Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610386/Gau-3948.inp" -scrdir="/scratch/webmo-5066/610386/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3949. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---- C6H8 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 4 A7 3 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 3 A10 4 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.50495 B2 1.34144 B3 1.34155 B4 1.34144 B5 1.53311 B6 1.11579 B7 1.11586 B8 1.10408 B9 1.10393 B10 1.10393 B11 1.10408 B12 1.11586 B13 1.11579 A1 122.22575 A2 121.76934 A3 121.76934 A4 111.5859 A5 110.42292 A6 109.79638 A7 119.69734 A8 119.20714 A9 118.98013 A10 119.69734 A11 110.37054 A12 106.9389 D1 -4.21682 D2 -7.79369 D3 25.39731 D4 85.65249 D5 -155.84333 D6 -177.05035 D7 174.62711 D8 173.36771 D9 -177.05035 D10 147.77017 D11 -95.45209 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 1.504949 3 6 0 1.134800 0.000000 2.220284 4 6 0 2.338882 -0.083866 1.634695 5 6 0 2.470444 -0.325997 0.321859 6 6 0 1.287815 -0.611425 -0.564025 7 1 0 1.194030 -1.721093 -0.633559 8 1 0 1.471170 -0.222851 -1.593848 9 1 0 3.478084 -0.436597 -0.115668 10 1 0 3.247252 0.009581 2.255004 11 1 0 1.075746 0.111536 3.316972 12 1 0 -0.970155 0.119646 2.018255 13 1 0 -0.884892 -0.557890 -0.388420 14 1 0 -0.101416 1.062556 -0.325088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504949 0.000000 3 C 2.493477 1.341445 0.000000 4 C 2.854756 2.343979 1.341552 0.000000 5 C 2.512561 2.758455 2.343979 1.341445 0.000000 6 C 1.533112 2.512561 2.854756 2.493477 1.504949 7 H 2.188439 2.993508 3.333180 3.022610 2.118572 8 H 2.180449 3.437521 3.835415 3.346002 2.163128 9 H 3.507287 3.861876 3.337404 2.118010 1.104083 10 H 3.953452 3.332765 2.112760 1.103926 2.110236 11 H 3.488835 2.110236 1.103926 2.112760 3.332765 12 H 2.242514 1.104083 2.118010 3.337404 3.861876 13 H 1.115860 2.163128 3.346002 3.835415 3.437521 14 H 1.115793 2.118572 3.022610 3.333180 2.993508 6 7 8 9 10 6 C 0.000000 7 H 1.115793 0.000000 8 H 1.115860 1.801025 0.000000 9 H 2.242514 2.671150 2.501681 0.000000 10 H 3.488835 3.943951 4.245251 2.423312 0.000000 11 H 3.953452 4.356514 4.938049 4.225481 2.419424 12 H 3.507287 3.886404 4.373176 4.964863 4.225481 13 H 2.180449 2.394797 2.667646 4.373176 4.938049 14 H 2.188439 3.085780 2.394797 3.886404 4.356514 11 12 13 14 11 H 0.000000 12 H 2.423312 0.000000 13 H 4.245251 2.501681 0.000000 14 H 3.943951 2.671150 1.801025 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448249 -0.621836 -1.215067 2 6 0 -0.448249 -1.304355 0.126216 3 6 0 -0.182010 -0.645611 1.264042 4 6 0 0.182010 0.645611 1.264042 5 6 0 0.448249 1.304355 0.126216 6 6 0 0.448249 0.621836 -1.215067 7 1 0 1.504942 0.340088 -1.436454 8 1 0 0.113539 1.328982 -2.010717 9 1 0 0.792168 2.352645 0.168729 10 1 0 0.304287 1.170817 2.227296 11 1 0 -0.304287 -1.170817 2.227296 12 1 0 -0.792168 -2.352645 0.168729 13 1 0 -0.113539 -1.328982 -2.010717 14 1 0 -1.504942 -0.340088 -1.436454 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3586445 4.9951391 2.7158646 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.7127642735 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.12D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=24139859. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.404567533 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18867 -10.18846 -10.17991 -10.17991 -10.16951 Alpha occ. eigenvalues -- -10.16871 -0.84267 -0.74749 -0.73098 -0.60935 Alpha occ. eigenvalues -- -0.59106 -0.50457 -0.47198 -0.43838 -0.42345 Alpha occ. eigenvalues -- -0.39786 -0.39317 -0.36593 -0.32263 -0.31519 Alpha occ. eigenvalues -- -0.31456 -0.19649 Alpha virt. eigenvalues -- -0.02442 0.08697 0.10402 0.13489 0.13533 Alpha virt. eigenvalues -- 0.14783 0.17068 0.17083 0.20073 0.21312 Alpha virt. eigenvalues -- 0.23830 0.26334 0.28377 0.34425 0.43676 Alpha virt. eigenvalues -- 0.48346 0.50876 0.53125 0.54718 0.58716 Alpha virt. eigenvalues -- 0.60082 0.60832 0.62040 0.62386 0.65501 Alpha virt. eigenvalues -- 0.65810 0.66945 0.71640 0.73650 0.76370 Alpha virt. eigenvalues -- 0.83301 0.84018 0.84670 0.85808 0.86584 Alpha virt. eigenvalues -- 0.90190 0.90493 0.92982 0.93469 1.00492 Alpha virt. eigenvalues -- 1.05602 1.07778 1.12716 1.20385 1.23386 Alpha virt. eigenvalues -- 1.35090 1.36658 1.39234 1.53101 1.53227 Alpha virt. eigenvalues -- 1.55367 1.63532 1.72798 1.75044 1.82340 Alpha virt. eigenvalues -- 1.86897 1.88461 1.95437 1.96768 2.01193 Alpha virt. eigenvalues -- 2.04834 2.10889 2.17952 2.20175 2.23847 Alpha virt. eigenvalues -- 2.29526 2.33375 2.37953 2.39362 2.50002 Alpha virt. eigenvalues -- 2.56171 2.63418 2.64895 2.69053 2.70314 Alpha virt. eigenvalues -- 2.75369 3.00012 3.28057 4.12761 4.15207 Alpha virt. eigenvalues -- 4.17953 4.37078 4.39732 4.62815 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18867 -10.18846 -10.17991 -10.17991 -10.16951 1 1 C 1S 0.70204 0.70223 -0.01060 -0.01016 0.00029 2 2S 0.03526 0.03576 -0.00060 -0.00072 -0.00004 3 2PX -0.00004 0.00006 -0.00007 -0.00001 0.00003 4 2PY 0.00000 0.00005 0.00015 -0.00004 0.00000 5 2PZ 0.00009 0.00007 -0.00011 -0.00019 -0.00007 6 3S -0.01093 -0.01910 0.00359 0.00259 -0.00048 7 3PX 0.00056 -0.00169 0.00064 -0.00020 -0.00017 8 3PY 0.00098 -0.00171 -0.00041 0.00007 0.00007 9 3PZ -0.00116 -0.00163 0.00155 0.00157 -0.00015 10 4XX -0.00641 -0.00610 0.00006 0.00003 -0.00002 11 4YY -0.00651 -0.00605 -0.00008 -0.00009 0.00003 12 4ZZ -0.00643 -0.00620 -0.00015 -0.00015 0.00004 13 4XY -0.00018 0.00006 -0.00004 0.00000 0.00001 14 4XZ -0.00001 -0.00006 0.00001 0.00000 0.00001 15 4YZ 0.00004 0.00002 0.00012 0.00016 -0.00003 16 2 C 1S 0.00997 0.01044 0.70146 0.70138 -0.02802 17 2S 0.00021 0.00037 0.03502 0.03492 -0.00187 18 2PX -0.00005 0.00003 -0.00000 0.00001 -0.00005 19 2PY -0.00013 -0.00000 0.00017 0.00015 -0.00015 20 2PZ 0.00015 0.00007 -0.00010 -0.00005 -0.00018 21 3S 0.00336 0.00501 -0.01206 -0.01081 0.00409 22 3PX 0.00025 0.00033 -0.00055 -0.00028 0.00046 23 3PY 0.00139 0.00197 -0.00225 -0.00183 0.00143 24 3PZ -0.00207 -0.00194 -0.00010 -0.00011 0.00103 25 4XX -0.00024 -0.00021 -0.00668 -0.00672 0.00015 26 4YY -0.00021 -0.00018 -0.00658 -0.00659 0.00018 27 4ZZ -0.00039 -0.00035 -0.00648 -0.00644 0.00006 28 4XY 0.00007 -0.00005 0.00006 0.00008 0.00001 29 4XZ -0.00000 -0.00001 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4YZ -0.00004 0.00002 0.00012 -0.00016 0.00003 91 7 H 1S -0.00006 -0.00024 0.00011 -0.00022 -0.00002 92 2S 0.00204 -0.00188 -0.00053 0.00017 -0.00005 93 8 H 1S -0.00007 -0.00018 0.00011 -0.00001 0.00003 94 2S 0.00170 -0.00201 0.00011 0.00044 0.00012 95 9 H 1S -0.00006 0.00003 0.00027 -0.00027 0.00000 96 2S 0.00041 -0.00021 -0.00094 0.00101 0.00025 97 10 H 1S -0.00004 0.00007 -0.00001 -0.00002 -0.00027 98 2S 0.00005 0.00040 -0.00038 0.00037 0.00108 99 11 H 1S -0.00004 -0.00007 0.00001 -0.00002 -0.00027 100 2S 0.00005 -0.00040 0.00038 0.00037 0.00108 101 12 H 1S -0.00006 -0.00003 -0.00027 -0.00027 0.00000 102 2S 0.00041 0.00021 0.00094 0.00101 0.00025 103 13 H 1S -0.00007 0.00018 -0.00011 -0.00001 0.00003 104 2S 0.00170 0.00201 -0.00011 0.00044 0.00012 105 14 H 1S -0.00006 0.00024 -0.00011 -0.00022 -0.00002 106 2S 0.00204 0.00188 0.00053 0.00017 -0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -10.16871 -0.84267 -0.74749 -0.73098 -0.60935 1 1 C 1S 0.00017 -0.07795 -0.11742 -0.06493 -0.10107 2 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0.24188 