Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610642/Gau-31649.inp" -scrdir="/scratch/webmo-5066/610642/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31650. 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 12-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 1.34145 B3 1.34155 B4 1.34145 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 122.22573 A2 121.76932 A3 121.76932 A4 111.58592 A5 110.42293 A6 109.7964 A7 119.69731 A8 119.20714 A9 118.98015 A10 119.69731 A11 110.3705 A12 106.93889 D1 -4.21688 D2 -7.79361 D3 25.39736 D4 85.65246 D5 -155.84337 D6 -177.05033 D7 174.62713 D8 173.36771 D9 -177.05033 D10 147.77025 D11 -95.45207 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 2.220283 4 6 0 2.338883 -0.083867 1.634693 5 6 0 2.470444 -0.325999 0.321857 6 6 0 1.287813 -0.611426 -0.564026 7 1 0 1.194028 -1.721094 -0.633559 8 1 0 1.471169 -0.222853 -1.593849 9 1 0 3.478083 -0.436599 -0.115670 10 1 0 3.247253 0.009579 2.255002 11 1 0 1.075747 0.111535 3.316971 12 1 0 -0.970155 0.119647 2.018255 13 1 0 -0.884893 -0.557889 -0.388419 14 1 0 -0.101416 1.062557 -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 2.343980 1.341553 0.000000 5 C 2.512561 2.758455 2.343980 1.341445 0.000000 6 C 1.533111 2.512561 2.854756 2.493477 1.504949 7 H 2.188439 2.993507 3.333180 3.022610 2.118572 8 H 2.180448 3.437521 3.835416 3.346002 2.163127 9 H 3.507287 3.861877 3.337405 2.118010 1.104083 10 H 3.953451 3.332765 2.112760 1.103925 2.110236 11 H 3.488835 2.110236 1.103925 2.112760 3.332765 12 H 2.242515 1.104083 2.118010 3.337405 3.861877 13 H 1.115861 2.163127 3.346002 3.835416 3.437521 14 H 1.115793 2.118572 3.022610 3.333180 2.993507 6 7 8 9 10 6 C 0.000000 7 H 1.115793 0.000000 8 H 1.115861 1.801025 0.000000 9 H 2.242515 2.671150 2.501681 0.000000 10 H 3.488835 3.943951 4.245251 2.423312 0.000000 11 H 3.953451 4.356513 4.938049 4.225482 2.419424 12 H 3.507287 3.886404 4.373176 4.964864 4.225482 13 H 2.180448 2.394797 2.667646 4.373176 4.938049 14 H 2.188439 3.085780 2.394797 3.886404 4.356513 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 0.235278 0.729556 -1.215067 2 6 0 0.025369 1.378994 0.126216 3 6 0 -0.025369 0.670297 1.264042 4 6 0 0.025369 -0.670297 1.264042 5 6 0 -0.025369 -1.378994 0.126216 6 6 0 -0.235278 -0.729556 -1.215067 7 1 0 -1.327406 -0.786449 -1.436454 8 1 0 0.300692 -1.299488 -2.010717 9 1 0 -0.030218 -2.482248 0.168729 10 1 0 0.070546 -1.207653 2.227296 11 1 0 -0.070546 1.207653 2.227296 12 1 0 0.030218 2.482248 0.168729 13 1 0 -0.300692 1.299488 -2.010717 14 1 0 1.327406 0.786449 -1.436454 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3586435 4.9951393 2.7158644 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 220.7127521863 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) = -233.404566092 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -10.16950 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 0.54717 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 1.12717 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 2.17953 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 -10.16950 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 -0.00004 0.00011 -0.00000 -0.00002 4 2PY 0.00001 -0.00006 -0.00012 0.00004 -0.00001 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 -0.00023 0.00108 -0.00073 0.00021 0.00018 8 3PY -0.00110 0.00214 0.00020 -0.00000 -0.00001 9 3PZ -0.00116 -0.00163 0.00155 0.00157 -0.00015 10 4XX -0.00633 -0.00612 0.00007 0.00001 -0.00002 11 4YY -0.00660 -0.00602 -0.00008 -0.00008 0.00002 12 4ZZ -0.00643 -0.00620 -0.00015 -0.00015 0.00004 13 4XY -0.00011 0.00004 0.00002 0.00004 -0.00001 14 4XZ 0.00003 0.00006 0.00002 0.00005 -0.00002 15 4YZ -0.00004 -0.00000 -0.00011 -0.00015 0.00002 16 2 C 1S 0.00997 0.01045 0.70146 0.70138 -0.02802 17 2S 0.00021 0.00037 0.03502 0.03492 -0.00187 18 2PX 0.00001 -0.00003 0.00005 0.00003 -0.00000 19 2PY 0.00014 -0.00000 -0.00016 -0.00014 0.00016 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 0.00019 0.00029 -0.00017 -0.00030 0.00000 23 3PY -0.00140 -0.00198 0.00231 0.00182 -0.00151 24 3PZ -0.00207 -0.00194 -0.00010 -0.00011 0.00103 25 4XX -0.00027 -0.00018 -0.00670 -0.00675 0.00015 26 4YY -0.00017 -0.00021 -0.00656 -0.00656 0.00018 27 4ZZ -0.00039 -0.00035 -0.00648 -0.00644 0.00006 28 4XY 0.00005 -0.00005 0.00001 0.00002 -0.00001 29 4XZ 0.00002 0.00005 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0.00010 -0.00011 0.00103 70 4XX -0.00027 0.00018 0.00670 -0.00675 0.00015 71 4YY -0.00017 0.00021 0.00656 -0.00656 0.00018 72 4ZZ -0.00039 0.00035 0.00648 -0.00644 0.00006 73 4XY 0.00005 0.00005 -0.00001 0.00002 -0.00001 74 4XZ -0.00002 0.00005 -0.00004 0.00001 -0.00001 75 4YZ 0.00006 -0.00011 -0.00009 0.00011 0.00004 76 6 C 1S 0.70204 -0.70223 0.01060 -0.01016 0.00029 77 2S 0.03526 -0.03576 0.00060 -0.00072 -0.00004 78 2PX -0.00004 -0.00004 0.00011 0.00000 0.00002 79 2PY -0.00001 -0.00006 -0.00012 -0.00004 0.00001 80 2PZ 0.00009 -0.00007 0.00011 -0.00019 -0.00007 81 3S -0.01093 0.01910 -0.00359 0.00259 -0.00048 82 3PX 0.00023 0.00108 -0.00073 -0.00021 -0.00018 83 3PY 0.00110 0.00214 0.00020 0.00000 0.00001 84 3PZ -0.00116 0.00163 -0.00155 0.00157 -0.00015 85 4XX -0.00633 0.00612 -0.00007 0.00001 -0.00002 86 4YY -0.00660 0.00602 0.00008 -0.00008 0.00002 87 4ZZ -0.00643 0.00620 0.00015 -0.00015 0.00004 88 4XY -0.00011 -0.00004 -0.00002 0.00004 -0.00001 89 4XZ -0.00003 0.00006 0.00002 -0.00005 0.00002 90 4YZ 0.00004 -0.00000 -0.00011 0.00015 -0.00002 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 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4XZ 0.10702 0.13879 -0.26235 -0.23226 -0.22189 75 4YZ -0.25875 0.16250 0.01569 -0.01352 -0.17491 76 6 C 1S 0.03908 -0.00181 -0.05315 -0.01474 0.01446 77 2S -0.01877 0.26872 -0.44378 -0.09827 0.12573 78 2PX -0.00866 -0.00161 -0.04055 0.01254 -0.02072 79 2PY 0.09361 0.18916 0.04015 -0.05745 -0.07717 80 2PZ -0.20836 0.00333 0.08098 0.03432 0.02704 81 3S -1.37660 -0.26652 2.74644 0.36494 -0.63843 82 3PX -0.28043 0.47354 -0.06105 -0.06481 0.07594 83 3PY -0.33594 -0.43630 0.42689 -0.00820 -0.17360 84 3PZ 0.02139 -0.26129 0.79476 0.31582 -0.18892 85 4XX -0.08085 0.08171 0.29820 -0.12361 0.01950 86 4YY -0.06808 -0.23684 -0.15384 -0.17459 -0.08071 87 4ZZ 0.14399 0.16207 -0.12336 0.28182 0.06701 88 4XY 0.03408 -0.21239 0.32515 0.36284 -0.16065 89 4XZ 0.13301 0.04523 0.01152 -0.19385 0.01232 90 4YZ -0.27422 0.02968 -0.01684 -0.17935 0.28217 91 7 H 1S 0.10654 0.06747 -0.47933 0.04263 0.05984 92 2S -0.08157 0.17925 -0.05670 -0.04831 0.06528 93 8 H 1S 0.28446 -0.18414 0.06425 0.05982 -0.15215 94 2S 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0.00994 31 3 C 1S 1.99186 32 2S 0.71101 33 2PX 0.58361 34 2PY 0.78233 35 2PZ 0.75670 36 3S 0.45812 37 3PX 0.42701 38 3PY 0.17089 39 3PZ 0.20444 40 4XX -0.02425 41 4YY 0.00228 42 4ZZ 0.00867 43 4XY 0.00699 44 4XZ 0.00338 45 4YZ 0.01402 46 4 C 1S 1.99186 47 2S 0.71101 48 2PX 0.58361 49 2PY 0.78233 50 2PZ 0.75670 51 3S 0.45812 52 3PX 0.42701 53 3PY 0.17089 54 3PZ 0.20444 55 4XX -0.02425 56 4YY 0.00228 57 4ZZ 0.00867 58 4XY 0.00699 59 4XZ 0.00338 60 4YZ 0.01402 61 5 C 1S 1.99187 62 2S 0.70672 63 2PX 0.56509 64 2PY 0.73526 65 2PZ 0.74615 66 3S 0.53835 67 3PX 0.41968 68 3PY 0.24662 69 3PZ 0.17253 70 4XX -0.02398 71 4YY 0.01402 72 4ZZ 0.00063 73 4XY 0.00176 74 4XZ 0.00654 75 4YZ 0.00994 76 6 C 1S 1.99210 77 2S 0.67870 78 2PX 0.70517 79 2PY 0.69520 80 2PZ 0.70441 81 3S 0.60459 82 3PX 0.33657 83 3PY 0.25524 84 3PZ 0.30001 85 4XX 0.00720 86 4YY -0.00277 87 4ZZ 0.00034 88 4XY 0.00532 89 4XZ 0.00631 90 4YZ 0.01008 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 5.046055 0.370924 -0.029372 -0.032827 -0.028618 0.357954 2 C 0.370924 4.965408 0.661471 -0.033665 -0.049334 -0.028618 3 C -0.029372 0.661471 4.779492 0.470797 -0.033665 -0.032827 4 C -0.032827 -0.033665 0.470797 4.779492 0.661471 -0.029372 5 C -0.028618 -0.049334 -0.033665 0.661471 4.965408 0.370924 6 C 0.357954 -0.028618 -0.032827 -0.029372 0.370924 5.046055 7 H -0.034461 0.001830 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 -0.032909 0.357178 -0.053227 10 H -0.000196 0.007885 -0.054396 0.362099 -0.051541 0.006644 11 H 0.006644 -0.051541 0.362099 -0.054396 0.007885 -0.000196 12 H -0.053227 0.357178 -0.032909 