.0023 ( 62.18%) -0.7886* H 14 s(100.00%) -1.0000 -0.0021 30. (0.00734) BD*( 1) C 2- C 3 ( 50.58%) 0.7112* C 2 s( 35.22%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 0.5934 -0.0091 0.0002 0.0000 0.0000 -0.7062 -0.0314 0.3835 -0.0189 0.0000 0.0000 -0.0180 -0.0196 0.0018 ( 49.42%) -0.7030* C 3 s( 35.17%)p 1.84( 64.77%)d 0.00( 0.06%) 0.0000 0.5930 -0.0067 0.0009 0.0000 0.0000 0.6826 -0.0023 -0.4249 -0.0356 0.0000 0.0000 -0.0163 -0.0188 -0.0020 31. (0.00581) BD*( 1) C 2- H 13 ( 38.49%) 0.6204* C 2 s( 29.47%)p 2.39( 70.45%)d 0.00( 0.08%) 0.0000 -0.5427 -0.0114 0.0015 0.0000 0.0000 0.0000 0.0000 0.8392 -0.0135 0.0000 0.0000 0.0000 0.0037 -0.0284 ( 61.51%) -0.7843* H 13 s(100.00%) -1.0000 -0.0001 32. (0.00627) BD*( 1) C 3- C 4 ( 49.61%) 0.7044* C 3 s( 35.87%)p 1.79( 64.06%)d 0.00( 0.06%) 0.0000 -0.5989 0.0083 -0.0007 0.0000 0.0000 0.0221 0.0318 -0.7993 -0.0170 0.0000 0.0000 -0.0018 0.0034 -0.0252 ( 50.39%) -0.7098* C 4 s( 36.32%)p 1.75( 63.61%)d 0.00( 0.07%) 0.0000 -0.6025 0.0134 0.0002 0.0000 0.0000 0.0128 0.0319 0.7966 0.0183 0.0000 0.0000 0.0023 0.0051 -0.0256 33. (0.10963) BD*( 2) C 3- C 4 ( 40.00%) 0.6324* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0183 0.0000 0.0000 0.0000 0.0000 -0.0111 -0.0142 0.0000 0.0000 0.0000 ( 60.00%) -0.7746* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0055 0.0000 0.0000 0.0000 0.0000 -0.0083 0.0232 0.0000 0.0000 0.0000 34. (0.00610) BD*( 1) C 3- H 12 ( 37.82%) 0.6149* C 3 s( 28.89%)p 2.46( 71.03%)d 0.00( 0.07%) 0.0000 -0.5373 -0.0139 0.0008 0.0000 0.0000 0.7292 -0.0137 0.4223 -0.0076 0.0000 0.0000 -0.0193 0.0186 0.0023 ( 62.18%) -0.7886* H 12 s(100.00%) -1.0000 -0.0021 35. (0.01188) BD*( 1) C 4- C 5 ( 51.70%) 0.7191* C 4 s( 34.59%)p 1.89( 65.34%)d 0.00( 0.07%) 0.0000 0.5881 -0.0043 0.0026 0.0000 0.0000 0.6818 -0.0040 0.4336 0.0224 0.0000 0.0000 0.0165 -0.0208 -0.0003 ( 48.30%) -0.6950* C 5 s( 32.77%)p 2.05( 67.18%)d 0.00( 0.05%) 0.0000 0.5724 0.0035 -0.0004 0.0000 0.0000 -0.7069 -0.0080 -0.4145 0.0154 0.0000 0.0000 0.0153 -0.0159 0.0000 36. (0.00616) BD*( 1) C 4- H 11 ( 38.58%) 0.6211* C 4 s( 29.00%)p 2.45( 70.92%)d 0.00( 0.08%) 0.0000 -0.5384 -0.0113 0.0028 0.0000 0.0000 0.7304 -0.0075 -0.4189 0.0108 0.0000 0.0000 0.0198 0.0207 0.0012 ( 61.42%) -0.7837* H 11 s(100.00%) -1.0000 -0.0008 37. (0.01188) BD*( 1) C 5- C 6 ( 48.30%) 0.6950* C 5 s( 32.77%)p 2.05( 67.18%)d 0.00( 0.05%) 0.0000 -0.5724 -0.0035 0.0004 0.0000 0.0000 -0.7069 -0.0080 0.4145 -0.0154 0.0000 0.0000 0.0153 0.0159 0.0000 ( 51.70%) -0.7191* C 6 s( 34.59%)p 1.89( 65.34%)d 0.00( 0.07%) 0.0000 -0.5881 0.0043 -0.0026 0.0000 0.0000 0.6818 -0.0040 -0.4336 -0.0224 0.0000 0.0000 0.0165 0.0208 0.0003 38. (0.00608) BD*( 1) C 5- C 8 ( 46.04%) 0.6785* C 5 s( 34.36%)p 1.91( 65.59%)d 0.00( 0.05%) 0.0000 -0.5862 0.0048 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.8098 -0.0069 0.0000 0.0000 0.0000 0.0024 -0.0221 ( 53.96%) -0.7346* C 8 s( 37.83%)p 1.64( 62.07%)d 0.00( 0.11%) 0.0000 -0.6149 0.0132 -0.0011 0.0000 0.0000 0.0000 0.0000 0.7874 0.0270 0.0000 0.0000 0.0000 0.0088 -0.0314 39. (0.00714) BD*( 2) C 5- C 8 ( 22.34%) 0.4727* C 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0000 0.0000 0.0000 ( 77.66%) -0.8812* C 8 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 -0.9993 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 0.0000 0.0000 0.0000 40. (0.00616) BD*( 1) C 6- H 7 ( 38.58%) 0.6211* C 6 s( 29.00%)p 2.45( 70.92%)d 0.00( 0.08%) 0.0000 -0.5384 -0.0113 0.0028 0.0000 0.0000 -0.7304 0.0075 -0.4189 0.0108 0.0000 0.0000 -0.0198 0.0207 0.0012 ( 61.42%) -0.7837* H 7 s(100.00%) -1.0000 -0.0008 41. (0.00220) BD*( 1) C 8- H 9 ( 40.74%) 0.6383* C 8 s( 31.01%)p 2.22( 68.87%)d 0.00( 0.11%) 0.0000 -0.5569 -0.0011 0.0022 0.0000 0.0000 0.7068 -0.0034 -0.4344 -0.0223 0.0000 0.0000 0.0207 0.0260 0.0007 ( 59.26%) -0.7698* H 9 s(100.00%) -1.0000 0.0020 42. (0.00220) BD*( 1) C 8- H 10 ( 40.74%) 0.6383* C 8 s( 31.01%)p 2.22( 68.87%)d 0.00( 0.11%) 0.0000 -0.5569 -0.0011 0.0022 0.0000 0.0000 -0.7068 0.0034 -0.4344 -0.0223 0.0000 0.0000 -0.0207 0.0260 0.0007 ( 59.26%) -0.7698* H 10 s(100.00%) -1.0000 0.0020 43. (0.00232) RY ( 1) C 1 s( 0.08%)p99.99( 92.62%)d89.76( 7.30%) 0.0000 -0.0131 0.0215 0.0135 0.0000 0.0000 0.0288 0.8435 -0.0169 -0.4622 0.0000 0.0000 0.2342 0.0851 0.1045 44. (0.00118) RY ( 2) C 1 s( 0.31%)p99.99( 98.58%)d 3.53( 1.11%) 0.0000 0.0005 0.0560 0.0007 0.0000 0.0000 0.0191 -0.4797 0.0348 -0.8684 0.0000 0.0000 -0.0453 0.0522 0.0793 45. (0.00019) RY ( 3) C 1 s( 0.00%)p 1.00( 80.23%)d 0.25( 19.77%) 0.0000 0.0000 0.0000 0.0000 0.0130 0.8956 0.0000 0.0000 0.0000 0.0000 -0.4338 -0.0972 0.0000 0.0000 0.0000 46. (0.00017) RY ( 4) C 1 s( 0.00%)p 1.00( 9.54%)d 9.48( 90.46%) 0.0000 0.0000 0.0000 0.0000 -0.0012 0.3088 0.0000 0.0000 0.0000 0.0000 0.4499 0.8380 0.0000 0.0000 0.0000 47. (0.00007) RY ( 5) C 1 s( 96.53%)p 0.00( 0.19%)d 0.03( 3.28%) 48. (0.00006) RY ( 6) C 1 s( 2.00%)p 0.64( 1.28%)d48.38( 96.72%) 49. (0.00002) RY ( 7) C 1 s( 96.42%)p 0.00( 0.04%)d 0.04( 3.53%) 50. (0.00000) RY ( 8) C 1 s( 0.44%)p16.44( 7.18%)d99.99( 92.38%) 51. (0.00000) RY ( 9) C 1 s( 4.28%)p 0.06( 0.25%)d22.33( 95.48%) 52. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 10.26%)d 8.75( 89.74%) 53. (0.00225) RY ( 1) C 2 s( 0.12%)p99.99( 92.39%)d62.35( 7.49%) 0.0000 -0.0129 0.0292 0.0135 0.0000 0.0000 0.0000 0.0000 -0.0313 -0.9607 0.0000 0.0000 0.0000 -0.1138 -0.2489 54. (0.00109) RY ( 2) C 2 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0414 0.9934 0.0000 0.0000 0.0000 0.0000 -0.1070 0.0000 0.0000 55. (0.00028) RY ( 3) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 56. (0.00010) RY ( 4) C 2 s( 0.00%)p 1.00( 88.51%)d 0.13( 11.49%) 0.0000 0.0000 0.0000 0.0000 0.0015 0.9408 0.0000 0.0000 0.0000 0.0000 0.0000 0.3390 0.0000 0.0000 0.0000 57. (0.00006) RY ( 5) C 2 s( 0.00%)p 1.00( 1.21%)d81.70( 98.79%) 58. (0.00005) RY ( 6) C 2 s( 98.24%)p 0.00( 0.06%)d 0.02( 1.70%) 59. (0.00002) RY ( 7) C 2 s( 99.41%)p 0.00( 0.02%)d 0.01( 0.57%) 60. (0.00000) RY ( 8) C 2 s( 0.44%)p16.58( 7.37%)d99.99( 92.19%) 61. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 11.54%)d 7.67( 88.46%) 62. (0.00000) RY (10) C 2 s( 1.88%)p 0.12( 0.23%)d52.15( 97.90%) 63. (0.00232) RY ( 1) C 3 s( 0.08%)p99.99( 92.62%)d89.76( 7.30%) 0.0000 -0.0131 0.0215 0.0135 0.0000 0.0000 -0.0288 -0.8435 -0.0169 -0.4622 0.0000 0.0000 -0.2342 0.0851 0.1045 64. (0.00118) RY ( 2) C 3 s( 0.31%)p99.99( 98.58%)d 3.53( 1.11%) 0.0000 0.0005 0.0560 0.0007 0.0000 0.0000 -0.0191 0.4797 0.0348 -0.8684 0.0000 0.0000 0.0453 0.0522 0.0793 65. (0.00019) RY ( 3) C 3 s( 0.00%)p 1.00( 80.23%)d 0.25( 19.77%) 0.0000 0.0000 0.0000 0.0000 0.0130 0.8956 0.0000 0.0000 0.0000 0.0000 0.4338 -0.0972 0.0000 0.0000 0.0000 66. (0.00017) RY ( 4) C 3 s( 0.00%)p 1.00( 9.54%)d 9.48( 90.46%) 0.0000 0.0000 0.0000 0.0000 -0.0012 0.3088 0.0000 0.0000 0.0000 0.0000 -0.4499 0.8380 0.0000 0.0000 0.0000 67. (0.00007) RY ( 5) C 3 s( 96.53%)p 0.00( 0.19%)d 0.03( 3.28%) 68. (0.00006) RY ( 6) C 3 s( 2.00%)p 0.64( 1.28%)d48.38( 96.72%) 69. (0.00002) RY ( 7) C 3 s( 96.42%)p 0.00( 0.04%)d 0.04( 3.53%) 70. (0.00000) RY ( 8) C 3 s( 0.44%)p16.44( 7.18%)d99.99( 92.38%) 71. (0.00000) RY ( 9) C 3 s( 4.28%)p 0.06( 0.25%)d22.33( 95.48%) 72. (0.00000) RY (10) C 3 s( 0.00%)p 1.00( 10.26%)d 8.75( 89.74%) 73. (0.00228) RY ( 1) C 4 s( 0.09%)p99.99( 92.46%)d83.86( 7.45%) 0.0000 0.0107 0.0274 0.0047 0.0000 0.0000 0.0254 0.7914 -0.0142 -0.5455 0.0000 0.0000 -0.2344 -0.0879 -0.1086 74. (0.00105) RY ( 2) C 4 s( 0.20%)p99.99( 97.00%)d13.86( 2.80%) 0.0000 -0.0123 0.0243 0.0357 0.0000 0.0000 0.0125 -0.5573 0.0272 -0.8115 0.0000 0.0000 0.0914 -0.0638 -0.1246 75. (0.00035) RY ( 3) C 4 s( 0.00%)p 1.00( 8.02%)d11.46( 91.98%) 0.0000 0.0000 0.0000 0.0000 0.0171 0.2827 0.0000 0.0000 0.0000 0.0000 0.4655 0.8385 0.0000 0.0000 0.0000 76. (0.00015) RY ( 4) C 4 s( 0.00%)p 1.00( 80.19%)d 0.25( 19.81%) 0.0000 0.0000 0.0000 0.0000 -0.0060 0.8955 0.0000 0.0000 0.0000 0.0000 0.1852 -0.4047 0.0000 0.0000 0.0000 77. (0.00008) RY ( 5) C 4 s( 81.43%)p 0.01( 1.11%)d 0.21( 17.46%) 78. (0.00004) RY ( 6) C 4 s( 25.46%)p 0.06( 1.59%)d 2.87( 72.95%) 79. (0.00001) RY ( 7) C 4 s( 82.46%)p 0.02( 1.37%)d 0.20( 16.18%) 80. (0.00000) RY ( 8) C 4 s( 8.90%)p 0.74( 6.58%)d 9.50( 84.52%) 81. (0.00000) RY ( 9) C 4 s( 1.56%)p 0.01( 0.01%)d63.15( 98.43%) 82. (0.00000) RY (10) C 4 s( 0.00%)p 1.00( 11.84%)d 7.44( 88.16%) 83. (0.00255) RY ( 1) C 5 s( 0.98%)p95.84( 93.72%)d 5.42( 5.30%) 0.0000 -0.0204 0.0957 -0.0146 0.0000 0.0000 0.0000 0.0000 0.0125 0.9680 0.0000 0.0000 0.0000 -0.0994 -0.2076 84. (0.00223) RY ( 2) C 5 s( 0.00%)p 1.00( 93.84%)d 0.07( 6.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0056 0.9687 0.0000 0.0000 0.0000 0.0000 0.2481 0.0000 0.0000 85. (0.00023) RY ( 3) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 86. (0.00017) RY ( 4) C 5 s( 0.00%)p 1.00( 62.83%)d 0.59( 37.17%) 0.0000 0.0000 0.0000 0.0000 0.0139 0.7925 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6097 0.0000 0.0000 0.0000 87. (0.00009) RY ( 5) C 5 s( 79.38%)p 0.04( 3.04%)d 0.22( 17.57%) 88. (0.00006) RY ( 6) C 5 s( 0.00%)p 1.00( 6.20%)d15.12( 93.80%) 89. (0.00005) RY ( 7) C 5 s( 74.21%)p 0.00( 0.21%)d 0.34( 25.58%) 90. (0.00001) RY ( 8) C 5 s( 40.75%)p 0.07( 3.02%)d 1.38( 56.23%) 91. (0.00000) RY ( 9) C 5 s( 4.78%)p 0.00( 0.00%)d19.93( 95.22%) 92. (0.00000) RY (10) C 5 s( 0.00%)p 1.00( 37.17%)d 1.69( 62.83%) 93. (0.00228) RY ( 1) C 6 s( 0.09%)p99.99( 92.46%)d83.86( 7.45%) 0.0000 0.0107 0.0274 0.0047 0.0000 0.0000 -0.0254 -0.7914 -0.0142 -0.5455 0.0000 0.0000 0.2344 -0.0879 -0.1086 94. (0.00105) RY ( 2) C 6 s( 0.20%)p99.99( 97.00%)d13.86( 2.80%) 0.0000 -0.0123 0.0243 0.0357 0.0000 0.0000 -0.0125 0.5573 0.0272 -0.8115 0.0000 0.0000 -0.0914 -0.0638 -0.1246 95. (0.00035) RY ( 3) C 6 s( 0.00%)p 1.00( 8.02%)d11.46( 91.98%) 0.0000 0.0000 0.0000 0.0000 0.0171 0.2827 0.0000 0.0000 0.0000 0.0000 -0.4655 0.8385 0.0000 0.0000 0.0000 96. (0.00015) RY ( 4) C 6 s( 0.00%)p 1.00( 80.19%)d 0.25( 19.81%) 0.0000 0.0000 0.0000 0.0000 -0.0060 0.8955 0.0000 0.0000 0.0000 0.0000 -0.1852 -0.4047 0.0000 0.0000 0.0000 97. (0.00008) RY ( 5) C 6 s( 81.43%)p 0.01( 1.11%)d 0.21( 17.46%) 98. (0.00004) RY ( 6) C 6 s( 25.46%)p 0.06( 1.59%)d 2.87( 72.95%) 99. (0.00001) RY ( 7) C 6 s( 82.46%)p 0.02( 1.37%)d 0.20( 16.18%) 100. (0.00000) RY ( 8) C 6 s( 8.90%)p 0.74( 6.58%)d 9.50( 84.52%) 101. (0.00000) RY ( 9) C 6 s( 1.56%)p 0.01( 0.01%)d63.15( 98.43%) 102. (0.00000) RY (10) C 6 s( 0.00%)p 1.00( 11.84%)d 7.44( 88.16%) 103. (0.00056) RY ( 1) H 7 s(100.00%) -0.0008 1.0000 104. (0.00148) RY ( 1) C 8 s( 0.00%)p 1.00( 92.48%)d 0.08( 7.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0127 0.9616 0.0000 0.0000 0.0000 0.0000 -0.2742 0.0000 0.0000 105. (0.00011) RY ( 2) C 8 s( 30.23%)p 2.27( 68.74%)d 0.03( 1.02%) 0.0000 0.0010 0.5446 0.0760 0.0000 0.0000 0.0000 0.0000 -0.0395 0.8282 0.0000 0.0000 0.0000 0.0886 -0.0485 106. (0.00006) RY ( 3) C 8 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.50%) 107. (0.00002) RY ( 4) C 8 s( 55.63%)p 0.13( 7.28%)d 0.67( 37.09%) 108. (0.00001) RY ( 5) C 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 109. (0.00001) RY ( 6) C 8 s( 59.86%)p 0.38( 23.02%)d 0.29( 17.12%) 110. (0.00000) RY ( 7) C 8 s( 43.91%)p 0.01( 0.28%)d 1.27( 55.81%) 111. (0.00000) RY ( 8) C 8 s( 0.00%)p 1.00( 7.60%)d12.15( 92.40%) 112. (0.00000) RY ( 9) C 8 s( 0.00%)p 1.00( 1.63%)d60.38( 98.37%) 113. (0.00000) RY (10) C 8 s( 10.51%)p 0.07( 0.78%)d 8.44( 88.72%) 114. (0.00037) RY ( 1) H 9 s(100.00%) 0.0020 1.0000 115. (0.00037) RY ( 1) H 10 s(100.00%) 0.0020 1.0000 116. (0.00056) RY ( 1) H 11 s(100.00%) -0.0008 1.0000 117. (0.00042) RY ( 1) H 12 s(100.00%) -0.0021 1.0000 118. (0.00041) RY ( 1) H 13 s(100.00%) -0.0001 1.0000 119. (0.00042) RY ( 1) H 14 s(100.00%) -0.0021 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. BD ( 1) C 1- C 2 120.2 270.0 122.0 270.0 1.8 61.6 90.0 1.8 9. BD ( 1) C 1- C 6 0.3 90.0 1.8 90.0 1.5 178.7 90.0 1.5 10. BD ( 2) C 1- C 6 0.3 90.0 89.5 180.3 89.5 90.9 180.2 89.1 12. BD ( 1) C 2- C 3 59.8 270.0 61.6 270.0 1.8 122.0 90.0 1.8 14. BD ( 1) C 3- C 4 0.3 270.0 1.8 270.0 1.5 178.7 270.0 1.5 15. BD ( 2) C 3- C 4 0.3 270.0 89.5 179.7 89.5 90.9 179.8 89.1 17. BD ( 1) C 4- C 5 58.6 90.0 -- -- -- 119.7 270.0 1.7 19. BD ( 1) C 5- C 6 121.4 90.0 119.7 90.0 1.7 -- -- -- 21. BD ( 2) C 5- C 8 0.0 0.0 89.9 180.0 89.9 91.4 180.0 88.6 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 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 8. BD ( 1) C 1- C 2 27. BD*( 1) C 1- C 6 0.82 1.18 0.039 8. BD ( 1) C 1- C 2 29. BD*( 1) C 1- H 14 0.47 1.05 0.028 8. BD ( 1) C 1- C 2 30. BD*( 1) C 2- C 3 0.73 1.15 0.037 8. BD ( 1) C 1- C 2 31. BD*( 1) C 2- H 13 0.50 1.06 0.029 8. BD ( 1) C 1- C 2 34. BD*( 1) C 3- H 12 0.95 1.05 0.040 8. BD ( 1) C 1- C 2 40. BD*( 1) C 6- H 7 1.01 1.05 0.041 8. BD ( 1) C 1- C 2 63. RY ( 1) C 3 0.46 1.84 0.037 8. BD ( 1) C 1- C 2 64. RY ( 2) C 3 0.44 1.30 0.030 8. BD ( 1) C 1- C 2 93. RY ( 1) C 6 0.42 1.85 0.035 8. BD ( 1) C 1- C 2 94. RY ( 2) C 6 0.54 1.36 0.034 9. BD ( 1) C 1- C 6 26. BD*( 1) C 1- C 2 0.83 1.16 0.039 9. BD ( 1) C 1- C 6 29. BD*( 1) C 1- H 14 0.53 1.06 0.030 9. BD ( 1) C 1- C 6 31. BD*( 1) C 2- H 13 0.90 1.07 0.039 9. BD ( 1) C 1- C 6 37. BD*( 1) C 5- C 6 0.82 1.13 0.038 9. BD ( 1) C 1- C 6 38. BD*( 1) C 5- C 8 1.07 1.15 0.044 9. BD ( 1) C 1- C 6 40. BD*( 1) C 6- H 7 0.59 1.06 0.032 9. BD ( 1) C 1- C 6 53. RY ( 1) C 2 0.46 1.85 0.037 9. BD ( 1) C 1- C 6 54. RY ( 2) C 2 0.42 1.30 0.029 9. BD ( 1) C 1- C 6 83. RY ( 1) C 5 0.65 1.86 0.044 9. BD ( 1) C 1- C 6 84. RY ( 2) C 5 0.55 1.80 0.040 10. BD ( 2) C 1- C 6 25. LV ( 1) C 2 39.70 0.16 0.101 10. BD ( 2) C 1- C 6 28. BD*( 2) C 1- C 6 0.40 0.29 0.014 10. BD ( 2) C 1- C 6 39. BD*( 2) C 5- C 8 3.31 0.29 0.039 10. BD ( 2) C 1- C 6 45. RY ( 3) C 1 0.33 1.08 0.024 10. BD ( 2) C 1- C 6 55. RY ( 3) C 2 0.27 2.19 0.031 10. BD ( 2) C 1- C 6 56. RY ( 4) C 2 0.88 0.97 0.037 10. BD ( 2) C 1- C 6 86. RY ( 4) C 5 0.31 1.39 0.026 11. BD ( 1) C 1- H 14 27. BD*( 1) C 1- C 6 0.26 1.09 0.021 11. BD ( 1) C 1- H 14 30. BD*( 1) C 2- C 3 1.49 1.06 0.050 11. BD ( 1) C 1- H 14 37. BD*( 1) C 5- C 6 1.74 1.03 0.053 11. BD ( 1) C 1- H 14 53. RY ( 1) C 2 0.45 1.75 0.036 11. BD ( 1) C 1- H 14 93. RY ( 1) C 6 0.45 1.76 0.035 12. BD ( 1) C 2- C 3 26. BD*( 1) C 1- C 2 0.73 1.15 0.037 12. BD ( 1) C 2- C 3 29. BD*( 1) C 1- H 14 0.95 1.05 0.040 12. BD ( 1) C 2- C 3 31. BD*( 1) C 2- H 13 0.50 1.06 0.029 12. BD ( 1) C 2- C 3 32. BD*( 1) C 3- C 4 0.82 1.18 0.039 12. BD ( 1) C 2- C 3 34. BD*( 1) C 3- H 12 0.47 1.05 0.028 12. BD ( 1) C 2- C 3 36. BD*( 1) C 4- H 11 1.01 1.05 0.041 12. BD ( 1) C 2- C 3 43. RY ( 1) C 1 0.46 1.84 0.037 12. BD ( 1) C 2- C 3 44. RY ( 2) C 1 0.44 1.30 0.030 12. BD ( 1) C 2- C 3 73. RY ( 1) C 4 0.42 1.85 0.035 12. BD ( 1) C 2- C 3 74. RY ( 2) C 4 0.54 1.36 0.034 13. BD ( 1) C 2- H 13 27. BD*( 1) C 1- C 6 1.47 1.09 0.051 13. BD ( 1) C 2- H 13 32. BD*( 1) C 3- C 4 1.47 1.09 0.051 13. BD ( 1) C 2- H 13 43. RY ( 1) C 1 0.45 1.75 0.035 13. BD ( 1) C 2- H 13 63. RY ( 1) C 3 0.45 1.75 0.035 14. BD ( 1) C 3- C 4 30. BD*( 1) C 2- C 3 0.83 1.16 0.039 14. BD ( 1) C 3- C 4 31. BD*( 1) C 2- H 13 0.90 1.07 0.039 14. BD ( 1) C 3- C 4 34. BD*( 1) C 3- H 12 0.53 1.06 0.030 14. BD ( 1) C 3- C 4 35. BD*( 1) C 4- C 5 0.82 1.13 0.038 14. BD ( 1) C 3- C 4 36. BD*( 1) C 4- H 11 0.59 1.06 0.032 14. BD ( 1) C 3- C 4 38. BD*( 1) C 5- C 8 1.07 1.15 0.044 14. BD ( 1) C 3- C 4 53. RY ( 1) C 2 0.46 1.85 0.037 14. BD ( 1) C 3- C 4 54. RY ( 2) C 2 0.42 1.30 0.029 14. BD ( 1) C 3- C 4 83. RY ( 1) C 5 0.65 1.86 0.044 14. BD ( 1) C 3- C 4 84. RY ( 2) C 5 0.55 1.80 0.040 15. BD ( 2) C 3- C 4 25. LV ( 1) C 2 39.70 0.16 0.101 15. BD ( 2) C 3- C 4 33. BD*( 2) C 3- C 4 0.40 0.29 0.014 15. BD ( 2) C 3- C 4 39. BD*( 2) C 5- C 8 3.31 0.29 0.039 15. BD ( 2) C 3- C 4 55. RY ( 3) C 2 0.27 2.19 0.031 15. BD ( 2) C 3- C 4 56. RY ( 4) C 2 0.88 0.97 0.037 15. BD ( 2) C 3- C 4 65. RY ( 3) C 3 0.33 1.08 0.024 15. BD ( 2) C 3- C 4 86. RY ( 4) C 5 0.31 1.39 0.026 16. BD ( 1) C 3- H 12 26. BD*( 1) C 1- C 2 1.49 1.06 0.050 16. BD ( 1) C 3- H 12 32. BD*( 1) C 3- C 4 0.26 1.09 0.021 16. BD ( 1) C 3- H 12 35. BD*( 1) C 4- C 5 1.74 1.03 0.053 16. BD ( 1) C 3- H 12 53. RY ( 1) C 2 0.45 1.75 0.036 16. BD ( 1) C 3- H 12 73. RY ( 1) C 4 0.45 1.76 0.035 17. BD ( 1) C 4- C 5 32. BD*( 1) C 3- C 4 0.78 1.17 0.038 17. BD ( 1) C 4- C 5 34. BD*( 1) C 3- H 12 0.95 1.04 0.040 17. BD ( 1) C 4- C 5 36. BD*( 1) C 4- H 11 0.40 1.04 0.026 17. BD ( 1) C 4- C 5 37. BD*( 1) C 5- C 6 0.85 1.11 0.039 17. BD ( 1) C 4- C 5 38. BD*( 1) C 5- C 8 0.90 1.14 0.040 17. BD ( 1) C 4- C 5 40. BD*( 1) C 6- H 7 0.87 1.04 0.038 17. BD ( 1) C 4- C 5 42. BD*( 1) C 8- H 10 0.57 1.05 0.031 17. BD ( 1) C 4- C 5 63. RY ( 1) C 3 0.52 1.83 0.039 17. BD ( 1) C 4- C 5 64. RY ( 2) C 3 0.46 1.29 0.031 17. BD ( 1) C 4- C 5 93. RY ( 1) C 6 0.36 1.84 0.032 17. BD ( 1) C 4- C 5 104. RY ( 1) C 8 0.50 1.71 0.037 18. BD ( 1) C 4- H 11 30. BD*( 1) C 2- C 3 1.61 1.06 0.052 18. BD ( 1) C 4- H 11 32. BD*( 1) C 3- C 4 0.29 1.08 0.023 18. BD ( 1) C 4- H 11 37. BD*( 1) C 5- C 6 1.65 1.03 0.052 18. BD ( 1) C 4- H 11 63. RY ( 1) C 3 0.47 1.75 0.036 18. BD ( 1) C 4- H 11 83. RY ( 1) C 5 0.54 1.75 0.039 19. BD ( 1) C 5- C 6 27. BD*( 1) C 1- C 6 0.78 1.17 0.038 19. BD ( 1) C 5- C 6 29. BD*( 1) C 1- H 14 0.95 1.04 0.040 19. BD ( 1) C 5- C 6 35. BD*( 1) C 4- C 5 0.85 1.11 0.039 19. BD ( 1) C 5- C 6 36. BD*( 1) C 4- H 11 0.87 1.04 0.038 19. BD ( 1) C 5- C 6 38. BD*( 1) C 5- C 8 0.90 1.14 0.040 19. BD ( 1) C 5- C 6 40. BD*( 1) C 6- H 7 0.40 1.04 0.026 19. BD ( 1) C 5- C 6 41. BD*( 1) C 8- H 9 0.57 1.05 0.031 19. BD ( 1) C 5- C 6 43. RY ( 1) C 1 0.52 1.83 0.039 19. BD ( 1) C 5- C 6 44. RY ( 2) C 1 0.46 1.29 0.031 19. BD ( 1) C 5- C 6 73. RY ( 1) C 4 0.36 1.84 0.032 19. BD ( 1) C 5- C 6 104. RY ( 1) C 8 0.50 1.71 0.037 20. BD ( 1) C 5- C 8 27. BD*( 1) C 1- C 6 0.73 1.18 0.037 20. BD ( 1) C 5- C 8 32. BD*( 1) C 3- C 4 0.73 1.18 0.037 20. BD ( 1) C 5- C 8 35. BD*( 1) C 4- C 5 0.97 1.13 0.042 20. BD ( 1) C 5- C 8 37. BD*( 1) C 5- C 6 0.97 1.13 0.042 20. BD ( 1) C 5- C 8 73. RY ( 1) C 4 0.54 1.85 0.040 20. BD ( 1) C 5- C 8 93. RY ( 1) C 6 0.54 1.85 0.040 21. BD ( 2) C 5- C 8 28. BD*( 2) C 1- C 6 21.25 0.26 0.093 21. BD ( 2) C 5- C 8 33. BD*( 2) C 3- C 4 21.25 0.26 0.093 21. BD ( 2) C 5- C 8 39. BD*( 2) C 5- C 8 5.76 0.26 0.049 21. BD ( 2) C 5- C 8 75. RY ( 3) C 4 0.66 2.05 0.047 21. BD ( 2) C 5- C 8 76. RY ( 4) C 4 0.43 1.05 0.027 21. BD ( 2) C 5- C 8 86. RY ( 4) C 5 0.66 1.35 0.038 21. BD ( 2) C 5- C 8 95. RY ( 3) C 6 0.66 2.05 0.047 21. BD ( 2) C 5- C 8 96. RY ( 4) C 6 0.43 1.05 0.027 22. BD ( 1) C 6- H 7 26. BD*( 1) C 1- C 2 1.61 1.06 0.052 22. BD ( 1) C 6- H 7 27. BD*( 1) C 1- C 6 0.29 1.08 0.023 22. BD ( 1) C 6- H 7 35. BD*( 1) C 4- C 5 1.65 1.03 0.052 22. BD ( 1) C 6- H 7 43. RY ( 1) C 1 0.47 1.75 0.036 22. BD ( 1) C 6- H 7 83. RY ( 1) C 5 0.54 1.75 0.039 23. BD ( 1) C 8- H 9 37. BD*( 1) C 5- C 6 2.04 1.03 0.058 23. BD ( 1) C 8- H 9 