Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/335227/Gau-4209.inp" -scrdir="/scratch/webmo-13362/335227/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4210. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 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 1.38041 B2 1.43353 B3 1.37943 B4 1.4073 B5 1.41054 B6 1.37741 B7 1.08501 B8 1.08477 B9 1.08671 B10 1.08464 B11 1.08639 B12 1.29421 B13 1.08939 A1 117.89719 A2 119.29712 A3 119.38646 A4 122.01637 A5 119.68204 A6 121.28873 A7 119.88101 A8 119.01281 A9 120.54797 A10 119.82387 A11 121.8019 A12 124.62751 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 1.380415 3 6 0 1.266940 0.000000 2.051145 4 6 0 1.300641 0.000000 3.430164 5 6 0 0.091655 0.000000 4.150475 6 6 0 -1.162937 0.000000 3.505779 7 6 0 -1.222654 0.000000 2.129660 8 1 0 -2.173423 0.000000 1.606885 9 1 0 -2.073510 0.000000 4.095346 10 1 0 0.125289 0.000000 5.236665 11 1 0 2.247929 0.000000 3.958459 12 1 0 2.185442 0.000000 1.470965 13 9 0 -1.099917 0.000000 -0.682028 14 1 0 0.896418 0.000000 -0.619033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380415 0.000000 3 C 2.410878 1.433533 0.000000 4 C 3.668473 2.427579 1.379431 0.000000 5 C 4.151487 2.771577 2.405926 1.407300 0.000000 6 C 3.693631 2.422725 2.832007 2.464738 1.410544 7 C 2.455674 1.433963 2.490832 2.838720 2.410623 8 H 2.702933 2.185191 3.468929 3.923451 3.405941 9 H 4.590348 3.416181 3.916294 3.439093 2.165867 10 H 5.238163 3.858285 3.383918 2.155202 1.086710 11 H 4.552206 3.420453 2.144804 1.084643 2.164806 12 H 2.634368 2.187317 1.086395 2.149729 3.400546 13 F 1.294211 2.337411 3.615557 4.761597 4.977242 14 H 1.089388 2.191199 2.695763 4.069323 4.836925 6 7 8 9 10 6 C 0.000000 7 C 1.377414 0.000000 8 H 2.151019 1.085015 0.000000 9 H 1.084773 2.141933 2.490466 0.000000 10 H 2.157659 3.386802 4.296438 2.477363 0.000000 11 H 3.440774 3.922939 5.007820 4.323606 2.477784 12 H 3.918176 3.471166 4.360984 5.002603 4.292403 13 F 4.188281 2.814366 2.528149 4.875570 6.044176 14 H 4.610316 3.470702 3.791917 5.571879 5.906253 11 12 13 14 11 H 0.000000 12 H 2.488279 0.000000 13 F 5.722080 3.927972 0.000000 14 H 4.772841 2.455539 1.997329 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 -0.307848 1.900199 0.000000 2 6 0 0.000000 0.554549 0.000000 3 6 0 1.384614 0.183252 0.000000 4 6 0 1.725003 -1.153522 0.000000 5 6 0 0.707103 -2.125310 0.000000 6 6 0 -0.659669 -1.776638 0.000000 7 6 0 -1.024772 -0.448493 0.000000 8 1 0 -2.068182 -0.150916 0.000000 9 1 0 -1.415829 -2.554425 0.000000 10 1 0 0.982122 -3.176644 0.000000 11 1 0 2.766250 -1.457256 0.000000 12 1 0 2.150597 0.953657 0.000000 13 9 0 -1.532165 2.319757 0.000000 14 1 0 0.427943 2.703553 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0098161 1.5127993 1.1619336 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 329.7036597377 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= 7.23D-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) = -369.899509092 A.U. after 15 cycles NFock= 15 Conv=0.88D-08 -V/T= 2.0092 ********************************************************************** 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 -- -24.95946 -10.54020 -10.42284 -10.41756 -10.41393 Alpha occ. eigenvalues -- -10.41309 -10.39144 -10.39137 -1.48035 -1.07337 Alpha occ. eigenvalues -- -0.99480 -0.95686 -0.89247 -0.81790 -0.81052 Alpha occ. eigenvalues -- -0.74709 -0.74425 -0.70103 -0.68935 -0.64907 Alpha occ. eigenvalues -- -0.64148 -0.62776 -0.59587 -0.57556 -0.55720 Alpha occ. eigenvalues -- -0.54562 -0.48201 -0.45837 Alpha virt. eigenvalues -- -0.31883 -0.19875 -0.17293 -0.07643 -0.06599 Alpha virt. eigenvalues -- -0.06113 -0.03867 -0.01878 -0.01600 0.02214 Alpha virt. eigenvalues -- 0.03362 0.07019 0.10843 0.11878 0.14490 Alpha virt. eigenvalues -- 0.18524 0.27819 0.29596 0.31394 0.32008 Alpha virt. eigenvalues -- 0.33705 0.34648 0.36601 0.39339 0.39923 Alpha virt. eigenvalues -- 0.40245 0.42029 0.43203 0.44021 0.44314 Alpha virt. eigenvalues -- 0.47084 0.50427 0.57012 0.61150 0.63697 Alpha virt. eigenvalues -- 0.65169 0.65849 0.68767 0.69989 0.72277 Alpha virt. eigenvalues -- 0.74938 0.78144 0.78795 0.80595 0.89469 Alpha virt. eigenvalues -- 0.91778 0.95675 0.96983 0.99545 1.02095 Alpha virt. eigenvalues -- 1.04377 1.10238 1.13312 1.21833 1.22371 Alpha virt. eigenvalues -- 1.23049 1.23941 1.26363 1.28614 1.29470 Alpha virt. eigenvalues -- 1.31149 1.49300 1.55467 1.56856 1.57107 Alpha virt. eigenvalues -- 1.62706 1.68672 1.71120 1.73988 1.74343 Alpha virt. eigenvalues -- 1.76465 1.76819 1.81075 1.85511 1.93441 Alpha virt. eigenvalues -- 1.94529 1.95274 1.99727 2.03467 2.04508 Alpha virt. eigenvalues -- 2.10673 2.14454 2.15347 2.29064 2.33670 Alpha virt. eigenvalues -- 2.37358 2.40444 2.44669 2.51093 2.52602 Alpha virt. eigenvalues -- 2.52829 2.64298 2.69751 2.84199 2.96977 Alpha virt. eigenvalues -- 3.18820 3.84920 3.87759 3.91493 3.93481 Alpha virt. eigenvalues -- 4.11471 4.18602 4.44649 4.52707 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.95946 -10.54020 -10.42284 -10.41756 -10.41393 1 1 C 1S -0.00001 0.99291 -0.00282 0.00009 0.00000 2 2S 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0.24931 53 3PY 0.15628 54 3PZ 0.39152 55 4XX 0.01402 56 4YY 0.00142 57 4ZZ -0.02401 58 4XY 0.01235 59 4XZ 0.00263 60 4YZ 0.00366 61 5 C 1S 1.99201 62 2S 0.73460 63 2PX 0.77588 64 2PY 0.79098 65 2PZ 0.45647 66 3S 0.54472 67 3PX 0.17033 68 3PY 0.26511 69 3PZ 0.33183 70 4XX 0.00173 71 4YY 0.01375 72 4ZZ -0.02435 73 4XY 0.01186 74 4XZ 0.00563 75 4YZ 0.00250 76 6 C 1S 1.99189 77 2S 0.71678 78 2PX 0.76171 79 2PY 0.77206 80 2PZ 0.54790 81 3S 0.52292 82 3PX 0.19669 83 3PY 0.20753 84 3PZ 0.38923 85 4XX 0.00646 86 4YY 0.00713 87 4ZZ -0.02403 88 4XY 0.01423 89 4XZ 0.00291 90 4YZ 0.00346 91 7 C 1S 1.99196 92 2S 0.72506 93 2PX 0.77253 94 2PY 0.77221 95 2PZ 0.50517 96 3S 0.53147 97 3PX 0.24522 98 3PY 0.19857 99 3PZ 0.35508 100 4XX 0.01321 101 4YY 0.00142 102 4ZZ -0.02446 103 4XY 0.01337 104 4XZ 0.00219 105 4YZ 0.00590 106 8 H 1S 0.52138 107 2S 0.25261 108 9 H 1S 0.52220 109 2S 0.25589 110 10 H 1S 0.52294 111 2S 0.24806 112 11 H 1S 0.52216 113 2S 0.25649 114 12 H 1S 0.52313 115 2S 0.25859 116 13 F 1S 1.99315 117 2S 0.96931 118 2PX 0.98395 119 2PY 1.19599 120 2PZ 1.12237 121 3S 0.92791 122 3PX 0.52306 123 3PY 0.67455 124 3PZ 0.67357 125 4XX 0.03240 126 4YY 0.01326 127 4ZZ 0.01255 128 4XY 0.00631 129 4XZ 0.00568 130 4YZ 0.00087 131 14 H 1S 0.52055 132 2S 0.23112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.747114 0.389271 -0.029553 0.004665 0.000134 0.007160 2 C 0.389271 4.923575 0.446095 -0.021374 -0.028557 -0.024325 3 C -0.029553 0.446095 4.934733 0.543237 -0.034819 -0.034914 4 C 0.004665 -0.021374 0.543237 4.833630 0.514981 -0.029166 5 C 0.000134 -0.028557 -0.034819 0.514981 4.843799 0.505598 6 C 0.007160 -0.024325 -0.034914 -0.029166 0.505598 4.852714 7 C -0.038411 0.437094 -0.050371 -0.033604 -0.032986 0.530304 8 H -0.006553 -0.043563 0.003658 0.000138 0.003834 -0.027658 9 H -0.000147 0.003138 0.000530 0.003478 -0.033583 0.367957 10 H 0.000001 0.000414 0.004483 -0.034958 0.364046 -0.034920 11 H -0.000141 0.003152 -0.032527 