0.34953 0.19837 -0.00486 -0.26628 71 4YY -0.14537 0.24996 0.41156 -0.05902 -0.46025 72 4ZZ -0.16694 -0.54209 -0.46286 -0.06660 0.61036 73 4XY -0.06938 -0.02028 0.11176 -0.11794 -0.08818 74 4XZ -0.03818 0.02270 -0.06316 0.17791 -0.11960 75 4YZ -0.10972 0.58134 -0.55881 0.61979 0.00527 76 6 C 1S 0.02962 -0.00077 -0.04842 0.00516 0.04049 77 2S -0.10986 0.02297 0.09152 -0.00282 0.02958 78 2PX 0.14498 0.01121 0.00154 -0.04613 -0.00070 79 2PY 0.24096 0.04925 0.12337 -0.12138 -0.06343 80 2PZ 0.09859 0.01278 0.23471 -0.12311 -0.11586 81 3S -0.15431 -0.11614 0.98068 -0.38220 -1.29560 82 3PX 0.40170 0.03931 -0.01031 -0.27586 0.17066 83 3PY 0.77902 -0.16437 0.27781 -0.60621 -0.00784 84 3PZ 0.54310 -0.04537 0.48588 -0.50732 -0.33528 85 4XX -0.12713 -0.12315 -0.26333 0.12120 0.11791 86 4YY -0.40342 0.23351 -0.05761 0.18690 -0.02747 87 4ZZ 0.63408 -0.15478 0.21331 -0.31129 0.01735 88 4XY -0.58416 -0.03543 0.01168 0.20979 -0.06554 89 4XZ -0.04246 -0.04553 -0.04756 0.02094 -0.08504 90 4YZ 0.12022 0.08757 0.39653 -0.15380 -0.31289 91 7 H 1S -0.05338 0.01921 0.01648 0.02636 0.00911 92 2S 0.01816 -0.03712 -0.00393 0.00152 0.02040 93 8 H 1S -0.08231 0.04479 0.06731 0.01292 -0.01782 94 2S -0.00455 -0.02686 0.01588 -0.00468 0.12461 95 9 H 1S 0.10488 -0.12101 -0.19518 0.04724 0.19162 96 2S -0.17134 0.00792 0.02315 -0.00285 0.01371 97 10 H 1S -0.00762 0.04422 0.15056 0.02981 -0.28673 98 2S 0.11421 0.04318 -0.05874 -0.00364 -0.05654 99 11 H 1S 0.00762 0.04422 0.15056 -0.02981 0.28673 100 2S -0.11421 0.04318 -0.05874 0.00364 0.05654 101 12 H 1S -0.10488 -0.12101 -0.19518 -0.04724 -0.19162 102 2S 0.17134 0.00792 0.02315 0.00285 -0.01371 103 13 H 1S 0.08231 0.04479 0.06731 -0.01292 0.01782 104 2S 0.00455 -0.02686 0.01588 0.00468 -0.12461 105 14 H 1S 0.05338 0.01921 0.01648 -0.02636 -0.00911 106 2S -0.01816 -0.03712 -0.00393 -0.00152 -0.02040 101 102 103 104 105 V V V V V Eigenvalues -- 4.12761 4.15207 4.17953 4.37078 4.39732 1 1 C 1S -0.15983 -0.09970 0.24708 0.20600 0.26410 2 2S 0.92252 0.45729 -1.33869 -1.10704 -1.40453 3 2PX 0.00677 -0.00344 -0.01507 -0.00398 0.04026 4 2PY 0.01044 -0.06676 -0.01256 -0.03123 0.05853 5 2PZ 0.04111 0.05513 0.02762 0.09565 0.02677 6 3S 0.55453 0.52855 -1.00819 -1.30550 -1.84831 7 3PX 0.02587 -0.01739 0.07569 0.07123 -0.05948 8 3PY -0.10999 0.10923 0.05901 0.03120 -0.11972 9 3PZ -0.07748 -0.05111 -0.03489 -0.26182 -0.05228 10 4XX -0.60345 -0.39678 0.92444 0.71862 1.03365 11 4YY -0.55440 -0.36251 0.85433 0.77761 1.07795 12 4ZZ -0.55892 -0.22704 0.91925 0.90548 0.95510 13 4XY 0.04244 -0.02202 -0.07110 -0.05359 0.10249 14 4XZ 0.00273 -0.00209 -0.00991 0.00116 -0.00502 15 4YZ -0.05302 -0.08186 0.01659 -0.11760 0.00282 16 2 C 1S -0.20121 -0.29388 0.08169 -0.26353 0.05107 17 2S 1.35300 1.81440 -0.41274 1.51792 -0.19282 18 2PX 0.01348 -0.00388 0.02582 -0.03695 0.03754 19 2PY 0.03090 -0.04669 0.06102 -0.14009 0.07188 20 2PZ 0.03480 0.02326 0.17738 -0.04047 0.17799 21 3S 0.43789 0.86439 -0.47200 1.80115 -0.43823 22 3PX -0.03209 0.01383 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1.51792 0.19282 63 2PX -0.01348 -0.00388 -0.02582 0.03695 0.03754 64 2PY -0.03090 -0.04669 -0.06102 0.14009 0.07188 65 2PZ 0.03480 -0.02326 0.17738 -0.04047 -0.17799 66 3S 0.43789 -0.86439 -0.47200 1.80115 0.43823 67 3PX 0.03209 0.01383 0.02921 -0.08485 -0.08135 68 3PY 0.00413 0.06194 0.10634 -0.41829 -0.13822 69 3PZ 0.05475 -0.02346 -0.25209 -0.07556 0.30331 70 4XX -0.78470 1.13720 0.30782 -0.97920 -0.16540 71 4YY -0.79660 1.12448 0.31397 -1.01345 -0.19884 72 4ZZ -0.71639 1.13098 0.33897 -1.27456 -0.26041 73 4XY -0.02478 -0.01175 0.03867 -0.00019 -0.00893 74 4XZ -0.00843 -0.01144 -0.03390 0.02688 0.03763 75 4YZ 0.02195 -0.01478 -0.13704 0.00568 0.14930 76 6 C 1S -0.15983 0.09970 0.24708 0.20600 -0.26410 77 2S 0.92252 -0.45729 -1.33869 -1.10704 1.40453 78 2PX -0.00677 -0.00344 0.01507 0.00398 0.04026 79 2PY -0.01044 -0.06676 0.01256 0.03123 0.05853 80 2PZ 0.04111 -0.05513 0.02762 0.09565 -0.02677 81 3S 0.55453 -0.52855 -1.00819 -1.30550 1.84831 82 3PX -0.02587 -0.01739 -0.07569 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2PX -0.03216 49 2PY -0.12122 50 2PZ -0.16714 51 3S -2.58326 52 3PX 0.12503 53 3PY 0.51642 54 3PZ 0.68191 55 4XX 0.74516 56 4YY 1.10320 57 4ZZ 0.88859 58 4XY 0.12649 59 4XZ -0.05976 60 4YZ -0.18622 61 5 C 1S -0.17151 62 2S 0.94929 63 2PX 0.03539 64 2PY 0.12898 65 2PZ -0.10635 66 3S 2.11297 67 3PX -0.14355 68 3PY -0.58216 69 3PZ -0.09407 70 4XX -0.61431 71 4YY -0.66783 72 4ZZ -0.99077 73 4XY -0.03780 74 4XZ 0.06333 75 4YZ 0.01943 76 6 C 1S 0.23786 77 2S -1.19620 78 2PX -0.04992 79 2PY -0.00158 80 2PZ 0.06557 81 3S -2.54986 82 3PX 0.25034 83 3PY 0.15905 84 3PZ -0.31305 85 4XX 0.86916 86 4YY 0.99885 87 4ZZ 0.96029 88 4XY 0.10049 89 4XZ 0.02104 90 4YZ 0.09289 91 7 H 1S 0.03922 92 2S 0.18830 93 8 H 1S 0.02173 94 2S 0.27483 95 9 H 1S 0.03637 96 2S -0.07506 97 10 H 1S -0.06204 98 2S 0.02203 99 11 H 1S 0.06204 100 2S -0.02203 101 12 H 1S -0.03637 102 2S 0.07506 103 13 H 1S -0.02173 104 2S -0.27483 105 14 H 1S -0.03922 106 2S -0.18830 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05057 2 2S -0.05316 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3PX 0.40806 23 3PY 0.25824 24 3PZ 0.17253 25 4XX -0.02130 26 4YY 0.00932 27 4ZZ 0.00063 28 4XY 0.00378 29 4XZ 0.00642 30 4YZ 0.01006 31 3 C 1S 1.99186 32 2S 0.71101 33 2PX 0.60185 34 2PY 0.76409 35 2PZ 0.75670 36 3S 0.45812 37 3PX 0.40213 38 3PY 0.19577 39 3PZ 0.20443 40 4XX -0.02197 41 4YY 0.00043 42 4ZZ 0.00867 43 4XY 0.00656 44 4XZ 0.00404 45 4YZ 0.01336 46 4 C 1S 1.99186 47 2S 0.71101 48 2PX 0.60185 49 2PY 0.76409 50 2PZ 0.75670 51 3S 0.45812 52 3PX 0.40213 53 3PY 0.19577 54 3PZ 0.20443 55 4XX -0.02197 56 4YY 0.00043 57 4ZZ 0.00867 58 4XY 0.00656 59 4XZ 0.00404 60 4YZ 0.01336 61 5 C 1S 1.99187 62 2S 0.70672 63 2PX 0.57980 64 2PY 0.72054 65 2PZ 0.74615 66 3S 0.53835 67 3PX 0.40806 68 3PY 0.25824 69 3PZ 0.17253 70 4XX -0.02130 71 4YY 0.00932 72 4ZZ 0.00063 73 4XY 0.00378 74 4XZ 0.00642 75 4YZ 0.01006 76 6 C 1S 1.99210 77 2S 0.67870 78 2PX 0.70243 79 2PY 0.69794 80 2PZ 0.70441 81 3S 0.60458 82 3PX 0.32034 83 3PY 0.27147 84 3PZ 0.30001 85 4XX 0.00550 86 4YY -0.00301 87 4ZZ 0.00034 88 4XY 0.00727 89 4XZ 0.00496 90 4YZ 0.01143 91 7 H 1S 0.52218 92 2S 0.32950 93 8 H 1S 0.52386 94 2S 0.33613 95 9 H 1S 0.52805 96 2S 0.35182 97 10 H 1S 0.52983 98 2S 0.35193 99 11 H 1S 0.52983 100 2S 0.35193 101 12 H 1S 0.52805 102 2S 0.35182 103 13 H 1S 0.52386 104 2S 0.33613 105 14 H 1S 0.52218 106 2S 0.32950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.046053 0.370924 -0.029373 -0.032828 -0.028614 0.357954 2 C 0.370924 4.965417 0.661469 -0.033668 -0.049339 -0.028614 3 C -0.029373 0.661469 4.779494 0.470798 -0.033668 -0.032828 4 C -0.032828 -0.033668 0.470798 4.779494 0.661469 -0.029373 5 C -0.028614 -0.049339 -0.033668 0.661469 4.965417 0.370924 6 C 0.357954 -0.028614 -0.032828 -0.029373 0.370924 5.046053 7 H -0.034461 0.001831 0.003723 -0.007018 -0.044600 0.359622 8 H -0.033191 0.003612 0.000824 0.002395 -0.029724 0.364878 9 H 0.004297 0.000346 0.006435 -0.032908 0.357178 -0.053226 10 H -0.000196 0.007885 -0.054397 0.362098 -0.051542 0.006644 11 H 0.006644 -0.051542 0.362098 -0.054397 0.007885 -0.000196 12 H -0.053226 0.357178 -0.032908 0.006435 0.000346 0.004297 13 H 0.364878 -0.029724 0.002395 0.000824 0.003612 -0.033191 14 H 0.359622 -0.044600 -0.007018 0.003723 0.001831 -0.034461 7 8 9 10 11 