84. RY ( 2) C 5 0.69 1.70 0.043 24. BD ( 1) C 8- H 10 35. BD*( 1) C 4- C 5 2.04 1.03 0.058 24. BD ( 1) C 8- H 10 84. RY ( 2) C 5 0.69 1.70 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H7) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.18972 2. CR ( 1) C 2 1.00000 -10.18719 3. CR ( 1) C 3 1.00000 -10.18972 4. CR ( 1) C 4 1.00000 -10.18672 5. CR ( 1) C 5 1.00000 -10.19901 6. CR ( 1) C 6 1.00000 -10.18672 7. CR ( 1) C 8 1.00000 -10.18046 8. BD ( 1) C 1- C 2 0.99068 -0.57455 40(v),34(v),27(g),30(g) 94(v),31(g),29(g),63(v) 64(v),93(v) 9. BD ( 1) C 1- C 6 0.99110 -0.58203 38(v),31(v),26(g),37(g) 83(v),40(g),84(v),29(g) 53(v),54(v) 10. BD ( 2) C 1- C 6 0.83193 -0.23707 25(v),39(v),56(v),28(g) 45(g),86(v),55(v) 11. BD ( 1) C 1- H 14 0.99144 -0.48119 37(v),30(v),53(v),93(v) 27(g) 12. BD ( 1) C 2- C 3 0.99068 -0.57455 36(v),29(v),32(g),26(g) 74(v),31(g),34(g),43(v) 44(v),73(v) 13. BD ( 1) C 2- H 13 0.99216 -0.47968 27(v),32(v),43(v),63(v) 14. BD ( 1) C 3- C 4 0.99110 -0.58203 38(v),31(v),30(g),35(g) 83(v),36(g),84(v),34(g) 53(v),54(v) 15. BD ( 2) C 3- C 4 0.83193 -0.23707 25(v),39(v),56(v),33(g) 65(g),86(v),55(v) 16. BD ( 1) C 3- H 12 0.99144 -0.48119 35(v),26(v),53(v),73(v) 32(g) 17. BD ( 1) C 4- C 5 0.98775 -0.56475 34(v),38(g),40(v),37(g) 32(g),42(v),63(v),104(v) 64(v),36(g),93(v) 18. BD ( 1) C 4- H 11 0.99170 -0.47744 37(v),30(v),83(v),63(v) 32(g) 19. BD ( 1) C 5- C 6 0.98775 -0.56475 29(v),38(g),36(v),35(g) 27(g),41(v),43(v),104(v) 44(v),40(g),73(v) 20. BD ( 1) C 5- C 8 0.99289 -0.57625 35(g),37(g),27(v),32(v) 73(v),93(v) 21. BD ( 2) C 5- C 8 0.71787 -0.20449 28(v),33(v),39(g),75(v) 95(v),86(g),76(v),96(v) 22. BD ( 1) C 6- H 7 0.99170 -0.47744 35(v),26(v),83(v),43(v) 27(g) 23. BD ( 1) C 8- H 9 0.99519 -0.47862 37(v),84(v) 24. BD ( 1) C 8- H 10 0.99519 -0.47862 35(v),84(v) ------ non-Lewis ---------------------------------- 25. LV ( 1) C 2 0.38933 -0.07591 26. BD*( 1) C 1- C 2 0.00734 0.58005 27. BD*( 1) C 1- C 6 0.00627 0.60607 28. BD*( 2) C 1- C 6 0.10963 0.05114 29. BD*( 1) C 1- H 14 0.00610 0.48024 30. BD*( 1) C 2- C 3 0.00734 0.58005 31. BD*( 1) C 2- H 13 0.00581 0.48430 32. BD*( 1) C 3- C 4 0.00627 0.60607 33. BD*( 2) C 3- C 4 0.10963 0.05114 34. BD*( 1) C 3- H 12 0.00610 0.48024 35. BD*( 1) C 4- C 5 0.01188 0.54987 36. BD*( 1) C 4- H 11 0.00616 0.47949 37. BD*( 1) C 5- C 6 0.01188 0.54987 38. BD*( 1) C 5- C 8 0.00608 0.57181 39. BD*( 2) C 5- C 8 0.00714 0.05479 40. BD*( 1) C 6- H 7 0.00616 0.47949 41. BD*( 1) C 8- H 9 0.00220 0.48491 42. BD*( 1) C 8- H 10 0.00220 0.48491 43. RY ( 1) C 1 0.00232 1.26941 44. RY ( 2) C 1 0.00118 0.72165 45. RY ( 3) C 1 0.00019 0.83818 46. RY ( 4) C 1 0.00017 1.82015 47. RY ( 5) C 1 0.00007 1.04637 48. RY ( 6) C 1 0.00006 2.32619 49. RY ( 7) C 1 0.00002 4.19514 50. RY ( 8) C 1 0.00000 2.14980 51. RY ( 9) C 1 0.00000 2.35420 52. RY (10) C 1 0.00000 1.70848 53. RY ( 1) C 2 0.00225 1.27193 54. RY ( 2) C 2 0.00109 0.71784 55. RY ( 3) C 2 0.00028 1.95431 56. RY ( 4) C 2 0.00010 0.73507 57. RY ( 5) C 2 0.00006 2.35340 58. RY ( 6) C 2 0.00005 0.99645 59. RY ( 7) C 2 0.00002 4.24571 60. RY ( 8) C 2 0.00000 2.16577 61. RY ( 9) C 2 0.00000 1.70757 62. RY (10) C 2 0.00000 2.33033 63. RY ( 1) C 3 0.00232 1.26941 64. RY ( 2) C 3 0.00118 0.72165 65. RY ( 3) C 3 0.00019 0.83818 66. RY ( 4) C 3 0.00017 1.82015 67. RY ( 5) C 3 0.00007 1.04637 68. RY ( 6) C 3 0.00006 2.32619 69. RY ( 7) C 3 0.00002 4.19514 70. RY ( 8) C 3 0.00000 2.14980 71. RY ( 9) C 3 0.00000 2.35420 72. RY (10) C 3 0.00000 1.70848 73. RY ( 1) C 4 0.00228 1.27798 74. RY ( 2) C 4 0.00105 0.78703 75. RY ( 3) C 4 0.00035 1.85016 76. RY ( 4) C 4 0.00015 0.84425 77. RY ( 5) C 4 0.00008 1.26565 78. RY ( 6) C 4 0.00004 2.38277 79. RY ( 7) C 4 0.00001 3.76119 80. RY ( 8) C 4 0.00000 2.39480 81. RY ( 9) C 4 0.00000 2.34236 82. RY (10) C 4 0.00000 1.70742 83. RY ( 1) C 5 0.00255 1.27738 84. RY ( 2) C 5 0.00223 1.22071 85. RY ( 3) C 5 0.00023 1.91403 86. RY ( 4) C 5 0.00017 1.14816 87. RY ( 5) C 5 0.00009 1.65263 88. RY ( 6) C 5 0.00006 2.35078 89. RY ( 7) C 5 0.00005 2.77216 90. RY ( 8) C 5 0.00001 3.12608 91. RY ( 9) C 5 0.00000 2.34871 92. RY (10) C 5 0.00000 1.46910 93. RY ( 1) C 6 0.00228 1.27798 94. RY ( 2) C 6 0.00105 0.78703 95. RY ( 3) C 6 0.00035 1.85016 96. RY ( 4) C 6 0.00015 0.84425 97. RY ( 5) C 6 0.00008 1.26565 98. RY ( 6) C 6 0.00004 2.38277 99. RY ( 7) C 6 0.00001 3.76119 100. RY ( 8) C 6 0.00000 2.39480 101. RY ( 9) C 6 0.00000 2.34236 102. RY (10) C 6 0.00000 1.70742 103. RY ( 1) H 7 0.00056 0.58845 104. RY ( 1) C 8 0.00148 1.15006 105. RY ( 2) C 8 0.00011 0.71604 106. RY ( 3) C 8 0.00006 0.61818 107. RY ( 4) C 8 0.00002 2.25306 108. RY ( 5) C 8 0.00001 1.71014 109. RY ( 6) C 8 0.00001 1.90314 110. RY ( 7) C 8 0.00000 3.01365 