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 0.001830 -0.034461 7 8 9 10 11 12 1 C -0.034461 -0.033191 0.004297 -0.000196 0.006644 -0.053227 2 C 0.001830 0.003612 0.000346 0.007885 -0.051541 0.357178 3 C 0.003723 0.000824 0.006435 -0.054396 0.362099 -0.032909 4 C -0.007018 0.002395 -0.032909 0.362099 -0.054396 0.006435 5 C -0.044600 -0.029724 0.357178 -0.051541 0.007885 0.000346 6 C 0.359622 0.364878 -0.053227 0.006644 -0.000196 0.004297 7 H 0.608607 -0.034703 0.001626 -0.000198 0.000015 -0.000087 8 H -0.034703 0.597613 -0.003483 -0.000145 0.000014 -0.000140 9 H 0.001626 -0.003483 0.609207 -0.009164 -0.000219 0.000010 10 H -0.000198 -0.000145 -0.009164 0.630172 -0.009209 -0.000219 11 H 0.000015 0.000014 -0.000219 -0.009209 0.630172 -0.009164 12 H -0.000087 -0.000140 0.000010 -0.000219 -0.009164 0.609207 13 H -0.009046 0.001082 -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 0.001830 6 C -0.033191 -0.034461 7 H -0.009046 0.006366 8 H 0.001082 -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 0.597613 -0.034703 14 H -0.034703 0.608607 Mulliken charges: 1 1 C -0.298484 2 C -0.131171 3 C -0.097049 4 C -0.097049 5 C -0.131171 6 C -0.298484 7 H 0.148323 8 H 0.140013 9 H 0.120129 10 H 0.118240 11 H 0.118240 12 H 0.120129 13 H 0.140013 14 H 0.148323 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010148 2 C -0.011043 3 C 0.021191 4 C 0.021191 5 C -0.011043 6 C -0.010148 Electronic spatial extent (au): = 501.9642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3971 Tot= 0.3971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3713 YY= -35.0008 ZZ= -34.4249 XY= 0.1310 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4390 YY= 0.9315 ZZ= 1.5074 XY= 0.1310 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.2550 XYY= 0.0000 XXY= 0.0000 XXZ= -2.9059 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0651 XYZ= 0.1585 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -58.6045 YYYY= -286.8971 ZZZZ= -314.3595 XXXY= -7.5414 XXXZ= -0.0000 YYYX= -9.1629 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -64.9035 XXZZ= -65.7326 YYZZ= -101.6257 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -4.9342 N-N= 2.207127521863D+02 E-N=-9.813349683270D+02 KE= 2.312688509170D+02 Symmetry A KE= 1.183418939385D+02 Symmetry B KE= 1.129269569784D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.188671 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 -0.842674 1.468944 8 O -0.747493 1.506342 9 O -0.730980 1.568700 10 O -0.609351 1.427362 11 O -0.591059 1.458324 12 O -0.504572 0.929855 13 O -0.471975 1.136010 14 O -0.438384 1.055547 15 O -0.423453 1.401353 16 O -0.397860 1.214243 17 O -0.393174 1.181320 18 O -0.365933 1.071075 19 O -0.322635 1.296666 20 O -0.315188 1.331206 21 O -0.314563 1.112246 22 O -0.196489 1.189920 23 V -0.024420 1.281902 24 V 0.086973 0.941250 25 V 0.104021 1.139555 26 V 0.134894 0.924969 27 V 0.135326 1.188857 28 V 0.147834 0.979856 29 V 0.170682 1.305319 30 V 0.170833 1.198558 31 V 0.200729 1.170295 32 V 0.213121 1.095344 33 V 0.238302 1.429304 34 V 0.263341 1.434726 35 V 0.283775 1.654223 36 V 0.344250 1.464227 37 V 0.436757 1.632110 38 V 0.483463 1.496483 39 V 0.508763 1.633782 40 V 0.531250 1.934312 41 V 0.547171 1.783776 42 V 0.587160 1.983343 43 V 0.600820 2.118653 44 V 0.608316 2.054208 45 V 0.620396 2.239129 46 V 0.623861 2.052818 47 V 0.655014 2.283602 48 V 0.658102 1.994513 49 V 0.669455 2.627954 50 V 0.716397 2.262039 51 V 0.736495 2.243516 52 V 0.763699 2.554331 53 V 0.833014 2.641258 54 V 0.840180 2.718777 55 V 0.846697 2.519440 56 V 0.858079 2.555876 57 V 0.865839 2.718968 58 V 0.901904 2.458934 59 V 0.904932 2.704160 60 V 0.929815 2.599694 61 V 0.934688 2.671800 62 V 1.004923 2.748191 63 V 1.056021 2.217359 64 V 1.077783 2.124083 65 V 1.127168 2.261133 66 V 1.203854 2.310118 67 V 1.233862 2.335966 68 V 1.350897 2.494333 69 V 1.366577 2.375632 70 V 1.392338 2.466881 71 V 1.531012 2.722715 72 V 1.532269 2.690485 73 V 1.553673 2.681864 74 V 1.635318 2.805495 75 V 1.727984 2.765981 76 V 1.750436 3.097416 77 V 1.823396 3.076576 78 V 1.868965 3.080044 79 V 1.884609 3.180526 80 V 1.954368 3.361020 81 V 1.967682 