12 1 C -0.034461 -0.033191 0.004297 -0.000196 0.006644 -0.053226 2 C 0.001831 0.003612 0.000346 0.007885 -0.051542 0.357178 3 C 0.003723 0.000824 0.006435 -0.054397 0.362098 -0.032908 4 C -0.007018 0.002395 -0.032908 0.362098 -0.054397 0.006435 5 C -0.044600 -0.029724 0.357178 -0.051542 0.007885 0.000346 6 C 0.359622 0.364878 -0.053226 0.006644 -0.000196 0.004297 7 H 0.608606 -0.034703 0.001626 -0.000198 0.000015 -0.000087 8 H -0.034703 0.597612 -0.003483 -0.000145 0.000014 -0.000140 9 H 0.001626 -0.003483 0.609205 -0.009164 -0.000219 0.000010 10 H -0.000198 -0.000145 -0.009164 0.630175 -0.009209 -0.000219 11 H 0.000015 0.000014 -0.000219 -0.009209 0.630175 -0.009164 12 H -0.000087 -0.000140 0.000010 -0.000219 -0.009164 0.609205 13 H -0.009046 0.001081 -0.000140 0.000014 -0.000145 -0.003483 14 H 0.006366 -0.009046 -0.000087 0.000015 -0.000198 0.001626 13 14 1 C 0.364878 0.359622 2 C -0.029724 -0.044600 3 C 0.002395 -0.007018 4 C 0.000824 0.003723 5 C 0.003612 0.001831 6 C -0.033191 -0.034461 7 H -0.009046 0.006366 8 H 0.001081 -0.009046 9 H -0.000140 -0.000087 10 H 0.000014 0.000015 11 H -0.000145 -0.000198 12 H -0.003483 0.001626 13 H 0.597612 -0.034703 14 H -0.034703 0.608606 Mulliken charges: 1 1 C -0.298485 2 C -0.131176 3 C -0.097044 4 C -0.097044 5 C -0.131176 6 C -0.298485 7 H 0.148323 8 H 0.140014 9 H 0.120129 10 H 0.118238 11 H 0.118238 12 H 0.120129 13 H 0.140014 14 H 0.148323 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010147 2 C -0.011047 3 C 0.021194 4 C 0.021194 5 C -0.011047 6 C -0.010147 Electronic spatial extent (au): = 501.9642 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.3972 Tot= 0.3972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9758 YY= -35.3963 ZZ= -34.4249 XY= 1.0926 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0435 YY= 0.5361 ZZ= 1.5074 XY= 1.0926 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.2548 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5322 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3088 XYZ= 0.9979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.9666 YYYY= -258.5185 ZZZZ= -314.3597 XXXY= -45.1317 XXXZ= 0.0000 YYYX= -35.2209 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.9117 XXZZ= -72.0155 YYZZ= -95.3428 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -14.5047 N-N= 2.207127642735D+02 E-N=-9.813349862536D+02 KE= 2.312688529006D+02 Symmetry A KE= 1.183419061142D+02 Symmetry B KE= 1.129269467864D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.188672 15.882565 2 O -10.188461 15.888317 3 O -10.179913 15.880481 4 O -10.179909 15.880279 5 O -10.169505 15.869765 6 O -10.168707 15.883905 7 O -0.842673 1.468947 8 O -0.747494 1.506343 9 O -0.730980 1.568701 10 O -0.609351 1.427362 11 O -0.591059 1.458325 12 O -0.504570 0.929860 13 O -0.471975 1.136008 14 O -0.438384 1.055548 15 O -0.423453 1.401353 16 O -0.397861 1.214241 17 O -0.393175 1.181319 18 O -0.365933 1.071074 19 O -0.322635 1.296656 20 O -0.315188 1.331206 21 O -0.314564 1.112254 22 O -0.196490 1.189919 23 V -0.024421 1.281901 24 V 0.086974 0.941258 25 V 0.104021 1.139549 26 V 0.134894 0.924970 27 V 0.135326 1.188856 28 V 0.147834 0.979853 29 V 0.170682 1.305320 30 V 0.170833 1.198557 31 V 0.200729 1.170295 32 V 0.213121 1.095345 33 V 0.238302 1.429305 34 V 0.263341 1.434726 35 V 0.283774 1.654225 36 V 0.344250 1.464226 37 V 0.436757 1.632110 38 V 0.483462 1.496483 39 V 0.508761 1.633793 40 V 0.531246 1.934303 41 V 0.547177 1.783794 42 V 0.587160 1.983345 43 V 0.600818 2.118634 44 V 0.608316 2.054203 45 V 0.620396 2.239141 46 V 0.623862 2.052806 47 V 0.655014 2.283613 48 V 0.658102 1.994515 49 V 0.669455 2.627950 50 V 0.716397 2.262035 51 V 0.736496 2.243511 52 V 0.763699 2.554325 53 V 0.833012 2.641250 54 V 0.840180 2.718775 55 V 0.846697 2.519442 56 V 0.858079 2.555873 57 V 0.865838 2.718973 58 V 0.901904 2.458932 59 V 0.904931 2.704161 60 V 0.929817 2.599699 61 V 0.934688 2.671799 62 V 1.004923 2.748195 63 V 1.056022 2.217364 64 V 1.077784 2.124080 65 V 1.127164 2.261136 66 V 1.203854 2.310118 67 V 1.233861 2.335971 68 V 1.350896 2.494332 69 V 1.366580 2.375630 70 V 1.392337 2.466881 71 V 1.531013 2.722715 72 V 1.532269 2.690487 73 V 1.553673 2.681864 74 V 1.635319 2.805495 75 V 1.727985 2.765980 76 V 1.750436 3.097416 77 V 1.823395 3.076577 78 V 1.868967 3.080044 79 V 1.884608 3.180527 80 V 1.954367 3.361020 81 V 1.967681 3.538163 82 V 2.011930 3.491889 83 V 2.048341 3.301929 84 V 2.108892 3.442191 85 V 2.179524 3.488777 86 V 2.201748 3.543831 87 V 2.238474 3.663179 88 V 2.295255 3.545187 89 V 2.333751 3.661266 90 V 2.379535 3.799553 91 V 2.393622 3.741564 92 V 2.500015 3.867389 93 V 2.561711 4.203366 94 V 2.634177 4.042037 95 V 2.648950 4.229361 96 V 2.690528 4.323860 97 V 2.703141 4.591036 98 V 2.753686 4.409615 99 V 3.000117 4.970843 100 V 3.280575 5.130465 101 V 4.127607 10.202508 102 V 4.152067 10.216277 103 V 4.179534 10.279819 104 V 4.370782 10.203744 105 V 4.397316 10.276035 106 V 4.628147 10.332395 Total kinetic energy from orbitals= 2.312688529006D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C6H8 Storage needed: 34416 in NPA, 45473 in NBO ( 104856480 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99929 -10.05284 2 C 1 S Val( 2S) 1.04147 -0.23685 3 C 1 S Ryd( 3S) 0.00060 1.38401 4 C 1 S Ryd( 4S) 0.00002 4.29055 5 C 1 px Val( 2p) 1.19088 -0.08004 6 C 1 px Ryd( 3p) 0.00154 0.73733 7 C 1 py Val( 2p) 1.11083 -0.07415 8 C 1 py Ryd( 3p) 0.00340 0.72956 9 C 1 pz Val( 2p) 1.13976 -0.07525 10 C 1 pz Ryd( 3p) 0.00226 0.63624 11 C 1 dxy Ryd( 3d) 0.00065 2.15071 12 C 1 dxz Ryd( 3d) 0.00046 1.94542 13 C 1 dyz Ryd( 3d) 0.00099 2.20304 14 C 1 dx2y2 Ryd( 3d) 0.00082 2.05340 15 C 1 dz2 Ryd( 3d) 0.00072 2.19060 16 C 2 S Cor( 1S) 1.99908 -10.03616 17 C 2 S Val( 2S) 0.96666 -0.16706 18 C 2 S Ryd( 3S) 0.00083 1.06783 19 C 2 S Ryd( 4S) 0.00005 4.15056 20 C 2 px Val( 2p) 1.00482 -0.08558 21 C 2 px Ryd( 3p) 0.00281 0.67276 22 C 2 py Val( 2p) 1.15867 -0.04351 23 C 2 py Ryd( 3p) 0.00390 0.99483 24 C 2 pz Val( 2p) 1.03290 -0.01448 25 C 2 pz Ryd( 3p) 0.00416 0.70267 26 C 2 dxy Ryd( 3d) 0.00045 1.94790 27 C 2 dxz Ryd( 3d) 0.00063 2.02589 28 C 2 dyz Ryd( 3d) 0.00066 2.34664 29 C 2 dx2y2 Ryd( 3d) 0.00054 2.06267 30 C 2 dz2 Ryd( 3d) 0.00067 2.40616 31 C 3 S Cor( 1S) 1.99888 -10.00593 32 C 3 S Val( 2S) 0.93478 -0.12459 33 C 3 S Ryd( 3S) 0.00092 1.25887 34 C 3 S Ryd( 4S) 0.00004 3.92589 35 C 3 px Val( 2p) 1.03073 -0.07946 36 C 3 px Ryd( 3p) 0.00125 0.64414 37 C 3 py Val( 2p) 1.10588 -0.02490 38 C 3 py Ryd( 3p) 0.00502 0.79560 39 C 3 pz Val( 2p) 1.19007 -0.04552 40 C 3 pz Ryd( 3p) 0.00585 1.03117 41 C 3 dxy Ryd( 3d) 0.00055 2.09804 42 C 3 dxz Ryd( 3d) 0.00049 1.93228 43 C 3 dyz Ryd( 3d) 0.00071 2.40395 44 C 3 dx2y2 Ryd( 3d) 0.00051 2.29080 45 C 3 dz2 Ryd( 3d) 0.00072 2.34365 46 C 4 S Cor( 1S) 1.99888 -10.00593 47 C 4 S Val( 2S) 0.93478 -0.12459 48 C 4 S Ryd( 3S) 0.00092 1.25887 49 C 4 S Ryd( 4S) 0.00004 3.92589 50 C 4 px Val( 2p) 1.03073 -0.07946 51 C 4 px Ryd( 3p) 0.00125 0.64414 52 C 4 py Val( 2p) 1.10588 -0.02490 53 C 4 py Ryd( 3p) 0.00502 0.79560 54 C 4 pz Val( 2p) 1.19007 -0.04552 55 C 4 pz Ryd( 3p) 0.00585 1.03117 56 C 4 dxy Ryd( 3d) 0.00055 2.09804 57 C 4 dxz Ryd( 3d) 0.00049 1.93228 58 C 4 dyz Ryd( 3d) 0.00071 2.40395 59 C 4 dx2y2 Ryd( 3d) 0.00051 2.29080 60 C 4 dz2 Ryd( 3d) 0.00072 2.34365 61 C 5 S Cor( 1S) 1.99908 -10.03616 62 C 5 S Val( 2S) 0.96666 -0.16706 63 C 5 S Ryd( 3S) 0.00083 1.06783 64 