111. RY ( 8) C 8 0.00000 2.12764 112. RY ( 9) C 8 0.00000 1.91102 113. RY (10) C 8 0.00000 2.18417 114. RY ( 1) H 9 0.00037 0.62338 115. RY ( 1) H 10 0.00037 0.62338 116. RY ( 1) H 11 0.00056 0.58845 117. RY ( 1) H 12 0.00042 0.57793 118. RY ( 1) H 13 0.00041 0.57707 119. RY ( 1) H 14 0.00042 0.57793 ------------------------------- Total Lewis 23.26247 ( 96.9270%) Valence non-Lewis 0.70753 ( 2.9480%) Rydberg non-Lewis 0.03000 ( 0.1250%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.50000 $CHOOSE ALPHA LONE 2 1 END BOND S 1 2 D 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 D 5 8 S 6 7 S 8 9 S 8 10 END END BETA BOND S 1 2 D 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 D 5 8 S 6 7 S 8 9 S 8 10 END END $END NATURAL RESONANCE THEORY ANALYSIS, beta spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2227436 words of 99945162 available 114 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 114 bonding pattern(s); 10 were retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Delocalization list threshold set to 0.50 kcal/mol for reference 2 Delocalization list threshold set to 0.50 kcal/mol for reference 3 Delocalization list threshold set to 0.50 kcal/mol for reference 4 Delocalization list threshold set to 0.50 kcal/mol for reference 5 Delocalization list threshold set to 1.79 kcal/mol for reference 6 Delocalization list threshold set to 1.79 kcal/mol for reference 7 Delocalization list threshold set to 0.93 kcal/mol for reference 8 Delocalization list threshold set to 1.92 kcal/mol for reference 9 Delocalization list threshold set to 1.92 kcal/mol for reference 10 Reference 1: rho*=0.73753, f(w)=0.89128 converged after 21 iterations Reference 2: rho*=0.77968, f(w)=0.96505 converged after 50 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 3: rho*=0.77968, f(w)=0.96505 converged after 50 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 4: rho*=0.73943, f(w)=0.98187 converged after 68 iterations Reference 5: rho*=0.73943, f(w)=0.98187 converged after 68 iterations Reference 6: rho*=0.98618, f(w)=0.92442 converged after 16 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 7: rho*=0.98618, f(w)=0.92442 converged after 16 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 8: rho*=0.89634, f(w)=0.91409 converged after 26 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 9: rho*=0.93849, f(w)=0.93503 converged after 25 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 10: rho*=0.93849, f(w)=0.93503 converged after 25 iterations Warning: reference structure has lower weight than 4 of the secondaries Multi-ref(10): D(W)=0.02315, F(W)=0.04269 converged after 204 iterations 2 reference structures have low weight (<35.0% of 8.9%); discarded Multi-ref( 8): D(W)=0.02315, F(W)=0.04269 converged after 207 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.27495 0.73753 0.05133 0.89128 0.89198 0.89198 2 0.08636 0.77968 0.05385 0.96505 0.96711 0.96711 3 0.08636 0.77968 0.05385 0.96505 0.96711 0.96711 4 0.27616 0.73943 0.04419 0.98187 0.98901 0.98901 5 0.27616 0.73943 0.04419 0.98187 0.98901 0.98901 6 0.00000 0.98618 0.06663 0.92442 0.92502 0.92502 7 0.00000 0.98618 0.06663 0.92442 0.92502 0.92502 8 0.00000 0.89634 0.06190 0.91409 0.91470 0.91470 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 1 0 0 0 2 0 0 0 0 0 0 0 1 2. C 1 0 2 0 0 0 0 0 0 0 0 0 1 0 3. C 0 2 0 1 0 0 0 0 0 0 0 1 0 0 4. C 0 0 1 0 2 0 0 0 0 0 1 0 0 0 5. C 0 0 0 2 0 1 0 1 0 0 0 0 0 0 6. C 2 0 0 0 1 0 1 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 8. C 0 0 0 0 1 0 0 0 1 1 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 11. H 0 0 0 1 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 13. H 0 1 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* 13.71 2* 13.71 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 3* 12.20 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8 4* 12.20 ( C 4- C 5), C 5- C 8 5* 9.40 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8 6* 6.19 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 7* 3.79 ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 1 8* 3.79 ( C 2- C 3), C 3 9 2.87 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 1 10 2.87 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3 11 2.41 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 4 12 2.41 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 6 13 1.31 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 4- C 5), C 5- C 8, C 3 14 1.31 ( C 1- C 6), ( C 4- C 5), C 5- C 8, C 1 15 0.47 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 4- C 5), C 5- C 8, C 6 16 0.47 ( C 1- C 6), ( C 4- C 5), C 5- C 8, C 4 17 0.36 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 18 0.12 ( C 1- C 