3.538161 82 V 2.011929 3.491889 83 V 2.048342 3.301929 84 V 2.108892 3.442193 85 V 2.179525 3.488782 86 V 2.201748 3.543826 87 V 2.238474 3.663178 88 V 2.295255 3.545187 89 V 2.333751 3.661265 90 V 2.379535 3.799553 91 V 2.393622 3.741564 92 V 2.500015 3.867390 93 V 2.561711 4.203366 94 V 2.634176 4.042031 95 V 2.648950 4.229359 96 V 2.690529 4.323861 97 V 2.703141 4.591037 98 V 2.753686 4.409615 99 V 3.000116 4.970841 100 V 3.280574 5.130463 101 V 4.127606 10.202510 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 10.332394 Total kinetic energy from orbitals= 2.312688509170D+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) 1.22406 -0.08359 6 C 1 px Ryd( 3p) 0.00197 0.79062 7 C 1 py Val( 2p) 1.07765 -0.07060 8 C 1 py Ryd( 3p) 0.00297 0.67628 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) 0.00049 2.00738 12 C 1 dxz Ryd( 3d) 0.00061 2.00873 13 C 1 dyz Ryd( 3d) 0.00084 2.13972 14 C 1 dx2y2 Ryd( 3d) 0.00098 2.19673 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 1.06784 19 C 2 S Ryd( 4S) 0.00005 4.15056 20 C 2 px Val( 2p) 0.98670 -0.08995 21 C 2 px Ryd( 3p) 0.00245 0.63260 22 C 2 py Val( 2p) 1.17679 -0.03914 23 C 2 py Ryd( 3p) 0.00425 1.03499 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) 0.00024 1.85029 27 C 2 dxz Ryd( 3d) 0.00066 2.00715 28 C 2 dyz Ryd( 3d) 0.00062 2.36538 29 C 2 dx2y2 Ryd( 3d) 0.00074 2.16027 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 1.25889 34 C 3 S Ryd( 4S) 0.00004 3.92588 35 C 3 px Val( 2p) 1.02313 -0.08457 36 C 3 px Ryd( 3p) 0.00109 0.63213 37 C 3 py Val( 2p) 1.11349 -0.01980 38 C 3 py Ryd( 3p) 0.00518 0.80760 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) 0.00059 1.97330 42 C 3 dxz Ryd( 3d) 0.00049 1.87913 43 C 3 dyz Ryd( 3d) 0.00070 2.45709 44 C 3 dx2y2 Ryd( 3d) 0.00046 2.41554 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 1.25889 49 C 4 S Ryd( 4S) 0.00004 3.92588 50 C 4 px Val( 2p) 1.02313 -0.08457 51 C 4 px Ryd( 3p) 0.00109 0.63213 52 C 4 py Val( 2p) 1.11349 -0.01980 53 C 4 py Ryd( 3p) 0.00518 0.80760 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) 0.00059 1.97330 57 C 4 dxz Ryd( 3d) 0.00049 1.87913 58 C 4 dyz Ryd( 3d) 0.00070 2.45709 59 C 4 dx2y2 Ryd( 3d) 0.00046 2.41554 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 1.06784 64 C 5 S Ryd( 4S) 0.00005 4.15056 65 C 5 px Val( 2p) 0.98670 -0.08995 66 C 5 px Ryd( 3p) 0.00245 0.63260 67 C 5 py Val( 2p) 1.17679 -0.03914 68 C 5 py Ryd( 3p) 0.00425 1.03499 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) 0.00024 1.85029 72 C 5 dxz Ryd( 3d) 0.00066 2.00715 73 C 5 dyz Ryd( 3d) 0.00062 2.36538 74 C 5 dx2y2 Ryd( 3d) 0.00074 2.16027 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) 1.22406 -0.08359 81 C 6 px Ryd( 3p) 0.00197 0.79062 82 C 6 py Val( 2p) 1.07765 -0.07060 83 C 6 py Ryd( 3p) 0.00297 0.67628 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) 0.00049 2.00738 87 C 6 dxz Ryd( 3d) 0.00061 2.00873 88 C 6 dyz Ryd( 3d) 0.00084 2.13972 89 C 6 dx2y2 Ryd( 3d) 0.00098 2.19673 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 -0.27640 1.99888 4.26147 0.01605 6.27640 C 4 -0.27640 1.99888 4.26147 0.01605 6.27640 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 ( 98.790% of 44) ----------------------------------------------------- Valence non-Lewis 0.46782 ( 1.063% of 44) Rydberg non-Lewis 0.06480 ( 0.147% of 44) ================== ============================ Total non-Lewis 0.53262 ( 1.210% 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 -0.1407 0.0000 0.3728 0.0248 0.7552 0.0016 -0.0024 -0.0056 0.0141 -0.0023 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 0.0855 0.0050 -0.3450 0.0252 -0.7381 -0.0208 -0.0023 -0.0044 0.0139 -0.0055 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 -0.2542 -0.0048 -0.8126 -0.0064 -0.0058 -0.0213 0.0106 -0.0004 -0.0018 -0.0140 -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 0.2542 0.0048 0.8126 0.0064 -0.0058 -0.0213 0.0106 0.0004 0.0018 -0.0140 -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 0.4188 -0.0160 -0.4449 0.0051 0.6280 -0.0041 0.0115 -0.0141 0.0158 0.0005 -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 0.8597 -0.0101 