C 5 S Ryd( 4S) 0.00005 4.15056 65 C 5 px Val( 2p) 1.00482 -0.08558 66 C 5 px Ryd( 3p) 0.00281 0.67276 67 C 5 py Val( 2p) 1.15867 -0.04351 68 C 5 py Ryd( 3p) 0.00390 0.99483 69 C 5 pz Val( 2p) 1.03290 -0.01448 70 C 5 pz Ryd( 3p) 0.00416 0.70267 71 C 5 dxy Ryd( 3d) 0.00045 1.94790 72 C 5 dxz Ryd( 3d) 0.00063 2.02589 73 C 5 dyz Ryd( 3d) 0.00066 2.34664 74 C 5 dx2y2 Ryd( 3d) 0.00054 2.06267 75 C 5 dz2 Ryd( 3d) 0.00067 2.40616 76 C 6 S Cor( 1S) 1.99929 -10.05284 77 C 6 S Val( 2S) 1.04147 -0.23685 78 C 6 S Ryd( 3S) 0.00060 1.38401 79 C 6 S Ryd( 4S) 0.00002 4.29055 80 C 6 px Val( 2p) 1.19088 -0.08004 81 C 6 px Ryd( 3p) 0.00154 0.73733 82 C 6 py Val( 2p) 1.11083 -0.07415 83 C 6 py Ryd( 3p) 0.00340 0.72956 84 C 6 pz Val( 2p) 1.13976 -0.07525 85 C 6 pz Ryd( 3p) 0.00226 0.63624 86 C 6 dxy Ryd( 3d) 0.00065 2.15071 87 C 6 dxz Ryd( 3d) 0.00046 1.94542 88 C 6 dyz Ryd( 3d) 0.00099 2.20304 89 C 6 dx2y2 Ryd( 3d) 0.00082 2.05340 90 C 6 dz2 Ryd( 3d) 0.00072 2.19060 91 H 7 S Val( 1S) 0.75594 0.07739 92 H 7 S Ryd( 2S) 0.00211 0.66737 93 H 8 S Val( 1S) 0.75163 0.08024 94 H 8 S Ryd( 2S) 0.00112 0.65436 95 H 9 S Val( 1S) 0.77421 0.08829 96 H 9 S Ryd( 2S) 0.00093 0.60199 97 H 10 S Val( 1S) 0.76605 0.08839 98 H 10 S Ryd( 2S) 0.00114 0.59189 99 H 11 S Val( 1S) 0.76605 0.08839 100 H 11 S Ryd( 2S) 0.00114 0.59189 101 H 12 S Val( 1S) 0.77421 0.08829 102 H 12 S Ryd( 2S) 0.00093 0.60199 103 H 13 S Val( 1S) 0.75163 0.08024 104 H 13 S Ryd( 2S) 0.00112 0.65436 105 H 14 S Val( 1S) 0.75594 0.07739 106 H 14 S Ryd( 2S) 0.00211 0.66737 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49367 1.99929 4.48293 0.01145 6.49367 C 2 -0.17680 1.99908 4.16304 0.01468 6.17680 C 3 -0.27639 1.99888 4.26146 0.01605 6.27639 C 4 -0.27639 1.99888 4.26146 0.01605 6.27639 C 5 -0.17680 1.99908 4.16304 0.01468 6.17680 C 6 -0.49367 1.99929 4.48293 0.01145 6.49367 H 7 0.24195 0.00000 0.75594 0.00211 0.75805 H 8 0.24725 0.00000 0.75163 0.00112 0.75275 H 9 0.22486 0.00000 0.77421 0.00093 0.77514 H 10 0.23281 0.00000 0.76605 0.00114 0.76719 H 11 0.23281 0.00000 0.76605 0.00114 0.76719 H 12 0.22486 0.00000 0.77421 0.00093 0.77514 H 13 0.24725 0.00000 0.75163 0.00112 0.75275 H 14 0.24195 0.00000 0.75594 0.00211 0.75805 ======================================================================= * Total * -0.00000 11.99450 31.91055 0.09495 44.00000 Natural Population -------------------------------------------------------- Core 11.99450 ( 99.9541% of 12) Valence 31.91055 ( 99.7205% of 32) Natural Minimal Basis 43.90505 ( 99.7842% of 44) Natural Rydberg Basis 0.09495 ( 0.2158% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.44)3p( 0.01) C 2 [core]2S( 0.97)2p( 3.20)3p( 0.01) C 3 [core]2S( 0.93)2p( 3.33)3p( 0.01) C 4 [core]2S( 0.93)2p( 3.33)3p( 0.01) C 5 [core]2S( 0.97)2p( 3.20)3p( 0.01) C 6 [core]2S( 1.04)2p( 3.44)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.75) H 9 1S( 0.77) H 10 1S( 0.77) H 11 1S( 0.77) H 12 1S( 0.77) H 13 1S( 0.75) H 14 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.73609 2.26391 6 14 0 2 2 2 0.78 2(2) 1.90 41.73609 2.26391 6 14 0 2 2 2 0.78 3(1) 1.80 43.46738 0.53262 6 16 0 0 0 2 0.17 4(2) 1.80 43.46738 0.53262 6 16 0 0 0 2 0.17 5(1) 1.70 43.46738 0.53262 6 16 0 0 0 2 0.17 6(2) 1.70 43.46738 0.53262 6 16 0 0 0 2 0.17 7(1) 1.60 43.46738 0.53262 6 16 0 0 0 2 0.17 8(2) 1.60 43.46738 0.53262 6 16 0 0 0 2 0.17 9(1) 1.50 43.46738 0.53262 6 16 0 0 0 2 0.17 10(2) 1.50 43.46738 0.53262 6 16 0 0 0 2 0.17 11(1) 1.80 43.46738 0.53262 6 16 0 0 0 2 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 11.99452 ( 99.954% of 12) Valence Lewis 31.47286 ( 98.353% of 32) ================== ============================ Total Lewis 43.46738 ( 98.789% of 44) ----------------------------------------------------- Valence non-Lewis 0.46781 ( 1.063% of 44) Rydberg non-Lewis 0.06481 ( 0.147% of 44) ================== ============================ Total non-Lewis 0.53262 ( 1.211% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98273) BD ( 1) C 1 - C 2 ( 50.99%) 0.7140* C 1 s( 26.99%)p 2.70( 72.97%)d 0.00( 0.05%) -0.0002 -0.5194 0.0097 -0.0005 -0.0192 0.0076 0.3980 0.0235 -0.7552 -0.0016 0.0006 -0.0010 0.0151 0.0033 -0.0156 ( 49.01%) 0.7001* C 2 s( 32.74%)p 2.05( 67.22%)d 0.00( 0.04%) 0.0001 -0.5722 0.0006 -0.0002 -0.0248 0.0125 -0.3546 0.0225 0.7381 0.0208 -0.0013 0.0000 0.0146 0.0059 -0.0127 2. (1.98435) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 27.40%)p 2.65( 72.55%)d 0.00( 0.04%) 0.0001 0.5234 -0.0085 0.0012 0.4918 0.0065 0.6951 0.0046 -0.0058 -0.0213 0.0168 0.0010 0.0016 -0.0052 -0.0099 ( 50.00%) 0.7071* C 6 s( 27.40%)p 2.65( 72.55%)d 0.00( 0.04%) 0.0001 0.5234 -0.0085 0.0012 -0.4918 -0.0065 -0.6951 -0.0046 -0.0058 -0.0213 0.0168 -0.0010 -0.0016 -0.0052 -0.0099 3. (1.97832) BD ( 1) C 1 - H 13 ( 62.36%) 0.7897* C 1 s( 23.14%)p 3.32( 76.80%)d 0.00( 0.06%) 0.0001 -0.4810 -0.0059 0.0008 -0.2617 0.0137 0.5521 -0.0098 0.6280 -0.0041 0.0091 0.0085 -0.0194 0.0071 -0.0058 ( 37.64%) 0.6135* H 13 s(100.00%) -1.0000 -0.0015 4. (1.96743) BD ( 1) C 1 - H 14 ( 62.23%) 0.7889* C 1 s( 22.47%)p 3.45( 77.46%)d 0.00( 0.07%) 0.0001 -0.4739 -0.0095 0.0006 0.8296 -0.0073 -0.2285 0.0103 0.1842 0.0111 0.0105 -0.0059 0.0015 -0.0191 0.0117 ( 37.77%) 0.6146* H 14 s(100.00%) -1.0000 -0.0046 5. (1.98032) BD ( 1) C 2 - C 3 ( 49.06%) 0.7004* C 2 s( 38.37%)p 1.61( 61.59%)d 0.00( 0.04%) 0.0001 0.6193 -0.0135 0.0026 0.2099 -0.0018 0.3642 -0.0121 0.6613 0.0418 0.0049 0.0065 0.0146 -0.0049 0.0100 ( 50.94%) 0.7137* C 3 s( 36.46%)p 1.74( 63.51%)d 0.00( 0.03%) -0.0001 0.6037 -0.0103 -0.0003 -0.1096 -0.0108 -0.4191 -0.0339 -0.6680 -0.0020 0.0020 0.0034 0.0107 -0.0029 0.0138 6. (1.88895) BD ( 2) C 2 - C 3 ( 48.96%) 0.6997* C 2 s( 0.01%)p99.99( 99.92%)d 6.07( 0.07%) -0.0000 -0.0087 0.0057 0.0006 0.9433 -0.0196 -0.3066 0.0043 -0.1222 -0.0007 0.0116 0.0194 -0.0075 0.0096 -0.0025 ( 51.04%) 0.7144* C 3 s( 0.06%)p99.99( 99.89%)d 0.84( 0.05%) -0.0001 -0.0246 0.0030 0.0001 0.9657 -0.0188 -0.2557 0.0081 -0.0204 0.0036 -0.0028 -0.0213 0.0066 -0.0030 0.0020 7. (1.98286) BD ( 1) C 2 - H 12 ( 61.35%) 0.7832* C 2 s( 28.83%)p 2.47( 71.11%)d 0.00( 0.06%) 0.0003 -0.5368 -0.0113 0.0024 0.2536 -0.0062 0.8039 -0.0112 -0.0211 0.0008 -0.0131 0.0007 0.0019 0.0162 0.0113 ( 38.65%) 0.6217* H 12 s(100.00%) -1.0000 -0.0018 8. (1.97585) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 36.16%)p 1.76( 63.79%)d 0.00( 0.05%) -0.0001 0.6013 -0.0104 0.0012 0.2187 0.0063 0.7667 0.0207 0.0254 0.0332 0.0098 -0.0001 -0.0015 -0.0167 -0.0088 ( 50.00%) 0.7071* C 4 s( 36.16%)p 1.76( 63.79%)d 0.00( 0.05%) -0.0001 0.6013 -0.0104 0.0012 -0.2187 -0.0063 -0.7667 -0.0207 0.0254 0.0332 0.0098 0.0001 0.0015 -0.0167 -0.0088 9. (1.97573) BD ( 1) C 3 - H 11 ( 61.79%) 0.7861* C 3 s( 27.32%)p 2.66( 72.63%)d 0.00( 0.05%) -0.0004 0.5224 0.0179 -0.0008 -0.0797 0.0021 -0.4105 0.0086 0.7422 -0.0213 0.0028 -0.0033 -0.0138 -0.0044 0.0151 ( 38.21%) 0.6181* H 11 s(100.00%) 1.0000 0.0019 10. (1.98032) BD ( 1) C 4 - C 5 ( 50.94%) 0.7137* C 4 s( 36.46%)p 1.74( 63.51%)d 0.00( 0.03%) -0.0001 0.6037 -0.0103 -0.0003 0.1096 0.0108 0.4191 0.0339 -0.6680 -0.0020 0.0020 -0.0034 -0.0107 -0.0029 0.0138 ( 49.06%) 0.7004* C 5 s( 38.37%)p 1.61( 61.59%)d 0.00( 0.04%) 0.0001 0.6193 -0.0135 0.0026 -0.2099 0.0018 -0.3642 0.0121 0.6613 0.0418 0.0049 -0.0065 -0.0146 -0.0049 0.0100 11. (1.88895) BD ( 2) C 4 - C 5 ( 51.04%) 0.7144* C 4 s( 0.06%)p99.99( 99.89%)d 0.84( 0.05%) 0.0001 0.0246 -0.0030 -0.0001 0.9657 -0.0188 -0.2557 0.0081 0.0204 -0.0036 0.0028 -0.0213 0.0066 0.0030 -0.0020 ( 48.96%) 0.6997* C 5 s( 0.01%)p99.99( 99.92%)d 6.07( 0.07%) 0.0000 0.0087 -0.0057 -0.0006 0.9433 -0.0196 -0.3066 0.0043 0.1222 0.0007 -0.0116 0.0194 -0.0075 -0.0096 0.0025 12. (1.97573) BD ( 1) C 4 - H 10 ( 61.79%) 0.7861* C 4 s( 27.32%)p 2.66( 72.63%)d 0.00( 0.05%) -0.0004 0.5224 0.0179 -0.0008 0.0797 -0.0021 0.4105 -0.0086 0.7422 -0.0213 0.0028 0.0033 0.0138 -0.0044 0.0151 ( 38.21%) 0.6181* H 10 s(100.00%) 1.0000 0.0019 13. (1.98273) BD ( 1) C 5 - C 6 ( 49.01%) 0.7001* C 5 s( 32.74%)p 2.05( 67.22%)d 0.00( 0.04%) -0.0001 0.5722 -0.0006 0.0002 -0.0248 0.0125 -0.3546 0.0225 -0.7381 -0.0208 0.0013 0.0000 0.0146 -0.0059 0.0127 ( 50.99%) 0.7140* C 6 s( 26.99%)p 2.70( 72.97%)d 0.00( 0.05%) 0.0002 0.5194 -0.0097 0.0005 -0.0192 0.0076 0.3980 0.0235 0.7552 0.0016 -0.0006 -0.0010 0.0151 -0.0033 0.0156 14. (1.98286) BD ( 1) C 5 - H 9 ( 61.35%) 0.7832* C 5 s( 28.83%)p 2.47( 71.11%)d 0.00( 0.06%) -0.0003 0.5368 0.0113 -0.0024 0.2536 -0.0062 0.8039 -0.0112 0.0211 -0.0008 0.0131 0.0007 0.0019 -0.0162 -0.0113 ( 38.65%) 0.6217* H 9 s(100.00%) 1.0000 0.0018 15. (1.96743) BD ( 1) C 6 - H 7 ( 62.23%) 0.7889* C 6 s( 22.47%)p 3.45( 77.46%)d 0.00( 0.07%) -0.0001 0.4739 0.0095 -0.0006 0.8296 -0.0073 -0.2285 0.0103 -0.1842 -0.0111 -0.0105 -0.0059 0.0015 0.0191 -0.0117 ( 37.77%) 0.6146* H 7 s(100.00%) 1.0000 0.0046 16. (1.97832) BD ( 1) C 6 - H 8 ( 62.36%) 0.7897* C 6 s( 23.14%)p 3.32( 76.80%)d 0.00( 0.06%) -0.0001 0.4810 0.0059 -0.0008 -0.2617 0.0137 0.5521 -0.0098 -0.6280 0.0041 -0.0091 0.0085 -0.0194 -0.0071 0.0058 ( 37.64%) 0.6135* H 8 s(100.00%) 1.0000 0.0015 17. (1.99929) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 18. (1.99908) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 19. (1.99889) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 -0.0000 -0.0002 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 20. (1.99889) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0001 0.0000 0.0002 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 21. (1.99908) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 22. (1.99929) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 23. (0.00355) RY*( 1) C 1 s( 0.78%)p99.99( 91.32%)d10.19( 7.90%) 0.0000 -0.0130 0.0870 0.0044 0.0174 0.2586 -0.0149 -0.7914 -0.0188 -0.4682 0.0297 -0.0048 -0.1779 0.1324 -0.1701 24. (0.00141) RY*( 2) C 1 s( 4.59%)p16.30( 74.84%)d 4.48( 20.57%) -0.0000 0.0060 0.2133 0.0191 0.0131 0.8090 -0.0154 0.3055 0.0105 0.0100 -0.1100 0.2494 0.1032 0.3464 0.0269 25. (0.00141) RY*( 3) C 1 s( 1.37%)p65.02( 89.39%)d 6.72( 9.23%) 0.0000 -0.0058 0.1161 -0.0154 -0.0073 -0.0901 -0.0152 0.4860 0.0072 -0.8058 -0.0201 -0.1119 -0.2502 -0.1210 0.0465 26. (0.00041) RY*( 4) C 1 s( 2.64%)p 1.45( 3.82%)d35.40( 93.54%) -0.0000 -0.0005 0.1624 0.0063 0.0096 -0.1929 0.0018 -0.0262 0.0021 -0.0142 -0.4755 0.7435 -0.0776 -0.2684 -0.2801 27. (0.00024) RY*( 5) C 1 s( 64.11%)p 0.07( 4.77%)d 0.49( 31.12%) -0.0000 -0.0014 0.7958 0.0886 0.0019 -0.1937 0.0087 -0.0811 0.0206 -0.0559 0.0480 -0.1256 0.5358 -0.0291 0.0720 28. (0.00009) RY*( 6) C 1 s( 8.17%)p 0.85( 6.96%)d10.39( 84.87%) 29. (0.00004) RY*( 7) C 1 s( 23.84%)p 0.59( 14.13%)d 2.60( 62.04%) 30. (0.00002) RY*( 8) C 1 s( 12.19%)p 0.82( 10.00%)d 6.38( 77.81%) 31. (0.00001) RY*( 9) C 1 s( 81.74%)p 0.05( 3.74%)d 0.18( 14.52%) 32. (0.00000) RY*(10) C 1 s( 0.58%)p 2.13( 1.23%)d99.99( 98.19%) 33. (0.00418) RY*( 1) C 2 s( 0.30%)p99.99( 90.93%)d29.23( 8.77%) 0.0000 -0.0162 0.0500 0.0153 -0.0136 -0.3493 -0.0282 -0.8224 -0.0016 0.3316 -0.1192 0.0325 -0.0490 0.1465 0.2204 34. (0.00236) RY*( 2) C 2 s( 4.87%)p18.10( 88.16%)d 1.43( 6.98%) -0.0000 0.0068 0.2205 0.0065 -0.0154 -0.7721 0.0083 0.1488 0.0302 -0.5120 -0.1048 0.2378 0.0157 0.0104 -0.0431 35. (0.00212) RY*( 3) C 2 s( 3.07%)p29.41( 90.16%)d 2.21( 6.77%) -0.0000 0.0053 0.1745 -0.0135 0.0160 0.3930 -0.0020 -0.4363 0.0317 -0.7454 0.0564 -0.1758 0.1047 0.0133 0.1500 36. (0.00037) RY*( 4) C 2 s( 81.24%)p 0.06( 5.07%)d 0.17( 13.69%) -0.0000 0.0003 0.8849 0.1710 0.0005 0.1215 0.0195 0.0082 0.0030 0.1885 0.1076 -0.0071 -0.2593 -0.0507 -0.2355 37. (0.00017) RY*( 5) C 2 s( 6.34%)p 0.71( 4.53%)d14.06( 89.13%) 0.0000 0.0005 0.1920 0.1629 0.0133 -0.1438 -0.0041 0.0758 -0.0175 0.1354 -0.2254 -0.5351 0.7214 -0.1806 0.0335 38. (0.00013) RY*( 6) C 2 s( 3.77%)p 1.18( 4.44%)d24.35( 91.79%) 0.0000 0.0017 0.0992 0.1669 -0.0125 0.1980 0.0005 -0.0257 -0.0179 0.0639 0.0963 0.6842 0.5837 0.3133 -0.0405 39. (0.00002) RY*( 7) C 2 s( 93.29%)p 0.01( 0.91%)d 0.06( 5.79%) 40. (0.00002) RY*( 8) C 2 s( 0.37%)p 9.17( 3.40%)d99.99( 96.23%) 41. (0.00001) RY*( 9) C 2 s( 3.96%)p 2.02( 7.98%)d22.24( 88.06%) 42. (0.00000) RY*(10) C 2 s( 2.84%)p 1.61( 4.58%)d32.57( 92.58%) 43. (0.00528) RY*( 1) C 3 s( 0.04%)p99.99( 92.41%)d99.99( 7.55%) 0.0000 -0.0068 0.0189 0.0030 -0.0075 -0.1158 -0.0204 -0.4070 0.0290 0.8624 0.0029 0.0434 0.2353 -0.0319 -0.1311 44. (0.00323) RY*( 2) C 3 s( 0.10%)p99.99( 98.39%)d14.44( 1.51%) -0.0000 0.0003 0.0322 0.0025 -0.0171 0.1193 -0.0355 0.8820 -0.0212 0.4355 -0.0786 0.0078 0.0342 0.0167 0.0861 45. (0.00142) RY*( 3) C 3 s( 1.12%)p49.35( 55.20%)d39.06( 43.68%) -0.0000 -0.0003 0.1043 0.0177 -0.0178 -0.7351 0.0133 0.0825 0.0012 -0.0663 -0.5390 -0.1522 0.0305 -0.3461 0.0490 46. (0.00031) RY*( 4) C 3 s( 96.86%)p 0.01( 1.01%)d 0.02( 2.13%) -0.0000 0.0023 0.9809 0.0810 0.0031 0.0814 0.0140 -0.0535 -0.0198 0.0002 0.0344 0.0143 -0.0627 0.0645 0.1087 47. (0.00014) RY*( 5) C 3 s( 0.54%)p 2.65( 1.43%)d99.99( 98.03%) -0.0000 -0.0011 0.0657 0.0330 -0.0065 0.0723 -0.0221 0.0669 -0.0123 0.0629 0.1765 -0.2107 -0.4889 -0.4503 -0.6804 48. (0.00007) RY*( 6) C 3 s( 15.05%)p 2.13( 31.99%)d 3.52( 52.96%) 49. (0.00005) RY*( 7) C 3 s( 50.81%)p 0.11( 5.38%)d 0.86( 43.81%) 50. (0.00001) RY*( 8) C 3 s( 29.34%)p 0.09( 2.66%)d 2.32( 68.00%) 51. (0.00001) RY*( 9) C 3 s( 2.06%)p 3.85( 7.92%)d43.68( 90.02%) 52. (0.00000) RY*(10) C 3 s( 4.06%)p 0.93( 3.79%)d22.70( 92.15%) 53. (0.00528) RY*( 1) C 4 s( 0.04%)p99.99( 92.41%)d99.99( 7.55%) -0.0000 -0.0068 0.0189 0.0030 0.0075 0.1158 0.0204 0.4070 0.0290 0.8624 0.0029 -0.0434 -0.2353 -0.0319 -0.1311 54. (0.00323) RY*( 2) C 4 s( 0.10%)p99.99( 98.39%)d14.44( 1.51%) 0.0000 0.0003 0.0322 0.0025 0.0171 -0.1193 0.0355 -0.8820 -0.0212 0.4355 -0.0786 -0.0078 -0.0342 0.0167 0.0861 55. (0.00142) RY*( 3) C 4 s( 1.12%)p49.35( 55.20%)d39.06( 43.68%) 0.0000 -0.0003 0.1043 0.0177 0.0178 0.7351 -0.0133 -0.0825 0.0012 -0.0663 -0.5390 0.1522 -0.0305 -0.3461 0.0490 56. (0.00031) RY*( 4) C 4 s( 96.86%)p 0.01( 1.01%)d 0.02( 2.13%) 0.0000 0.0023 0.9809 0.0810 -0.0031 -0.0814 -0.0140 0.0535 -0.0198 0.0002 0.0344 -0.0143 0.0627 0.0645 0.1087 57. (0.00014) RY*( 5) C 4 s( 0.54%)p 2.65( 1.43%)d99.99( 98.03%) 0.0000 -0.0011 0.0657 0.0330 0.0065 -0.0723 0.0221 -0.0669 -0.0123 0.0629 0.1765 0.2107 0.4889 -0.4503 -0.6804 58. (0.00007) RY*( 6) C 4 s( 15.05%)p 2.13( 31.99%)d 3.52( 52.96%) 59. (0.00005) RY*( 7) C 4 s( 50.81%)p 0.11( 5.38%)d 0.86( 43.81%) 60. (0.00001) RY*( 8) C 4 s( 29.34%)p 0.09( 2.66%)d 2.32( 68.00%) 61. (0.00001) RY*( 9) C 4 s( 2.06%)p 3.85( 7.92%)d43.68( 90.02%) 62. (0.00000) RY*(10) C 4 s( 4.06%)p 0.93( 3.79%)d22.70( 92.15%) 63. (0.00418) RY*( 1) C 5 s( 0.30%)p99.99( 90.93%)d29.23( 8.77%) -0.0000 -0.0162 0.0500 0.0153 0.0136 0.3493 0.0282 0.8224 -0.0016 0.3316 -0.1192 -0.0325 0.0490 0.1465 0.2204 64. (0.00236) RY*( 2) C 5 s( 4.87%)p18.10( 88.16%)d 1.43( 6.98%) -0.0000 0.0068 0.2205 0.0065 