0.367920 -0.033354 0.003532 12 H -0.004991 -0.044722 0.363206 -0.028199 0.003972 0.000119 13 F 0.332316 -0.043436 0.001345 -0.000037 -0.000003 0.000505 14 H 0.365725 -0.067329 -0.000748 0.000045 -0.000013 -0.000032 7 8 9 10 11 12 1 C -0.038411 -0.006553 -0.000147 0.000001 -0.000141 -0.004991 2 C 0.437094 -0.043563 0.003138 0.000414 0.003152 -0.044722 3 C -0.050371 0.003658 0.000530 0.004483 -0.032527 0.363206 4 C -0.033604 0.000138 0.003478 -0.034958 0.367920 -0.028199 5 C -0.032986 0.003834 -0.033583 0.364046 -0.033354 0.003972 6 C 0.530304 -0.027658 0.367957 -0.034920 0.003532 0.000119 7 C 4.944815 0.365219 -0.032587 0.004312 0.000447 0.003521 8 H 0.365219 0.477569 -0.003663 -0.000118 0.000011 -0.000084 9 H -0.032587 -0.003663 0.477097 -0.004040 -0.000103 0.000011 10 H 0.004312 -0.000118 -0.004040 0.476004 -0.004093 -0.000124 11 H 0.000447 0.000011 -0.000103 -0.004093 0.477697 -0.003891 12 H 0.003521 -0.000084 0.000011 -0.000124 -0.003891 0.488924 13 F 0.005903 0.005013 0.000000 0.000000 0.000000 0.000028 14 H 0.005247 0.000181 0.000002 0.000000 -0.000003 0.003950 13 14 1 C 0.332316 0.365725 2 C -0.043436 -0.067329 3 C 0.001345 -0.000748 4 C -0.000037 0.000045 5 C -0.000003 -0.000013 6 C 0.000505 -0.000032 7 C 0.005903 0.005247 8 H 0.005013 0.000181 9 H 0.000000 0.000002 10 H 0.000000 0.000000 11 H 0.000000 -0.000003 12 H 0.000028 0.003950 13 F 8.866437 -0.033146 14 H -0.033146 0.477791 Mulliken charges: 1 1 C 0.233410 2 C 0.070567 3 C -0.114353 4 C -0.120756 5 C -0.073048 6 C -0.116874 7 C -0.108902 8 H 0.226017 9 H 0.221909 10 H 0.228993 11 H 0.221352 12 H 0.218281 13 F -0.134925 14 H 0.248330 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.481740 2 C 0.070567 3 C 0.103927 4 C 0.100596 5 C 0.155945 6 C 0.105035 7 C 0.117115 13 F -0.134925 Electronic spatial extent (au): = 918.4461 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3930 Y= 0.1398 Z= 0.0000 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3701 YY= -20.5895 ZZ= -44.8949 XY= -0.6160 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9147 YY= 11.6953 ZZ= -12.6101 XY= -0.6160 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9429 YYY= 9.9473 ZZZ= 0.0000 XYY= 3.9389 XXY= -2.1634 XXZ= 0.0000 XZZ= -5.2261 YZZ= 8.8129 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.1274 YYYY= -509.4243 ZZZZ= -42.4359 XXXY= 70.5183 XXXZ= 0.0000 YYYX= 74.8000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -146.5893 XXZZ= -74.9357 YYZZ= -121.8840 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 26.3094 N-N= 3.297036597377D+02 E-N=-1.510515337248D+03 KE= 3.665412246443D+02 Symmetry A' KE= 3.539853117507D+02 Symmetry A" KE= 1.255591289365D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.959462 37.081583 2 O -10.540198 15.886160 3 O -10.422836 15.878525 4 O -10.417562 15.881355 5 O -10.413928 15.881547 6 O -10.413093 15.880995 7 O -10.391443 15.880118 8 O -10.391368 15.880307 9 O -1.480349 3.632106 10 O -1.073374 1.547281 11 O -0.994796 1.727799 12 O -0.956863 1.631121 13 O -0.892472 1.979295 14 O -0.817905 1.467552 15 O -0.810521 2.096613 16 O -0.747094 2.049353 17 O -0.744250 1.470492 18 O -0.701028 2.681454 19 O -0.689352 1.483836 20 O -0.649067 1.634003 21 O -0.641484 1.564123 22 O -0.627758 1.223201 23 O -0.595872 2.301670 24 O -0.575555 1.121827 25 O -0.557196 1.529606 26 O -0.545617 1.404014 27 O -0.482008 1.329866 28 O -0.458372 1.144810 29 V -0.318826 1.604484 30 V -0.198753 1.380731 31 V -0.172928 1.617822 32 V -0.076425 1.038344 33 V -0.065990 1.103252 34 V -0.061134 2.300270 35 V -0.038672 1.748373 36 V -0.018778 1.115966 37 V -0.016004 1.173343 38 V 0.022139 1.359263 39 V 0.033622 1.514554 40 V 0.070194 1.813330 41 V 0.108426 1.476061 42 V 0.118782 1.642845 43 V 0.144904 1.689218 44 V 0.185237 2.170610 45 V 0.278195 2.200988 46 V 0.295961 1.940948 47 V 0.313940 2.286152 48 V 0.320082 1.813386 49 V 0.337045 2.069855 50 V 0.346484 1.994303 51 V 0.366007 2.032465 52 V 0.393391 2.096124 53 V 0.399227 2.537372 54 V 0.402449 2.014173 55 V 0.420289 2.104680 56 V 0.432034 2.038843 57 V 0.440215 2.377797 58 V 0.443139 2.072926 59 V 0.470837 2.184800 60 V 0.504271 2.175219 61 V 0.570115 2.170967 62 V 0.611504 2.502431 63 V 0.636967 2.762572 64 V 0.651692 2.708687 65 V 0.658491 2.666841 66 V 0.687674 2.456154 67 V 0.699894 2.294266 68 V 0.722771 2.578592 69 V 0.749384 2.558272 70 V 0.781437 2.602858 71 V 0.787946 2.522411 72 V 0.805947 2.404012 73 V 0.894692 2.069086 74 V 0.917780 2.431298 75 V 0.956753 2.538192 76 V 0.969831 2.466734 77 V 0.995453 3.937303 78 V 1.020950 2.484795 79 V 1.043766 2.630735 80 V 1.102378 2.783153 81 V 1.133118 3.065054 82 V 1.218326 3.374836 83 V 1.223706 2.590161 84 V 1.230493 2.608649 85 V 1.239414 2.648727 86 V 1.263630 3.051150 87 V 1.286139 2.672846 88 V 1.294696 2.684646 89 V 1.311488 2.709833 90 V 1.493002 3.003234 91 V 1.554673 3.166814 92 V 1.568558 3.261661 93 V 1.571068 2.840264 94 V 1.627064 3.272586 95 V 1.686718 3.174944 96 V 1.711199 3.240183 97 V 1.739883 3.634731 98 V 1.743429 3.114641 99 V 1.764648 3.641380 100 V 1.768185 3.478634 101 V 1.810750 3.455322 102 V 1.855111 3.644560 103 V 1.934405 3.618844 104 V 1.945290 3.352274 105 V 1.952736 3.540993 106 V 1.997266 3.426529 107 V 2.034673 3.848747 108 V 2.045085 3.497965 109 V 2.106727 3.564849 110 V 2.144537 3.949076 111 V 2.153468 3.639648 112 V 2.290644 3.968616 113 V 2.336701 3.825837 114 V 2.373575 4.261109 115 V 2.404441 4.170712 116 V 2.446687 3.940781 117 V 2.510929 4.345674 118 V 2.526019 4.557366 119 V 2.528293 4.500322 120 V 2.642982 4.616357 121 V 2.697511 4.739025 122 V 2.841991 5.642428 123 V 2.969766 5.213101 124 V 3.188202 5.212523 125 V 3.849197 10.211600 126 V 3.877589 10.188712 127 V 3.914927 10.184674 128 V 3.934813 10.207500 129 V 4.114712 10.130954 130 V 4.186023 10.224331 131 V 4.446488 11.705746 132 V 4.527070 11.100817 Total kinetic energy from orbitals= 3.665412246443D+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) 1.99881 -10.42363 2 C 1 S Val( 2S) 0.97146 -0.46982 3 C 1 S Ryd( 3S) 0.00312 0.88271 4 C 1 S Ryd( 4S) 0.00022 3.45454 5 C 1 px Val( 2p) 0.70751 -0.27085 6 C 1 px Ryd( 3p) 0.01016 0.61874 7 C 1 py Val( 2p) 1.07433 -0.27437 8 C 1 py Ryd( 3p) 0.00350 0.48774 9 C 1 pz Val( 2p) 0.67989 -0.36356 10 C 1 pz Ryd( 3p) 0.00060 0.33988 11 C 1 dxy Ryd( 3d) 0.00270 2.17249 12 C 1 dxz Ryd( 3d) 0.00194 1.67344 13 C 1 dyz Ryd( 3d) 0.00096 1.61845 14 C 1 dx2y2 Ryd( 3d) 0.00231 2.10024 15 C 1 dz2 Ryd( 3d) 0.00065 2.07850 16 C 2 S Cor( 1S) 1.99902 -10.27619 17 C 2 S Val( 2S) 0.91639 -0.38253 18 C 2 S Ryd( 3S) 0.00064 0.80842 19 C 2 S Ryd( 4S) 0.00009 3.95476 20 C 2 px Val( 2p) 1.11850 -0.28338 21 C 2 px Ryd( 3p) 0.00498 0.88374 22 C 2 py Val( 2p) 1.10386 -0.30070 23 C 2 py Ryd( 3p) 0.00526 0.97747 24 C 2 pz Val( 2p) 1.07149 -0.32828 25 C 2 pz Ryd( 3p) 0.00031 0.48135 26 C 2 dxy Ryd( 3d) 0.00057 2.26770 27 C 2 dxz Ryd( 3d) 0.00067 1.68482 28 C 2 dyz Ryd( 3d) 0.00045 1.70215 29 C 2 dx2y2 Ryd( 3d) 0.00086 2.29915 30 C 2 dz2 Ryd( 3d) 0.00037 2.11361 31 C 3 S Cor( 1S) 1.99908 -10.27149 32 C 3 S Val( 2S) 0.97638 -0.38775 33 C 3 S Ryd( 3S) 0.00061 1.03898 34 C 3 S Ryd( 4S) 0.00003 3.79312 35 C 