0.0377 0.0075 -0.1842 -0.0111 0.0026 -0.0061 -0.0004 0.0217 -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 -0.0877 -0.0020 -0.4111 0.0121 0.6613 0.0418 0.0011 -0.0017 -0.0159 -0.0068 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 -0.0246 -0.0002 0.4324 0.0356 -0.6680 -0.0020 -0.0001 0.0001 -0.0113 -0.0035 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 0.9919 -0.0199 -0.0016 -0.0019 0.1222 0.0007 -0.0151 0.0208 -0.0011 -0.0010 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 0.9976 -0.0203 0.0537 0.0020 0.0204 -0.0036 0.0041 -0.0223 -0.0002 0.0008 -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 -0.0059 -0.0025 0.8429 -0.0125 0.0211 -0.0008 0.0011 0.0000 0.0020 -0.0208 -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 0.0277 0.0004 -0.7968 -0.0216 0.0254 0.0332 -0.0018 -0.0004 0.0015 -0.0193 -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 -0.0277 -0.0004 0.7968 0.0216 0.0254 0.0332 -0.0018 0.0004 -0.0015 -0.0193 -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 -0.0504 0.0007 0.4152 -0.0088 0.7422 -0.0213 -0.0003 -0.0011 0.0141 -0.0052 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 0.0246 0.0002 -0.4324 -0.0356 -0.6680 -0.0020 -0.0001 -0.0001 0.0113 -0.0035 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 0.0877 0.0020 0.4111 -0.0121 0.6613 0.0418 0.0011 0.0017 0.0159 -0.0068 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 0.9976 -0.0203 0.0537 0.0020 -0.0204 0.0036 -0.0041 -0.0223 -0.0002 -0.0008 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 0.9919 -0.0199 -0.0016 -0.0019 -0.1222 -0.0007 0.0151 0.0208 -0.0011 0.0010 -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 0.0504 -0.0007 -0.4152 0.0088 0.7422 -0.0213 -0.0003 0.0011 -0.0141 -0.0052 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 -0.0855 -0.0050 0.3450 -0.0252 -0.7381 -0.0208 -0.0023 0.0044 -0.0139 -0.0055 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 0.1407 -0.0000 -0.3728 -0.0248 0.7552 0.0016 -0.0024 0.0056 -0.0141 -0.0023 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 -0.0059 -0.0025 0.8429 -0.0125 -0.0211 0.0008 -0.0011 0.0000 0.0020 0.0208 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 0.8597 -0.0101 0.0377 0.0075 0.1842 0.0111 -0.0026 -0.0061 -0.0004 -0.0217 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 0.4188 -0.0160 -0.4449 0.0051 -0.6280 0.0041 -0.0115 -0.0141 0.0158 -0.0005 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 0.0001 -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 -0.0001 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%)d10.20( 7.90%) 0.0000 -0.0130 0.0870 0.0044 -0.0211 -0.4895 0.0088 0.6735 -0.0188 -0.4682 0.1016 -0.0502 0.1708 0.0899 -0.1701 24. (0.00141) RY*( 2) C 1 s( 4.72%)p15.94( 75.21%)d 4.25( 20.07%) -0.0000 0.0059 0.2163 0.0187 -0.0171 -0.6693 0.0110 -0.5509 0.0106 -0.0114 0.1112 -0.2048 -0.1676 0.3429 0.0281 25. (0.00141) RY*( 3) C 1 s( 1.25%)p71.38( 89.02%)d 7.80( 9.73%) 0.0000 -0.0059 0.1104 -0.0159 0.0027 0.2530 0.0164 -0.4202 0.0069 -0.8058 -0.0900 0.0350 0.2771 -0.0955 0.0457 26. (0.00041) RY*( 4) C 1 s( 2.64%)p 1.45( 3.82%)d35.43( 93.54%) -0.0000 -0.0005 0.1624 0.0063 -0.0086 0.1754 -0.0046 0.0842 0.0021 -0.0142 -0.5426 -0.7313 -0.1548 0.0607 -0.2802 27. (0.00024) RY*( 5) C 1 s( 64.11%)p 0.07( 4.77%)d 0.49( 31.11%) -0.0000 -0.0014 0.7958 0.0886 0.0009 0.1594 -0.0089 0.1368 0.0206 -0.0559 0.0218 0.2843 -0.4712 -0.0517 0.0720 28. (0.00009) RY*( 6) C 1 s( 8.16%)p 0.85( 6.96%)d10.40( 84.87%) 29. (0.00004) RY*( 7) C 1 s( 23.84%)p 0.59( 14.13%)d 2.60( 62.04%) 30. (0.00001) RY*( 8) C 1 s( 2.23%)p 3.59( 8.02%)d40.16( 89.75%) 31. (0.00001) RY*( 9) C 1 s( 91.43%)p 0.02( 1.96%)d 0.07( 6.61%) 32. (0.00001) RY*(10) C 1 s( 0.85%)p 5.91( 5.00%)d99.99( 94.16%) 33. (0.00418) RY*( 1) C 2 s( 0.30%)p99.99( 90.93%)d29.24( 8.77%) 0.0000 -0.0162 0.0500 0.0153 0.0042 0.0795 0.0311 0.8899 -0.0016 0.3317 -0.0109 -0.0459 0.0366 0.1886 0.2204 34. (0.00236) RY*( 2) C 2 s( 4.87%)p18.11( 88.16%)d 1.43( 6.98%) -0.0000 0.0068 0.2205 0.0066 0.0173 0.7804 -0.0032 0.0959 0.0302 -0.5119 -0.0789 -0.2215 -0.0881 0.0697 -0.0431 35. (0.00212) RY*( 3) C 2 s( 