Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/335228/Gau-4282.inp" -scrdir="/scratch/webmo-13362/335228/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4283. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Feb-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------- benzyl fluoride cation ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 F 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.2665 B13 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. D1 -180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 -180. D8 180. D9 -180. D10 180. D11 0. 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 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 1 0 -2.177621 0.000000 4.221750 10 1 0 0.000000 0.000000 5.479000 11 1 0 2.177621 0.000000 4.221750 12 1 0 2.177621 0.000000 1.707250 13 9 0 -1.096821 0.000000 -0.633250 14 1 0 0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 H 4.750285 3.454536 3.939000 3.454536 2.184034 10 H 5.479000 3.939000 3.454536 2.184034 1.090000 11 H 4.750285 3.454536 2.184034 1.090000 2.184034 12 H 2.767081 2.184034 1.090000 2.184034 3.454536 13 F 1.266500 2.434344 3.709073 4.899715 5.140624 14 H 1.090000 2.288733 2.812210 4.231677 5.023488 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 H 2.184034 3.454536 4.355242 2.514500 0.000000 11 H 3.454536 3.939000 5.029000 4.355242 2.514500 12 H 3.939000 3.454536 4.355242 5.029000 4.355242 13 F 4.312171 2.888743 2.577997 4.973847 6.209881 14 H 4.750285 3.544946 3.849279 5.697914 6.097512 11 12 13 14 11 H 0.000000 12 H 2.514500 0.000000 13 F 5.856022 4.024911 0.000000 14 H 4.923800 2.567982 2.042696 0.000000 Stoichiometry C7H6F(1+) Framework group CS[SG(C7H6F)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156621 2.066925 0.000000 2 6 0 -0.156621 0.526925 0.000000 3 6 0 -1.390275 -0.185325 0.000000 4 6 0 -1.390275 -1.609825 0.000000 5 6 0 -0.156621 -2.322075 0.000000 6 6 0 1.077032 -1.609825 0.000000 7 6 0 1.077032 -0.185325 0.000000 8 1 0 2.020999 0.359675 0.000000 9 1 0 2.020999 -2.154825 0.000000 10 1 0 -0.156621 -3.412075 0.000000 11 1 0 -2.334242 -2.154825 0.000000 12 1 0 -2.334242 0.359675 0.000000 13 9 0 0.940200 2.700175 0.000000 14 1 0 -1.100589 2.611925 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9959241 1.4048104 1.0964876 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 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 **** 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 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+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 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.8932217742 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 132 RedAO= T EigKep= 8.14D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -369.878004201 A.U. after 16 cycles NFock= 16 Conv=0.86D-08 -V/T= 2.0107 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.98975 -10.56934 -10.43351 -10.41116 -10.40744 Alpha occ. eigenvalues -- -10.40474 -10.39015 -10.38970 -1.51658 -1.05060 Alpha occ. eigenvalues -- -0.97101 -0.93571 -0.89915 -0.80861 -0.80427 Alpha occ. eigenvalues -- -0.76687 -0.73925 -0.72717 -0.68422 -0.64180 Alpha occ. eigenvalues -- -0.63744 -0.61050 -0.59810 -0.55971 -0.54482 Alpha occ. eigenvalues -- -0.53853 -0.46637 -0.44049 Alpha virt. eigenvalues -- -0.32449 -0.19792 -0.18109 -0.08217 -0.07331 Alpha virt. eigenvalues -- -0.05660 -0.04190 -0.01902 -0.01269 0.02097 Alpha virt. eigenvalues -- 0.02955 0.04227 0.10181 0.10894 0.13075 Alpha virt. eigenvalues -- 0.14506 0.26678 0.29547 0.31129 0.32985 Alpha virt. eigenvalues -- 0.33855 0.35165 0.35675 0.38521 0.40198 Alpha virt. eigenvalues -- 0.40569 0.41558 0.42665 0.43385 0.44429 Alpha virt. eigenvalues -- 0.47708 0.50489 0.57341 0.59694 0.63015 Alpha virt. eigenvalues -- 0.65734 0.65872 0.69430 0.70489 0.71354 Alpha virt. eigenvalues -- 0.74525 0.76227 0.78103 0.78990 0.89431 Alpha virt. eigenvalues -- 0.90577 0.94022 0.95942 0.98744 1.01652 Alpha virt. eigenvalues -- 1.05186 1.10381 1.11380 1.18376 1.23375 Alpha virt. eigenvalues -- 1.23550 1.25034 1.25773 1.28621 1.29129 Alpha virt. eigenvalues -- 1.31077 1.42573 1.51241 1.52349 1.57393 Alpha virt. eigenvalues -- 1.58794 1.65429 1.68790 1.72563 1.73519 Alpha virt. eigenvalues -- 1.75548 1.77759 1.80186 1.82082 1.90300 Alpha virt. eigenvalues -- 1.91504 1.92424 1.97869 2.00693 2.05992 Alpha virt. eigenvalues -- 2.07815 2.10497 2.11210 2.27507 2.29488 Alpha virt. eigenvalues -- 2.36113 2.37855 2.40642 2.48038 2.49857 Alpha virt. eigenvalues -- 2.50553 2.59795 2.66386 2.83977 2.86935 Alpha virt. eigenvalues -- 3.12606 3.78879 3.86830 3.90910 3.94990 Alpha virt. eigenvalues -- 4.12402 4.16999 4.43045 4.47590 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.98975 -10.56934 -10.43351 -10.41116 -10.40744 1 1 C 1S 0.00000 0.99301 -0.00093 0.00000 -0.00001 2 2S 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-0.02411 58 4XY 0.01275 59 4XZ 0.00262 60 4YZ 0.00336 61 5 C 1S 1.99198 62 2S 0.73074 63 2PX 0.76086 64 2PY 0.78247 65 2PZ 0.46946 66 3S 0.54952 67 3PX 0.16891 68 3PY 0.26566 69 3PZ 0.34714 70 4XX 0.00087 71 4YY 0.01538 72 4ZZ -0.02430 73 4XY 0.01066 74 4XZ 0.00543 75 4YZ 0.00219 76 6 C 1S 1.99189 77 2S 0.71625 78 2PX 0.76376 79 2PY 0.74226 80 2PZ 0.53998 81 3S 0.54036 82 3PX 0.23335 83 3PY 0.18519 84 3PZ 0.39615 85 4XX 0.01072 86 4YY 0.00349 87 4ZZ -0.02410 88 4XY 0.01289 89 4XZ 0.00262 90 4YZ 0.00338 91 7 C 1S 1.99193 92 2S 0.72103 93 2PX 0.75860 94 2PY 0.76247 95 2PZ 0.51378 96 3S 0.54898 97 3PX 0.22644 98 3PY 0.22208 99 3PZ 0.37397 100 4XX 0.00983 101 4YY 0.00345 102 4ZZ -0.02451 103 4XY 0.01391 104 4XZ 0.00277 105 4YZ 0.00479 106 8 H 1S 0.52073 107 2S 0.26424 108 9 H 1S 0.52035 109 2S 0.26166 110 10 H 1S 0.52068 111 2S 0.25271 112 11 H 1S 0.52026 113 2S 0.26195 114 12 H 1S 0.52214 115 2S 0.26864 116 13 F 1S 1.99313 117 2S 0.97414 118 2PX 1.02952 119 2PY 1.16368 120 2PZ 1.11166 121 3S 0.90972 122 3PX 0.53269 123 3PY 0.63800 124 3PZ 0.65989 125 4XX 0.02926 126 4YY 0.01762 127 4ZZ 0.01429 128 4XY 0.00672 129 4XZ 0.00534 130 4YZ 0.00203 131 14 H 1S 0.51622 132 2S 0.22074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.725388 0.391167 -0.028531 0.002835 -0.000045 0.003783 2 C 0.391167 4.892444 0.461815 -0.023130 -0.026681 -0.025008 3 C -0.028531 0.461815 4.943903 0.536040 -0.033246 -0.032248 4 C 0.002835 -0.023130 0.536040 4.848067 0.509331 -0.031028 5 C -0.000045 -0.026681 -0.033246 0.509331 4.851006 0.504016 6 C 0.003783 -0.025008 -0.032248 -0.031028 0.504016 4.858081 7 C -0.035705 0.452219 -0.053497 -0.031928 -0.031426 0.528256 8 H -0.006106 -0.044613 0.003777 0.000166 0.003491 -0.025566 9 H -0.000090 0.003011 0.000455 0.003368 -0.033257 0.367323 10 H 0.000004 0.000398 0.003693 -0.033326 0.363358 -0.033254 11 H -0.000078 0.002926 -0.031597 0.367309 -0.033126 0.003406 12 H -0.004514 -0.043558 0.361869 -0.026525 0.003555 0.000156 13 F 0.338813 -0.038570 0.001119 -0.000017 -0.000002 0.000288 14 H 0.346443 -0.054346 0.001249 -0.000067 -0.000008 -0.000020 7 8 9 10 11 12 1 C -0.035705 -0.006106 -0.000090 0.000004 -0.000078 -0.004514 2 C 0.452219 -0.044613 0.003011 0.000398 0.002926 -0.043558 3 C -0.053497 0.003777 0.000455 0.003693 -0.031597 0.361869 4 C -0.031928 0.000166 0.003368 -0.033326 0.367309 -0.026525 5 C -0.031426 0.003491 -0.033257 0.363358 -0.033126 0.003555 6 C 0.528256 -0.025566 0.367323 -0.033254 0.003406 0.000156 7 C 4.953155 0.363672 -0.032140 0.003654 0.000395 0.003696 8 H 0.363672 0.489230 -0.003440 -0.000102 0.000008 -0.000100 9 H -0.032140 -0.003440 0.480278 -0.003404 -0.000107 0.000008 10 H 0.003654 -0.000102 -0.003404 0.475901 -0.003435 -0.000103 11 H 0.000395 0.000008 -0.000107 -0.003435 0.480114 -0.003605 12 H 0.003696 -0.000100 0.000008 -0.000103 -0.003605 0.496556 13 F 0.005088 0.004381 0.000001 0.000000 0.000000 0.000020 14 H 0.004078 0.000174 0.000001 0.000000 0.000001 0.003327 13 14 1 C 0.338813 0.346443 2 C -0.038570 -0.054346 3 C 0.001119 0.001249 4 C -0.000017 -0.000067 5 C -0.000002 -0.000008 6 C 0.000288 -0.000020 7 C 0.005088 0.004078 8 H 0.004381 0.000174 9 H 0.000001 0.000001 10 H 0.000000 0.000000 11 H 0.000000 0.000001 12 H 0.000020 0.003327 13 F 8.803471 -0.026912 14 H -0.026912 0.463041 Mulliken charges: 1 1 C 0.266635 2 C 0.051927 3 C -0.134802 4 C -0.121093 5 C -0.076966 6 C -0.118186 7 C -0.129517 8 H 0.215028 9 H 0.217993 10 H 0.226616 11 H 0.217787 12 H 0.209218 13 F -0.087680 14 H 0.263039 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.529674 2 C 0.051927 3 C 0.074416 4 C 0.096695 5 C 0.149650 6 C 0.099806 7 C 0.085511 13 F -0.087680 Electronic spatial extent (au): = 965.2611 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2786 Y= 0.9991 Z= 0.0000 Tot= 1.