6), ( C 4- C 5), C 5- C 6, C 8 19 0.12 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 8 20 0.11 ( C 5- C 6), C 5- C 8, ( C 8- H 9), C 6 21 0.11 ( C 4- C 5), C 5- C 8, ( C 8- H 10), C 4 22 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 8, ( C 8- H 9), C 6 23 0.11 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 8, ( C 8- H 10), C 4 24 0.10 C 1- C 6, ( C 1- H 14), ( C 5- C 6), C 5 25 0.10 C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5 26 0.10 C 1- C 2, ( C 1- H 14), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 27 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 12), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5 28 0.10 C 1- C 2, ( C 1- H 14), ( C 2- C 3), C 3 29 0.10 ( C 1- C 2), C 2- C 3, ( C 3- H 12), C 1 30 0.10 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 14), ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, C 3 31 0.10 ( C 1- C 6), C 3- C 4, ( C 3- H 12), ( C 4- C 5), C 5- C 6, C 1 32 0.10 ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 2 33 0.10 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 34 0.10 C 1- C 2, ( C 1- C 6), ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 11), C 5- C 6, C 2 35 0.10 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 2 36-294 8.64 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0451 0.6812 0.0000 0.0000 0.0000 0.7595 0.0000 0.0000 0.0000 c --- 0.5924 0.0000 0.0000 0.0000 0.6811 0.0000 0.0000 0.0000 i --- 0.0888 0.0000 0.0000 0.0000 0.0784 0.0000 0.0000 0.0000 2. C t 0.6812 0.0087 0.6812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5924 --- 0.5924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0888 --- 0.0888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.6812 0.0451 0.7595 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5924 --- 0.6811 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0888 --- 0.0784 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.7595 0.0227 0.6212 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6811 --- 0.5411 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0784 --- 0.0801 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.6212 0.0389 0.6212 0.0000 0.7098 0.0000 c 0.0000 0.0000 0.0000 0.5411 --- 0.5411 0.0000 0.5348 0.0000 i 0.0000 0.0000 0.0000 0.0801 --- 0.0801 0.0000 0.1750 0.0000 6. C t 0.7595 0.0000 0.0000 0.0000 0.6212 0.0227 0.4931 0.0000 0.0000 c 0.6811 0.0000 0.0000 0.0000 0.5411 --- 0.3804 0.0000 0.0000 i 0.0784 0.0000 0.0000 0.0000 0.0801 --- 0.1126 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.4931 0.0034 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.3804 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1126 --- 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.7098 0.0000 0.0000 0.0044 0.4968 c 0.0000 0.0000 0.0000 0.0000 0.5348 0.0000 0.0000 --- 0.4048 i 0.0000 0.0000 0.0000 0.0000 0.1750 0.0000 0.0000 --- 0.0920 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4968 0.0014 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4048 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0920 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4968 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4048 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0920 0.0000 11. H t 0.0000 0.0000 0.0000 0.4931 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.3804 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1126 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.4930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.3728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.4933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.3797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.4930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1201 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 0.0000 0.4930 c 0.0000 0.0000 0.0000 0.0000 0.3728 i 0.0000 0.0000 0.0000 0.0000 0.1201 2. C t 0.0000 0.0000 0.0000 0.4933 0.0000 c 0.0000 0.0000 0.0000 0.3797 0.0000 i 0.0000 0.0000 0.0000 0.1136 0.0000 3. C t 0.0000 0.0000 0.4930 0.0000 0.0000 c 0.0000 0.0000 0.3728 0.0000 0.0000 i 0.0000 0.0000 0.1201 0.0000 0.0000 4. C t 0.0000 0.4931 0.0000 0.0000 0.0000 c 0.0000 0.3804 0.0000 0.0000 0.0000 i 0.0000 0.1126 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. C t 0.4968 0.0000 0.0000 0.0000 0.0000 c 0.4048 0.0000 0.0000 0.0000 0.0000 i 0.0920 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 0.0014 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 0.0034 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 0.0034 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 0.0033 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 0.0034 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 