3 px Val( 2p) 1.09628 -0.24734 36 C 3 px Ryd( 3p) 0.00421 0.73066 37 C 3 py Val( 2p) 1.15191 -0.25930 38 C 3 py Ryd( 3p) 0.00461 0.75063 39 C 3 pz Val( 2p) 0.85891 -0.30909 40 C 3 pz Ryd( 3p) 0.00045 0.42440 41 C 3 dxy Ryd( 3d) 0.00087 2.17153 42 C 3 dxz Ryd( 3d) 0.00031 1.65179 43 C 3 dyz Ryd( 3d) 0.00059 1.66073 44 C 3 dx2y2 Ryd( 3d) 0.00066 2.19792 45 C 3 dz2 Ryd( 3d) 0.00044 2.09265 46 C 4 S Cor( 1S) 1.99910 -10.24648 47 C 4 S Val( 2S) 0.98050 -0.37617 48 C 4 S Ryd( 3S) 0.00074 1.01171 49 C 4 S Ryd( 4S) 0.00003 3.80852 50 C 4 px Val( 2p) 1.21533 -0.25339 51 C 4 px Ryd( 3p) 0.00592 0.90813 52 C 4 py Val( 2p) 1.06418 -0.23403 53 C 4 py Ryd( 3p) 0.00497 0.54238 54 C 4 pz Val( 2p) 0.96262 -0.29613 55 C 4 pz Ryd( 3p) 0.00037 0.43791 56 C 4 dxy Ryd( 3d) 0.00073 2.19184 57 C 4 dxz Ryd( 3d) 0.00048 1.60834 58 C 4 dyz Ryd( 3d) 0.00032 1.73857 59 C 4 dx2y2 Ryd( 3d) 0.00078 2.18361 60 C 4 dz2 Ryd( 3d) 0.00043 2.09018 61 C 5 S Cor( 1S) 1.99915 -10.27086 62 C 5 S Val( 2S) 0.99882 -0.39620 63 C 5 S Ryd( 3S) 0.00050 1.00416 64 C 5 S Ryd( 4S) 0.00003 3.81455 65 C 5 px Val( 2p) 1.05718 -0.23053 66 C 5 px Ryd( 3p) 0.00405 0.55151 67 C 5 py Val( 2p) 1.20828 -0.25530 68 C 5 py Ryd( 3p) 0.00561 0.90882 69 C 5 pz Val( 2p) 0.78591 -0.29855 70 C 5 pz Ryd( 3p) 0.00015 0.43585 71 C 5 dxy Ryd( 3d) 0.00076 2.16672 72 C 5 dxz Ryd( 3d) 0.00054 1.71888 73 C 5 dyz Ryd( 3d) 0.00042 1.58553 74 C 5 dx2y2 Ryd( 3d) 0.00090 2.16571 75 C 5 dz2 Ryd( 3d) 0.00044 2.05424 76 C 6 S Cor( 1S) 1.99911 -10.24675 77 C 6 S Val( 2S) 0.98181 -0.37618 78 C 6 S Ryd( 3S) 0.00072 1.00949 79 C 6 S Ryd( 4S) 0.00003 3.81317 80 C 6 px Val( 2p) 1.13519 -0.24313 81 C 6 px Ryd( 3p) 0.00532 0.72791 82 C 6 py Val( 2p) 1.14377 -0.24204 83 C 6 py Ryd( 3p) 0.00536 0.72764 84 C 6 pz Val( 2p) 0.95542 -0.29540 85 C 6 pz Ryd( 3p) 0.00030 0.43905 86 C 6 dxy Ryd( 3d) 0.00081 2.17453 87 C 6 dxz Ryd( 3d) 0.00036 1.66773 88 C 6 dyz Ryd( 3d) 0.00046 1.67954 89 C 6 dx2y2 Ryd( 3d) 0.00071 2.20026 90 C 6 dz2 Ryd( 3d) 0.00043 2.08677 91 C 7 S Cor( 1S) 1.99907 -10.26666 92 C 7 S Val( 2S) 0.97726 -0.38282 93 C 7 S Ryd( 3S) 0.00066 1.02840 94 C 7 S Ryd( 4S) 0.00003 3.81458 95 C 7 px Val( 2p) 1.19140 -0.25732 96 C 7 px Ryd( 3p) 0.00510 0.91886 97 C 7 py Val( 2p) 1.06167 -0.24090 98 C 7 py Ryd( 3p) 0.00574 0.56240 99 C 7 pz Val( 2p) 0.85750 -0.30479 100 C 7 pz Ryd( 3p) 0.00061 0.42967 101 C 7 dxy Ryd( 3d) 0.00082 2.18397 102 C 7 dxz Ryd( 3d) 0.00031 1.60182 103 C 7 dyz Ryd( 3d) 0.00055 1.72064 104 C 7 dx2y2 Ryd( 3d) 0.00071 2.19945 105 C 7 dz2 Ryd( 3d) 0.00044 2.09813 106 H 8 S Val( 1S) 0.71839 -0.07185 107 H 8 S Ryd( 2S) 0.00138 0.39506 108 H 9 S Val( 1S) 0.71426 -0.05248 109 H 9 S Ryd( 2S) 0.00062 0.40187 110 H 10 S Val( 1S) 0.71938 -0.06135 111 H 10 S Ryd( 2S) 0.00065 0.39933 112 H 11 S Val( 1S) 0.71418 -0.05353 113 H 11 S Ryd( 2S) 0.00062 0.40065 114 H 12 S Val( 1S) 0.72631 -0.08363 115 H 12 S Ryd( 2S) 0.00084 0.39209 116 F 13 S Cor( 1S) 1.99993 -24.69461 117 F 13 S Val( 2S) 1.82609 -1.50150 118 F 13 S Ryd( 3S) 0.00029 1.81589 119 F 13 S Ryd( 4S) 0.00005 3.61990 120 F 13 px Val( 2p) 1.66227 -0.66251 121 F 13 px Ryd( 3p) 0.00025 1.36779 122 F 13 py Val( 2p) 1.92695 -0.64361 123 F 13 py Ryd( 3p) 0.00112 1.27388 124 F 13 pz Val( 2p) 1.81420 -0.63599 125 F 13 pz Ryd( 3p) 0.00052 1.03566 126 F 13 dxy Ryd( 3d) 0.00146 2.15416 127 F 13 dxz Ryd( 3d) 0.00207 1.79424 128 F 13 dyz Ryd( 3d) 0.00029 1.63121 129 F 13 dx2y2 Ryd( 3d) 0.00137 2.22440 130 F 13 dz2 Ryd( 3d) 0.00029 1.91930 131 H 14 S Val( 1S) 0.75728 -0.14234 132 H 14 S Ryd( 2S) 0.00105 0.38843 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.54184 1.99881 3.43319 0.02616 5.45816 C 2 -0.22346 1.99902 4.21024 0.01420 6.22346 C 3 -0.09534 1.99908 4.08347 0.01279 6.09534 C 4 -0.23650 1.99910 4.22264 0.01476 6.23650 C 5 -0.06274 1.99915 4.05019 0.01341 6.06274 C 6 -0.22980 1.99911 4.21619 0.01450 6.22980 C 7 -0.10190 1.99907 4.08784 0.01499 6.10190 H 8 0.28023 0.00000 0.71839 0.00138 0.71977 H 9 0.28513 0.00000 0.71426 0.00062 0.71487 H 10 0.27997 0.00000 0.71938 0.00065 0.72003 H 11 0.28520 0.00000 0.71418 0.00062 0.71480 H 12 0.27285 0.00000 0.72631 0.00084 0.72715 F 13 -0.23716 1.99993 7.22951 0.00772 9.23716 H 14 0.24168 0.00000 0.75728 0.00105 0.75832 ======================================================================= * Total * 1.00000 15.99328 39.88304 0.12368 56.00000 Natural Population -------------------------------------------------------- Core 15.99328 ( 99.9580% of 16) Valence 39.88304 ( 99.7076% of 40) Natural Minimal Basis 55.87632 ( 99.7791% of 56) Natural Rydberg Basis 0.12368 ( 0.2209% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 2.46)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.92)2p( 3.29)3p( 0.01) C 3 [core]2S( 0.98)2p( 3.11)3p( 0.01) C 4 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 5 [core]2S( 1.00)2p( 3.05)3p( 0.01) C 6 [core]2S( 0.98)2p( 3.23)3p( 0.01) C 7 [core]2S( 0.98)2p( 3.11)3p( 0.01) H 8 1S( 0.72) H 9 1S( 0.71) H 10 1S( 0.72) H 11 1S( 0.71) H 12 1S( 0.73) F 13 [core]2S( 1.83)2p( 5.40)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 52.69444 3.30556 8 15 0 5 3 4 0.54 2(2) 1.90 52.69444 3.30556 8 15 0 5 3 4 0.54 3(1) 1.80 52.51534 3.48466 8 14 0 6 3 4 0.54 4(2) 1.80 52.51534 3.48466 8 14 0 6 3 4 0.54 5(1) 1.70 52.51534 3.48466 8 14 0 6 3 4 0.54 6(2) 1.70 52.51534 3.48466 8 14 0 6 3 4 0.54 7(1) 1.60 53.88089 2.11911 8 16 0 4 1 4 0.45 8(2) 1.60 53.88089 2.11911 8 16 0 4 1 4 0.45 9(1) 1.50 54.38819 1.61181 8 17 0 3 0 4 0.37 10(2) 1.50 54.38819 1.61181 8 17 0 3 0 4 0.37 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 15.99330 ( 99.958% of 16) Valence Lewis 38.39489 ( 95.987% of 40) ================== ============================ Total Lewis 54.38819 ( 97.122% of 56) ----------------------------------------------------- Valence non-Lewis 1.52827 ( 2.729% of 56) Rydberg non-Lewis 0.08354 ( 0.149% of 56) ================== ============================ Total non-Lewis 1.61181 ( 2.878% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98827) BD ( 1) C 1 - C 2 ( 47.78%) 0.6913* C 1 s( 41.97%)p 1.38( 57.98%)d 0.00( 0.05%) -0.0002 -0.6478 0.0038 -0.0048 -0.1372 -0.0086 0.7490 0.0041 0.0000 0.0000 0.0032 0.0000 0.0000 0.0205 0.0066 ( 52.22%) 0.7226* C 2 s( 32.31%)p 2.09( 67.65%)d 0.00( 0.05%) 0.0001 -0.5684 0.0070 0.0006 0.2013 0.0059 -0.7974 -0.0063 0.0000 0.0000 0.0088 0.0000 0.0000 0.0163 0.0108 2. (1.57897) BD ( 2) C 1 - C 2 ( 36.08%) 0.6007* C 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0122 0.0000 0.0022 -0.0325 0.0000 0.0000 ( 63.92%) 0.7995* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0013 0.0000 -0.0022 0.0146 0.0000 0.0000 3. (1.99658) BD ( 1) C 1 - F 13 ( 26.89%) 0.5186* C 1 s( 23.78%)p 3.19( 75.81%)d 0.02( 0.41%) 0.0001 -0.4852 0.0489 0.0079 0.8260 0.0572 -0.2668 -0.0372 0.0000 0.0000 0.0327 0.0000 0.0000 -0.0473 0.0280 ( 73.11%) 0.8550* F 13 s( 31.19%)p 2.20( 68.72%)d 0.00( 0.09%) 0.0000 -0.5584 0.0083 -0.0008 -0.7836 0.0060 0.2705 0.0004 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0198 0.0132 4. (1.98759) BD ( 1) C 1 - H 14 ( 62.55%) 0.7909* C 1 s( 34.31%)p 1.91( 65.62%)d 0.00( 0.07%) -0.0003 0.5853 0.0225 -0.0012 