0.0154 0.7721 -0.0083 -0.1488 0.0302 -0.5120 -0.1048 -0.2378 -0.0157 0.0104 -0.0431 65. (0.00212) RY*( 3) C 5 s( 3.07%)p29.41( 90.16%)d 2.21( 6.77%) -0.0000 0.0053 0.1745 -0.0135 -0.0160 -0.3930 0.0020 0.4363 0.0317 -0.7454 0.0564 0.1758 -0.1047 0.0133 0.1500 66. (0.00037) RY*( 4) C 5 s( 81.24%)p 0.06( 5.07%)d 0.17( 13.69%) -0.0000 0.0003 0.8849 0.1710 -0.0005 -0.1215 -0.0195 -0.0082 0.0030 0.1885 0.1076 0.0071 0.2593 -0.0507 -0.2355 67. (0.00017) RY*( 5) C 5 s( 6.34%)p 0.71( 4.53%)d14.06( 89.13%) 0.0000 0.0005 0.1920 0.1629 -0.0133 0.1438 0.0041 -0.0758 -0.0175 0.1354 -0.2254 0.5351 -0.7214 -0.1806 0.0335 68. (0.00013) RY*( 6) C 5 s( 3.77%)p 1.18( 4.44%)d24.35( 91.79%) 0.0000 0.0017 0.0992 0.1669 0.0125 -0.1980 -0.0005 0.0257 -0.0179 0.0639 0.0963 -0.6842 -0.5837 0.3133 -0.0405 69. (0.00002) RY*( 7) C 5 s( 93.29%)p 0.01( 0.91%)d 0.06( 5.79%) 70. (0.00002) RY*( 8) C 5 s( 0.37%)p 9.17( 3.40%)d99.99( 96.23%) 71. (0.00001) RY*( 9) C 5 s( 3.96%)p 2.02( 7.98%)d22.24( 88.06%) 72. (0.00000) RY*(10) C 5 s( 2.84%)p 1.61( 4.58%)d32.57( 92.58%) 73. (0.00355) RY*( 1) C 6 s( 0.78%)p99.99( 91.32%)d10.19( 7.90%) 0.0000 -0.0130 0.0870 0.0044 -0.0174 -0.2586 0.0149 0.7914 -0.0188 -0.4682 0.0297 0.0048 0.1779 0.1324 -0.1701 74. (0.00141) RY*( 2) C 6 s( 4.59%)p16.30( 74.84%)d 4.48( 20.57%) -0.0000 0.0060 0.2133 0.0191 -0.0131 -0.8090 0.0154 -0.3055 0.0105 0.0100 -0.1100 -0.2494 -0.1032 0.3464 0.0269 75. (0.00141) RY*( 3) C 6 s( 1.37%)p65.02( 89.39%)d 6.72( 9.23%) 0.0000 -0.0058 0.1161 -0.0154 0.0073 0.0901 0.0152 -0.4860 0.0072 -0.8058 -0.0201 0.1119 0.2502 -0.1210 0.0465 76. (0.00041) RY*( 4) C 6 s( 2.64%)p 1.45( 3.82%)d35.40( 93.54%) -0.0000 -0.0005 0.1624 0.0063 -0.0096 0.1929 -0.0018 0.0262 0.0021 -0.0142 -0.4755 -0.7435 0.0776 -0.2684 -0.2801 77. (0.00024) RY*( 5) C 6 s( 64.11%)p 0.07( 4.77%)d 0.49( 31.12%) -0.0000 -0.0014 0.7958 0.0886 -0.0019 0.1937 -0.0087 0.0811 0.0206 -0.0559 0.0480 0.1256 -0.5358 -0.0291 0.0720 78. (0.00009) RY*( 6) C 6 s( 8.17%)p 0.85( 6.96%)d10.39( 84.87%) 79. (0.00004) RY*( 7) C 6 s( 23.84%)p 0.59( 14.13%)d 2.60( 62.04%) 80. (0.00002) RY*( 8) C 6 s( 12.19%)p 0.82( 10.00%)d 6.38( 77.81%) 81. (0.00001) RY*( 9) C 6 s( 81.74%)p 0.05( 3.74%)d 0.18( 14.52%) 82. (0.00000) RY*(10) C 6 s( 0.58%)p 2.13( 1.23%)d99.99( 98.19%) 83. (0.00212) RY*( 1) H 7 s(100.00%) -0.0046 1.0000 84. (0.00112) RY*( 1) H 8 s(100.00%) -0.0015 1.0000 85. (0.00093) RY*( 1) H 9 s(100.00%) -0.0018 1.0000 86. (0.00114) RY*( 1) H 10 s(100.00%) -0.0019 1.0000 87. (0.00114) RY*( 1) H 11 s(100.00%) -0.0019 1.0000 88. (0.00093) RY*( 1) H 12 s(100.00%) -0.0018 1.0000 89. (0.00112) RY*( 1) H 13 s(100.00%) -0.0015 1.0000 90. (0.00212) RY*( 1) H 14 s(100.00%) -0.0046 1.0000 91. (0.01670) BD*( 1) C 1 - C 2 ( 49.01%) 0.7001* C 1 s( 26.99%)p 2.70( 72.97%)d 0.00( 0.05%) 0.0002 0.5194 -0.0097 0.0005 0.0192 -0.0076 -0.3980 -0.0235 0.7552 0.0016 -0.0006 0.0010 -0.0151 -0.0033 0.0156 ( 50.99%) -0.7140* C 2 s( 32.74%)p 2.05( 67.22%)d 0.00( 0.04%) -0.0001 0.5722 -0.0006 0.0002 0.0248 -0.0125 0.3546 -0.0225 -0.7381 -0.0208 0.0013 -0.0000 -0.0146 -0.0059 0.0127 92. (0.01208) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 27.40%)p 2.65( 72.55%)d 0.00( 0.04%) 0.0001 0.5234 -0.0085 0.0012 0.4918 0.0065 0.6951 0.0046 -0.0058 -0.0213 0.0168 0.0010 0.0016 -0.0052 -0.0099 ( 50.00%) -0.7071* C 6 s( 27.40%)p 2.65( 72.55%)d 0.00( 0.04%) 0.0001 0.5234 -0.0085 0.0012 -0.4918 -0.0065 -0.6951 -0.0046 -0.0058 -0.0213 0.0168 -0.0010 -0.0016 -0.0052 -0.0099 93. (0.01109) BD*( 1) C 1 - H 13 ( 37.64%) 0.6135* C 1 s( 23.14%)p 3.32( 76.80%)d 0.00( 0.06%) -0.0001 0.4810 0.0059 -0.0008 0.2617 -0.0137 -0.5521 0.0098 -0.6280 0.0041 -0.0091 -0.0085 0.0194 -0.0071 0.0058 ( 62.36%) -0.7897* H 13 s(100.00%) 1.0000 0.0015 94. (0.02059) BD*( 1) C 1 - H 14 ( 37.77%) 0.6146* C 1 s( 22.47%)p 3.45( 77.46%)d 0.00( 0.07%) -0.0001 0.4739 0.0095 -0.0006 -0.8296 0.0073 0.2285 -0.0103 -0.1842 -0.0111 -0.0105 0.0059 -0.0015 0.0191 -0.0117 ( 62.23%) -0.7889* H 14 s(100.00%) 1.0000 0.0046 95. (0.01742) BD*( 1) C 2 - C 3 ( 50.94%) 0.7137* C 2 s( 38.37%)p 1.61( 61.59%)d 0.00( 0.04%) 0.0001 0.6193 -0.0135 0.0026 0.2099 -0.0018 0.3642 -0.0121 0.6613 0.0418 0.0049 0.0065 0.0146 -0.0049 0.0100 ( 49.06%) -0.7004* C 3 s( 36.46%)p 1.74( 63.51%)d 0.00( 0.03%) -0.0001 0.6037 -0.0103 -0.0003 -0.1096 -0.0108 -0.4191 -0.0339 -0.6680 -0.0020 0.0020 0.0034 0.0107 -0.0029 0.0138 96. (0.12070) BD*( 2) C 2 - C 3 ( 51.04%) 0.7144* C 2 s( 0.01%)p99.99( 99.92%)d 6.07( 0.07%) -0.0000 -0.0087 0.0057 0.0006 0.9433 -0.0196 -0.3066 0.0043 -0.1222 -0.0007 0.0116 0.0194 -0.0075 0.0096 -0.0025 ( 48.96%) -0.6997* C 3 s( 0.06%)p99.99( 99.89%)d 0.84( 0.05%) -0.0001 -0.0246 0.0030 0.0001 0.9657 -0.0188 -0.2557 0.0081 -0.0204 0.0036 -0.0028 -0.0213 0.0066 -0.0030 0.0020 97. (0.01267) BD*( 1) C 2 - H 12 ( 38.65%) 0.6217* C 2 s( 28.83%)p 2.47( 71.11%)d 0.00( 0.06%) -0.0003 0.5368 0.0113 -0.0024 -0.2536 0.0062 -0.8039 0.0112 0.0211 -0.0008 0.0131 -0.0007 -0.0019 -0.0162 -0.0113 ( 61.35%) -0.7832* H 12 s(100.00%) 1.0000 0.0018 98. (0.02144) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 36.16%)p 1.76( 63.79%)d 0.00( 0.05%) -0.0001 0.6013 -0.0104 0.0012 0.2187 0.0063 0.7667 0.0207 0.0254 0.0332 0.0098 -0.0001 -0.0015 -0.0167 -0.0088 ( 50.00%) -0.7071* C 4 s( 36.16%)p 1.76( 63.79%)d 0.00( 0.05%) -0.0001 0.6013 -0.0104 0.0012 -0.2187 -0.0063 -0.7667 -0.0207 0.0254 0.0332 0.0098 0.0001 0.0015 -0.0167 -0.0088 99. (0.01798) BD*( 1) C 3 - H 11 ( 38.21%) 0.6181* C 3 s( 27.32%)p 2.66( 72.63%)d 0.00( 0.05%) 0.0004 -0.5224 -0.0179 0.0008 0.0797 -0.0021 0.4105 -0.0086 -0.7422 0.0213 -0.0028 0.0033 0.0138 0.0044 -0.0151 ( 61.79%) -0.7861* H 11 s(100.00%) -1.0000 -0.0019 100. (0.01742) BD*( 1) C 4 - C 5 ( 49.06%) 0.7004* C 4 s( 36.46%)p 1.74( 63.51%)d 0.00( 0.03%) 0.0001 -0.6037 0.0103 0.0003 -0.1096 -0.0108 -0.4191 -0.0339 0.6680 0.0020 -0.0020 0.0034 0.0107 0.0029 -0.0138 ( 50.94%) -0.7137* C 5 s( 38.37%)p 1.61( 61.59%)d 0.00( 0.04%) -0.0001 -0.6193 0.0135 -0.0026 0.2099 -0.0018 0.3642 -0.0121 -0.6613 -0.0418 -0.0049 0.0065 0.0146 0.0049 -0.0100 101. (0.12070) BD*( 2) C 4 - C 5 ( 48.96%) 0.6997* C 4 s( 0.06%)p99.99( 99.89%)d 0.84( 0.05%) -0.0001 -0.0246 0.0030 0.0001 -0.9657 0.0188 0.2557 -0.0081 -0.0204 0.0036 -0.0028 0.0213 -0.0066 -0.0030 0.0020 ( 51.04%) -0.7144* C 5 s( 0.01%)p99.99( 99.92%)d 6.07( 0.07%) -0.0000 -0.0087 0.0057 0.0006 -0.9433 0.0196 0.3066 -0.0043 -0.1222 -0.0007 0.0116 -0.0194 0.0075 0.0096 -0.0025 102. (0.01798) BD*( 1) C 4 - H 10 ( 38.21%) 0.6181* C 4 s( 27.32%)p 2.66( 72.63%)d 0.00( 0.05%) 0.0004 -0.5224 -0.0179 0.0008 -0.0797 0.0021 -0.4105 0.0086 -0.7422 0.0213 -0.0028 -0.0033 -0.0138 0.0044 -0.0151 ( 61.79%) -0.7861* H 10 s(100.00%) -1.0000 -0.0019 103. (0.01670) BD*( 1) C 5 - C 6 ( 50.99%) 0.7140* C 5 s( 32.74%)p 2.05( 67.22%)d 0.00( 0.04%) -0.0001 0.5722 -0.0006 0.0002 -0.0248 0.0125 -0.3546 0.0225 -0.7381 -0.0208 0.0013 0.0000 0.0146 -0.0059 0.0127 ( 49.01%) -0.7001* C 6 s( 26.99%)p 2.70( 72.97%)d 0.00( 0.05%) 0.0002 0.5194 -0.0097 0.0005 -0.0192 0.0076 0.3980 0.0235 0.7552 0.0016 -0.0006 -0.0010 0.0151 -0.0033 0.0156 104. (0.01267) BD*( 1) C 5 - H 9 ( 38.65%) 0.6217* C 5 s( 28.83%)p 2.47( 71.11%)d 0.00( 0.06%) 0.0003 -0.5368 -0.0113 0.0024 -0.2536 0.0062 -0.8039 0.0112 -0.0211 0.0008 -0.0131 -0.0007 -0.0019 0.0162 0.0113 ( 61.35%) -0.7832* H 9 s(100.00%) -1.0000 -0.0018 105. (0.02059) BD*( 1) C 6 - H 7 ( 37.77%) 0.6146* C 6 s( 22.47%)p 3.45( 77.46%)d 