3.07%)p29.40( 90.16%)d 2.21( 6.77%) -0.0000 0.0053 0.1745 -0.0135 -0.0158 -0.5080 -0.0030 0.2943 0.0317 -0.7454 0.0535 0.1995 -0.0456 -0.0222 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 0.0055 -0.1131 -0.0187 -0.0451 0.0030 0.1885 0.0576 -0.0731 0.2489 -0.1041 -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 -0.0139 0.1602 -0.0002 -0.0279 -0.0175 0.1354 -0.2884 0.7310 -0.5219 -0.0145 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 0.0121 -0.1963 0.0034 -0.0364 -0.0179 0.0639 0.2614 -0.4715 -0.7658 0.1976 -0.0405 39. (0.00002) RY*( 7) C 2 s( 92.76%)p 0.01( 0.84%)d 0.07( 6.40%) 40. (0.00002) RY*( 8) C 2 s( 0.68%)p 5.06( 3.43%)d99.99( 95.89%) 41. (0.00001) RY*( 9) C 2 s( 4.18%)p 1.92( 8.01%)d20.99( 87.80%) 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 0.0009 -0.0149 0.0218 0.4229 0.0290 0.8624 -0.0164 0.0311 -0.2373 -0.0276 -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 0.0053 0.1577 0.0390 -0.8760 -0.0212 0.4355 -0.0539 0.0031 -0.0350 0.0596 0.0861 45. (0.00142) RY*( 3) C 3 s( 1.12%)p49.35( 55.20%)d39.05( 43.68%) -0.0000 -0.0003 0.1043 0.0177 0.0211 0.7248 -0.0071 0.1476 0.0012 -0.0663 -0.6396 0.1542 0.0178 0.0349 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 0.0013 -0.0939 -0.0143 0.0259 -0.0198 0.0002 0.0656 -0.0329 0.0552 0.0322 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 -0.0006 -0.0482 0.0230 -0.0859 -0.0123 0.0629 -0.1204 0.0502 0.5300 -0.4685 -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. (0.00002) RY*( 8) C 3 s( 25.42%)p 0.10( 2.58%)d 2.83( 72.00%) 51. (0.00001) RY*( 9) C 3 s( 9.18%)p 0.59( 5.44%)d 9.30( 85.38%) 52. (0.00000) RY*(10) C 3 s( 0.87%)p 7.34( 6.36%)d99.99( 92.77%) 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 -0.0009 0.0149 -0.0218 -0.4229 0.0290 0.8624 -0.0164 -0.0311 0.2373 -0.0276 -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 -0.0053 -0.1577 -0.0390 0.8760 -0.0212 0.4355 -0.0539 -0.0031 0.0350 0.0596 0.0861 55. (0.00142) RY*( 3) C 4 s( 1.12%)p49.35( 55.20%)d39.05( 43.68%) 0.0000 -0.0003 0.1043 0.0177 -0.0211 -0.7248 0.0071 -0.1476 0.0012 -0.0663 -0.6396 -0.1542 -0.0178 0.0349 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 -0.0013 0.0939 0.0143 -0.0259 -0.0198 0.0002 0.0656 0.0329 -0.0552 0.0322 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 0.0006 0.0482 -0.0230 0.0859 -0.0123 0.0629 -0.1204 -0.0502 -0.5300 -0.4685 -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. (0.00002) RY*( 8) C 4 s( 25.42%)p 0.10( 2.58%)d 2.83( 72.00%) 61. (0.00001) RY*( 9) C 4 s( 9.18%)p 0.59( 5.44%)d 9.30( 85.38%) 62. (0.00000) RY*(10) C 4 s( 0.87%)p 7.34( 6.36%)d99.99( 92.77%) 63. (0.00418) RY*( 1) C 5 s( 0.30%)p99.99( 90.93%)d29.24( 8.77%) -0.0000 -0.0162 0.0500 0.0153 -0.0042 -0.0795 -0.0311 -0.8899 -0.0016 0.3317 -0.0109 0.0459 -0.0366 0.1886 0.2204 64. (0.00236) RY*( 2) C 5 s( 4.87%)p18.11( 88.16%)d 1.43( 6.98%) -0.0000 0.0068 0.2205 0.0066 -0.0173 -0.7804 0.0032 -0.0959 0.0302 -0.5119 -0.0789 0.2215 0.0881 0.0697 -0.0431 65. (0.00212) RY*( 3) C 5 s( 3.07%)p29.40( 90.16%)d 2.21( 6.77%) -0.0000 0.0053 0.1745 -0.0135 0.0158 0.5080 0.0030 -0.2943 0.0317 -0.7454 0.0535 -0.1995 0.0456 -0.0222 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 -0.0055 0.1131 0.0187 0.0451 0.0030 0.1885 0.0576 0.0731 -0.2489 -0.1041 -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 0.0139 -0.1602 0.0002 0.0279 -0.0175 0.1354 -0.2884 -0.7310 0.5219 -0.0145 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 -0.0121 0.1963 -0.0034 0.0364 -0.0179 0.0639 0.2614 0.4715 0.7658 0.1976 -0.0405 69. (0.00002) RY*( 7) C 5 s( 92.76%)p 0.01( 0.84%)d 0.07( 6.40%) 70. (0.00002) RY*( 8) C 5 s( 0.68%)p 5.06( 3.43%)d99.99( 95.89%) 71. (0.00001) RY*( 9) C 5 s( 4.18%)p 1.92( 8.01%)d20.99( 87.80%) 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%)d10.20( 7.90%) 0.0000 -0.0130 0.0870 0.0044 0.0211 0.4895 -0.0088 -0.6735 -0.0188 -0.4682 0.1016 0.0502 -0.1708 0.0899 -0.1701 74. (0.00141) RY*( 2) C 6 s( 4.72%)p15.94( 75.21%)d 4.25( 20.07%) -0.0000 0.0059 0.2163 0.0187 0.0171 0.6693 -0.0110 0.5509 0.0106 -0.0114 0.1112 0.2048 0.1676 0.3429 0.0281 75. (0.00141) RY*( 3) C 6 s( 1.25%)p71.38( 