0.5385 -0.0261 0.6046 -0.0023 0.0000 0.0000 0.0243 0.0000 0.0000 -0.0057 -0.0096 ( 37.45%) 0.6120* H 14 s(100.00%) 1.0000 0.0041 5. (1.97265) BD ( 1) C 2 - C 3 ( 52.26%) 0.7229* C 2 s( 33.51%)p 1.98( 66.46%)d 0.00( 0.03%) -0.0003 0.5789 0.0012 -0.0003 0.7865 -0.0013 -0.2141 0.0120 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0133 -0.0115 ( 47.74%) 0.6910* C 3 s( 32.61%)p 2.07( 67.35%)d 0.00( 0.05%) 0.0001 0.5710 -0.0063 0.0012 -0.7868 -0.0021 0.2322 0.0210 0.0000 0.0000 -0.0077 0.0000 0.0000 0.0164 -0.0124 6. (1.97504) BD ( 1) C 2 - C 7 ( 52.42%) 0.7240* C 2 s( 34.12%)p 1.93( 65.85%)d 0.00( 0.03%) -0.0002 0.5841 0.0043 0.0002 -0.5836 -0.0040 -0.5637 0.0114 0.0000 0.0000 0.0134 0.0000 0.0000 0.0024 -0.0108 ( 47.58%) 0.6897* C 7 s( 32.28%)p 2.10( 67.67%)d 0.00( 0.05%) 0.0000 0.5682 -0.0070 0.0010 0.5719 -0.0098 0.5908 0.0200 0.0000 0.0000 0.0182 0.0000 0.0000 0.0022 -0.0125 7. (1.98265) BD ( 1) C 3 - C 4 ( 50.56%) 0.7111* C 3 s( 36.36%)p 1.75( 63.60%)d 0.00( 0.04%) 0.0000 0.6029 -0.0103 0.0005 0.2105 0.0363 -0.7683 -0.0047 0.0000 0.0000 -0.0046 0.0000 0.0000 -0.0160 -0.0108 ( 49.44%) 0.7031* C 4 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5891 -0.0125 0.0002 -0.1840 0.0293 0.7854 0.0258 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0135 -0.0115 8. (1.63874) BD ( 2) C 3 - C 4 ( 46.43%) 0.6814* C 3 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 -0.0049 0.0000 -0.0050 -0.0240 0.0000 0.0000 ( 53.57%) 0.7319* C 4 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 -0.0196 0.0138 0.0000 0.0000 9. (1.98145) BD ( 1) C 3 - H 12 ( 63.69%) 0.7981* C 3 s( 30.98%)p 2.23( 68.97%)d 0.00( 0.05%) -0.0003 0.5564 0.0125 -0.0012 0.5788 -0.0019 0.5952 -0.0209 0.0000 0.0000 0.0189 0.0000 0.0000 -0.0013 -0.0121 ( 36.31%) 0.6026* H 12 s(100.00%) 1.0000 0.0020 10. (1.98345) BD ( 1) C 4 - C 5 ( 50.09%) 0.7078* C 4 s( 33.82%)p 1.96( 66.13%)d 0.00( 0.04%) -0.0001 0.5815 -0.0073 0.0005 -0.5779 0.0138 -0.5709 -0.0357 0.0000 0.0000 0.0171 0.0000 0.0000 0.0045 -0.0117 ( 49.91%) 0.7065* C 5 s( 34.92%)p 1.86( 65.04%)d 0.00( 0.04%) 0.0000 0.5909 -0.0079 0.0007 0.5847 0.0330 0.5543 -0.0145 0.0000 0.0000 0.0176 0.0000 0.0000 -0.0019 -0.0113 11. (1.98046) BD ( 1) C 4 - H 11 ( 64.30%) 0.8019* C 4 s( 31.43%)p 2.18( 68.52%)d 0.00( 0.04%) -0.0003 0.5605 0.0150 -0.0004 0.7939 -0.0191 -0.2337 0.0052 0.0000 0.0000 -0.0094 0.0000 0.0000 0.0149 -0.0117 ( 35.70%) 0.5975* H 11 s(100.00%) 1.0000 0.0017 12. (1.98358) BD ( 1) C 5 - C 6 ( 49.97%) 0.7069* C 5 s( 34.81%)p 1.87( 65.14%)d 0.00( 0.04%) 0.0000 0.5900 -0.0076 0.0007 -0.7820 -0.0214 0.1965 -0.0290 0.0000 0.0000 -0.0108 0.0000 0.0000 0.0141 -0.0114 ( 50.03%) 0.7073* C 6 s( 33.70%)p 1.97( 66.26%)d 0.00( 0.05%) -0.0001 0.5805 -0.0076 0.0003 0.7846 0.0055 -0.2134 -0.0377 0.0000 0.0000 -0.0052 0.0000 0.0000 0.0170 -0.0117 13. (1.98274) BD ( 1) C 5 - H 10 ( 64.03%) 0.8002* C 5 s( 30.23%)p 2.31( 69.72%)d 0.00( 0.05%) 0.0003 -0.5497 -0.0122 0.0011 -0.2110 0.0048 0.8077 -0.0183 0.0000 0.0000 0.0096 0.0000 0.0000 0.0171 0.0122 ( 35.97%) 0.5997* H 10 s(100.00%) -1.0000 -0.0017 14. (1.98284) BD ( 1) C 6 - C 7 ( 49.52%) 0.7037* C 6 s( 34.91%)p 1.86( 65.04%)d 0.00( 0.04%) 0.0000 0.5908 -0.0116 0.0005 -0.2261 -0.0378 0.7732 0.0074 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0166 -0.0114 ( 50.48%) 0.7105* C 7 s( 36.36%)p 1.75( 63.60%)d 0.00( 0.04%) 0.0000 0.6029 -0.0110 0.0003 0.1984 -0.0297 -0.7715 -0.0224 0.0000 0.0000 -0.0117 0.0000 0.0000 -0.0120 -0.0108 15. (1.64603) BD ( 2) C 6 - C 7 ( 53.32%) 0.7302* C 6 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 -0.0083 0.0000 0.0099 0.0221 0.0000 0.0000 ( 46.68%) 0.6832* C 7 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 -0.0054 0.0000 0.0169 -0.0185 0.0000 0.0000 16. (1.98051) BD ( 1) C 6 - H 9 ( 64.30%) 0.8019* C 6 s( 31.36%)p 2.19( 68.59%)d 0.00( 0.05%) 0.0003 -0.5598 -0.0146 0.0006 0.5754 -0.0135 0.5953 -0.0142 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0005 0.0117 ( 35.70%) 0.5975* H 9 s(100.00%) -1.0000 -0.0018 17. (1.98145) BD ( 1) C 7 - H 8 ( 64.10%) 0.8006* C 7 s( 31.31%)p 2.19( 68.64%)d 0.00( 0.05%) 0.0003 -0.5594 -0.0133 0.0010 0.7950 -0.0134 -0.2325 0.0149 0.0000 0.0000 0.0108 0.0000 0.0000 -0.0152 0.0120 ( 35.90%) 0.5992* H 8 s(100.00%) -1.0000 -0.0027 18. (1.99882) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99902) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99911) 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. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0002 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99993) 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. (0.78632) LP*( 1) C 5 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 -0.0059 0.0000 -0.0053 0.0216 0.0000 0.0000 27. (1.99064) LP ( 1) F 13 s( 68.78%)p 0.45( 31.21%)d 0.00( 0.00%) -0.0002 0.8293 0.0040 -0.0002 -0.5343 0.0047 0.1633 -0.0019 0.0000 0.0000 0.0034 0.0000 0.0000 -0.0044 0.0035 28. (1.96474) LP ( 2) F 13 s( 0.03%)p99.99( 99.89%)d 2.69( 0.08%) 0.0000 0.0165 -0.0052 -0.0027 0.3155 0.0014 0.9483 0.0035 0.0000 0.0000 0.0215 0.0000 0.0000 0.0190 0.0006 29. (1.81651) LP ( 3) F 13 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0027 0.0000 0.0334 -0.0120 0.0000 0.0000 30. (0.00808) RY*( 1) C 1 s( 4.66%)p19.82( 92.40%)d 0.63( 2.94%) 0.0000 0.0416 0.1965 -0.0793 -0.0480 0.9084 0.0395 -0.3082 0.0000 0.0000 -0.1608 0.0000 0.0000 -0.0479 0.0348 31. (0.00342) RY*( 2) C 1 s( 6.90%)p 8.15( 56.21%)d 5.35( 36.89%) 0.0000 0.0007 0.2586 0.0459 0.0068 0.2796 -0.0136 0.6955 0.0000 0.0000 0.3778 0.0000 0.0000 0.4692 -0.0783 32. (0.00294) RY*( 3) C 1 s( 0.00%)p 1.00( 5.39%)d17.56( 94.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.2316 0.0000 0.8188 -0.5251 0.0000 0.0000 33. (0.00236) RY*( 4) C 1 s( 34.22%)p 0.67( 22.97%)d 1.25( 42.81%) 0.0000 0.0119 0.5848 -0.0118 -0.0695 -0.1729 -0.0063 -0.4415 0.0000 0.0000 0.6471 0.0000 0.0000 -0.0735 0.0627 34. (0.00032) RY*( 5) C 1 s( 41.21%)p 0.42( 17.26%)d 1.01( 41.53%) 0.0000 0.0012 0.5978 -0.2340 -0.0229 -0.1111 0.0042 0.3996 0.0000 0.0000 -0.3696 0.0000 0.0000 -0.5242 0.0632 35. (0.00022) RY*( 6) C 1 s( 0.00%)p 1.00( 91.01%)d 0.10( 8.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 0.9539 0.0000 -0.2968 -0.0424 0.0000 0.0000 36. (0.00010) RY*( 7) C 1 s( 85.64%)p 0.00( 0.41%)d 0.16( 13.96%) 37. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.71%)d25.98( 96.29%) 38. (0.00001) RY*( 9) C 1 s( 16.32%)p 0.68( 11.06%)d 4.45( 72.62%) 39. (0.00001) RY*(10) C 1 s( 10.99%)p 0.03( 0.29%)d 8.07( 88.71%) 40. (0.00643) RY*( 1) C 2 s( 0.86%)p99.99( 96.05%)d 3.61( 3.09%) 0.0000 -0.0166 0.0848 0.0333 -0.0016 -0.6599 0.0053 0.7246 0.0000 0.0000 0.0091 0.0000 0.0000 0.1756 0.0039 41. (0.00397) RY*( 2) C 2 s( 1.08%)p86.74( 93.36%)d 5.17( 5.56%) 0.0000 -0.0057 0.0981 -0.0332 -0.0016 0.7298 0.0092 0.6332 0.0000 0.0000 0.2220 0.0000 0.0000 0.0752 0.0262 42. (0.00070) RY*( 3) C 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 -0.0080 0.0000 0.9602 0.2791 0.0000 0.0000 43. (0.00051) RY*( 4) C 2 s( 96.57%)p 0.02( 2.05%)d 0.01( 1.38%) 0.0000 0.0031 0.9825 -0.0184 0.0022 -0.0393 0.0079 -0.1374 0.0000 0.0000 0.1019 0.0000 0.0000 -0.0575 0.0128 44. (0.00043) RY*( 5) C 2 s( 0.00%)p 1.00( 58.56%)d 0.71( 41.