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5016 YY= -17.6231 ZZ= -45.4838 XY= -1.8304 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0345 YY= 13.9131 ZZ= -13.9476 XY= -1.8304 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8614 YYY= 15.2181 ZZZ= 0.0000 XYY= -5.9648 XXY= 1.8768 XXZ= 0.0000 XZZ= 3.1238 YZZ= 10.9100 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -267.2656 YYYY= -592.3777 ZZZZ= -43.5851 XXXY= -36.4077 XXXZ= 0.0000 YYYX= -49.2446 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -147.9883 XXZZ= -66.2582 YYZZ= -141.5649 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -12.8037 N-N= 3.228932217742D+02 E-N=-1.496457222507D+03 KE= 3.659620290502D+02 Symmetry A' KE= 3.535032305798D+02 Symmetry A" KE= 1.245879847044D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.989753 37.081222 2 O -10.569336 15.890169 3 O -10.433512 15.883726 4 O -10.411160 15.882671 5 O -10.407438 15.882487 6 O -10.404735 15.882742 7 O -10.390154 15.882747 8 O -10.389698 15.882783 9 O -1.516583 3.647264 10 O -1.050597 1.504530 11 O -0.971007 1.730654 12 O -0.935705 1.590975 13 O -0.899149 2.189090 14 O -0.808609 1.593576 15 O -0.804268 1.943922 16 O -0.766866 1.997868 17 O -0.739248 1.676482 18 O -0.727172 2.797027 19 O -0.684219 1.440825 20 O -0.641800 1.645260 21 O -0.637436 1.446796 22 O -0.610497 1.223378 23 O -0.598096 1.930773 24 O -0.559715 1.038716 25 O -0.544825 1.530603 26 O -0.538534 1.391070 27 O -0.466367 1.257308 28 O -0.440490 1.136349 29 V -0.324486 1.686030 30 V -0.197922 1.382031 31 V -0.181094 1.563132 32 V -0.082172 1.747128 33 V -0.073306 1.040416 34 V -0.056603 1.720553 35 V -0.041903 1.745468 36 V -0.019024 1.160432 37 V -0.012694 1.103406 38 V 0.020967 1.547422 39 V 0.029550 1.553881 40 V 0.042270 1.988283 41 V 0.101805 1.597898 42 V 0.108938 1.552481 43 V 0.130753 1.743689 44 V 0.145061 1.878757 45 V 0.266778 2.227426 46 V 0.295472 1.946857 47 V 0.311293 2.200875 48 V 0.329849 2.108192 49 V 0.338552 1.988820 50 V 0.351646 1.999605 51 V 0.356746 2.083334 52 V 0.385212 2.602960 53 V 0.401977 2.230837 54 V 0.405686 2.229688 55 V 0.415579 2.040660 56 V 0.426654 1.925679 57 V 0.433851 1.956342 58 V 0.444294 2.071865 59 V 0.477084 2.168661 60 V 0.504889 2.175036 61 V 0.573413 2.183156 62 V 0.596945 2.349841 63 V 0.630154 2.740350 64 V 0.657337 2.650198 65 V 0.658717 2.652757 66 V 0.694298 2.446601 67 V 0.704889 2.393342 68 V 0.713538 2.375062 69 V 0.745245 2.474621 70 V 0.762265 2.581902 71 V 0.781028 2.446574 72 V 0.789900 2.493140 73 V 0.894309 2.072012 74 V 0.905774 2.480029 75 V 0.940216 2.400599 76 V 0.959415 2.367988 77 V 0.987435 4.275157 78 V 1.016523 2.441189 79 V 1.051862 2.432234 80 V 1.103806 2.623972 81 V 1.113802 3.041695 82 V 1.183762 3.739362 83 V 1.233749 2.582085 84 V 1.235502 2.583536 85 V 1.250336 2.636322 86 V 1.257729 2.756379 87 V 1.286210 2.662612 88 V 1.291294 2.673862 89 V 1.310774 2.680041 90 V 1.425728 3.058293 91 V 1.512414 3.120126 92 V 1.523492 2.824454 93 V 1.573930 3.131956 94 V 1.587936 3.202214 95 V 1.654291 3.195860 96 V 1.687902 3.255905 97 V 1.725626 3.409929 98 V 1.735189 3.091743 99 V 1.755477 3.430496 100 V 1.777590 3.534778 101 V 1.801861 3.616327 102 V 1.820824 3.636922 103 V 1.903002 3.521640 104 V 1.915043 3.533199 105 V 1.924237 3.305321 106 V 1.978690 3.388050 107 V 2.006927 3.868586 108 V 2.059921 3.502694 109 V 2.078149 3.513968 110 V 2.104967 3.802319 111 V 2.112104 3.558791 112 V 2.275072 3.936431 113 V 2.294882 3.787712 114 V 2.361133 4.168625 115 V 2.378547 4.069192 116 V 2.406420 3.882019 117 V 2.480377 4.326354 118 V 2.498570 4.463259 119 V 2.505533 4.434637 120 V 2.597948 4.451184 121 V 2.663857 4.464133 122 V 2.839766 5.128829 123 V 2.869349 5.630823 124 V 3.126059 5.144141 125 V 3.788793 10.036974 126 V 3.868304 10.148187 127 V 3.909099 10.142887 128 V 3.949899 10.212485 129 V 4.124023 10.114144 130 V 4.169989 10.207254 131 V 4.430452 11.894291 132 V 4.475905 10.917484 Total kinetic energy from orbitals= 3.659620290502D+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: benzyl fluoride cation Storage needed: 53006 in NPA, 70303 in NBO ( 33553340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99924 -10.47225 2 C 1 S Val( 2S) 1.02063 -0.53164 3 C 1 S Ryd( 3S) 0.00373 0.77912 4 C 1 S Ryd( 4S) 0.00012 3.61636 5 C 1 px Val( 2p) 0.80311 -0.28337 6 C 1 px Ryd( 3p) 0.00870 0.65434 7 C 1 py Val( 2p) 0.94002 -0.29162 8 C 1 py Ryd( 3p) 0.00433 0.37962 9 C 1 pz Val( 2p) 0.62335 -0.38038 10 C 1 pz Ryd( 3p) 0.00070 0.33075 11 C 1 dxy Ryd( 3d) 0.00303 2.08883 12 C 1 dxz Ryd( 3d) 0.00170 1.62884 13 C 1 dyz Ryd( 3d) 0.00110 1.58384 14 C 1 dx2y2 Ryd( 3d) 0.00255 2.01422 15 C 1 dz2 Ryd( 3d) 0.00068 1.99448 16 C 2 S Cor( 1S) 1.99895 -10.29807 17 C 2 S Val( 2S) 0.94270 -0.40839 18 C 2 S Ryd( 3S) 0.00048 0.80710 19 C 2 S Ryd( 4S) 0.00005 3.98125 20 C 2 px Val( 2p) 1.11532 -0.28040 21 C 2 px Ryd( 3p) 0.00541 0.81167 22 C 2 py Val( 2p) 1.05596 -0.30144 23 C 2 py Ryd( 3p) 0.00471 0.94959 24 C 2 pz Val( 2p) 1.07020 -0.32718 25 C 2 pz Ryd( 3p) 0.00033 0.48064 26 C 2 dxy Ryd( 3d) 0.00061 2.23991 27 C 2 dxz Ryd( 3d) 0.00073 1.69485 28 C 2 dyz Ryd( 3d) 0.00021 1.64454 29 C 2 dx2y2 Ryd( 3d) 0.00095 2.17989 30 C 2 dz2 Ryd( 3d) 0.00041 2.07246 31 C 3 S Cor( 1S) 1.99907 -10.26875 32 C 3 S Val( 2S) 0.98355 -0.39213 33 C 3 S Ryd( 3S) 0.00058 0.98014 34 C 3 S Ryd( 4S) 0.00003 3.86039 35 C 3 px Val( 2p) 1.15256 -0.25248 36 C 3 px Ryd( 3p) 0.00447 0.82359 37 C 3 py Val( 2p) 1.10012 -0.24845 38 C 3 py Ryd( 3p) 0.00401 0.64007 39 C 3 pz Val( 2p) 0.89047 -0.30247 40 C 3 pz Ryd( 3p) 0.00051 0.43473 41 C 3 dxy Ryd( 3d) 0.00095 2.14147 42 C 3 dxz Ryd( 3d) 0.00031 1.62772 43 C 3 dyz Ryd( 3d) 0.00052 1.68176 44 C 3 dx2y2 Ryd( 3d) 0.00058 2.18593 45 C 3 dz2 Ryd( 3d) 0.00046 2.07690 46 C 4 S Cor( 1S) 1.99917 -10.25343 47 C 4 S Val( 2S) 0.99615 -0.38604 48 C 4 S Ryd( 3S) 0.00061 0.95519 49 C 4 S Ryd( 4S) 0.00002 3.88712 50 C 4 px Val( 2p) 1.17835 -0.24326 51 C 4 px Ryd( 3p) 0.00557 0.82845 52 C 4 py Val( 2p) 1.07618 -0.23054 53 C 4 py Ryd( 3p) 0.00477 0.62349 54 C 4 pz Val( 2p) 0.95779 -0.28972 55 C 4 pz Ryd( 3p) 0.00037 0.44789 56 C 4 dxy Ryd( 3d) 0.00081 2.15143 57 C 4 dxz Ryd( 3d) 0.00040 1.63153 58 C 4 dyz Ryd( 3d) 0.00034 1.70017 59 C 4 dx2y2 Ryd( 3d) 0.00072 2.16978 60 C 4 dz2 Ryd( 3d) 0.00045 2.06620 61 C 5 S Cor( 1S) 1.99915 -10.26508 62 C 5 S Val( 2S) 1.00688 -0.39561 63 C 5 S Ryd( 3S) 0.00048 0.95286 64 C 5 S Ryd( 4S) 0.00003 3.88000 65 C 5 px Val( 2p) 1.04303 -0.22586 66 C 5 px Ryd( 3p) 0.00395 0.51972 67 C 5 py Val( 2p) 1.21702 -0.24847 68 C 5 py Ryd( 3p) 0.00534 0.92844 69 C 5 pz Val( 2p) 0.81605 -0.28974 70 C 5 pz Ryd( 3p) 0.00017 0.44502 71 C 5 dxy Ryd( 3d) 0.00070 2.16919 72 C 5 dxz Ryd( 3d) 0.00052 1.72531 73 C 5 dyz Ryd( 3d) 0.00040 1.58824 74 C 5 dx2y2 Ryd( 3d) 0.00095 2.13787 75 C 5 dz2 Ryd( 3d) 0.00045 2.05429 76 C 6 S Cor( 1S) 1.99917 -10.25297 77 C 6 S Val( 2S) 0.99703 -0.38569 78 C 6 S Ryd( 3S) 0.00060 0.95298 79 C 6 S Ryd( 4S) 0.00003 3.89142 80 C 6 px Val( 2p) 1.17734 -0.24238 81 C 6 px Ryd( 3p) 0.00547 0.83022 82 C 6 py Val( 2p) 1.07786 -0.22966 83 C 6 py Ryd( 3p) 0.00475 0.62408 84 C 6 pz Val( 2p) 0.95213 -0.28898 85 C 6 pz Ryd( 3p) 0.00033 0.44867 86 C 6 dxy Ryd( 3d) 0.00082 2.15232 87 C 6 dxz Ryd( 3d) 0.00040 1.63197 88 C 6 dyz Ryd( 3d) 0.00035 1.70087 89 C 6 dx2y2 Ryd( 3d) 0.00072 2.16863 90 C 6 dz2 Ryd( 3d) 0.00045 2.06558 91 C 7 S Cor( 1S) 1.99908 -10.26498 92 C 7 S Val( 2S) 0.98473 -0.38915 93 C 7 S Ryd( 3S) 0.00059 0.96629 94 C 7 S Ryd( 4S) 0.00003 3.88218 95 C 7 px Val( 2p) 1.15679 -0.25032 96 C 7 px Ryd( 3p) 0.00457 0.82340 97 C 7 py Val( 2p) 1.09917 -0.24527 98 C 7 py Ryd( 3p) 0.00549 0.64550 99 C 7 pz Val( 2p) 0.88574 -0.29944 100 C 7 pz Ryd( 3p) 0.00062 0.43834 101 C 7 dxy Ryd( 3d) 0.00093 2.15400 102 C 7 dxz Ryd( 3d) 0.00031 1.63104 103 C 7 dyz Ryd( 3d) 0.00050 1.68451 104 C 7 dx2y2 Ryd( 3d) 0.00061 2.18671 105 C 7 dz2 Ryd( 3d) 0.00046 2.07727 106 H 8 S Val( 1S) 0.72215 -0.07302 107 H 8 S Ryd( 2S) 0.00122 0.40061 108 H 9 S Val( 1S) 0.71613 -0.04986 109 H 9 S Ryd( 2S) 0.00056 0.40942 110 H 10 S Val( 1S) 0.71853 -0.05588 111 H 10 S Ryd( 2S) 0.00059 0.40416 112 H 11 S Val( 1S) 0.71588 -0.05061 113 H 11 S Ryd( 2S) 0.00055 0.40876 114 H 12 S Val( 1S) 0.72762 -0.08052 115 H 12 S Ryd( 2S) 0.00075 0.39741 116 F 13 S Cor( 1S) 1.99992 -24.71628 117 F 13 S Val( 2S) 1.81859 -1.53153 118 F 13 S Ryd( 3S) 0.00030 1.81264 119 F 13 S Ryd( 4S) 0.00003 3.60327 120 F 13 px Val( 2p) 1.71864 -0.69354 121 F 13 px Ryd( 3p) 0.00044 1.30387 122 F 13 py Val( 2p) 1.87738 -0.67507 123 F 13 py Ryd( 3p) 0.00112 1.27352 124 F 13 pz Val( 2p) 1.79031 -0.66199 125 F 13 pz Ryd( 3p) 0.00050 1.01434 126 F 13 dxy Ryd( 3d) 0.00129 2.35982 127 F 13 dxz Ryd( 3d) 0.00195 1.75561 128 F 13 dyz Ryd( 3d) 0.00069 1.64224 129 F 13 dx2y2 Ryd( 3d) 0.00176 1.99694 130 F 13 dz2 Ryd( 3d) 0.00029 1.90014 131 H 14 S Val( 1S) 0.75982 -0.15672 132 H 14 S Ryd( 2S) 0.00093 0.38301 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.58701 1.99924 3.38711 0.02664 5.41299 C 2 -0.19702 1.99895 4.18418 0.01389 6.19702 C 3 -0.13819 1.99907 4.12670 0.01241 6.13819 C 4 -0.22170 1.99917 4.20847 0.01405 6.22170 C 5 -0.09509 1.99915 4.08297 0.01297 6.09509 C 6 -0.21742 1.99917 4.20435 0.01390 6.21742 C 7 -0.13962 1.99908 4.12644 0.01410 6.13962 H 8 0.27662 0.00000 0.72215 0.00122 0.72338 H 9 0.28331 0.00000 0.71613 0.00056 0.71669 H 10 0.28089 0.00000 0.71853 0.00059 0.71911 H 11 0.28356 0.00000 0.71588 0.00055 0.71644 H 12 0.27163 0.00000 0.72762 0.00075 0.72837 F 13 -0.21323 1.99992 7.20492 0.00838 9.21323 H 14 0.23925 0.00000 0.75982 0.00093 0.76075 ======================================================================= * Total * 1.00000 15.99377 39.88528 0.12095 56.00000 Natural Population -------------------------------------------------------- Core 15.99377 ( 99.9611% of 16) Valence 39.88528 ( 99.7132% of 40) Natural Minimal Basis 55.87905 ( 99.7840% of 56) Natural Rydberg Basis 0.12095 ( 0.2160% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 2.37)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.94)2p( 3.24)3p( 0.01) C 3 [core]2S( 0.98)2p( 3.14)3p( 0.01) C 4 [core]2S( 1.00)2p( 3.21)3p( 0.01) C 5 [core]2S( 1.01)2p( 3.08)3p( 0.01) C 6 [core]2S( 1.00)2p( 3.21)3p( 0.01) C 7 [core]2S( 0.98)2p( 3.14)3p( 0.01) H 8 1S( 0.72) H 9 1S( 0.72) H 10 1S( 0.72) H 11 1S( 0.72) H 12 1S( 0.73) F 13 [core]2S( 1.82)2p( 5.39)3d( 0.01) 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 52.70528 3.29472 8 15 0 5 3 4 0.51 2(2) 1.90 52.70528 3.29472 8 15 0 5 3 4 0.51 3(1) 1.80 52.70528 3.29472 8 15 0 5 3 4 0.51 4(2) 1.80 52.70528 3.29472 8 15 0 5 3 4 0.51 5(1) 1.70 52.50078 3.49922 8 14 0 6 3 4 0.51 6(2) 1.70 52.50078 3.49922 8 14 0 6 3 4 0.51 7(1) 1.60 53.86291 2.13709 8 16 0 4 1 4 0.38 8(2) 1.60 53.86291 2.13709 8 16 0 4 1 4 0.38 9(1) 1.50 54.18143 1.81857 8 17 0 3 0 4 0.50 10(2) 1.50 54.16974 1.83026 8 17 0 3 0 4 0.51 11(3) 1.50 53.86291 2.13709 8 16 0 4 1 4 0.38 12(4) 1.50 54.18143 1.81857 8 17 0 3 0 4 0.50 13(5) 1.50 54.16974 1.83026 8 17 0 3 0 4 0.51 14(6) 1.50 53.86291 2.13709 8 16 0 4 1 4 0.38 15(7) 1.50 54.18143 1.81857 8 17 0 3 0 4 0.50 16(8) 1.50 54.16974 1.83026 8 17 0 3 0 4 0.51 17(9) 1.50 53.86291 2.13709 8 16 0 4 1 4 0.38 18(1) 1.50 54.18143 1.81857 8 17 0 3 0 4 0.50 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 15.99378 ( 99.961% of 16) Valence Lewis 38.18765 ( 95.469% of 40) ================== ============================ Total Lewis 54.18143 ( 96.753% of 56) ----------------------------------------------------- Valence non-Lewis 1.73880 ( 3.105% of 56) Rydberg non-Lewis 0.07976 ( 0.142% of 56) ================== ============================ Total non-Lewis 1.81857 ( 3.247% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98891) BD ( 1) C 1 - C 2 ( 48.73%) 0.6981* C 1 s( 38.06%)p 1.63( 61.90%)d 0.00( 0.04%) -0.0002 -0.6169 -0.0078 -0.0025 -0.0382 0.0088 0.7858 -0.0003 0.0000 0.0000 0.0061 0.0000 0.0000 0.0194 0.0059 ( 51.27%) 0.7160* C 2 s( 27.90%)p 2.58( 72.05%)d 0.00( 0.05%) 0.0001 -0.5282 -0.0040 0.0022 -0.0049 -0.0006 -0.8488 0.0081 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0191 0.0109 2. (1.99751) BD ( 1) C 1 - F 13 ( 26.35%) 0.5134* C 1 s( 25.68%)p 2.88( 73.85%)d 0.02( 0.47%) -0.0001 0.5031 -0.0606 -0.0050 0.7406 0.0600 0.4287 0.0507 0.0000 0.0000 0.0538 0.0000 0.0000 0.0310 -0.0293 ( 73.65%) 0.8582* F 13 s( 33.14%)p 2.01( 66.77%)d 0.00( 0.09%) 0.0000 0.5756 -0.0094 0.0004 -0.7105 0.0067 -0.4036 0.0015 0.0000 0.0000 0.0231 0.0000 0.0000 0.0123 -0.0129 3. (1.99112) BD ( 1) C 1 - H 14 ( 62.50%) 0.7906* C 1 s( 36.35%)p 1.75( 63.57%)d 0.00( 0.08%) -0.0002 0.6026 0.0177 -0.0004 -0.6640 0.0187 0.4409 0.0069 0.0000 0.0000 -0.0255 0.0000 0.0000 0.0080 -0.0097 ( 37.50%) 0.6124* H 14 s(100.00%) 1.0000 0.0039 4. (1.98062) BD ( 1) C 2 - C 3 ( 51.93%) 0.7207* C 2 s( 36.23%)p 1.76( 63.73%)d 0.00( 0.04%) -0.0002 0.6019 -0.0040 0.0007 -0.7071 -0.0111 -0.3704 0.0103 0.0000 0.0000 0.0131 0.0000 0.0000 0.0086 -0.0117 ( 48.07%) 0.6933* C 3 s( 33.63%)p 1.97( 66.31%)d 0.00( 0.05%) 0.0000 0.5799 -0.0102 0.0005 0.6943 -0.0018 0.4247 0.0256 0.0000 0.0000 0.0162 0.0000 0.0000 0.0095 -0.0128 5. (1.51250) BD ( 2) C 2 - C 3 ( 58.44%) 0.7645* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0038 0.0000 -0.0117 0.0008 0.0000 0.0000 ( 41.56%) 0.6447* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0053 0.0000 0.0219 0.0020 0.0000 0.0000 6. (1.98140) BD ( 1) C 2 - C 7 ( 51.96%) 0.7209* C 2 s( 35.83%)p 1.79( 64.13%)d 0.00( 0.04%) -0.0001 0.5986 -0.0016 0.0010 0.7067 0.0098 -0.3764 0.0082 0.0000 0.0000 -0.0133 0.0000 0.0000 0.0083 -0.0116 ( 48.04%) 0.6931* C 7 s( 33.56%)p 1.98( 66.38%)d 0.00( 0.05%) 0.0000 0.5792 -0.0105 0.0005 -0.6958 0.0021 0.4232 0.0251 0.0000 0.0000 -0.0160 0.0000 0.0000 0.0099 -0.0128 7. (1.98157) BD ( 1) C 3 - C 4 ( 50.89%) 0.7133* C 3 s( 35.52%)p 1.81( 64.44%)d 0.00( 0.04%) -0.0001 0.5959 -0.0067 0.0007 -0.0069 -0.0330 -0.8020 -0.0102 0.0000 0.0000 -0.0039 0.0000 0.0000 -0.0156 -0.0109 ( 49.11%) 0.7008* C 4 s( 33.96%)p 1.94( 65.99%)d 0.00( 0.04%) 0.0000 0.5827 -0.0100 0.0002 -0.0076 -0.0340 0.8115 0.0154 0.0000 0.0000 0.0033 0.0000 0.0000 -0.0173 -0.0116 8. (1.98199) BD ( 1) C 3 - H 12 ( 63.60%) 0.7975* C 3 s( 30.80%)p 2.24( 69.15%)d 0.00( 0.05%) 0.0003 -0.5548 -0.0129 0.0009 0.7183 -0.0054 -0.4184 0.0191 0.0000 0.0000 0.0176 0.0000 0.0000 -0.0081 0.0124 ( 36.40%) 0.6033* H 12 s(100.00%) -1.0000 -0.0017 9. (1.98533) BD ( 1) C 4 - C 5 ( 50.04%) 0.7074* C 4 s( 34.23%)p 1.92( 65.72%)d 0.00( 0.05%) 0.0000 0.5851 -0.0079 0.0005 0.6966 -0.0035 -0.4130 -0.0372 0.0000 0.0000 -0.0139 0.0000 0.0000 0.0111 -0.0118 ( 49.96%) 0.7068* C 5 s( 34.34%)p 1.91( 65.62%)d 0.00( 0.05%) -0.0001 0.5859 -0.0079 0.0006 -0.7063 -0.0283 0.3950 -0.0216 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0066 -0.0115 10. (1.51302) BD ( 2) C 4 - C 5 ( 55.67%) 0.7461* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0097 0.0000 0.0210 0.0067 0.0000 0.0000 ( 44.33%) 0.6658* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0075 0.0000 -0.0115 0.0220 0.0000 0.0000 11. (1.98302) BD ( 1) C 4 - H 11 ( 64.20%) 0.8012* C 4 s( 31.77%)p 2.15( 68.18%)d 0.00( 0.05%) 0.0003 -0.5635 -0.0135 0.0005 0.7161 -0.0148 0.4107 -0.0081 0.0000 0.0000 -0.0163 0.0000 0.0000 -0.0094 0.0121 ( 35.80%) 0.5984* H 11 s(100.00%) -1.0000 -0.0015 12. (1.98547) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.05%) -0.0001 0.5860 -0.0078 0.0005 0.7064 0.0283 0.3947 -0.0216 0.0000 0.0000 0.0167 0.0000 0.0000 0.0066 -0.0116 ( 50.00%) 0.7071* C 6 s( 34.17%)p 1.92( 65.78%)d 0.00( 0.05%) 0.0000 0.5845 -0.0082 0.0004 -0.6967 0.0034 -0.4136 -0.0372 0.0000 0.0000 0.0141 0.0000 0.0000 0.0111 -0.0118 13. (1.98339) BD ( 1) C 5 - H 10 ( 64.07%) 0.8004* C 5 s( 31.27%)p 2.20( 68.67%)d 0.00( 0.05%) 0.0003 -0.5591 -0.0122 0.0008 0.0002 0.0000 0.8285 -0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.0121 ( 35.93%) 0.5994* H 10 s(100.00%) -1.0000 -0.0016 14. (1.98200) BD ( 1) C 6 - C 7 ( 49.22%) 0.7016* C 6 s( 34.03%)p 1.94( 65.93%)d 0.00( 0.04%) 0.0000 0.5833 -0.0093 0.0004 0.0072 0.0339 0.8111 0.0148 0.0000 0.0000 -0.0033 0.0000 0.0000 -0.0172 -0.0115 ( 50.78%) 0.7126* C 7 s( 35.36%)p 1.83( 64.60%)d 0.00( 0.04%) -0.0001 0.5946 -0.0073 0.0006 0.0063 0.0333 -0.8030 -0.0101 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0157 -0.0109 15. (1.63634) BD ( 2) C 6 - C 7 ( 52.32%) 0.7233* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0094 0.0000 -0.0142 0.0167 0.0000 0.0000 ( 47.68%) 0.6905* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0085 0.0000 -0.0115 -0.0185 0.0000 0.0000 16. (1.98317) BD ( 1) C 6 - H 9 ( 64.19%) 0.8012* C 6 s( 31.76%)p 2.15( 68.19%)d 0.00( 0.05%) -0.0003 0.5634 0.0133 -0.0006 0.7160 -0.0146 -0.4110 0.0083 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0093 -0.0121 ( 35.81%) 0.5984* H 9 s(100.00%) 1.0000 0.0015 17. (1.98214) BD ( 1) C 7 - H 8 ( 63.89%) 0.7993* C 7 s( 31.04%)p 2.22( 68.91%)d 0.00( 0.05%) -0.0003 0.5569 0.0134 -0.0008 0.7169 -0.0068 0.4180 -0.0183 0.0000 0.0000 0.0174 0.0000 0.0000 0.0082 -0.0124 ( 36.11%) 0.6009* H 8 s(100.00%) 1.0000 0.0024 18. (1.99925) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99895) CR ( 1) C 2 s(100.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99908) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99915) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99918) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99908) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99992) CR ( 1) F 13 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.62431) LP*( 1) C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0283 0.0000 0.0271 -0.0040 0.0000 0.0000 27. (1.99008) LP ( 1) F 13 s( 66.85%)p 0.50( 33.14%)d 0.00( 0.01%) -0.0002 0.8176 0.0048 -0.0001 0.5034 -0.0043 0.2793 -0.0028 0.0000 0.0000 -0.0052 0.0000 0.0000 -0.0029 0.0041 28. (1.95517) LP ( 2) F 13 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0047 -0.0038 -0.0022 -0.4908 -0.0024 0.8707 0.0035 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0273 0.0007 29. (1.79289) LP ( 3) F 13 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0032 0.0000 -0.0327 -0.0190 0.0000 0.0000 30. (0.00837) RY*( 1) C 1 s( 10.84%)p 8.09( 87.77%)d 0.13( 1.39%) 0.0000 0.0498 0.3180 -0.0693 0.0593 -0.8052 0.0555 -0.4719 0.0000 0.0000 0.0486 0.0000 0.0000 -0.0993 0.0404 31. (0.00318) RY*( 2) C 1 s( 9.45%)p 2.27( 21.43%)d 7.31( 69.11%) 0.0000 -0.0025 0.3046 0.0417 0.0216 -0.2323 -0.0097 0.3998 0.0000 0.0000 -0.4020 0.0000 0.0000 0.7270 -0.0301 32. (0.00235) RY*( 3) C 1 s( 0.00%)p 1.00( 1.85%)d52.96( 98.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0131 0.1355 0.0000 0.7239 0.6763 0.0000 0.0000 33. (0.00170) RY*( 4) C 1 s( 19.25%)p 2.82( 54.25%)d 1.38( 26.50%) 0.0000 0.0121 0.4376 -0.0293 0.0584 0.4802 0.0144 -0.5552 0.0000 0.0000 -0.5090 0.0000 0.0000 -0.0027 0.0768 34. (0.00022) RY*( 5) C 1 s( 45.34%)p 0.59( 26.74%)d 0.62( 27.92%) 0.0000 0.0001 0.6723 0.0379 0.0265 0.0372 0.0191 0.5147 0.0000 0.0000 0.0734 0.0000 0.0000 -0.5101 0.1167 35. (0.00017) RY*( 6) C 1 s( 0.00%)p 1.00( 92.49%)d 0.08( 7.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0243 0.9614 0.0000 0.0685 -0.2654 0.0000 0.0000 36. (0.00007) RY*( 7) C 1 s( 73.37%)p 0.02( 1.69%)d 0.34( 24.94%) 37. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 5.74%)d16.44( 94.26%) 38. (0.00001) RY*( 9) C 1 s( 21.93%)p 0.39( 8.54%)d 3.17( 69.53%) 39. (0.00001) RY*(10) C 1 s( 19.72%)p 0.01( 0.26%)d 4.06( 80.02%) 40. (0.00577) RY*( 1) C 2 s( 1.29%)p74.09( 95.90%)d 2.16( 2.80%) 0.0000 -0.0035 0.1121 0.0191 -0.0087 0.7666 0.0101 0.6093 0.0000 0.0000 0.1004 0.0000 0.0000 0.1338 0.0043 41. (0.00461) RY*( 2) C 2 s( 0.85%)p99.99( 92.28%)d 8.12( 6.87%) 0.0000 -0.0045 0.0918 -0.0046 0.0087 -0.6255 0.0158 0.7288 0.0000 0.0000 -0.0809 0.0000 0.0000 0.2475 0.0308 42. (0.00086) RY*( 3) C 2 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0113 -0.0741 0.0000 0.9956 0.0561 0.0000 0.0000 43. (0.00041) RY*( 4) C 2 s( 0.00%)p 1.00( 63.18%)d 0.58( 36.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.7948 0.0000 0.0929 -0.5996 0.0000 0.0000 44. (0.00035) RY*( 5) C 2 s( 84.98%)p 0.00( 0.34%)d 0.17( 14.69%) 0.0000 0.0016 0.9214 0.0293 -0.0066 -0.0077 -0.0119 -0.0560 0.0000 0.0000 -0.2622 0.0000 0.0000 -0.2794 -0.0073 45. (0.00015) RY*( 6) C 2 s( 10.39%)p 0.27( 2.80%)d 8.36( 86.82%) 0.0000 0.0036 0.3222 -0.0028 0.0175 -0.1073 0.0017 -0.1272 0.0000 0.0000 0.8856 0.0000 0.0000 0.2557 0.1359 46. (0.00010) RY*( 7) C 2 s( 5.17%)p 1.63( 8.40%)d16.73( 86.44%) 47. (0.00008) RY*( 8) C 2 s( 0.00%)p 1.00( 36.27%)d 1.76( 63.73%) 48. (0.00006) RY*( 9) C 2 s( 60.56%)p 0.00( 0.13%)d 0.65( 39.31%) 49. (0.00001) RY*(10) C 2 s( 36.81%)p 0.01( 0.24%)d 1.71( 62.95%) 50. (0.00448) RY*( 1) C 3 s( 0.02%)p99.99( 93.11%)d99.99( 6.87%) 0.0000 0.0113 -0.0045 -0.0031 0.0276 0.7652 -0.0168 -0.5870 0.0000 0.0000 -0.2292 0.0000 0.0000 0.1254 -0.0224 51. (0.00231) RY*( 2) C 3 s( 0.49%)p99.99( 96.93%)d 5.22( 2.57%) 0.0000 -0.0112 0.0677 0.0148 0.0205 -0.5922 0.0221 -0.7859 0.0000 0.0000 0.1007 0.0000 0.0000 0.1237 0.0172 52. (0.00107) RY*( 3) C 3 s( 0.00%)p 1.00( 44.31%)d 1.26( 55.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 0.6655 0.0000 0.4151 0.6202 0.0000 0.0000 53. (0.00026) RY*( 4) C 3 s( 0.00%)p 1.00( 44.98%)d 1.22( 55.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 -0.6707 0.0000 -0.0319 0.7411 0.0000 0.0000 54. (0.00023) RY*( 5) C 3 s( 95.62%)p 0.01( 0.55%)d 0.04( 3.84%) 0.0000 0.0034 0.9720 0.1071 0.0178 -0.0007 -0.0073 0.0713 0.0000 0.0000 -0.1832 0.0000 0.0000 0.0451 0.0528 55. (0.00008) RY*( 6) C 3 s( 3.50%)p 0.99( 3.47%)d26.59( 93.03%) 56. (0.00004) RY*( 7) C 3 s( 54.86%)p 0.01( 0.67%)d 0.81( 44.46%) 57. (0.00002) RY*( 8) C 3 s( 5.41%)p 0.99( 5.36%)d16.50( 89.23%) 58. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 10.76%)d 8.29( 89.24%) 59. (0.00001) RY*(10) C 3 s( 40.15%)p 0.00( 0.01%)d 1.49( 59.85%) 60. (0.00509) RY*( 1) C 4 s( 0.36%)p99.99( 93.14%)d17.82( 6.50%) 0.0000 -0.0138 0.0578 0.0105 -0.0286 -0.8589 -0.0189 -0.4388 0.0000 0.0000 -0.2192 0.0000 0.0000 -0.1285 0.0195 61. (0.00285) RY*( 2) C 4 s( 0.08%)p99.99( 98.44%)d17.99( 1.48%) 0.0000 -0.0008 0.0286 0.0017 -0.0208 0.4592 0.0340 -0.8786 0.0000 0.0000 0.0353 0.0000 0.0000 -0.1164 0.0009 62. (0.00035) RY*( 3) C 4 s( 0.00%)p 1.00( 0.94%)d99.99( 99.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 -0.0965 0.0000 -0.6188 0.7796 0.0000 0.0000 63. (0.00028) RY*( 4) C 4 s( 0.00%)p 1.00( 88.23%)d 0.13( 11.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.9393 0.0000 0.2025 0.2770 0.0000 0.0000 64. (0.00020) RY*( 5) C 4 s( 94.37%)p 0.00( 0.06%)d 0.06( 5.57%) 0.0000 0.0029 0.9690 0.0694 0.0165 0.0070 0.0148 0.0099 0.0000 0.0000 0.0824 0.0000 0.0000 0.2188 0.0315 65. (0.00009) RY*( 6) C 4 s( 2.26%)p 0.68( 1.54%)d42.65( 96.20%) 66. (0.00004) RY*( 7) C 4 s( 45.10%)p 0.02( 1.04%)d 1.19( 53.86%) 67. (0.00001) RY*( 8) C 4 s( 10.28%)p 0.57( 5.88%)d 8.16( 83.84%) 68. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 10.88%)d 8.19( 89.12%) 69. (0.00001) RY*(10) C 4 s( 47.58%)p 0.00( 0.01%)d 1.10( 52.41%) 70. (0.00463) RY*( 1) C 5 s( 0.44%)p99.99( 91.50%)d18.35( 8.06%) 0.0000 -0.0133 0.0641 0.0103 -0.0001 0.0009 -0.0354 -0.9559 0.0000 0.0000 -0.0006 0.0000 0.0000 0.2831 0.0225 71. (0.00247) RY*( 2) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0021 0.0004 0.0367 -0.9914 0.0000 -0.0010 0.0000 0.0000 0.1259 0.0000 0.0000 -0.0005 0.0002 72. (0.00063) RY*( 3) C 5 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0115 -0.0232 0.0000 0.9996 -0.0084 0.0000 0.0000 73. (0.00016) RY*( 4) C 5 s( 88.51%)p 0.00( 0.08%)d 0.13( 11.42%) 0.0000 0.0045 0.9249 0.1718 -0.0010 0.0063 0.0204 -0.0180 0.0000 0.0000 0.0323 0.0000 0.0000 -0.2876 0.1743 74. (0.00014) RY*( 5) C 5 s( 0.00%)p 1.00( 83.32%)d 0.20( 16.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0018 0.9128 0.0000 0.0247 0.4076 0.0000 0.0000 75. (0.00010) RY*( 6) C 5 s( 0.09%)p18.25( 1.64%)d99.99( 98.27%) 0.0000 0.0002 0.0291 0.0072 0.0284 -0.1248 0.0007 -0.0007 0.0000 0.0000 -0.9912 0.0000 0.0000 -0.0114 0.0081 76. (0.00004) RY*( 7) C 5 s( 65.06%)p 0.00( 0.27%)d 0.53( 34.67%) 77. (0.00001) RY*( 8) C 5 s( 8.49%)p 0.97( 8.20%)d 9.82( 83.31%) 78. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 16.67%)d 5.00( 83.33%) 79. (0.00000) RY*(10) C 5 s( 37.46%)p 0.00( 0.00%)d 1.67( 62.54%) 80. (0.00502) RY*( 1) C 6 s( 0.34%)p99.99( 93.02%)d19.72( 6.65%) 0.0000 -0.0139 0.0556 0.0094 0.0290 0.8511 -0.0185 -0.4523 0.0000 0.0000 0.2213 0.0000 0.0000 -0.1306 0.0206 81. (0.00282) RY*( 2) C 6 s( 0.07%)p99.99( 98.46%)d21.13( 1.47%) 0.0000 -0.0008 0.0263 0.0010 0.0206 -0.4716 0.0338 -0.8721 0.0000 0.0000 -0.0421 0.0000 0.0000 -0.1135 0.0001 82. (0.00035) RY*( 3) C 6 s( 0.00%)p 1.00( 2.27%)d43.09( 97.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0061 -0.1505 0.0000 0.5968 0.7881 0.0000 0.0000 83. (0.00025) RY*( 4) C 6 s( 0.00%)p 1.00( 85.21%)d 0.17( 14.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.9231 0.0000 -0.2005 0.3281 0.0000 0.0000 84. (0.00021) RY*( 5) C 6 s( 95.31%)p 0.00( 0.06%)d 0.05( 4.63%) 0.0000 0.0028 0.9728 0.0822 -0.0176 0.0009 0.0126 0.0125 0.0000 0.0000 -0.1235 0.0000 0.0000 0.1728 0.0344 85. (0.00009) RY*( 6) C 6 s( 0.71%)p 2.14( 1.52%)d99.99( 97.77%) 86. (0.00004) RY*( 7) C 6 s( 47.40%)p 0.02( 1.00%)d 1.09( 51.59%) 87. (0.00001) RY*( 8) C 6 s( 12.51%)p 0.48( 6.03%)d 6.51( 81.45%) 88. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 12.57%)d 6.96( 87.43%) 89. (0.00001) RY*(10) C 6 s( 43.69%)p 0.00( 0.01%)d 1.29( 56.30%) 90. (0.00548) RY*( 1) C 7 s( 0.06%)p99.99( 95.37%)d71.41( 4.57%) 0.0000 0.0070 0.0243 -0.0010 -0.0326 -0.5343 -0.0087 -0.8167 0.0000 0.0000 0.1668 0.0000 0.0000 0.1329 -0.0146 91. (0.00296) RY*( 2) C 7 s( 0.35%)p99.99( 95.97%)d10.62( 3.69%) 0.0000 -0.0137 0.0560 0.0122 -0.0086 0.8063 0.0275 -0.5556 0.0000 0.0000 -0.1833 0.0000 0.0000 0.0506 0.0264 92. (0.00096) RY*( 3) C 7 s( 0.00%)p 1.00( 55.34%)d 0.81( 44.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.7438 0.0000 -0.3738 0.5540 0.0000 0.0000 93. (0.00023) RY*( 4) C 7 s( 0.00%)p 1.00( 34.68%)d 1.88( 65.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 -0.5888 0.0000 0.0260 0.8078 0.0000 0.0000 94. (0.00021) RY*( 5) C 7 s( 95.61%)p 0.01( 0.56%)d 0.04( 3.83%) 0.0000 0.0041 0.9702 0.1215 -0.0173 0.0039 -0.0090 0.0719 0.0000 0.0000 0.1435 0.0000 0.0000 0.1049 0.0821 95. (0.00008) RY*( 6) C 7 s( 2.09%)p 1.27( 2.67%)d45.48( 95.24%) 96. (0.00004) RY*( 7) C 7 s( 63.94%)p 0.00( 0.25%)d 0.56( 35.81%) 97. (0.00004) RY*( 8) C 7 s( 3.41%)p 1.54( 5.27%)d26.76( 91.32%) 98. (0.00000) RY*( 9) C 7 s( 0.00%)p 1.00( 10.04%)d 8.96( 89.96%) 99. (0.00001) RY*(10) C 7 s( 34.58%)p 0.00( 0.03%)d 1.89( 65.40%) 100. (0.00123) RY*( 1) H 8 s(100.00%) -0.0024 1.0000 101. (0.00056) RY*( 1) H 9 s(100.00%) -0.0015 1.0000 102. (0.00059) RY*( 1) H 10 s(100.00%) -0.0016 1.0000 103. (0.00056) RY*( 1) H 11 s(100.00%) -0.0015 1.0000 104. (0.00075) RY*( 1) H 12 s(100.00%) -0.0017 1.0000 105. (0.00148) RY*( 1) F 13 s( 1.57%)p59.37( 93.45%)d 3.16( 4.98%) 0.0000 -0.0011 0.1013 0.0740 0.0010 0.4593 -0.0021 -0.8506 0.0000 0.0000 -0.1217 0.0000 0.0000 0.1868 -0.0069 106. (0.00056) RY*( 2) F 13 s( 0.00%)p 1.00( 86.45%)d 0.16( 13.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.9297 0.0000 0.2525 0.2678 0.0000 0.0000 107. (0.00011) RY*( 3) F 13 s( 90.40%)p 0.02( 1.96%)d 0.08( 7.64%) 0.0000 0.0004 0.9135 -0.2635 -0.0049 -0.1229 -0.0072 0.0666 0.0000 0.0000 0.0486 0.0000 0.0000 0.2502 0.1070 108. (0.00002) RY*( 4) F 13 s( 10.92%)p 7.70( 84.11%)d 0.45( 4.97%) 109. (0.00001) RY*( 5) F 13 s( 87.64%)p 0.14( 12.35%)d 0.00( 0.01%) 110. (0.00001) RY*( 6) F 13 s( 0.10%)p16.75( 1.74%)d99.99( 98.16%) 111. (0.00000) RY*( 7) F 13 s( 0.00%)p 1.00( 6.97%)d13.34( 93.03%) 112. (0.00000) RY*( 8) F 13 s( 0.00%)p 1.00( 6.72%)d13.89( 93.28%) 113. (0.00000) RY*( 9) F 13 s( 8.23%)p 0.74( 6.12%)d10.41( 85.65%) 114. (0.00001) RY*(10) F 13 s( 1.14%)p 0.40( 0.46%)d86.63( 98.41%) 115. (0.00094) RY*( 1) H 14 s(100.00%) -0.0039 1.0000 116. (0.03912) BD*( 1) C 1 - C 2 ( 51.27%) 0.7160* C 1 s( 38.06%)p 1.63( 61.90%)d 0.00( 0.04%) -0.0002 -0.6169 -0.0078 -0.0025 -0.0382 0.0088 0.7858 -0.0003 0.0000 0.0000 0.0061 0.0000 0.0000 0.0194 0.0059 ( 48.73%) -0.6981* C 2 s( 27.90%)p 2.58( 72.05%)d 0.00( 0.05%) 0.0001 -0.5282 -0.0040 0.0022 -0.0049 -0.0006 -0.8488 0.0081 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0191 0.0109 117. (0.00711) BD*( 1) C 1 - F 13 ( 73.65%) 0.8582* C 1 s( 25.68%)p 2.88( 73.85%)d 0.02( 0.47%) -0.0001 0.5031 -0.0606 -0.0050 0.7406 0.0600 0.4287 0.0507 0.0000 0.0000 0.0538 0.0000 0.0000 0.0310 -0.0293 ( 26.35%) -0.5134* F 13 s( 33.14%)p 2.01( 66.77%)d 0.00( 0.09%) 0.0000 0.5756 -0.0094 0.0004 -0.7105 0.0067 -0.4036 0.0015 0.0000 0.0000 0.0231 0.0000 0.0000 0.0123 -0.0129 118. (0.02109) BD*( 1) C 1 - H 14 ( 37.50%) 0.6124* C 1 s( 36.35%)p 1.75( 63.57%)d 0.00( 0.08%) 0.0002 -0.6026 -0.0177 0.0004 0.6640 -0.0187 -0.4409 -0.0069 0.0000 0.0000 0.0255 0.0000 0.0000 -0.0080 0.0097 ( 62.50%) -0.7906* H 14 s(100.00%) -1.0000 -0.0039 119. (0.01878) BD*( 1) C 2 - C 3 ( 48.07%) 0.6933* C 2 s( 36.23%)p 1.76( 63.73%)d 0.00( 0.04%) 0.0002 -0.6019 0.0040 -0.0007 0.7071 0.0111 0.3704 -0.0103 0.0000 0.0000 -0.0131 0.0000 0.0000 -0.0086 0.0117 ( 51.93%) -0.7207* C 3 s( 33.63%)p 1.97( 66.31%)d 0.00( 0.05%) 0.0000 -0.5799 0.0102 -0.0005 -0.6943 0.0018 -0.4247 -0.0256 0.0000 0.0000 -0.0162 0.0000 0.0000 -0.0095 0.0128 120. (0.44808) BD*( 