0.00( 0.07%) 0.0001 -0.4739 -0.0095 0.0006 -0.8296 0.0073 0.2285 -0.0103 0.1842 0.0111 0.0105 0.0059 -0.0015 -0.0191 0.0117 ( 62.23%) -0.7889* H 7 s(100.00%) -1.0000 -0.0046 106. (0.01109) BD*( 1) C 6 - H 8 ( 37.64%) 0.6135* C 6 s( 23.14%)p 3.32( 76.80%)d 0.00( 0.06%) 0.0001 -0.4810 -0.0059 0.0008 0.2617 -0.0137 -0.5521 0.0098 0.6280 -0.0041 0.0091 -0.0085 0.0194 0.0071 -0.0058 ( 62.36%) -0.7897* H 8 s(100.00%) -1.0000 -0.0015 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 27.0 270.0 29.1 271.6 2.3 156.3 87.9 3.4 2. BD ( 1) C 1 - C 6 90.0 54.2 91.8 54.5 1.8 91.8 234.5 1.8 4. BD ( 1) C 1 - H 14 101.4 165.1 102.9 165.1 1.5 -- -- -- 5. BD ( 1) C 2 - C 3 32.0 68.0 30.2 59.4 4.8 145.0 255.1 4.9 6. BD ( 2) C 2 - C 3 32.0 68.0 82.8 161.9 85.9 89.0 165.4 86.9 7. BD ( 1) C 2 - H 12 87.8 251.8 88.6 252.7 1.2 -- -- -- 8. BD ( 1) C 3 - C 4 90.0 74.3 85.9 74.1 4.1 85.9 254.1 4.1 9. BD ( 1) C 3 - H 11 29.2 256.9 29.6 259.1 1.1 -- -- -- 10. BD ( 1) C 4 - C 5 148.0 68.0 145.0 75.1 4.9 30.2 239.4 4.8 11. BD ( 2) C 4 - C 5 148.0 68.0 89.0 345.4 86.9 82.8 341.9 85.9 12. BD ( 1) C 4 - H 10 29.2 76.9 29.6 79.1 1.1 -- -- -- 13. BD ( 1) C 5 - C 6 153.0 270.0 156.3 267.9 3.4 29.1 91.6 2.3 14. BD ( 1) C 5 - H 9 87.8 71.8 88.6 72.7 1.2 -- -- -- 15. BD ( 1) C 6 - H 7 101.4 345.1 102.9 345.1 1.5 -- -- -- 96. BD*( 2) C 2 - C 3 32.0 68.0 82.8 161.9 85.9 89.0 165.4 86.9 101. BD*( 2) C 4 - C 5 148.0 68.0 89.0 345.4 86.9 82.8 341.9 85.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 43. RY*( 1) C 3 0.57 1.88 0.029 1. BD ( 1) C 1 - C 2 / 44. RY*( 2) C 3 1.73 1.32 0.043 1. BD ( 1) C 1 - C 2 / 75. RY*( 3) C 6 0.53 1.37 0.024 1. BD ( 1) C 1 - C 2 / 92. BD*( 1) C 1 - C 6 0.66 1.00 0.023 1. BD ( 1) C 1 - C 2 / 93. BD*( 1) C 1 - H 13 0.62 1.04 0.023 1. BD ( 1) C 1 - C 2 / 95. BD*( 1) C 2 - C 3 2.02 1.28 0.046 1. BD ( 1) C 1 - C 2 / 99. BD*( 1) C 3 - H 11 3.20 1.06 0.052 1. BD ( 1) C 1 - C 2 /106. BD*( 1) C 6 - H 8 1.55 1.04 0.036 2. BD ( 1) C 1 - C 6 / 34. RY*( 2) C 2 0.69 1.33 0.027 2. BD ( 1) C 1 - C 6 / 64. RY*( 2) C 5 0.69 1.33 0.027 2. BD ( 1) C 1 - C 6 / 91. BD*( 1) C 1 - C 2 0.83 1.03 0.026 2. BD ( 1) C 1 - C 6 / 94. BD*( 1) C 1 - H 14 0.51 1.01 0.020 2. BD ( 1) C 1 - C 6 / 97. BD*( 1) C 2 - H 12 2.18 1.05 0.043 2. BD ( 1) C 1 - C 6 /103. BD*( 1) C 5 - C 6 0.83 1.03 0.026 2. BD ( 1) C 1 - C 6 /104. BD*( 1) C 5 - H 9 2.18 1.05 0.043 2. BD ( 1) C 1 - C 6 /105. BD*( 1) C 6 - H 7 0.51 1.01 0.020 3. BD ( 1) C 1 - H 13 / 95. BD*( 1) C 2 - C 3 2.41 1.16 0.047 3. BD ( 1) C 1 - H 13 / 96. BD*( 2) C 2 - C 3 1.57 0.55 0.027 3. BD ( 1) C 1 - H 13 /103. BD*( 1) C 5 - C 6 2.63 0.92 0.044 4. BD ( 1) C 1 - H 14 / 35. RY*( 3) C 2 0.68 1.24 0.026 4. BD ( 1) C 1 - H 14 / 73. RY*( 1) C 6 0.87 1.44 0.032 4. BD ( 1) C 1 - H 14 / 95. BD*( 1) C 2 - C 3 0.66 1.16 0.025 4. BD ( 1) C 1 - H 14 / 96. BD*( 2) C 2 - C 3 5.10 0.55 0.048 4. BD ( 1) C 1 - H 14 /105. BD*( 1) C 6 - H 7 2.39 0.90 0.042 5. BD ( 1) C 2 - C 3 / 23. RY*( 1) C 1 0.81 1.68 0.033 5. BD ( 1) C 2 - C 3 / 53. RY*( 1) C 4 0.95 1.98 0.039 5. BD ( 1) C 2 - C 3 / 54. RY*( 2) C 4 1.47 1.43 0.041 5. BD ( 1) C 2 - C 3 / 91. BD*( 1) C 1 - C 2 1.40 1.15 0.036 5. BD ( 1) C 2 - C 3 / 93. BD*( 1) C 1 - H 13 0.67 1.14 0.025 5. BD ( 1) C 2 - C 3 / 97. BD*( 1) C 2 - H 12 1.25 1.17 0.034 5. BD ( 1) C 2 - C 3 / 98. BD*( 1) C 3 - C 4 4.70 1.39 0.072 5. BD ( 1) C 2 - C 3 / 99. BD*( 1) C 3 - H 11 1.62 1.16 0.039 5. BD ( 1) C 2 - C 3 /102. BD*( 1) C 4 - H 10 2.90 1.16 0.052 6. BD ( 2) C 2 - C 3 / 55. RY*( 3) C 4 1.74 1.48 0.046 6. BD ( 2) C 2 - C 3 / 93. BD*( 1) C 1 - H 13 1.47 0.68 0.029 6. BD ( 2) C 2 - C 3 / 94. BD*( 1) C 1 - H 14 2.78 0.68 0.040 6. BD ( 2) C 2 - C 3 /101. BD*( 2) C 4 - C 5 20.34 0.32 0.072 7. BD ( 1) C 2 - H 12 / 43. RY*( 1) C 3 1.26 1.77 0.042 7. BD ( 1) C 2 - H 12 / 92. BD*( 1) C 1 - C 6 2.32 0.89 0.041 7. BD ( 1) C 2 - H 12 / 95. BD*( 1) C 2 - C 3 1.19 1.18 0.033 7. BD ( 1) C 2 - H 12 / 98. BD*( 1) C 3 - C 4 4.70 1.18 0.066 8. BD ( 1) C 3 - C 4 / 33. RY*( 1) C 2 1.52 1.94 0.049 8. BD ( 1) C 3 - C 4 / 34. RY*( 2) C 2 0.55 1.46 0.025 8. BD ( 1) C 3 - C 4 / 63. RY*( 1) C 5 1.52 1.94 0.049 8. BD ( 1) C 3 - C 4 / 64. RY*( 2) C 5 0.55 1.46 0.025 8. BD ( 1) C 3 - C 4 / 95. BD*( 1) C 2 - C 3 4.40 1.39 0.070 8. BD ( 1) C 3 - C 4 / 97. BD*( 1) C 2 - H 12 2.42 1.18 0.048 8. BD ( 1) C 3 - C 4 / 99. BD*( 1) C 3 - H 11 1.35 1.17 0.036 8. BD ( 1) C 3 - C 4 /100. BD*( 1) C 4 - C 5 4.40 1.39 0.070 8. BD ( 1) C 3 - C 4 /102. BD*( 1) C 4 - H 10 1.35 1.17 0.036 8. BD ( 1) C 3 - C 4 /104. BD*( 1) C 5 - H 9 2.42 1.18 0.048 9. BD ( 1) C 3 - H 11 / 33. RY*( 1) C 2 1.20 1.72 0.041 9. BD ( 1) C 3 - H 11 / 53. RY*( 1) C 4 1.16 1.77 0.041 9. BD ( 1) C 3 - H 11 / 91. BD*( 1) C 1 - C 2 5.19 0.93 0.062 9. BD ( 1) C 3 - H 11 / 95. BD*( 1) C 2 - C 3 1.48 1.17 0.037 9. BD ( 1) C 3 - H 11 / 98. BD*( 1) C 3 - C 4 0.97 1.17 0.030 9. BD ( 1) C 3 - H 11 /100. BD*( 1) C 4 - C 5 4.56 1.17 0.065 10. BD ( 1) C 4 - C 5 / 43. RY*( 1) C 3 0.95 1.98 0.039 10. BD ( 1) C 4 - C 5 / 44. RY*( 2) C 3 1.47 1.43 0.041 10. BD ( 1) C 4 - C 5 / 73. RY*( 1) C 6 0.81 1.68 0.033 10. BD ( 1) C 4 - C 5 / 98. BD*( 1) C 3 - C 4 4.70 1.39 0.072 10. BD ( 1) C 4 - C 5 / 99. BD*( 1) C 3 - H 11 2.90 1.16 0.052 10. BD ( 1) C 4 - C 5 /102. BD*( 1) C 4 - H 10 1.62 1.16 0.039 10. BD ( 1) C 4 - C 5 /103. BD*( 1) C 5 - C 6 1.40 1.15 0.036 10. BD ( 1) C 4 - C 5 /104. BD*( 1) C 5 - H 9 1.25 1.17 0.034 10. BD ( 1) C 4 - C 5 /106. BD*( 1) C 6 - H 8 0.67 1.14 0.025 11. BD ( 2) C 4 - C 5 / 45. RY*( 3) C 3 1.74 1.48 0.046 11. BD ( 2) C 4 - C 5 / 96. BD*( 2) C 2 - C 3 20.34 0.32 0.072 11. BD ( 2) C 4 - C 5 /105. BD*( 1) C 6 - H 7 2.78 0.68 0.040 11. BD ( 2) C 4 - C 5 /106. BD*( 1) C 6 - H 8 1.47 0.68 0.029 12. BD ( 1) C 4 - H 10 / 43. RY*( 1) C 3 1.16 1.77 0.041 12. BD ( 1) C 4 - H 10 / 63. RY*( 1) C 5 1.20 1.72 0.041 12. BD ( 1) C 4 - H 10 / 95. BD*( 1) C 2 - C 3 4.56 1.17 0.065 12. BD ( 1) C 4 - H 10 / 98. BD*( 1) C 3 - C 4 0.97 1.17 0.030 12. BD ( 1) C 4 - H 10 /100. BD*( 1) C 4 - C 5 1.48 1.17 0.037 12. BD ( 1) C 4 - H 10 /103. BD*( 1) C 5 - C 6 5.19 0.93 0.062 13. BD ( 1) C 5 - C 6 / 25. RY*( 3) C 1 0.53 1.37 0.024 13. BD ( 1) C 5 - C 6 / 53. RY*( 1) C 4 0.57 1.88 0.029 13. BD ( 1) C 5 - C 6 / 54. RY*( 2) C 4 1.73 1.32 0.043 13. BD ( 1) C 5 - C 6 / 92. BD*( 1) C 1 - C 6 0.66 1.00 0.023 13. BD ( 1) C 5 - C 6 / 93. BD*( 1) C 1 - H 13 1.55 1.04 0.036 13. BD ( 1) C 5 - C 6 /100. BD*( 1) C 4 - C 5 2.02 1.28 0.046 13. BD ( 1) C 5 - C 6 /102. BD*( 1) C 4 - H 10 3.20 1.06 0.052 13. BD ( 1) C 5 - C 6 /106. BD*( 1) C 6 - H 8 0.62 1.04 0.023 14. BD ( 1) C 5 - H 9 / 53. RY*( 1) C 4 1.26 1.77 0.042 14. BD ( 1) C 5 - H 9 / 92. BD*( 1) C 1 - C 6 2.32 0.89 0.041 14. BD ( 1) C 5 - H 9 / 98. BD*( 1) C 3 - C 4 4.70 1.18 0.066 14. BD ( 1) C 5 - H 9 /100. BD*( 1) C 4 - C 5 1.19 1.18 0.033 15. BD ( 1) C 6 - H 7 / 23. RY*( 1) C 1 0.87 1.44 0.032 15. BD ( 1) C 6 - H 7 / 65. RY*( 3) C 5 0.68 1.24 0.026 15. BD ( 1) C 6 - H 7 / 94. BD*( 1) C 1 - H 14 2.39 0.90 0.042 15. BD ( 1) C 6 - H 7 /100. BD*( 1) C 4 - C 5 0.66 1.16 0.025 15. BD ( 1) C 6 - H 7 /101. BD*( 2) C 4 - C 5 5.10 0.55 0.048 16. BD ( 1) C 6 - H 8 / 91. BD*( 1) C 1 - C 2 2.63 0.92 0.044 16. BD ( 1) C 6 - H 8 /100. BD*( 1) C 4 - C 5 2.41 1.16 0.047 16. BD ( 1) C 6 - H 8 /101. BD*( 2) C 4 - C 5 1.57 0.55 0.027 17. CR ( 1) C 1 / 95. BD*( 1) C 2 - C 3 0.54 10.73 0.068 18. CR ( 1) C 2 / 25. RY*( 3) C 1 1.30 10.80 0.106 18. CR ( 1) C 2 / 44. RY*( 2) C 3 1.92 10.76 0.128 18. CR ( 1) C 2 / 