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.7652 0.0000 0.1855 -0.6164 0.0000 0.0000 45. (0.00022) RY*( 6) C 2 s( 19.00%)p 0.14( 2.59%)d 4.13( 78.42%) 0.0000 -0.0029 -0.0343 0.4345 0.0118 -0.0478 -0.0133 0.1526 0.0000 0.0000 0.1001 0.0000 0.0000 -0.8798 0.0036 46. (0.00013) RY*( 7) C 2 s( 0.00%)p 1.00( 41.46%)d 1.41( 58.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.6438 0.0000 -0.2086 0.7362 0.0000 0.0000 47. (0.00012) RY*( 8) C 2 s( 14.66%)p 0.25( 3.60%)d 5.58( 81.75%) 0.0000 0.0042 0.1199 0.3636 -0.0096 0.1588 -0.0085 0.1028 0.0000 0.0000 -0.8701 0.0000 0.0000 0.0860 0.2302 48. (0.00005) RY*( 9) C 2 s( 34.01%)p 0.06( 1.91%)d 1.88( 64.08%) 49. (0.00001) RY*(10) C 2 s( 33.90%)p 0.01( 0.49%)d 1.94( 65.61%) 50. (0.00461) RY*( 1) C 3 s( 0.12%)p99.99( 92.63%)d59.65( 7.25%) 0.0000 0.0073 0.0334 0.0069 -0.0244 -0.5239 -0.0225 -0.8067 0.0000 0.0000 0.2689 0.0000 0.0000 -0.0094 -0.0109 51. (0.00256) RY*( 2) C 3 s( 0.97%)p98.91( 96.23%)d 2.87( 2.80%) 0.0000 -0.0161 0.0916 0.0328 -0.0202 0.8140 0.0191 -0.5468 0.0000 0.0000 -0.0599 0.0000 0.0000 0.1529 0.0314 52. (0.00078) RY*( 3) C 3 s( 0.00%)p 1.00( 36.27%)d 1.76( 63.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0138 0.6021 0.0000 -0.5618 0.5672 0.0000 0.0000 53. (0.00030) RY*( 4) C 3 s( 0.00%)p 1.00( 54.27%)d 0.84( 45.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 -0.7366 0.0000 -0.1167 0.6661 0.0000 0.0000 54. (0.00026) RY*( 5) C 3 s( 95.71%)p 0.02( 1.56%)d 0.03( 2.73%) 0.0000 0.0040 0.9751 0.0787 -0.0056 -0.0539 -0.0180 0.1111 0.0000 0.0000 0.1077 0.0000 0.0000 0.1250 0.0091 55. (0.00008) RY*( 6) C 3 s( 3.79%)p 0.98( 3.70%)d24.41( 92.51%) 56. (0.00004) RY*( 7) C 3 s( 38.93%)p 0.04( 1.37%)d 1.53( 59.70%) 57. (0.00002) RY*( 8) C 3 s( 8.69%)p 0.53( 4.57%)d 9.98( 86.74%) 58. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 9.52%)d 9.51( 90.48%) 59. (0.00001) RY*(10) C 3 s( 51.83%)p 0.00( 0.03%)d 0.93( 48.14%) 60. (0.00512) RY*( 1) C 4 s( 0.15%)p99.99( 92.82%)d48.50( 7.04%) 0.0000 -0.0127 0.0341 0.0113 0.0355 0.9363 -0.0105 -0.2240 0.0000 0.0000 0.1444 0.0000 0.0000 -0.2215 0.0210 61. (0.00305) RY*( 2) C 4 s( 0.11%)p99.99( 98.67%)d11.61( 1.22%) 0.0000 0.0010 0.0324 -0.0021 0.0115 -0.2337 0.0405 -0.9645 0.0000 0.0000 -0.0889 0.0000 0.0000 -0.0656 0.0015 62. (0.00032) RY*( 3) C 4 s( 0.00%)p 1.00( 52.95%)d 0.89( 47.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0033 0.7276 0.0000 0.0338 0.6851 0.0000 0.0000 63. (0.00029) RY*( 4) C 4 s( 0.00%)p 1.00( 37.42%)d 1.67( 62.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 0.6117 0.0000 -0.4840 -0.6258 0.0000 0.0000 64. (0.00025) RY*( 5) C 4 s( 93.51%)p 0.00( 0.07%)d 0.07( 6.42%) 0.0000 0.0023 0.9654 0.0553 -0.0191 0.0090 0.0139 0.0061 0.0000 0.0000 0.0893 0.0000 0.0000 0.2371 -0.0074 65. (0.00009) RY*( 6) C 4 s( 4.52%)p 0.30( 1.37%)d20.80( 94.11%) 66. (0.00005) RY*( 7) C 4 s( 49.42%)p 0.02( 1.03%)d 1.00( 49.56%) 67. (0.00001) RY*( 8) C 4 s( 48.47%)p 0.01( 0.42%)d 1.05( 51.11%) 68. (0.00001) RY*( 9) C 4 s( 3.85%)p 1.49( 5.74%)d23.48( 90.41%) 69. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 9.69%)d 9.32( 90.31%) 70. (0.00494) RY*( 1) C 5 s( 0.69%)p99.99( 91.40%)d11.40( 7.91%) 0.0000 -0.0139 0.0801 0.0179 0.0096 0.2400 -0.0354 -0.9247 0.0000 0.0000 0.1364 0.0000 0.0000 0.2436 0.0338 71. (0.00252) RY*( 2) C 5 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%) 0.0000 -0.0001 0.0034 0.0008 -0.0354 0.9593 -0.0093 0.2497 0.0000 0.0000 -0.1098 0.0000 0.0000 0.0628 0.0008 72. (0.00055) RY*( 3) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0039 0.0000 0.9682 0.2501 0.0000 0.0000 73. (0.00018) RY*( 4) C 5 s( 90.14%)p 0.00( 0.07%)d 0.11( 9.79%) 0.0000 0.0053 0.9332 0.1744 -0.0031 -0.0145 0.0204 0.0094 0.0000 0.0000 -0.1825 0.0000 0.0000 -0.1882 0.1708 74. (0.00015) RY*( 5) C 5 s( 0.00%)p 1.00( 83.63%)d 0.20( 16.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 0.9145 0.0000 -0.0977 0.3926 0.0000 0.0000 75. (0.00012) RY*( 6) C 5 s( 0.40%)p 4.15( 1.64%)d99.99( 97.96%) 0.0000 0.0004 0.0607 0.0165 -0.0273 0.1212 -0.0057 0.0305 0.0000 0.0000 0.8519 0.0000 0.0000 -0.5036 0.0159 76. (0.00005) RY*( 7) C 5 s( 55.01%)p 0.01( 0.77%)d 0.80( 44.22%) 77. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 16.41%)d 5.09( 83.59%) 78. (0.00001) RY*( 9) C 5 s( 30.63%)p 0.20( 6.22%)d 2.06( 63.15%) 79. (0.00001) RY*(10) C 5 s( 23.17%)p 0.07( 1.60%)d 3.25( 75.23%) 80. (0.00506) RY*( 1) C 6 s( 0.17%)p99.99( 92.69%)d43.01( 7.14%) 0.0000 -0.0129 0.0371 0.0110 -0.0265 -0.6812 -0.0256 -0.6793 0.0000 0.0000 -0.2662 0.0000 0.0000 0.0083 0.0226 81. (0.00298) RY*( 2) C 6 s( 0.07%)p99.99( 98.69%)d16.54( 1.24%) 0.0000 0.0014 0.0269 -0.0048 -0.0291 0.7004 0.0294 -0.7033 0.0000 0.0000 0.0025 0.0000 0.0000 -0.1112 0.0007 82. (0.00033) RY*( 3) C 6 s( 0.00%)p 1.00( 10.03%)d 8.97( 89.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 0.3167 0.0000 0.7826 -0.5359 0.0000 0.0000 83. (0.00026) RY*( 4) C 6 s( 94.74%)p 0.00( 0.06%)d 0.05( 5.19%) 0.0000 0.0024 0.9703 0.0769 0.0109 -0.0110 0.0200 0.0016 0.0000 0.0000 0.1643 0.0000 0.0000 0.1579 0.0028 84. (0.00023) RY*( 5) C 6 s( 0.00%)p 1.00( 77.65%)d 0.29( 22.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 -0.8812 0.0000 0.0337 -0.4715 0.0000 0.0000 85. (0.00010) RY*( 6) C 6 s( 2.44%)p 0.55( 1.35%)d39.45( 96.21%) 86. (0.00005) RY*( 7) C 6 s( 54.36%)p 0.02( 0.97%)d 0.82( 44.68%) 87. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 12.37%)d 7.08( 87.63%) 88. (0.00001) RY*( 9) C 6 s( 27.39%)p 0.20( 5.59%)d 2.45( 67.02%) 89. (0.00001) RY*(10) C 6 s( 20.86%)p 0.04( 0.76%)d 3.76( 78.39%) 90. (0.00588) RY*( 1) C 7 s( 0.47%)p99.99( 95.76%)d 8.09( 3.78%) 0.0000 0.0012 0.0678 0.0087 0.0327 0.6111 0.0054 -0.7636 0.0000 0.0000 -0.0727 0.0000 0.0000 0.1802 -0.0061 91. (0.00334) RY*( 2) C 7 s( 0.45%)p99.99( 94.71%)d10.70( 4.84%) 0.0000 -0.0169 0.0626 0.0178 -0.0081 -0.7422 0.0286 -0.6287 0.0000 0.0000 0.1987 0.0000 0.0000 -0.0898 0.0299 92. (0.00096) RY*( 3) C 7 s( 0.00%)p 1.00( 57.70%)d 0.73( 42.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.7595 0.0000 0.1971 0.6198 0.0000 0.0000 93. (0.00026) RY*( 4) C 7 s( 94.55%)p 0.01( 1.33%)d 0.04( 4.11%) 0.0000 0.0038 0.9694 0.0756 0.0153 -0.0218 -0.0133 0.1116 0.0000 0.0000 0.0489 0.0000 0.0000 0.1965 0.0122 94. (0.00021) RY*( 5) C 7 s( 0.00%)p 1.00( 33.17%)d 2.01( 66.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 -0.5757 0.0000 -0.2400 0.7815 0.0000 0.0000 95. (0.00008) RY*( 6) C 7 s( 4.58%)p 0.65( 2.97%)d20.19( 92.45%) 96. (0.00004) RY*( 7) C 7 s( 53.79%)p 0.01( 0.51%)d 0.85( 45.70%) 97. (0.00004) RY*( 8) C 7 s( 5.15%)p 0.92( 4.72%)d17.50( 90.13%) 98. (0.00000) RY*( 9) C 7 s( 0.00%)p 1.00( 9.20%)d 9.87( 90.80%) 99. (0.00001) RY*(10) C 7 s( 41.06%)p 0.00( 0.10%)d 1.43( 58.85%) 100. (0.00139) RY*( 1) H 8 s(100.00%) -0.0027 1.0000 101. (0.00062) RY*( 1) H 9 s(100.00%) -0.0018 1.0000 102. (0.00065) RY*( 1) H 10 s(100.00%) -0.0017 1.0000 103. (0.00062) RY*( 1) H 11 s(100.00%) -0.0017 1.0000 104. (0.00085) RY*( 1) H 12 s(100.00%) -0.0020 1.0000 105. (0.00132) RY*( 1) F 13 s( 1.38%)p67.12( 92.60%)d 4.37( 6.02%) 0.0000 -0.0007 0.0809 0.0852 -0.0003 -0.3156 -0.0026 -0.9091 0.0000 0.0000 0.2151 0.0000 0.0000 0.1172 0.0147 106. (0.00058) RY*( 2) F 13 s( 0.00%)p 1.00( 88.45%)d 0.13( 11.