1.9337 1.6464 0.2874 2. C 1.8557 1.5645 0.2912 3. C 1.9337 1.6464 0.2874 4. C 1.8738 1.6027 0.2711 5. C 1.9522 1.6171 0.3352 6. C 1.8738 1.6027 0.2711 7. H 0.4931 0.3804 0.1126 8. C 1.7035 1.3444 0.3590 9. H 0.4968 0.4048 0.0920 10. H 0.4968 0.4048 0.0920 11. H 0.4931 0.3804 0.1126 12. H 0.4930 0.3728 0.1201 13. H 0.4933 0.3797 0.1136 14. H 0.4930 0.3728 0.1201 Natural Bond Order (total): Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0681 1.3652 0.0000 0.0000 0.0000 1.5163 0.0000 0.0000 0.0000 2. C 1.3652 0.1396 1.3652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C 0.0000 1.3652 0.0681 1.5163 0.0000 0.0000 0.0000 0.0000 0.0000 4. C 0.0000 0.0000 1.5163 0.1276 1.2412 0.0000 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 1.2412 0.0494 1.2412 0.0000 1.4192 0.0000 6. C 1.5163 0.0000 0.0000 0.0000 1.2412 0.1276 0.9862 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.9862 0.0067 0.0000 0.0000 8. C 0.0000 0.0000 0.0000 0.0000 1.4192 0.0000 0.0000 0.2976 0.9937 9. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9937 0.0028 10. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9937 0.0000 11. H 0.0000 0.0000 0.0000 0.9862 0.0000 0.0000 0.0000 0.0000 0.0000 12. H 0.0000 0.0000 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H 0.0000 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 ---- ------ ------ ------ ------ ------ 1. C 0.0000 0.0000 0.0000 0.0000 0.9859 2. C 0.0000 0.0000 0.0000 0.9869 0.0000 3. C 0.0000 0.0000 0.9859 0.0000 0.0000 4. C 0.0000 0.9862 0.0000 0.0000 0.0000 5. C 0.0000 0.0000 0.0000 0.0000 0.0000 6. C 0.0000 0.0000 0.0000 0.0000 0.0000 7. H 0.0000 0.0000 0.0000 0.0000 0.0000 8. C 0.9937 0.0000 0.0000 0.0000 0.0000 9. H 0.0000 0.0000 0.0000 0.0000 0.0000 10. H 0.0028 0.0000 0.0000 0.0000 0.0000 11. H 0.0000 0.0067 0.0000 0.0000 0.0000 12. H 0.0000 0.0000 0.0068 0.0000 0.0000 13. H 0.0000 0.0000 0.0000 0.0063 0.0000 14. H 0.0000 0.0000 0.0000 0.0000 0.0068 Natural Atomic Valencies (total): Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.8674 3.3021 0.5653 2. C 3.7173 3.1327 0.5846 3. C 3.8674 3.3021 0.5653 4. C 3.7438 3.2052 0.5386 5. C 3.9016 3.2646 0.6370 6. C 3.7438 3.2052 0.5386 7. H 0.9862 0.7542 0.2320 8. C 3.4067 2.6667 0.7400 9. H 0.9937 0.7889 0.2048 10. H 0.9937 0.7889 0.2048 11. H 0.9862 0.7542 0.2320 12. H 0.9859 0.7487 0.2372 13. H 0.9869 0.7521 0.2348 14. H 0.9859 0.7487 0.2372 $NRTSTRB STR ! Wgt = 13.71% BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 13 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 13.71% BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 12.20% BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 D 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 12.20% BOND S 1 2 D 1 6 S 1 14 D 2 3 S 2 13 S 3 4 S 3 12 S 4 5 S 4 11 S 5 6 D 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 9.40% BOND S 1 2 D 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 D 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 6.19% LONE 5 1 END BOND S 1 2 D 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 3.79% LONE 1 1 END BOND S 1 2 S 1 6 S 1 14 S 2 3 S 2 13 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END END STR ! Wgt = 3.79% LONE 3 1 END BOND S 1 2 D 1 6 S 1 14 S 2 3 S 2 13 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 S 8 9 S 8 10 END END $END Maximum scratch memory used by NBO was 2523355 words (19.25 MB) Maximum scratch memory used by G09NBO was 108667 words (0.83 MB) Read Unf file /scratch/webmo-13362/286693/Gau-9991.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C7H7 benzyl radical NAtoms= 14 NBasis= 119 NBsUse= 119 ICharg= 0 Multip= 2 NE= 49 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= -270.915143324 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\UB3LYP\6-31G(d)\C7H7(2)\BESSELMAN\01-Sep-2018\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C7H7 benzyl radical\\0,2\C\C,1,1.402643242\C,2,1.402643242,1,119.5472 026\C,3,1.385880363,2,120.4780101,1,0.,0\C,4,1.427073764,3,121.1522375 ,2,0.,0\C,1,1.385880363,2,120.4780101,3,0.,0\H,6,1.087390297,1,120.143 4833,2,180.,0\C,5,1.406296,6,121.4038489,1,180.,0\H,8,1.085182594,5,12 1.2101302,6,180.,0\H,8,1.085182594,5,121.2101302,6,0.,0\H,4,1.08739029 7,5,118.7042792,6,180.,0\H,3,1.087071043,4,119.6979774,5,180.,0\H,2,1. 086304,1,120.2263987,6,180.,0\H,1,1.087071043,2,119.8240126,3,180.,0\\ Version=EM64L-G09RevD.01\State=2-B1\HF=-270.9151433\S2=0.783719\S2-1=0 .\S2A=0.750771\RMSD=1.850e-09\Dipole=-0.0454178,0.,0.0264618\Quadrupol e=1.9444835,-4.0192412,2.0747577,0.,0.1149084,0.\PG=C02V [C2(H1C1C1C1) ,SGV(C4H6)]\\@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 16.8 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 1 07:13:51 2018.