89.02%)d 7.80( 9.73%) -0.0000 -0.0059 0.1104 -0.0159 -0.0027 -0.2530 -0.0164 0.4202 0.0069 -0.8058 -0.0900 -0.0350 -0.2771 -0.0955 0.0457 76. (0.00041) RY*( 4) C 6 s( 2.64%)p 1.45( 3.82%)d35.43( 93.54%) -0.0000 -0.0005 0.1624 0.0063 0.0086 -0.1754 0.0046 -0.0842 0.0021 -0.0142 -0.5426 0.7313 0.1548 0.0607 -0.2802 77. (0.00024) RY*( 5) C 6 s( 64.11%)p 0.07( 4.77%)d 0.49( 31.11%) -0.0000 -0.0014 0.7958 0.0886 -0.0009 -0.1594 0.0089 -0.1368 0.0206 -0.0559 0.0218 -0.2843 0.4712 -0.0517 0.0720 78. (0.00009) RY*( 6) C 6 s( 8.16%)p 0.85( 6.96%)d10.40( 84.87%) 79. (0.00004) RY*( 7) C 6 s( 23.84%)p 0.59( 14.13%)d 2.60( 62.04%) 80. (0.00001) RY*( 8) C 6 s( 2.23%)p 3.59( 8.02%)d40.16( 89.75%) 81. (0.00001) RY*( 9) C 6 s( 91.43%)p 0.02( 1.96%)d 0.07( 6.61%) 82. (0.00001) RY*(10) C 6 s( 0.85%)p 5.91( 5.00%)d99.99( 94.16%) 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 0.1407 -0.0000 -0.3728 -0.0248 -0.7552 -0.0016 0.0024 0.0056 -0.0141 0.0023 -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 -0.0855 -0.0050 0.3450 -0.0252 0.7381 0.0208 0.0023 0.0044 -0.0139 0.0055 -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 -0.2542 -0.0048 -0.8126 -0.0064 -0.0058 -0.0213 0.0106 -0.0004 -0.0018 -0.0140 -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 0.2542 0.0048 0.8126 0.0064 -0.0058 -0.0213 0.0106 0.0004 0.0018 -0.0140 -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 -0.4188 0.0160 0.4449 -0.0051 -0.6280 0.0041 -0.0115 0.0141 -0.0158 -0.0005 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 -0.8597 0.0101 -0.0377 -0.0075 0.1842 0.0111 -0.0026 0.0061 0.0004 -0.0217 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 -0.0877 -0.0020 -0.4111 0.0121 0.6613 0.0418 0.0011 -0.0017 -0.0159 -0.0068 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 -0.0246 -0.0002 0.4324 0.0356 -0.6680 -0.0020 -0.0001 0.0001 -0.0113 -0.0035 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 0.9919 -0.0199 -0.0016 -0.0019 0.1222 0.0007 -0.0151 0.0208 -0.0011 -0.0010 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 0.9976 -0.0203 0.0537 0.0020 0.0204 -0.0036 0.0041 -0.0223 -0.0002 0.0008 -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 0.0059 0.0025 -0.8429 0.0125 -0.0211 0.0008 -0.0011 -0.0000 -0.0020 0.0208 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 0.0277 0.0004 -0.7968 -0.0216 0.0254 0.0332 -0.0018 -0.0004 0.0015 -0.0193 -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 -0.0277 -0.0004 0.7968 0.0216 0.0254 0.0332 -0.0018 0.0004 -0.0015 -0.0193 -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 0.0504 -0.0007 -0.4152 0.0088 -0.7422 0.0213 0.0003 0.0011 -0.0141 0.0052 -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 -0.0246 -0.0002 0.4324 0.0356 0.6680 0.0020 0.0001 0.0001 -0.0113 0.0035 -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 -0.0877 -0.0020 -0.4111 0.0121 -0.6613 -0.0418 -0.0011 -0.0017 -0.0159 0.0068 -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 -0.9976 0.0203 -0.0537 -0.0020 0.0204 -0.0036 0.0041 0.0223 0.0002 0.0008 -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 -0.9919 0.0199 0.0016 0.0019 0.1222 0.0007 -0.0151 -0.0208 0.0011 -0.0010 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 -0.0504 0.0007 0.4152 -0.0088 -0.7422 0.0213 0.0003 -0.0011 0.0141 0.0052 -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 -0.0855 -0.0050 0.3450 -0.0252 -0.7381 -0.0208 -0.0023 0.0044 -0.0139 -0.0055 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 0.1407 -0.0000 -0.3728 -0.0248 0.7552 0.0016 -0.0024 0.0056 -0.0141 -0.0023 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 0.0059 0.0025 -0.8429 0.0125 0.0211 -0.0008 0.0011 -0.0000 -0.0020 -0.0208 -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 -0.8597 0.0101 -0.0377 -0.0075 -0.1842 -0.0111 0.0026 0.0061 0.0004 0.0217 -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 -0.4188 0.0160 0.4449 -0.0051 0.6280 -0.0041 0.0115 0.0141 -0.0158 0.0005 -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 27.0 107.9 29.1 109.5 2.3 156.3 285.8 3.4 2. BD ( 1) C 1 - C 6 90.0 252.1 91.8 252.5 1.8 91.8 72.5 1.8 4. BD ( 1) C 1 - H 14 101.4 3.0 