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.9404 0.0000 -0.2684 0.2086 0.0000 0.0000 107. (0.00013) RY*( 3) F 13 s( 86.46%)p 0.06( 5.02%)d 0.10( 8.52%) 0.0000 -0.0007 0.8945 -0.2537 0.0046 0.2232 -0.0037 0.0176 0.0000 0.0000 0.0066 0.0000 0.0000 0.2855 0.0605 108. (0.00001) RY*( 4) F 13 s( 97.58%)p 0.02( 1.50%)d 0.01( 0.92%) 109. (0.00002) RY*( 5) F 13 s( 1.28%)p66.35( 85.03%)d10.68( 13.69%) 110. (0.00001) RY*( 6) F 13 s( 0.13%)p35.99( 4.64%)d99.99( 95.23%) 111. (0.00000) RY*( 7) F 13 s( 0.00%)p 1.00( 7.64%)d12.09( 92.36%) 112. (0.00000) RY*( 8) F 13 s( 0.00%)p 1.00( 4.04%)d23.75( 95.96%) 113. (0.00001) RY*( 9) F 13 s( 12.60%)p 0.67( 8.49%)d 6.26( 78.91%) 114. (0.00001) RY*(10) F 13 s( 0.56%)p 5.14( 2.90%)d99.99( 96.54%) 115. (0.00106) RY*( 1) H 14 s(100.00%) -0.0041 1.0000 116. (0.02691) BD*( 1) C 1 - C 2 ( 52.22%) 0.7226* C 1 s( 41.97%)p 1.38( 57.98%)d 0.00( 0.05%) -0.0002 -0.6478 0.0038 -0.0048 -0.1372 -0.0086 0.7490 0.0041 0.0000 0.0000 0.0032 0.0000 0.0000 0.0205 0.0066 ( 47.78%) -0.6913* C 2 s( 32.31%)p 2.09( 67.65%)d 0.00( 0.05%) 0.0001 -0.5684 0.0070 0.0006 0.2013 0.0059 -0.7974 -0.0063 0.0000 0.0000 0.0088 0.0000 0.0000 0.0163 0.0108 117. (0.17291) BD*( 2) C 1 - C 2 ( 63.92%) 0.7995* C 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0122 0.0000 0.0022 -0.0325 0.0000 0.0000 ( 36.08%) -0.6007* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0013 0.0000 -0.0022 0.0146 0.0000 0.0000 118. (0.01337) BD*( 1) C 1 - F 13 ( 73.11%) 0.8550* C 1 s( 23.78%)p 3.19( 75.81%)d 0.02( 0.41%) 0.0001 -0.4852 0.0489 0.0079 0.8260 0.0572 -0.2668 -0.0372 0.0000 0.0000 0.0327 0.0000 0.0000 -0.0473 0.0280 ( 26.89%) -0.5186* F 13 s( 31.19%)p 2.20( 68.72%)d 0.00( 0.09%) 0.0000 -0.5584 0.0083 -0.0008 -0.7836 0.0060 0.2705 0.0004 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0198 0.0132 119. (0.02052) BD*( 1) C 1 - H 14 ( 37.45%) 0.6120* C 1 s( 34.31%)p 1.91( 65.62%)d 0.00( 0.07%) 0.0003 -0.5853 -0.0225 0.0012 -0.5385 0.0261 -0.6046 0.0023 0.0000 0.0000 -0.0243 0.0000 0.0000 0.0057 0.0096 ( 62.55%) -0.7909* H 14 s(100.00%) -1.0000 -0.0041 120. (0.02279) BD*( 1) C 2 - C 3 ( 47.74%) 0.6910* C 2 s( 33.51%)p 1.98( 66.46%)d 0.00( 0.03%) 0.0003 -0.5789 -0.0012 0.0003 -0.7865 0.0013 0.2141 -0.0120 0.0000 0.0000 0.0042 0.0000 0.0000 -0.0133 0.0115 ( 52.26%) -0.7229* C 3 s( 32.61%)p 2.07( 67.35%)d 0.00( 0.05%) -0.0001 -0.5710 0.0063 -0.0012 0.7868 0.0021 -0.2322 -0.0210 0.0000 0.0000 0.0077 0.0000 0.0000 -0.0164 0.0124 121. (0.02518) BD*( 1) C 2 - C 7 ( 47.58%) 0.6897* C 2 s( 34.12%)p 1.93( 65.85%)d 0.00( 0.03%) 0.0002 -0.5841 -0.0043 -0.0002 0.5836 0.0040 0.5637 -0.0114 0.0000 0.0000 -0.0134 0.0000 0.0000 -0.0024 0.0108 ( 52.42%) -0.7240* C 7 s( 32.28%)p 2.10( 67.67%)d 0.00( 0.05%) 0.0000 -0.5682 0.0070 -0.0010 -0.5719 0.0098 -0.5908 -0.0200 0.0000 0.0000 -0.0182 0.0000 0.0000 -0.0022 0.0125 122. (0.01287) BD*( 1) C 3 - C 4 ( 49.44%) 0.7031* C 3 s( 36.36%)p 1.75( 63.60%)d 0.00( 0.04%) 0.0000 -0.6029 0.0103 -0.0005 -0.2105 -0.0363 0.7683 0.0047 0.0000 0.0000 0.0046 0.0000 0.0000 0.0160 0.0108 ( 50.56%) -0.7111* C 4 s( 34.72%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 -0.5891 0.0125 -0.0002 0.1840 -0.0293 -0.7854 -0.0258 0.0000 0.0000 0.0114 0.0000 0.0000 0.0135 0.0115 123. (0.18362) BD*( 2) C 3 - C 4 ( 53.57%) 0.7319* C 3 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 -0.0049 0.0000 -0.0050 -0.0240 0.0000 0.0000 ( 46.43%) -0.6814* C 4 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 -0.0196 0.0138 0.0000 0.0000 124. (0.01078) BD*( 1) C 3 - H 12 ( 36.31%) 0.6026* C 3 s( 30.98%)p 2.23( 68.97%)d 0.00( 0.05%) 0.0003 -0.5564 -0.0125 0.0012 -0.5788 0.0019 -0.5952 0.0209 0.0000 0.0000 -0.0189 0.0000 0.0000 0.0013 0.0121 ( 63.69%) -0.7981* H 12 s(100.00%) -1.0000 -0.0020 125. (0.01452) BD*( 1) C 4 - C 5 ( 49.91%) 0.7065* C 4 s( 33.82%)p 1.96( 66.13%)d 0.00( 0.04%) 0.0001 -0.5815 0.0073 -0.0005 0.5779 -0.0138 0.5709 0.0357 0.0000 0.0000 -0.0171 0.0000 0.0000 -0.0045 0.0117 ( 50.09%) -0.7078* C 5 s( 34.92%)p 1.86( 65.04%)d 0.00( 0.04%) 0.0000 -0.5909 0.0079 -0.0007 -0.5847 -0.0330 -0.5543 0.0145 0.0000 0.0000 -0.0176 0.0000 0.0000 0.0019 0.0113 126. (0.01122) BD*( 1) C 4 - H 11 ( 35.70%) 0.5975* C 4 s( 31.43%)p 2.18( 68.52%)d 0.00( 0.04%) 0.0003 -0.5605 -0.0150 0.0004 -0.7939 0.0191 0.2337 -0.0052 0.0000 0.0000 0.0094 0.0000 0.0000 -0.0149 0.0117 ( 64.30%) -0.8019* H 11 s(100.00%) -1.0000 -0.0017 127. (0.01472) BD*( 1) C 5 - C 6 ( 50.03%) 0.7073* C 5 s( 34.81%)p 1.87( 65.14%)d 0.00( 0.04%) 0.0000 0.5900 -0.0076 0.0007 -0.7820 -0.0214 0.1965 -0.0290 0.0000 0.0000 -0.0108 0.0000 0.0000 0.0141 -0.0114 ( 49.97%) -0.7069* C 6 s( 33.70%)p 1.97( 66.26%)d 0.00( 0.05%) -0.0001 0.5805 -0.0076 0.0003 0.7846 0.0055 -0.2134 -0.0377 0.0000 0.0000 -0.0052 0.0000 0.0000 0.0170 -0.0117 128. (0.00970) BD*( 1) C 5 - H 10 ( 35.97%) 0.5997* C 5 s( 30.23%)p 2.31( 69.72%)d 0.00( 0.05%) -0.0003 0.5497 0.0122 -0.0011 0.2110 -0.0048 -0.8077 0.0183 0.0000 0.0000 -0.0096 0.0000 0.0000 -0.0171 -0.0122 ( 64.03%) -0.8002* H 10 s(100.00%) 1.0000 0.0017 129. (0.01281) BD*( 1) C 6 - C 7 ( 50.48%) 0.7105* C 6 s( 34.91%)p 1.86( 65.04%)d 0.00( 0.04%) 0.0000 0.5908 -0.0116 0.0005 -0.2261 -0.0378 0.7732 0.0074 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0166 -0.0114 ( 49.52%) -0.7037* C 7 s( 36.36%)p 1.75( 63.60%)d 0.00( 0.04%) 0.0000 0.6029 -0.0110 0.0003 0.1984 -0.0297 -0.7715 -0.0224 0.0000 0.0000 -0.0117 0.0000 0.0000 -0.0120 -0.0108 130. (0.16777) BD*( 2) C 6 - C 7 ( 46.68%) 0.6832* C 6 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 0.0083 0.0000 -0.0099 -0.0221 0.0000 0.0000 ( 53.32%) -0.7302* C 7 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 0.0054 0.0000 -0.0169 0.0185 0.0000 0.0000 131. (0.01123) BD*( 1) C 6 - H 9 ( 35.70%) 0.5975* C 6 s( 31.36%)p 2.19( 68.59%)d 0.00( 0.05%) -0.0003 0.5598 0.0146 -0.0006 -0.5754 0.0135 -0.5953 0.0142 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0005 -0.0117 ( 64.30%) -0.8019* H 9 s(100.00%) 1.0000 0.0018 132. (0.01102) BD*( 1) C 7 - H 8 ( 35.90%) 0.5992* C 7 s( 31.31%)p 2.19( 68.64%)d 0.00( 0.05%) -0.0003 0.5594 0.0133 -0.0010 -0.7950 0.0134 0.2325 -0.0149 0.0000 0.0000 -0.0108 0.0000 0.0000 0.0152 -0.0120 ( 64.10%) -0.8006* H 8 s(100.00%) 1.0000 0.0027 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 90.0 282.9 90.0 281.0 1.9 90.0 104.4 1.6 2. BD ( 2) C 1 - C 2 90.0 282.9 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) C 1 - H 14 90.0 47.5 90.0 49.6 2.1 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 345.0 -- -- -- 90.0 162.2 2.8 6. BD ( 1) C 2 - C 7 90.0 224.4 90.0 223.2 1.2 90.0 47.4 3.0 7. BD ( 1) C 3 - C 4 90.0 284.3 90.0 287.7 3.4 90.0 100.8 3.5 8. BD ( 2) C 3 - C 4 90.0 284.3 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 223.7 90.0 227.1 3.4 90.0 41.2 2.5 12. BD ( 1) C 5 - C 6 90.0 165.7 90.0 168.2 2.5 90.0 342.4 3.3 14. BD ( 1) C 6 - C 7 90.0 105.4 90.0 108.7 3.3 90.0 282.0 3.4 15. BD ( 2) C 6 - C 7 90.0 105.4 0.0 0.0 90.0 0.0 0.0 90.0 