2) C 2 - C 3 ( 41.56%) 0.6447* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0038 0.0000 0.0117 -0.0008 0.0000 0.0000 ( 58.44%) -0.7645* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 -0.0053 0.0000 -0.0219 -0.0020 0.0000 0.0000 121. (0.01978) BD*( 1) C 2 - C 7 ( 48.04%) 0.6931* C 2 s( 35.83%)p 1.79( 64.13%)d 0.00( 0.04%) 0.0001 -0.5986 0.0016 -0.0010 -0.7067 -0.0098 0.3764 -0.0082 0.0000 0.0000 0.0133 0.0000 0.0000 -0.0083 0.0116 ( 51.96%) -0.7209* C 7 s( 33.56%)p 1.98( 66.38%)d 0.00( 0.05%) 0.0000 -0.5792 0.0105 -0.0005 0.6958 -0.0021 -0.4232 -0.0251 0.0000 0.0000 0.0160 0.0000 0.0000 -0.0099 0.0128 122. (0.01189) BD*( 1) C 3 - C 4 ( 49.11%) 0.7008* C 3 s( 35.52%)p 1.81( 64.44%)d 0.00( 0.04%) 0.0001 -0.5959 0.0067 -0.0007 0.0069 0.0330 0.8020 0.0102 0.0000 0.0000 0.0039 0.0000 0.0000 0.0156 0.0109 ( 50.89%) -0.7133* C 4 s( 33.96%)p 1.94( 65.99%)d 0.00( 0.04%) 0.0000 -0.5827 0.0100 -0.0002 0.0076 0.0340 -0.8115 -0.0154 0.0000 0.0000 -0.0033 0.0000 0.0000 0.0173 0.0116 123. (0.00981) BD*( 1) C 3 - H 12 ( 36.40%) 0.6033* C 3 s( 30.80%)p 2.24( 69.15%)d 0.00( 0.05%) -0.0003 0.5548 0.0129 -0.0009 -0.7183 0.0054 0.4184 -0.0191 0.0000 0.0000 -0.0176 0.0000 0.0000 0.0081 -0.0124 ( 63.60%) -0.7975* H 12 s(100.00%) 1.0000 0.0017 124. (0.01258) BD*( 1) C 4 - C 5 ( 49.96%) 0.7068* C 4 s( 34.23%)p 1.92( 65.72%)d 0.00( 0.05%) 0.0000 -0.5851 0.0079 -0.0005 -0.6966 0.0035 0.4130 0.0372 0.0000 0.0000 0.0139 0.0000 0.0000 -0.0111 0.0118 ( 50.04%) -0.7074* C 5 s( 34.34%)p 1.91( 65.62%)d 0.00( 0.05%) 0.0001 -0.5859 0.0079 -0.0006 0.7063 0.0283 -0.3950 0.0216 0.0000 0.0000 0.0167 0.0000 0.0000 -0.0066 0.0115 125. (0.26163) BD*( 2) C 4 - C 5 ( 44.33%) 0.6658* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0097 0.0000 -0.0210 -0.0067 0.0000 0.0000 ( 55.67%) -0.7461* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0075 0.0000 0.0115 -0.0220 0.0000 0.0000 126. (0.00913) BD*( 1) C 4 - H 11 ( 35.80%) 0.5984* C 4 s( 31.77%)p 2.15( 68.18%)d 0.00( 0.05%) -0.0003 0.5635 0.0135 -0.0005 -0.7161 0.0148 -0.4107 0.0081 0.0000 0.0000 0.0163 0.0000 0.0000 0.0094 -0.0121 ( 64.20%) -0.8012* H 11 s(100.00%) 1.0000 0.0015 127. (0.01266) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.05%) 0.0001 -0.5860 0.0078 -0.0005 -0.7064 -0.0283 -0.3947 0.0216 0.0000 0.0000 -0.0167 0.0000 0.0000 -0.0066 0.0116 ( 50.00%) -0.7071* C 6 s( 34.17%)p 1.92( 65.78%)d 0.00( 0.05%) 0.0000 -0.5845 0.0082 -0.0004 0.6967 -0.0034 0.4136 0.0372 0.0000 0.0000 -0.0141 0.0000 0.0000 -0.0111 0.0118 128. (0.00924) BD*( 1) C 5 - H 10 ( 35.93%) 0.5994* C 5 s( 31.27%)p 2.20( 68.67%)d 0.00( 0.05%) -0.0003 0.5591 0.0122 -0.0008 -0.0002 0.0000 -0.8285 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 -0.0121 ( 64.07%) -0.8004* H 10 s(100.00%) 1.0000 0.0016 129. (0.01201) BD*( 1) C 6 - C 7 ( 50.78%) 0.7126* C 6 s( 34.03%)p 1.94( 65.93%)d 0.00( 0.04%) 0.0000 0.5833 -0.0093 0.0004 0.0072 0.0339 0.8111 0.0148 0.0000 0.0000 -0.0033 0.0000 0.0000 -0.0172 -0.0115 ( 49.22%) -0.7016* C 7 s( 35.36%)p 1.83( 64.60%)d 0.00( 0.04%) -0.0001 0.5946 -0.0073 0.0006 0.0063 0.0333 -0.8030 -0.0101 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0157 -0.0109 130. (0.20225) BD*( 2) C 6 - C 7 ( 47.68%) 0.6905* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0094 0.0000 0.0142 -0.0167 0.0000 0.0000 ( 52.32%) -0.7233* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0085 0.0000 0.0115 0.0185 0.0000 0.0000 131. (0.00922) BD*( 1) C 6 - H 9 ( 35.81%) 0.5984* C 6 s( 31.76%)p 2.15( 68.19%)d 0.00( 0.05%) 0.0003 -0.5634 -0.0133 0.0006 -0.7160 0.0146 0.4110 -0.0083 0.0000 0.0000 0.0164 0.0000 0.0000 -0.0093 0.0121 ( 64.19%) -0.8012* H 9 s(100.00%) -1.0000 -0.0015 132. (0.01010) BD*( 1) C 7 - H 8 ( 36.11%) 0.6009* C 7 s( 31.04%)p 2.22( 68.91%)d 0.00( 0.05%) 0.0003 -0.5569 -0.0134 0.0008 -0.7169 0.0068 -0.4180 0.0183 0.0000 0.0000 -0.0174 0.0000 0.0000 -0.0082 0.0124 ( 63.89%) -0.7993* H 8 s(100.00%) -1.0000 -0.0024 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 90.0 270.0 90.0 272.1 2.1 -- -- -- 3. BD ( 1) C 1 - H 14 90.0 150.0 90.0 145.2 4.8 -- -- -- 4. BD ( 1) C 2 - C 3 90.0 210.0 90.0 206.6 3.4 90.0 33.0 3.0 5. BD ( 2) C 2 - C 3 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) C 2 - C 7 90.0 330.0 90.0 332.8 2.8 90.0 147.1 2.9 7. BD ( 1) C 3 - C 4 90.0 270.0 90.0 267.2 2.8 90.0 92.9 2.9 9. BD ( 1) C 4 - C 5 90.0 330.0 90.0 327.0 3.0 90.0 153.1 3.1 10. BD ( 2) C 4 - C 5 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 5 - C 6 90.0 30.0 90.0 26.9 3.1 90.0 213.0 3.0 14. BD ( 1) C 6 - C 7 90.0 90.0 90.0 87.1 2.9 90.0 272.8 2.8 15. BD ( 2) C 6 - C 7 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 26. LP*( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 27. LP ( 1) F 13 -- -- 90.0 29.0 -- -- -- -- 28. LP ( 2) F 13 -- -- 90.0 119.4 -- -- -- -- 29. LP ( 3) F 13 -- -- 0.0 0.0 -- -- -- -- 120. BD*( 2) C 2 - C 3 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 125. BD*( 2) C 4 - C 5 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 130. BD*( 2) C 6 - C 7 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 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 / 50. RY*( 1) C 3 1.18 1.94 0.043 1. BD ( 1) C 1 - C 2 / 90. RY*( 1) C 7 1.31 1.83 0.044 1. BD ( 1) C 1 - C 2 /105. RY*( 1) F 13 0.62 2.10 0.032 1. BD ( 1) C 1 - C 2 /117. BD*( 1) C 1 - F 13 0.59 0.98 0.021 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 2 - C 3 0.84 1.20 0.028 1. BD ( 1) C 1 - C 2 /121. BD*( 1) C 2 - C 7 0.95 1.20 0.030 1. BD ( 1) C 1 - C 2 /122. BD*( 1) C 3 - C 4 1.80 1.22 0.042 1. BD ( 1) C 1 - C 2 /129. BD*( 1) C 6 - C 7 1.88 1.22 0.043 2. BD ( 1) C 1 - F 13 / 30. RY*( 1) C 1 1.02 1.89 0.039 2. BD ( 1) C 1 - F 13 / 41. RY*( 2) C 2 0.66 2.38 0.035 2. BD ( 1) C 1 - F 13 /119. BD*( 1) C 2 - C 3 0.96 1.70 0.036 3. BD ( 1) C 1 - H 14 / 40. RY*( 1) C 2 1.77 1.75 0.050 3. BD ( 1) C 1 - H 14 /105. RY*( 1) F 13 0.88 2.03 0.038 3. BD ( 1) C 1 - H 14 /117. BD*( 1) C 1 - F 13 1.38 0.92 0.032 3. BD ( 1) C 1 - H 14 /121. BD*( 1) C 2 - C 7 2.68 1.14 0.049 4. BD ( 1) C 2 - C 3 / 33. RY*( 4) C 1 0.63 1.95 0.031 4. BD ( 1) C 2 - C 3 / 60. RY*( 1) C 4 0.97 1.96 0.039 4. BD ( 1) C 2 - C 3 / 61. RY*( 2) C 4 1.41 1.44 0.040 4. BD ( 1) C 2 - C 3 / 90. RY*( 1) C 7 0.96 1.86 0.038 4. BD ( 1) C 2 - C 3 /116. BD*( 1) C 1 - C 2 0.64 1.04 0.023 4. BD ( 1) C 2 - C 3 /117. BD*( 1) C 1 - F 13 1.14 1.01 0.030 4. BD ( 1) C 2 - C 3 /121. BD*( 1) C 2 - C 7 3.12 1.23 0.055 4. BD ( 1) C 2 - C 3 /122. BD*( 1) C 3 - C 4 1.43 1.24 0.038 4. BD ( 1) C 2 - C 3 /123. BD*( 1) C 3 - H 12 0.79 1.19 0.027 4. BD ( 1) C 2 - C 3 /126. BD*( 1) C 4 - H 11 1.57 1.21 0.039 4. BD ( 1) C 2 - C 3 /132. BD*( 1) C 7 - H 8 1.66 1.19 0.040 5. BD ( 2) C 2 - C 3 / 26. LP*( 1) C 1 124.41 0.06 0.082 5. BD ( 2) C 2 - C 3 / 35. RY*( 6) C 1 0.87 0.85 0.028 5. BD ( 2) C 2 - C 3 / 63. RY*( 4) C 4 1.04 1.00 0.033 5. BD ( 2) C 2 - C 3 / 92. RY*( 3) C 7 1.25 1.45 0.044 5. BD ( 2) C 2 - C 3 /125. BD*( 2) C 4 - C 5 11.21 0.29 0.054 5. BD ( 2) C 2 - C 3 /130. BD*( 2) C 6 - C 7 16.62 0.29 0.067 6. BD ( 1) C 2 - C 7 / 30. RY*( 1) C 1 0.71 1.41 0.028 6. BD ( 1) C 2 - C 7 / 50. RY*( 1) C 3 0.60 1.96 0.031 6. BD ( 1) C 2 - C 7 / 51. RY*( 2) C 3 0.59 1.46 0.026 6. BD ( 1) C 2 - C 7 / 80. RY*( 1) C 6 0.93 1.96 0.038 6. BD ( 1) C 2 - C 7 / 81. RY*( 2) C 6 1.41 1.44 0.040 6. BD ( 1) C 2 - C 7 /116. BD*( 1) C 1 - C 2 0.61 1.03 0.023 6. BD ( 1) C 2 - C 7 /118. BD*( 1) C 1 - H 14 0.59 1.12 0.023 6. BD ( 1) C 2 - C 7 /119. BD*( 1) C 2 - C 3 3.12 1.23 0.055 6. BD ( 1) C 2 - C 7 /123. BD*( 1) C 3 - H 12 1.71 1.18 0.040 6. BD ( 1) C 2 - C 7 /129. BD*( 1) C 6 - C 7 1.46 1.24 0.038 6. BD ( 1) C 2 - C 7 /131. BD*( 1) C 6 - H 9 1.59 1.21 0.039 6. BD ( 1) C 2 - C 7 /132. BD*( 1) C 7 - H 8 0.81 1.19 0.028 7. BD ( 1) C 3 - C 4 / 41. RY*( 2) C 2 2.21 1.88 0.058 7. BD ( 1) C 3 - C 4 / 70. RY*( 1) C 5 0.72 1.95 0.034 7. BD ( 1) C 3 - C 4 / 71. RY*( 2) C 5 1.30 1.41 0.038 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 1 - C 2 3.68 1.01 0.055 7. BD ( 1) C 3 - C 4 /119. BD*( 1) C 2 - C 3 2.01 1.20 0.044 7. BD ( 1) C 3 - C 4 /123. BD*( 1) C 3 - H 12 0.94 1.16 0.029 7. BD ( 1) C 3 - C 4 /124. BD*( 1) C 4 - C 5 1.36 1.22 0.036 7. BD ( 1) C 3 - C 4 /126. BD*( 1) C 4 - H 11 0.82 1.18 0.028 7. BD ( 1) C 3 - C 4 /128. BD*( 1) C 5 - H 10 1.73 1.18 0.040 8. BD ( 1) C 3 - H 12 / 40. RY*( 1) C 2 0.73 1.66 0.031 8. BD ( 1) C 3 - H 12 / 41. RY*( 2) C 2 0.74 1.73 0.032 8. BD ( 1) C 3 - H 12 / 60. RY*( 1) C 4 1.23 1.78 0.042 8. BD ( 1) C 3 - H 12 /119. BD*( 1) C 2 - C 3 0.53 1.05 0.021 8. BD ( 1) C 3 - H 12 /121. BD*( 1) C 2 - C 7 4.12 1.05 0.059 8. BD ( 1) C 3 - H 12 /122. BD*( 1) C 3 - C 4 0.69 1.06 0.024 8. BD ( 1) C 3 - H 12 /124. BD*( 1) C 4 - C 5 3.16 1.07 0.052 9. BD ( 1) C 4 - C 5 / 50. RY*( 1) C 3 0.58 1.93 0.030 9. BD ( 1) C 4 - C 5 / 51. RY*( 2) C 3 1.42 1.44 0.040 9. BD ( 1) C 4 - C 5 / 80. RY*( 1) C 6 0.74 1.93 0.034 9. BD ( 1) C 4 - C 5 / 81. RY*( 2) C 6 1.49 1.41 0.041 9. BD ( 1) C 4 - C 5 /122. BD*( 1) C 3 - C 4 1.43 1.21 0.037 9. BD ( 1) C 4 - C 5 /123. BD*( 1) C 3 - H 12 1.94 1.16 0.042 9. BD ( 1) C 4 - C 5 /126. BD*( 1) C 4 - H 11 0.85 1.18 0.028 9. BD ( 1) C 4 - C 5 /127. BD*( 1) C 5 - C 6 1.29 1.22 0.035 9. BD ( 1) C 4 - C 5 /128. BD*( 1) C 5 - H 10 0.71 1.18 0.026 9. BD ( 1) C 4 - C 5 /131. BD*( 1) C 6 - H 9 1.91 1.18 0.042 10. BD ( 2) C 4 - C 5 / 26. LP*( 1) C 1 0.68 0.04 0.005 10. BD ( 2) C 4 - C 5 / 53. RY*( 4) C 3 1.40 1.52 0.047 10. BD ( 2) C 4 - C 5 / 63. RY*( 4) C 4 0.56 0.98 0.024 10. BD ( 2) C 4 - C 5 / 83. RY*( 4) C 6 0.56 1.02 0.025 10. BD ( 2) C 4 - C 5 /120. BD*( 2) C 2 - C 3 29.03 0.24 0.075 10. BD ( 2) C 4 - C 5 /125. BD*( 2) C 4 - C 5 0.92 0.26 0.015 10. BD ( 2) C 4 - C 5 /130. BD*( 2) C 6 - C 7 13.57 0.26 0.058 11. BD ( 1) C 4 - H 11 / 50. RY*( 1) C 3 0.95 1.76 0.037 11. BD ( 1) C 4 - H 11 / 70. RY*( 1) C 5 1.07 1.78 0.039 11. BD ( 1) C 4 - H 11 /119. BD*( 1) C 2 - C 3 3.61 1.03 0.054 11. BD ( 1) C 4 - H 11 /122. BD*( 1) C 3 - C 4 0.64 1.04 0.023 11. BD ( 1) C 4 - H 11 /124. BD*( 1) C 4 - C 5 0.58 1.05 0.022 11. BD ( 1) C 4 - H 11 /127. BD*( 1) C 5 - C 6 3.21 1.05 0.052 12. BD ( 1) C 5 - C 6 / 60. RY*( 1) C 4 0.71 1.93 0.033 12. BD ( 1) C 5 - C 6 / 61. RY*( 2) C 4 1.53 1.41 0.042 12. BD ( 1) C 5 - C 6 / 91. RY*( 2) C 7 1.92 1.53 0.048 12. BD ( 1) C 5 - C 6 /124. BD*( 1) C 4 - C 5 1.29 1.22 0.035 12. BD ( 1) C 5 - C 6 /126. BD*( 1) C 4 - H 11 1.91 1.18 0.042 12. BD ( 1) C 5 - C 6 /128. BD*( 1) C 5 - H 10 0.71 1.18 0.026 12. BD ( 1) C 5 - C 6 /129. BD*( 1) C 6 - C 7 1.41 1.22 0.037 12. BD ( 1) C 5 - C 6 /131. BD*( 1) C 6 - H 9 0.84 1.18 0.028 12. BD ( 1) C 5 - C 6 /132. BD*( 1) C 7 - H 8 1.90 1.16 0.042 13. BD ( 1) C 5 - H 10 / 60. RY*( 1) C 4 1.11 1.76 0.040 13. BD ( 1) C 5 - H 10 / 80. RY*( 1) C 6 1.12 1.77 0.040 13. BD ( 1) C 5 - H 10 /122. BD*( 1) C 3 - C 4 3.51 1.05 0.054 13. BD ( 1) C 5 - H 10 /129. BD*( 1) C 6 - C 7 3.48 1.05 0.054 14. BD ( 1) C 6 - C 7 / 40. RY*( 1) C 2 2.29 1.81 0.058 14. BD ( 1) C 6 - C 7 / 70. RY*( 1) C 5 0.72 1.95 0.034 14. BD ( 1) C 6 - C 7 / 71. RY*( 2) C 5 1.30 1.41 0.038 14. BD ( 1) C 6 - C 7 /116. BD*( 1) C 1 - C 2 3.62 1.01 0.054 14. BD ( 1) C 6 - C 7 /121. BD*( 1) C 2 - C 7 1.98 1.20 0.043 14. BD ( 1) C 6 - C 7 /127. BD*( 1) C 5 - C 6 1.36 1.22 0.036 14. BD ( 1) C 6 - C 7 /128. BD*( 1) C 5 - H 10 1.75 1.18 0.041 14. BD ( 1) C 6 - C 7 /131. BD*( 1) C 6 - H 9 0.82 1.18 0.028 14. BD ( 1) C 6 - C 7 /132. BD*( 1) C 7 - H 8 0.93 1.16 0.029 15. BD ( 2) C 6 - C 7 / 26. LP*( 1) C 1 0.66 0.05 0.005 15. BD ( 2) C 6 - C 7 / 43. RY*( 4) C 2 0.75 1.33 0.031 15. BD ( 2) C 6 - C 7 / 74. RY*( 5) C 5 1.07 1.03 0.033 15. BD ( 2) C 6 - C 7 /120. BD*( 2) C 2 - C 3 17.41 0.25 0.060 15. BD ( 2) C 6 - C 7 /125. BD*( 2) C 4 - C 5 21.40 0.27 0.070 15. BD ( 2) C 6 - C 7 /130. BD*( 2) C 6 - C 7 0.55 0.27 0.011 16. BD ( 1) C 6 - H 9 / 70. RY*( 1) C 5 1.07 1.78 0.039 16. BD ( 1) C 6 - H 9 / 90. RY*( 1) C 7 0.77 1.65 0.032 16. BD ( 1) C 6 - H 9 /121. BD*( 1) C 2 - C 7 3.59 1.03 0.054 16. BD ( 1) C 6 - H 9 /124. BD*( 1) C 4 - C 5 3.22 1.05 0.052 16. BD ( 1) C 6 - H 9 /127. BD*( 1) C 5 - C 6 0.57 1.05 0.022 16. BD ( 1) C 6 - H 9 /129. BD*( 1) C 6 - C 7 0.65 1.04 0.023 17. BD ( 1) C 7 - H 8 / 41. RY*( 2) C 2 1.00 1.73 0.037 17. BD ( 1) C 7 - H 8 / 80. RY*( 1) C 6 1.19 1.78 0.041 17. BD ( 1) C 7 - H 8 /119. BD*( 1) C 2 - C 3 4.18 1.04 0.059 17. BD ( 1) C 7 - H 8 /121. BD*( 1) C 2 - C 7 0.57 1.04 0.022 17. BD ( 1) C 7 - H 8 /127. BD*( 1) C 5 - C 6 3.19 1.06 0.052 17. BD ( 1) C 7 - H 8 /129. BD*( 1) C 6 - C 7 0.69 1.06 0.024 18. CR ( 1) C 1 / 41. RY*( 2) C 2 0.69 11.49 0.080 18. CR ( 1) C 1 /115. RY*( 1) H 14 0.62 10.85 0.073 18. CR ( 1) C 1 /117. BD*( 1) C 1 - F 13 1.80 10.58 0.123 19. CR ( 1) C 2 / 51. RY*( 2) C 3 1.58 10.87 0.117 19. CR ( 1) C 2 / 91. RY*( 2) C 7 1.67 10.96 0.121 19. CR ( 1) C 2 /122. BD*( 1) C 3 - C 4 0.50 10.65 0.065 19. CR ( 1) C 2 /123. BD*( 1) C 3 - H 12 0.52 10.59 0.066 19. CR ( 1) C 2 /129. BD*( 1) C 6 - C 7 0.51 10.65 0.066 19. CR ( 1) C 2 /132. BD*( 1) C 7 - H 8 0.51 10.59 0.066 20. CR ( 1) C 3 / 40. RY*( 1) C 2 2.18 11.22 0.140 20. CR ( 1) C 3 / 61. RY*( 2) C 4 1.64 10.81 0.119 20. CR ( 1) C 3 /104. RY*( 1) H 12 0.54 10.67 0.068 20. CR ( 1) C 3 /116. BD*( 1) C 1 - C 2 0.83 10.41 0.084 20. CR ( 1) C 3 /121. BD*( 1) C 2 - C 7 0.82 10.60 0.084 20. CR ( 1) C 3 /124. BD*( 1) C 4 - C 5 0.59 10.62 0.071 21. CR ( 1) C 4 / 51. RY*( 2) C 3 1.11 10.82 0.098 21. CR ( 1) C 4 / 71. RY*( 2) C 5 1.52 10.80 0.114 21. CR ( 1) C 4 /103. RY*( 1) H 11 0.56 10.66 0.069 21. CR ( 1) C 4 /119. BD*( 1) C 2 - C 3 0.72 10.59 0.078 21. CR ( 1) C 4 /123. BD*( 1) C 3 - H 12 0.56 10.54 0.069 21. CR ( 1) C 4 /127. BD*( 1) C 5 - C 6 0.58 10.60 0.070 22. CR ( 1) C 5 / 61. RY*( 2) C 4 1.47 10.81 0.112 22. CR ( 1) C 5 / 81. RY*( 2) C 6 1.49 10.81 0.113 22. CR ( 1) C 5 /102. RY*( 1) H 10 0.57 10.67 0.069 22. CR ( 1) C 5 /122. BD*( 1) C 3 - C 4 0.61 10.61 0.072 22. CR ( 1) C 5 /126. BD*( 1) C 4 - H 11 0.51 10.58 0.066 22. CR ( 1) C 5 /129. BD*( 1) C 6 - C 7 0.60 10.61 0.071 22. CR ( 1) C 5 /131. BD*( 1) C 6 - H 9 0.51 10.58 0.066 23. CR ( 1) C 6 / 71. RY*( 2) C 5 1.53 10.80 0.115 23. CR ( 1) C 6 / 90. RY*( 1) C 7 0.84 11.21 0.087 23. CR ( 1) C 6 / 91. RY*( 2) C 7 0.65 10.91 0.075 23. CR ( 1) C 6 /101. RY*( 1) H 9 0.56 10.66 0.069 23. CR ( 1) C 6 /121. BD*( 1) C 2 - C 7 0.71 10.59 0.078 23. CR ( 1) C 6 /124. BD*( 1) C 4 - C 5 0.58 10.60 0.070 23. CR ( 1) C 6 /132. BD*( 1) C 7 - H 8 0.54 10.55 0.068 24. CR ( 1) C 7 / 41. RY*( 2) C 2 1.83 11.28 0.128 24. CR ( 1) C 7 / 81. RY*( 2) C 6 1.61 10.81 0.118 24. CR ( 1) C 7 /100. RY*( 1) H 8 0.56 10.66 0.069 24. CR ( 1) C 7 /116. BD*( 1) C 1 - C 2 0.77 10.41 0.081 24. CR ( 1) C 7 /119. BD*( 1) C 2 - C 3 0.84 10.60 0.085 24. CR ( 1) C 7 /127. BD*( 1) C 5 - C 6 0.59 10.62 0.071 25. CR ( 1) F 13 / 30. RY*( 1) C 1 3.14 25.23 0.252 26. LP*( 1) C 1 / 35. RY*( 6) C 1 1.06 0.79 0.046 26. LP*( 1) C 1 / 47. RY*( 8) C 2 0.58 1.61 0.049 26. LP*( 1) C 1 /106. RY*( 2) F 13 1.01 1.48 0.062 26. LP*( 1) C 1 /120. BD*( 2) C 2 - C 3 19.10 0.20 0.075 27. LP ( 1) F 13 / 30. RY*( 1) C 1 8.78 1.77 0.111 27. LP ( 1) F 13 /116. BD*( 1) C 1 - C 2 0.55 1.40 0.025 27. LP ( 1) F 13 /118. BD*( 1) C 1 - H 14 0.65 1.49 0.028 28. LP ( 2) F 13 / 31. RY*( 2) C 1 2.13 2.23 0.062 28. LP ( 2) F 13 / 34. RY*( 5) C 1 0.60 1.69 0.029 28. LP ( 2) F 