102.9 3.0 1.5 -- -- -- 5. BD ( 1) C 2 - C 3 32.0 265.9 30.2 257.3 4.8 145.0 93.0 4.9 6. BD ( 2) C 2 - C 3 32.0 265.9 82.8 359.8 85.9 89.0 3.3 86.9 7. BD ( 1) C 2 - H 12 87.8 89.7 88.6 90.6 1.2 -- -- -- 8. BD ( 1) C 3 - C 4 90.0 272.2 85.9 272.0 4.1 85.9 92.0 4.1 9. BD ( 1) C 3 - H 11 29.2 94.8 29.6 97.0 1.1 -- -- -- 10. BD ( 1) C 4 - C 5 148.0 265.9 145.0 273.0 4.9 30.2 77.3 4.8 11. BD ( 2) C 4 - C 5 148.0 265.9 89.0 183.3 86.9 82.8 179.8 85.9 12. BD ( 1) C 4 - H 10 29.2 274.8 29.6 277.0 1.1 -- -- -- 13. BD ( 1) C 5 - C 6 153.0 107.9 156.3 105.8 3.4 29.1 289.5 2.3 14. BD ( 1) C 5 - H 9 87.8 269.7 88.6 270.6 1.2 -- -- -- 15. BD ( 1) C 6 - H 7 101.4 183.0 102.9 183.0 1.5 -- -- -- 96. BD*( 2) C 2 - C 3 32.0 265.9 82.8 359.8 85.9 89.0 3.3 86.9 101. BD*( 2) C 4 - C 5 148.0 265.9 89.0 183.3 86.9 82.8 179.8 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 0.51 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 0.51 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 1.28 10.80 0.105 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 1.28 10.80 0.105 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 -0.49135 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 -0.49135 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 0.96738 24. RY*( 2) C 1 0.00141 1.02851 25. RY*( 3) C 1 0.00141 0.76732 26. RY*( 4) C 1 0.00041 1.84077 27. RY*( 5) C 1 0.00024 1.64009 28. RY*( 6) C 1 0.00009 2.07677 29. RY*( 7) C 1 0.00004 2.11571 30. RY*( 8) C 1 0.00001 1.99227 31. RY*( 9) C 1 0.00001 3.89100 32. RY*( 10) C 1 0.00001 1.98379 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 1.19213 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 4.04675 40. RY*( 8) C 2 0.00002 2.10815 41. RY*( 9) C 2 0.00001 2.23879 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 1.22596 46. RY*( 4) C 3 0.00031 1.16170 47. RY*( 5) C 3 0.00014 2.42354 48. RY*( 6) C 3 0.00007 1.93257 49. RY*( 7) C 3 0.00005 3.15003 50. RY*( 8) C 3 0.00002 2.71227 51. RY*( 9) C 3 0.00001 2.30642 52. RY*( 10) C 3 0.00000 1.79930 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 1.22596 56. RY*( 4) C 4 0.00031 1.16170 57. RY*( 5) C 4 0.00014 2.42354 58. RY*( 6) C 4 0.00007 1.93257 59. RY*( 7) C 4 0.00005 3.15003 60. RY*( 8) C 4 0.00002 2.71227 61. RY*( 9) C 4 0.00001 2.30642 62. RY*( 10) C 4 0.00000 1.79930 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 1.19213 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 4.04675 70. RY*( 8) C 5 0.00002 2.10815 71. RY*( 9) C 5 0.00001 2.23879 72. RY*( 10) C 5 0.00000 1.89787 73. RY*( 1) C 6 0.00355 0.96738 74. RY*( 2) C 6 0.00141 1.02851 75. RY*( 3) C 6 0.00141 0.76732 76. RY*( 4) C 6 0.00041 1.84077 77. RY*( 5) C 6 0.00024 1.64009 78. RY*( 6) C 6 0.00009 2.07677 79. RY*( 7) C 6 0.00004 2.11571 80. RY*( 8) C 6 0.00001 1.99227 81. RY*( 9) C 6 0.00001 3.89100 82. RY*( 10) C 6 0.00001 1.98379 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 0.59087 87. RY*( 1) H 11 0.00114 0.59087 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 0.46782 ( 1.0632%) Rydberg non-Lewis 0.06480 ( 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\12-Apr-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ C6H8\\0,1\C\C,1,1.504949259\C,2,1.341445067,1,122.2257334\C,3,1.341553 135,2,121.7693233,1,-4.21688222,0\C,4,1.341445067,3,121.7693233,2,-7.7 9360867,0\C,1,1.533110794,2,111.5859237,3,25.39736036,0\H,6,1.11579309 7,1,110.4229334,2,85.65245591,0\H,6,1.115860731,1,109.7964033,2,-155.8 433744,0\H,5,1.10408313,4,119.6973093,3,-177.0503314,0\H,4,1.103925394 ,3,119.2071386,2,174.6271303,0\H,3,1.103925394,2,118.980155,1,173.3677 124,0\H,2,1.10408313,3,119.6973093,4,-177.0503314,0\H,1,1.115860731,2, 110.3704955,3,147.7702508,0\H,1,1.115793097,2,106.9388874,3,-95.452071 98,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-233.4045661\RMSD=7.338e-0 9\Dipole=-0.0688822,-0.0166247,-0.1392537\Quadrupole=0.7635639,-1.7357 661,0.9722022,-0.1730122,0.197335,0.4266028\PG=C02 [X(C6H8)]\\@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 25.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 25.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:35:35 2019.