95. BD*( 1) C 2 - C 3 0.89 10.72 0.088 18. CR ( 1) C 2 / 98. BD*( 1) C 3 - C 4 1.10 10.72 0.097 18. CR ( 1) C 2 / 99. BD*( 1) C 3 - H 11 0.79 10.49 0.082 19. CR ( 1) C 3 / 34. RY*( 2) C 2 1.04 10.75 0.095 19. CR ( 1) C 3 / 35. RY*( 3) C 2 1.80 10.77 0.124 19. CR ( 1) C 3 / 54. RY*( 2) C 4 1.93 10.73 0.129 19. CR ( 1) C 3 / 56. RY*( 4) C 4 0.60 11.17 0.073 19. CR ( 1) C 3 / 91. BD*( 1) C 1 - C 2 0.88 10.45 0.086 19. CR ( 1) C 3 / 95. BD*( 1) C 2 - C 3 0.71 10.69 0.078 19. CR ( 1) C 3 / 97. BD*( 1) C 2 - H 12 0.72 10.47 0.078 19. CR ( 1) C 3 / 98. BD*( 1) C 3 - C 4 0.57 10.69 0.070 19. CR ( 1) C 3 /100. BD*( 1) C 4 - C 5 0.96 10.69 0.091 19. CR ( 1) C 3 /102. BD*( 1) C 4 - H 10 0.78 10.46 0.081 20. CR ( 1) C 4 / 44. RY*( 2) C 3 1.93 10.73 0.129 20. CR ( 1) C 4 / 46. RY*( 4) C 3 0.60 11.17 0.073 20. CR ( 1) C 4 / 64. RY*( 2) C 5 1.04 10.75 0.095 20. CR ( 1) C 4 / 65. RY*( 3) C 5 1.80 10.77 0.124 20. CR ( 1) C 4 / 95. BD*( 1) C 2 - C 3 0.96 10.69 0.091 20. CR ( 1) C 4 / 98. BD*( 1) C 3 - C 4 0.57 10.69 0.070 20. CR ( 1) C 4 / 99. BD*( 1) C 3 - H 11 0.78 10.46 0.081 20. CR ( 1) C 4 /100. BD*( 1) C 4 - C 5 0.71 10.69 0.078 20. CR ( 1) C 4 /103. BD*( 1) C 5 - C 6 0.88 10.45 0.086 20. CR ( 1) C 4 /104. BD*( 1) C 5 - H 9 0.72 10.47 0.078 21. CR ( 1) C 5 / 54. RY*( 2) C 4 1.92 10.76 0.128 21. CR ( 1) C 5 / 75. RY*( 3) C 6 1.30 10.80 0.106 21. CR ( 1) C 5 / 98. BD*( 1) C 3 - C 4 1.10 10.72 0.097 21. CR ( 1) C 5 /100. BD*( 1) C 4 - C 5 0.89 10.72 0.088 21. CR ( 1) C 5 /102. BD*( 1) C 4 - H 10 0.79 10.49 0.082 22. CR ( 1) C 6 /100. BD*( 1) C 4 - C 5 0.54 10.73 0.068 96. BD*( 2) C 2 - C 3 / 94. BD*( 1) C 1 - H 14 0.60 0.35 0.049 101. BD*( 2) C 4 - C 5 /105. BD*( 1) C 6 - H 7 0.60 0.35 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8) 1. BD ( 1) C 1 - C 2 1.98273 -0.60567 99(v),95(g),44(v),106(v) 92(g),93(g),43(v),75(v) 2. BD ( 1) C 1 - C 6 1.98435 -0.58720 97(v),104(v),91(g),103(g) 34(v),64(v),94(g),105(g) 3. BD ( 1) C 1 - H 13 1.97832 -0.48067 103(v),95(v),96(v) 4. BD ( 1) C 1 - H 14 1.96743 -0.47722 96(v),105(v),73(v),35(v) 95(v) 5. BD ( 1) C 2 - C 3 1.98032 -0.70895 98(g),102(v),99(g),54(v) 91(g),97(g),53(v),23(v) 93(v) 6. BD ( 2) C 2 - C 3 1.88895 -0.24915 101(v),94(v),55(v),93(v) 7. BD ( 1) C 2 - H 12 1.98286 -0.49689 98(v),92(v),43(v),95(g) 8. BD ( 1) C 3 - C 4 1.97585 -0.71447 95(g),100(g),97(v),104(v) 33(v),63(v),99(g),102(g) 34(v),64(v) 9. BD ( 1) C 3 - H 11 1.97573 -0.49134 91(v),100(v),95(g),33(v) 53(v),98(g) 10. BD ( 1) C 4 - C 5 1.98032 -0.70895 98(g),99(v),102(g),44(v) 103(g),104(g),43(v),73(v) 106(v) 11. BD ( 2) C 4 - C 5 1.88895 -0.24915 96(v),105(v),45(v),106(v) 12. BD ( 1) C 4 - H 10 1.97573 -0.49134 103(v),95(v),100(g),63(v) 43(v),98(g) 13. BD ( 1) C 5 - C 6 1.98273 -0.60567 102(v),100(g),54(v),93(v) 92(g),106(g),53(v),25(v) 14. BD ( 1) C 5 - H 9 1.98286 -0.49689 98(v),92(v),53(v),100(g) 15. BD ( 1) C 6 - H 7 1.96743 -0.47722 101(v),94(v),23(v),65(v) 100(v) 16. BD ( 1) C 6 - H 8 1.97832 -0.48067 91(v),100(v),101(v) 17. CR ( 1) C 1 1.99929 -10.05275 95(v) 18. CR ( 1) C 2 1.99908 -10.03644 44(v),25(v),98(v),95(g) 99(v) 19. CR ( 1) C 3 1.99889 -10.00647 54(v),35(v),34(v),100(v) 91(v),102(v),97(v),95(g) 56(v),98(g) 20. CR ( 1) C 4 1.99889 -10.00647 44(v),65(v),64(v),95(v) 103(v),99(v),104(v),100(g) 46(v),98(g) 21. CR ( 1) C 5 1.99908 -10.03644 54(v),75(v),98(v),100(g) 102(v) 22. CR ( 1) C 6 1.99929 -10.05275 100(v) 23. RY*( 1) C 1 0.00355 0.96737 24. RY*( 2) C 1 0.00141 1.03490 25. RY*( 3) C 1 0.00141 0.76095 26. RY*( 4) C 1 0.00041 1.84075 27. RY*( 5) C 1 0.00024 1.64012 28. RY*( 6) C 1 0.00009 2.07675 29. RY*( 7) C 1 0.00004 2.11570 30. RY*( 8) C 1 0.00002 2.08380 31. RY*( 9) C 1 0.00001 3.74138 32. RY*( 10) C 1 0.00000 2.04190 33. RY*( 1) C 2 0.00418 1.22393 34. RY*( 2) C 2 0.00236 0.74267 35. RY*( 3) C 2 0.00212 0.75998 36. RY*( 4) C 2 0.00037 1.19214 37. RY*( 5) C 2 0.00017 2.01696 38. RY*( 6) C 2 0.00013 2.13266 39. RY*( 7) C 2 0.00002 4.05491 40. RY*( 8) C 2 0.00002 2.10886 41. RY*( 9) C 2 0.00001 2.22991 42. RY*( 10) C 2 0.00000 1.89787 43. RY*( 1) C 3 0.00528 1.27381 44. RY*( 2) C 3 0.00323 0.71864 45. RY*( 3) C 3 0.00142 1.22597 46. RY*( 4) C 3 0.00031 1.16169 47. RY*( 5) C 3 0.00014 2.42354 48. RY*( 6) C 3 0.00007 1.93272 49. RY*( 7) C 3 0.00005 3.14995 50. RY*( 8) C 3 0.00001 2.66128 51. RY*( 9) C 3 0.00001 2.18699 52. RY*( 10) C 3 0.00000 1.96967 53. RY*( 1) C 4 0.00528 1.27381 54. RY*( 2) C 4 0.00323 0.71864 55. RY*( 3) C 4 0.00142 1.22597 56. RY*( 4) C 4 0.00031 1.16169 57. RY*( 5) C 4 0.00014 2.42354 58. RY*( 6) C 4 0.00007 1.93272 59. RY*( 7) C 4 0.00005 3.14995 60. RY*( 8) C 4 0.00001 2.66128 61. RY*( 9) C 4 0.00001 2.18699 62. RY*( 10) C 4 0.00000 1.96967 63. RY*( 1) C 5 0.00418 1.22393 64. RY*( 2) C 5 0.00236 0.74267 65. RY*( 3) C 5 0.00212 0.75998 66. RY*( 4) C 5 0.00037 1.19214 67. RY*( 5) C 5 0.00017 2.01696 68. RY*( 6) C 5 0.00013 2.13266 69. RY*( 7) C 5 0.00002 4.05491 70. RY*( 8) C 5 0.00002 2.10886 71. RY*( 9) C 5 0.00001 2.22991 72. RY*( 10) C 5 0.00000 1.89787 73. RY*( 1) C 6 0.00355 0.96737 74. RY*( 2) C 6 0.00141 1.03490 75. RY*( 3) C 6 0.00141 0.76095 76. RY*( 4) C 6 0.00041 1.84075 77. RY*( 5) C 6 0.00024 1.64012 78. RY*( 6) C 6 0.00009 2.07675 79. RY*( 7) C 6 0.00004 2.11570 80. RY*( 8) C 6 0.00002 2.08380 81. RY*( 9) C 6 0.00001 3.74138 82. RY*( 10) C 6 0.00000 2.04190 83. RY*( 1) H 7 0.00212 0.66479 84. RY*( 1) H 8 0.00112 0.65352 85. RY*( 1) H 9 0.00093 0.60103 86. RY*( 1) H 10 0.00114 0.59088 87. RY*( 1) H 11 0.00114 0.59088 88. RY*( 1) H 12 0.00093 0.60103 89. RY*( 1) H 13 0.00112 0.65352 90. RY*( 1) H 14 0.00212 0.66479 91. BD*( 1) C 1 - C 2 0.01670 0.44039 92. BD*( 1) C 1 - C 6 0.01208 0.39528 93. BD*( 1) C 1 - H 13 0.01109 0.42990 94. BD*( 1) C 1 - H 14 0.02059 0.42631 95. BD*( 1) C 2 - C 3 0.01742 0.67922 96. BD*( 2) C 2 - C 3 0.12070 0.07212 101(v),94(v) 97. BD*( 1) C 2 - H 12 0.01267 0.46332 98. BD*( 1) C 3 - C 4 0.02144 0.68167 99. BD*( 1) C 3 - H 11 0.01798 0.45545 100. BD*( 1) C 4 - C 5 0.01742 0.67922 101. BD*( 2) C 4 - C 5 0.12070 0.07212 96(v),105(v) 102. BD*( 1) C 4 - H 10 0.01798 0.45545 103. BD*( 1) C 5 - C 6 0.01670 0.44039 104. BD*( 1) C 5 - H 9 0.01267 0.46332 105. BD*( 1) C 6 - H 7 0.02059 0.42631 106. BD*( 1) C 6 - H 8 0.01109 0.42990 ------------------------------- Total Lewis 43.46738 ( 98.7895%) Valence non-Lewis 0.46781 ( 1.0632%) Rydberg non-Lewis 0.06481 ( 0.1473%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C6H8\AVANAARTSEN\05-Apr-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ C6H8\\0,1\C\C,1,1.504949456\C,2,1.341444596,1,122.2257546\C,3,1.341552 317,2,121.7693408,1,-4.21681867,0\C,4,1.341444596,3,121.7693408,2,-7.7 9368897,0\C,1,1.533111819,2,111.5858951,3,25.39730807,0\H,6,1.11579280 2,1,110.422915,2,85.65249473,0\H,6,1.115860335,1,109.7963763,2,-155.84 33343,0\H,5,1.104082949,4,119.6973354,3,-177.0503476,0\H,4,1.103926073 ,3,119.2071414,2,174.6271148,0\H,3,1.103926073,2,118.9801325,1,173.367 712,0\H,2,1.104082949,3,119.6973354,4,-177.0503476,0\H,1,1.115860335,2 ,110.3705392,3,147.7701749,0\H,1,1.115792802,2,106.9388971,3,-95.45209 099,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-233.4045675\RMSD=4.864e- 09\Dipole=-0.0688856,-0.0166255,-0.1392609\Quadrupole=0.7635715,-1.735 7702,0.9721987,-0.1730134,0.1973275,0.4266032\PG=C02 [X(C6H8)]\\@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 26.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 5 17:04:05 2019.