13 /116. BD*( 1) C 1 - C 2 9.55 0.81 0.079 28. LP ( 2) F 13 /118. BD*( 1) C 1 - H 14 8.81 0.90 0.080 29. LP ( 3) F 13 / 26. LP*( 1) C 1 70.12 0.28 0.141 29. LP ( 3) F 13 / 32. RY*( 3) C 1 3.08 2.35 0.080 120. BD*( 2) C 2 - C 3 / 42. RY*( 3) C 2 0.56 1.87 0.061 120. BD*( 2) C 2 - C 3 / 43. RY*( 4) C 2 0.74 1.09 0.053 120. BD*( 2) C 2 - C 3 / 52. RY*( 3) C 3 1.62 1.33 0.087 120. BD*( 2) C 2 - C 3 / 63. RY*( 4) C 4 0.62 0.74 0.040 120. BD*( 2) C 2 - C 3 /125. BD*( 2) C 4 - C 5 104.98 0.03 0.077 120. BD*( 2) C 2 - C 3 /130. BD*( 2) C 6 - C 7 94.60 0.02 0.074 125. BD*( 2) C 4 - C 5 / 63. RY*( 4) C 4 1.21 0.72 0.073 125. BD*( 2) C 4 - C 5 / 74. RY*( 5) C 5 1.48 0.76 0.083 130. BD*( 2) C 6 - C 7 / 83. RY*( 4) C 6 1.34 0.75 0.089 130. BD*( 2) C 6 - C 7 / 93. RY*( 4) C 7 0.89 1.39 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H6F) 1. BD ( 1) C 1 - C 2 1.98891 -0.87086 129(v),122(v),90(v),50(v) 121(g),119(g),105(v),117(g) 2. BD ( 1) C 1 - F 13 1.99751 -1.37073 30(g),119(v),41(v) 3. BD ( 1) C 1 - H 14 1.99112 -0.80673 121(v),40(v),117(g),105(v) 4. BD ( 1) C 2 - C 3 1.98062 -0.89660 121(g),132(v),126(v),122(g) 61(v),117(v),60(v),90(v) 123(g),116(g),33(v) 5. BD ( 2) C 2 - C 3 1.51250 -0.44556 26(v),130(v),125(v),92(v) 63(v),35(v) 6. BD ( 1) C 2 - C 7 1.98140 -0.89416 119(g),123(v),131(v),129(g) 81(v),80(v),132(g),30(v) 116(g),50(v),51(v),118(v) 7. BD ( 1) C 3 - C 4 1.98157 -0.86850 116(v),41(v),119(g),128(v) 124(g),71(v),123(g),126(g) 70(v) 8. BD ( 1) C 3 - H 12 1.98199 -0.71579 121(v),124(v),60(v),41(v) 40(v),122(g),119(g) 9. BD ( 1) C 4 - C 5 1.98533 -0.86717 123(v),131(v),81(v),122(g) 51(v),127(g),126(g),80(v) 128(g),50(v) 10. BD ( 2) C 4 - C 5 1.51302 -0.42189 120(v),130(v),53(v),125(g) 83(v),63(g),26(r) 11. BD ( 1) C 4 - H 11 1.98302 -0.69596 119(v),127(v),70(v),50(v) 122(g),124(g) 12. BD ( 1) C 5 - C 6 1.98547 -0.86708 91(v),126(v),132(v),61(v) 129(g),124(g),131(g),60(v) 128(g) 13. BD ( 1) C 5 - H 10 1.98339 -0.70345 122(v),129(v),80(v),60(v) 14. BD ( 1) C 6 - C 7 1.98200 -0.86661 116(v),40(v),121(g),128(v) 127(g),71(v),132(g),131(g) 70(v) 15. BD ( 2) C 6 - C 7 1.63634 -0.42906 125(v),120(v),74(v),43(v) 26(r) 16. BD ( 1) C 6 - H 9 1.98317 -0.69537 121(v),124(v),70(v),90(v) 129(g),127(g) 17. BD ( 1) C 7 - H 8 1.98214 -0.71162 119(v),127(v),80(v),41(v) 129(g),121(g) 18. CR ( 1) C 1 1.99925 -10.47232 117(g),41(v),115(v),121(v) 19. CR ( 1) C 2 1.99895 -10.29846 91(v),51(v),123(v),132(v) 129(v),122(v) 20. CR ( 1) C 3 1.99908 -10.26914 40(v),61(v),116(v),121(v) 124(v),104(v) 21. CR ( 1) C 4 1.99917 -10.25374 71(v),51(v),119(v),127(v) 123(v),103(v) 22. CR ( 1) C 5 1.99915 -10.26545 81(v),61(v),122(v),129(v) 102(v),126(v),131(v) 23. CR ( 1) C 6 1.99918 -10.25329 71(v),90(v),121(v),91(v) 124(v),101(v),132(v) 24. CR ( 1) C 7 1.99908 -10.26539 41(v),81(v),119(v),116(v) 127(v),100(v) 25. CR ( 1) F 13 1.99992 -24.71699 30(v) 26. LP*( 1) C 1 0.62431 -0.38164 120(v),35(g),106(v),47(v) 27. LP ( 1) F 13 1.99008 -1.25799 30(v),118(v),116(v) 28. LP ( 2) F 13 1.95517 -0.66778 116(v),118(v),31(v),34(v) 29. LP ( 3) F 13 1.79289 -0.66321 26(v),32(v) 30. RY*( 1) C 1 0.00837 0.51476 31. RY*( 2) C 1 0.00318 1.56407 32. RY*( 3) C 1 0.00235 1.68981 33. RY*( 4) C 1 0.00170 1.05272 34. RY*( 5) C 1 0.00022 1.01986 35. RY*( 6) C 1 0.00017 0.40718 36. RY*( 7) C 1 0.00007 3.14698 37. RY*( 8) C 1 0.00001 1.44769 38. RY*( 9) C 1 0.00001 2.04356 39. RY*( 10) C 1 0.00001 2.14510 40. RY*( 1) C 2 0.00577 0.94710 41. RY*( 2) C 2 0.00461 1.01419 42. RY*( 3) C 2 0.00086 1.68764 43. RY*( 4) C 2 0.00041 0.90551 44. RY*( 5) C 2 0.00035 1.01291 45. RY*( 6) C 2 0.00015 1.99414 46. RY*( 7) C 2 0.00010 2.05520 47. RY*( 8) C 2 0.00008 1.22698 48. RY*( 9) C 2 0.00006 3.28385 49. RY*( 10) C 2 0.00001 2.72708 50. RY*( 1) C 3 0.00448 1.06526 51. RY*( 2) C 3 0.00231 0.56912 52. RY*( 3) C 3 0.00107 1.14498 53. RY*( 4) C 3 0.00026 1.09371 54. RY*( 5) C 3 0.00023 0.91019 55. RY*( 6) C 3 0.00008 2.14456 56. RY*( 7) C 3 0.00004 3.08088 57. RY*( 8) C 3 0.00002 2.12464 58. RY*( 9) C 3 0.00000 1.50381 59. RY*( 10) C 3 0.00001 2.79796 60. RY*( 1) C 4 0.00509 1.06043 61. RY*( 2) C 4 0.00285 0.54345 62. RY*( 3) C 4 0.00035 1.71811 63. RY*( 4) C 4 0.00028 0.55939 64. RY*( 5) C 4 0.00020 0.93729 65. RY*( 6) C 4 0.00009 2.11703 66. RY*( 7) C 4 0.00004 3.06005 67. RY*( 8) C 4 0.00001 2.01441 68. RY*( 9) C 4 0.00000 1.50220 69. RY*( 10) C 4 0.00001 2.93163 70. RY*( 1) C 5 0.00463 1.08453 71. RY*( 2) C 5 0.00247 0.54240 72. RY*( 3) C 5 0.00063 1.72428 73. RY*( 4) C 5 0.00016 0.92506 74. RY*( 5) C 5 0.00014 0.60114 75. RY*( 6) C 5 0.00010 2.13203 76. RY*( 7) C 5 0.00004 3.36515 77. RY*( 8) C 5 0.00001 1.87097 78. RY*( 9) C 5 0.00000 1.43262 79. RY*( 10) C 5 0.00000 2.70540 80. RY*( 1) C 6 0.00502 1.06365 81. RY*( 2) C 6 0.00282 0.54418 82. RY*( 3) C 6 0.00035 1.70227 83. RY*( 4) C 6 0.00025 0.59494 84. RY*( 5) C 6 0.00021 0.91568 85. RY*( 6) C 6 0.00009 2.13178 86. RY*( 7) C 6 0.00004 3.10477 87. RY*( 8) C 6 0.00001 2.04369 88. RY*( 9) C 6 0.00000 1.48437 89. RY*( 10) C 6 0.00001 2.86418 90. RY*( 1) C 7 0.00548 0.95868 91. RY*( 2) C 7 0.00296 0.65847 92. RY*( 3) C 7 0.00096 1.00726 93. RY*( 4) C 7 0.00023 1.22646 94. RY*( 5) C 7 0.00021 0.88735 95. RY*( 6) C 7 0.00008 2.17175 96. RY*( 7) C 7 0.00004 3.33599 97. RY*( 8) C 7 0.00004 2.00877 98. RY*( 9) C 7 0.00000 1.51990 99. RY*( 10) C 7 0.00001 2.69860 100. RY*( 1) H 8 0.00123 0.39933 101. RY*( 1) H 9 0.00056 0.40861 102. RY*( 1) H 10 0.00059 0.40329 103. RY*( 1) H 11 0.00056 0.40797 104. RY*( 1) H 12 0.00075 0.39649 105. RY*( 1) F 13 0.00148 1.22549 106. RY*( 2) F 13 0.00056 1.09436 107. RY*( 3) F 13 0.00011 2.04382 108. RY*( 4) F 13 0.00002 2.12821 109. RY*( 5) F 13 0.00001 2.52418 110. RY*( 6) F 13 0.00001 2.35253 111. RY*( 7) F 13 0.00000 1.72463 112. RY*( 8) F 13 0.00000 1.59443 113. RY*( 9) F 13 0.00000 2.06141 114. RY*( 10) F 13 0.00001 1.91361 115. RY*( 1) H 14 0.00094 0.38096 116. BD*( 1) C 1 - C 2 0.03912 0.14021 117. BD*( 1) C 1 - F 13 0.00711 0.11037 118. BD*( 1) C 1 - H 14 0.02109 0.22832 119. BD*( 1) C 2 - C 3 0.01878 0.33216 120. BD*( 2) C 2 - C 3 0.44808 -0.18247 125(v),130(v),26(v),52(g) 43(g),63(v),42(g) 121. BD*( 1) C 2 - C 7 0.01978 0.33228 122. BD*( 1) C 3 - C 4 0.01189 0.34663 123. BD*( 1) C 3 - H 12 0.00981 0.28955 124. BD*( 1) C 4 - C 5 0.01258 0.34982 125. BD*( 2) C 4 - C 5 0.26163 -0.15715 130(v),120(v),74(g),63(g) 126. BD*( 1) C 4 - H 11 0.00913 0.31553 127. BD*( 1) C 5 - C 6 0.01266 0.35005 128. BD*( 1) C 5 - H 10 0.00924 0.31265 129. BD*( 1) C 6 - C 7 0.01201 0.34881 130. BD*( 2) C 6 - C 7 0.20225 -0.15916 125(v),120(v),83(g),93(g) 131. BD*( 1) C 6 - H 9 0.00922 0.31635 132. BD*( 1) C 7 - H 8 0.01010 0.29576 ------------------------------- Total Lewis 54.18143 ( 96.7526%) Valence non-Lewis 1.73880 ( 3.1050%) Rydberg non-Lewis 0.07976 ( 0.1424%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C7H6F1(1+)\AVANAARTSEN\12-Feb- 2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectiv ity\\benzyl fluoride cation\\1,1\C\C,1,1.54\C,2,1.4245,1,120.\C,3,1.42 45,2,120.,1,-180.,0\C,4,1.4245,3,120.,2,0.,0\C,5,1.4245,4,120.,3,-0.00 000085,0\C,6,1.4245,5,120.,4,0.,0\H,7,1.09,6,120.,5,180.,0\H,6,1.09,5, 120.,4,180.,0\H,5,1.09,4,120.,3,-180.,0\H,4,1.09,3,120.,2,180.,0\H,3,1 .09,2,120.,7,-180.,0\F,1,1.2665,2,120.,3,180.,0\H,1,1.09,2,120.,3,0.,0 \\Version=EM64L-G09RevD.01\State=1-A'\HF=-369.8780042\RMSD=8.629e-09\D ipole=0.503022,0.,-0.3930629\Quadrupole=0.0256759,-10.3697363,10.34406 04,-0.0000001,-1.3608778,0.\PG=CS [SG(C7H6F1)]\\@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 30.5 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 12 20:05:31 2019.