26. LP*( 1) C 5 -- -- 0.0 0.0 -- -- -- -- 27. LP ( 1) F 13 -- -- 90.0 163.0 -- -- -- -- 28. LP ( 2) F 13 -- -- 90.0 71.6 -- -- -- -- 29. LP ( 3) F 13 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 2) C 1 - C 2 90.0 282.9 0.0 0.0 90.0 0.0 0.0 90.0 123. BD*( 2) C 3 - C 4 90.0 284.3 0.0 0.0 90.0 0.0 0.0 90.0 130. BD*( 2) C 6 - C 7 90.0 105.4 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 1.50 2.03 0.049 1. BD ( 1) C 1 - C 2 / 90. RY*( 1) C 7 1.53 1.85 0.048 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 1 - H 14 0.51 1.21 0.022 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 2 - C 3 2.24 1.28 0.048 1. BD ( 1) C 1 - C 2 /121. BD*( 1) C 2 - C 7 2.72 1.28 0.053 1. BD ( 1) C 1 - C 2 /122. BD*( 1) C 3 - C 4 1.51 1.37 0.041 1. BD ( 1) C 1 - C 2 /129. BD*( 1) C 6 - C 7 1.33 1.37 0.038 2. BD ( 2) C 1 - C 2 / 44. RY*( 5) C 2 0.62 1.48 0.030 2. BD ( 2) C 1 - C 2 / 52. RY*( 3) C 3 1.21 1.74 0.046 2. BD ( 2) C 1 - C 2 / 92. RY*( 3) C 7 1.49 1.46 0.047 2. BD ( 2) C 1 - C 2 /106. RY*( 2) F 13 0.61 1.58 0.031 2. BD ( 2) C 1 - C 2 /117. BD*( 2) C 1 - C 2 13.28 0.28 0.058 2. BD ( 2) C 1 - C 2 /123. BD*( 2) C 3 - C 4 20.42 0.33 0.078 2. BD ( 2) C 1 - C 2 /130. BD*( 2) C 6 - C 7 18.94 0.33 0.076 3. BD ( 1) C 1 - F 13 / 30. RY*( 1) C 1 0.85 1.85 0.035 3. BD ( 1) C 1 - F 13 / 41. RY*( 2) C 2 0.94 2.32 0.042 3. BD ( 1) C 1 - F 13 /120. BD*( 1) C 2 - C 3 2.00 1.61 0.051 4. BD ( 1) C 1 - H 14 / 40. RY*( 1) C 2 1.88 1.84 0.053 4. BD ( 1) C 1 - H 14 / 41. RY*( 2) C 2 0.53 1.80 0.028 4. BD ( 1) C 1 - H 14 /105. RY*( 1) F 13 0.91 2.03 0.039 4. BD ( 1) C 1 - H 14 /116. BD*( 1) C 1 - C 2 0.57 1.13 0.023 4. BD ( 1) C 1 - H 14 /118. BD*( 1) C 1 - F 13 1.67 0.88 0.034 4. BD ( 1) C 1 - H 14 /121. BD*( 1) C 2 - C 7 4.79 1.10 0.065 5. BD ( 1) C 2 - C 3 / 33. RY*( 4) C 1 0.67 2.28 0.035 5. BD ( 1) C 2 - C 3 / 60. RY*( 1) C 4 1.00 1.96 0.040 5. BD ( 1) C 2 - C 3 / 61. RY*( 2) C 4 1.57 1.41 0.042 5. BD ( 1) C 2 - C 3 / 90. RY*( 1) C 7 0.95 1.77 0.037 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 1 - C 2 2.07 1.23 0.045 5. BD ( 1) C 2 - C 3 /118. BD*( 1) C 1 - F 13 3.18 0.98 0.050 5. BD ( 1) C 2 - C 3 /121. BD*( 1) C 2 - C 7 2.87 1.20 0.052 5. BD ( 1) C 2 - C 3 /122. BD*( 1) C 3 - C 4 1.67 1.29 0.042 5. BD ( 1) C 2 - C 3 /124. BD*( 1) C 3 - H 12 0.59 1.18 0.024 5. BD ( 1) C 2 - C 3 /126. BD*( 1) C 4 - H 11 2.27 1.20 0.047 5. BD ( 1) C 2 - C 3 /132. BD*( 1) C 7 - H 8 1.58 1.19 0.039 6. BD ( 1) C 2 - C 7 / 30. RY*( 1) C 1 1.04 1.44 0.035 6. BD ( 1) C 2 - C 7 / 50. RY*( 1) C 3 0.53 1.95 0.029 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 1.61 1.42 0.043 6. BD ( 1) C 2 - C 7 /116. BD*( 1) C 1 - C 2 2.28 1.23 0.047 6. BD ( 1) C 2 - C 7 /119. BD*( 1) C 1 - H 14 1.79 1.13 0.040 6. BD ( 1) C 2 - C 7 /120. BD*( 1) C 2 - C 3 2.91 1.20 0.053 6. BD ( 1) C 2 - C 7 /124. BD*( 1) C 3 - H 12 1.58 1.17 0.039 6. BD ( 1) C 2 - C 7 /129. BD*( 1) C 6 - C 7 1.68 1.29 0.042 6. BD ( 1) C 2 - C 7 /131. BD*( 1) C 6 - H 9 2.29 1.20 0.047 6. BD ( 1) C 2 - C 7 /132. BD*( 1) C 7 - H 8 0.62 1.19 0.024 7. BD ( 1) C 3 - C 4 / 41. RY*( 2) C 2 2.07 1.92 0.056 7. BD ( 1) C 3 - C 4 / 70. RY*( 1) C 5 0.81 2.00 0.036 7. BD ( 1) C 3 - C 4 / 71. RY*( 2) C 5 1.37 1.45 0.040 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 1 - C 2 2.69 1.25 0.052 7. BD ( 1) C 3 - C 4 /120. BD*( 1) C 2 - C 3 2.04 1.22 0.045 7. BD ( 1) C 3 - C 4 /124. BD*( 1) C 3 - H 12 1.25 1.19 0.035 7. BD ( 1) C 3 - C 4 /125. BD*( 1) C 4 - C 5 1.92 1.27 0.044 7. BD ( 1) C 3 - C 4 /126. BD*( 1) C 4 - H 11 1.21 1.22 0.034 7. BD ( 1) C 3 - C 4 /128. BD*( 1) C 5 - H 10 1.75 1.22 0.041 8. BD ( 2) C 3 - C 4 / 26. LP*( 1) C 5 60.42 0.15 0.096 8. BD ( 2) C 3 - C 4 / 44. RY*( 5) C 2 0.65 1.44 0.030 8. BD ( 2) C 3 - C 4 / 63. RY*( 4) C 4 0.59 1.67 0.031 8. BD ( 2) C 3 - C 4 / 74. RY*( 5) C 5 1.13 1.04 0.034 8. BD ( 2) C 3 - C 4 /117. BD*( 2) C 1 - C 2 13.11 0.24 0.053 8. BD ( 2) C 3 - C 4 /123. BD*( 2) C 3 - C 4 1.07 0.29 0.017 9. BD ( 1) C 3 - H 12 / 40. RY*( 1) C 2 0.99 1.77 0.038 9. BD ( 1) C 3 - H 12 / 60. RY*( 1) C 4 1.29 1.80 0.043 9. BD ( 1) C 3 - H 12 /121. BD*( 1) C 2 - C 7 4.20 1.04 0.059 9. BD ( 1) C 3 - H 12 /122. BD*( 1) C 3 - C 4 1.13 1.13 0.032 9. BD ( 1) C 3 - H 12 /125. BD*( 1) C 4 - C 5 3.64 1.09 0.056 10. BD ( 1) C 4 - C 5 / 51. RY*( 2) C 3 1.76 1.48 0.046 10. BD ( 1) C 4 - C 5 / 80. RY*( 1) C 6 0.74 1.97 0.034 10. BD ( 1) C 4 - C 5 / 81. RY*( 2) C 6 1.50 1.42 0.041 10. BD ( 1) C 4 - C 5 /122. BD*( 1) C 3 - C 4 2.10 1.29 0.046 10. BD ( 1) C 4 - C 5 /124. BD*( 1) C 3 - H 12 2.48 1.18 0.048 10. BD ( 1) C 4 - C 5 /126. BD*( 1) C 4 - H 11 1.00 1.20 0.031 10. BD ( 1) C 4 - C 5 /127. BD*( 1) C 5 - C 6 1.48 1.25 0.038 10. BD ( 1) C 4 - C 5 /128. BD*( 1) C 5 - H 10 0.79 1.20 0.028 10. BD ( 1) C 4 - C 5 /131. BD*( 1) C 6 - H 9 1.87 1.20 0.042 11. BD ( 1) C 4 - H 11 / 50. RY*( 1) C 3 1.01 1.77 0.038 11. BD ( 1) C 4 - H 11 / 70. RY*( 1) C 5 1.11 1.80 0.040 11. BD ( 1) C 4 - H 11 /120. BD*( 1) C 2 - C 3 4.05 1.02 0.057 11. BD ( 1) C 4 - H 11 /122. BD*( 1) C 3 - C 4 1.09 1.10 0.031 11. BD ( 1) C 4 - H 11 /125. BD*( 1) C 4 - C 5 0.76 1.07 0.026 11. BD ( 1) C 4 - H 11 /127. BD*( 1) C 5 - C 6 3.57 1.06 0.055 12. BD ( 1) C 5 - C 6 / 60. RY*( 1) C 4 0.67 1.96 0.032 12. BD ( 1) C 5 - C 6 / 61. RY*( 2) C 4 1.58 1.41 0.042 12. BD ( 1) C 5 - C 6 / 91. RY*( 2) C 7 2.14 1.63 0.053 12. BD ( 1) C 5 - C 6 /125. BD*( 1) C 4 - C 5 1.49 1.25 0.039 12. BD ( 1) C 5 - C 6 /126. BD*( 1) C 4 - H 11 1.94 1.20 0.043 12. BD ( 1) C 5 - C 6 /128. BD*( 1) C 5 - H 10 0.77 1.19 0.027 12. BD ( 1) C 5 - C 6 /129. BD*( 1) C 6 - C 7 2.05 1.29 0.046 12. BD ( 1) C 5 - C 6 /131. BD*( 1) C 6 - H 9 0.95 1.20 0.030 12. BD ( 1) C 5 - C 6 /132. BD*( 1) C 7 - H 8 2.43 1.18 0.048 13. BD ( 1) C 5 - H 10 / 60. RY*( 1) C 4 1.10 1.78 0.040 13. BD ( 1) C 5 - H 10 / 80. RY*( 1) C 6 1.10 1.79 0.040 13. BD ( 1) C 5 - H 10 /122. BD*( 1) C 3 - C 4 3.73 1.11 0.058 13. BD ( 1) C 5 - H 10 /125. BD*( 1) C 4 - C 5 0.54 1.07 0.021 13. BD ( 1) C 5 - H 10 /127. BD*( 1) C 5 - C 6 0.51 1.07 0.021 13. BD ( 1) C 5 - H 10 /129. BD*( 1) C 6 - C 7 3.67 1.12 0.057 14. BD ( 1) C 6 - C 7 / 40. RY*( 1) C 2 2.06 1.95 0.057 14. BD ( 1) C 6 - C 7 / 70. RY*( 1) C 5 0.81 2.00 0.036 14. BD ( 1) C 6 - C 7 / 71. RY*( 2) C 5 1.36 1.45 0.040 14. BD ( 1) C 6 - C 7 /116. BD*( 1) C 1 - C 2 3.02 1.25 0.055 14. BD ( 1) C 6 - C 7 /121. BD*( 1) C 2 - C 7 2.04 1.22 0.045 14. BD ( 1) C 6 - C 7 /127. BD*( 1) C 5 - C 6 1.90 1.27 0.044 14. BD ( 1) C 6 - C 7 /128. BD*( 1) C 5 - H 10 1.71 1.21 0.041 14. BD ( 1) C 6 - C 7 /131. BD*( 1) C 6 - H 9 1.21 1.22 0.034 14. BD ( 1) C 6 - C 7 /132. BD*( 1) C 7 - H 8 1.27 1.20 0.035 15. BD ( 2) C 6 - C 7 / 26. LP*( 1) C 5 59.20 0.15 0.094 15. BD ( 2) C 6 - C 7 / 44. RY*( 5) C 2 0.59 1.44 0.029 15. BD ( 2) C 6 - C 7 / 74. RY*( 5) C 5 1.09 1.03 0.033 15. BD ( 2) C 6 - C 7 /117. BD*( 2) C 1 - C 2 14.22 0.24 0.055 15. BD ( 2) C 6 - C 7 /130. BD*( 2) C 6 - C 7 0.77 0.29 0.014 16. BD ( 1) C 6 - H 9 / 70. RY*( 1) C 5 1.09 1.80 0.040 16. BD ( 1) C 6 - H 9 / 90. RY*( 1) C 7 0.71 1.59 0.030 16. BD ( 1) C 6 - H 9 / 91. RY*( 2) C 7 0.57 1.44 0.026 16. BD ( 1) C 6 - H 9 /121. BD*( 1) C 2 - C 7 4.11 1.02 0.058 16. BD ( 1) C 6 - H 9 /125. BD*( 1) C 4 - C 5 3.55 1.07 0.055 16. BD ( 1) C 6 - H 9 /127. BD*( 1) C 5 - C 6 0.71 1.06 0.024 16. BD ( 1) C 6 - H 9 /129. BD*( 1) C 6 - C 7 1.11 1.11 0.031 17. BD ( 1) C 7 - H 8 / 40. RY*( 1) C 2 0.96 1.77 0.037 17. BD ( 1) C 7 - H 8 / 80. RY*( 1) C 6 1.24 1.80 0.042 17. BD ( 1) C 7 - H 8 /120. BD*( 1) C 2 - C 3 4.34 1.03 0.060 17. BD ( 1) C 7 - H 8 /127. BD*( 1) C 5 - C 6 3.75 1.08 0.057 17. BD ( 1) C 7 - H 8 /129. BD*( 1) C 6 - C 7 1.18 1.13 0.033 18. CR ( 1) C 1 / 40. RY*( 1) C 2 1.49 11.47 0.117 18. CR ( 1) C 1 / 43. RY*( 4) C 2 0.78 11.25 0.084 18. CR ( 1) C 1 /115. RY*( 1) H 14 0.55 10.81 0.069 18. CR ( 1) C 1 /116. BD*( 1) C 1 - C 2 1.51 10.77 0.114 18. CR ( 1) C 1 /118. BD*( 1) C 1 - F 13 2.77 10.52 0.153 18. CR ( 1) C 1 /120. BD*( 1) C 2 - C 3 0.77 10.74 0.081 18. CR ( 1) C 1 /121. BD*( 1) C 2 - C 7 1.03 10.74 0.094 19. CR ( 1) C 2 / 31. RY*( 2) C 1 0.95 11.43 0.093 19. CR ( 1) C 2 / 34. RY*( 5) C 1 0.57 12.03 0.074 19. CR ( 1) C 2 / 51. RY*( 2) C 3 1.47 10.87 0.113 19. CR ( 1) C 2 / 91. RY*( 2) C 7 1.42 11.02 0.112 19. CR ( 1) C 2 /119. BD*( 1) C 1 - H 14 0.57 10.52 0.070 20. CR ( 1) C 3 / 40. RY*( 1) C 2 1.20 11.32 0.104 20. CR ( 1) C 3 / 61. RY*( 2) C 4 1.88 10.80 0.127 20. CR ( 1) C 3 /104. RY*( 1) H 12 0.55 10.66 0.068 20. CR ( 1) C 3 /116. BD*( 1) C 1 - C 2 0.69 10.62 0.077 20. CR ( 1) C 3 /121. BD*( 1) C 2 - C 7 0.84 10.59 0.085 20. CR ( 1) C 3 /125. BD*( 1) C 4 - C 5 0.67 10.64 0.076 20. CR ( 1) C 3 /126. BD*( 1) C 4 - H 11 0.60 10.59 0.071 21. CR ( 1) C 4 / 50. RY*( 1) C 3 0.50 11.31 0.068 21. CR ( 1) C 4 / 51. RY*( 2) C 3 1.10 10.84 0.098 21. CR ( 1) C 4 / 54. RY*( 5) C 3 0.69 11.21 0.078 21. CR ( 1) C 4 / 71. RY*( 2) C 5 1.58 10.79 0.116 21. CR ( 1) C 4 /103. RY*( 1) H 11 0.54 10.65 0.068 21. CR ( 1) C 4 /120. BD*( 1) C 2 - C 3 0.75 10.56 0.080 21. CR ( 1) C 4 /124. BD*( 1) C 3 - H 12 0.68 10.54 0.076 21. CR ( 1) C 4 /127. BD*( 1) C 5 - C 6 0.69 10.61 0.077 22. CR ( 1) C 5 / 61. RY*( 2) C 4 1.48 10.80 0.113 22. CR ( 1) C 5 / 81. RY*( 2) C 6 1.52 10.80 0.114 22. CR ( 1) C 5 /102. RY*( 1) H 10 0.55 10.67 0.068 22. CR ( 1) C 5 /122. BD*( 1) C 3 - C 4 0.65 10.67 0.075 22. CR ( 1) C 5 /126. BD*( 1) C 4 - H 11 0.54 10.59 0.068 22. CR ( 1) C 5 /129. BD*( 1) C 6 - C 7 0.65 10.68 0.074 22. CR ( 1) C 5 /131. BD*( 1) C 6 - H 9 0.53 10.59 0.067 23. CR ( 1) C 6 / 71. RY*( 2) C 5 1.57 10.79 0.116 23. CR ( 1) C 6 / 90. RY*( 1) C 7 1.18 11.13 0.102 23. CR ( 1) C 6 / 93. RY*( 4) C 7 0.68 11.23 0.078 23. CR ( 1) C 6 /101. RY*( 1) H 9 0.54 10.65 0.068 23. CR ( 1) C 6 /121. BD*( 1) C 2 - C 7 0.75 10.56 0.080 23. CR ( 1) C 6 /125. BD*( 1) C 4 - C 5 0.68 10.61 0.076 23. CR ( 1) C 6 /132. BD*( 1) C 7 - H 8 0.66 10.55 0.075 24. CR ( 1) C 7 / 41. RY*( 2) C 2 1.70 11.28 0.124 24. CR ( 1) C 7 / 81. RY*( 2) C 6 1.83 10.80 0.126 24. CR ( 1) C 7 /100. RY*( 1) H 8 0.58 10.66 0.070 24. CR ( 1) C 7 /116. BD*( 1) C 1 - C 2 0.79 10.61 0.082 24. CR ( 1) C 7 /120. BD*( 1) C 2 - C 3 0.83 10.58 0.084 24. CR ( 1) C 7 /127. BD*( 1) C 5 - C 6 0.69 10.63 0.077 24. CR ( 1) C 7 /131. BD*( 1) C 6 - H 9 0.60 10.58 0.071 25. CR ( 1) F 13 / 30. RY*( 1) C 1 2.52 25.24 0.225 26. LP*( 1) C 5 / 63. RY*( 4) C 4 1.61 1.52 0.071 26. LP*( 1) C 5 / 74. RY*( 5) C 5 2.97 0.89 0.073 26. LP*( 1) C 5 / 82. RY*( 3) C 6 1.08 1.90 0.065 26. LP*( 1) C 5 /123. BD*( 2) C 3 - C 4 41.08 0.14 0.098 26. LP*( 1) C 5 /130. BD*( 2) C 6 - C 7 39.06 0.15 0.097 27. LP ( 1) F 13 / 30. RY*( 1) C 1 6.92 1.80 0.100 27. LP ( 1) F 13 / 33. RY*( 4) C 1 0.59 2.64 0.035 27. LP ( 1) F 13 /116. BD*( 1) C 1 - C 2 0.91 1.59 0.034 28. LP ( 2) F 13 / 31. RY*( 2) C 1 1.50 1.79 0.047 28. LP ( 2) F 13 / 34. RY*( 5) C 1 0.58 2.40 0.033 28. LP ( 2) F 13 /116. BD*( 1) C 1 - C 2 7.48 0.99 0.077 28. LP ( 2) F 13 /119. BD*( 1) C 1 - H 14 7.59 0.88 0.073 29. LP ( 3) F 13 / 32. RY*( 3) C 1 2.65 2.31 0.073 29. LP ( 3) F 13 / 35. RY*( 6) C 1 0.99 1.08 0.031 29. LP ( 3) F 13 /117. BD*( 2) C 1 - C 2 35.44 0.43 0.110 117. BD*( 2) C 1 - C 2 / 35. RY*( 6) C 1 0.73 0.65 0.066 117. BD*( 2) C 1 - C 2 / 46. RY*( 7) C 2 0.64 1.40 0.091 117. BD*( 2) C 1 - C 2 /123. BD*( 2) C 3 - C 4 15.82 0.05 0.060 117. BD*( 2) C 1 - C 2 /130. BD*( 2) C 6 - C 7 15.09 0.05 0.062 123. BD*( 2) C 3 - C 4 / 53. RY*( 4) C 3 1.20 1.13 0.108 123. BD*( 2) C 3 - C 4 / 62. RY*( 3) C 4 0.94 1.20 0.098 130. BD*( 2) C 6 - C 7 / 84. RY*( 5) C 6 1.31 0.85 0.103 130. BD*( 2) C 6 - C 7 / 94. RY*( 5) C 7 0.89 1.40 0.109 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H6F) 1. BD ( 1) C 1 - C 2 1.98827 -0.96618 121(g),120(g),90(v),122(v) 50(v),129(v),119(g) 2. BD ( 2) C 1 - C 2 1.57897 -0.48334 123(v),130(v),117(g),92(v) 52(v),44(g),106(v) 3. BD ( 1) C 1 - F 13 1.99658 -1.30103 120(v),41(v),30(g) 4. BD ( 1) C 1 - H 14 1.98759 -0.78698 121(v),40(v),118(g),105(v) 116(g),41(v) 5. BD ( 1) C 2 - C 3 1.97265 -0.88690 118(v),121(g),126(v),116(g) 122(g),132(v),61(v),60(v) 90(v),33(v),124(g) 6. BD ( 1) C 2 - C 7 1.97504 -0.88618 120(g),131(v),116(g),119(v) 129(g),81(v),124(v),30(v) 80(v),132(g),50(v) 7. BD ( 1) C 3 - C 4 1.98265 -0.90597 116(v),41(v),120(g),125(g) 128(v),71(v),124(g),126(g) 70(v) 8. BD ( 2) C 3 - C 4 1.63874 -0.44743 26(v),117(v),74(v),123(g) 44(v),63(g) 9. BD ( 1) C 3 - H 12 1.98145 -0.72577 121(v),125(v),60(v),122(g) 40(v) 10. BD ( 1) C 4 - C 5 1.98345 -0.88662 124(v),122(g),131(v),51(v) 81(v),127(g),126(g),128(g) 80(v) 11. BD ( 1) C 4 - H 11 1.98046 -0.70375 120(v),127(v),70(v),122(g) 50(v),125(g) 12. BD ( 1) C 5 - C 6 1.98358 -0.88456 132(v),91(v),129(g),126(v) 61(v),125(g),131(g),128(g) 60(v) 13. BD ( 1) C 5 - H 10 1.98274 -0.71036 122(v),129(v),80(v),60(v) 125(g),127(g) 14. BD ( 1) C 6 - C 7 1.98284 -0.90520 116(v),40(v),121(g),127(g) 128(v),71(v),132(g),131(g) 70(v) 15. BD ( 2) C 6 - C 7 1.64603 -0.44614 26(v),117(v),74(v),130(g) 44(v) 16. BD ( 1) C 6 - H 9 1.98051 -0.70274 121(v),125(v),129(g),70(v) 90(v),127(g),91(v) 17. BD ( 1) C 7 - H 8 1.98145 -0.72022 120(v),127(v),80(v),129(g) 40(v) 18. CR ( 1) C 1 1.99882 -10.42386 118(g),116(g),40(v),121(v) 43(v),120(v),115(v) 19. CR ( 1) C 2 1.99902 -10.27664 51(v),91(v),31(v),119(v) 34(v) 20. CR ( 1) C 3 1.99908 -10.27176 61(v),40(v),121(v),116(v) 125(v),126(v),104(v) 21. CR ( 1) C 4 1.99911 -10.24687 71(v),51(v),120(v),127(v) 54(v),124(v),103(v),50(v) 22. CR ( 1) C 5 1.99915 -10.27121 81(v),61(v),122(v),129(v) 102(v),126(v),131(v) 23. CR ( 1) C 6 1.99911 -10.24713 71(v),90(v),121(v),125(v) 93(v),132(v),101(v) 24. CR ( 1) C 7 1.99908 -10.26697 81(v),41(v),120(v),116(v) 127(v),131(v),100(v) 25. CR ( 1) F 13 1.99993 -24.69523 30(v) 26. LP*( 1) C 5 0.78632 -0.29811 123(v),130(v),74(g),63(v) 82(v) 27. LP ( 1) F 13 1.99064 -1.24703 30(v),116(v),33(v) 28. LP ( 2) F 13 1.96474 -0.64222 119(v),116(v),31(v),34(v) 29. LP ( 3) F 13 1.81651 -0.63713 117(v),32(v),35(v) 30. RY*( 1) C 1 0.00808 0.54904 31. RY*( 2) C 1 0.00342 1.14902 32. RY*( 3) C 1 0.00294 1.67095 33. RY*( 4) C 1 0.00236 1.39005 34. RY*( 5) C 1 0.00032 1.75783 35. RY*( 6) C 1 0.00022 0.44484 36. RY*( 7) C 1 0.00010 3.07580 37. RY*( 8) C 1 0.00001 1.51470 38. RY*( 9) C 1 0.00001 1.74484 39. RY*( 10) C 1 0.00001 2.09029 40. RY*( 1) C 2 0.00643 1.04859 41. RY*( 2) C 2 0.00397 1.01730 42. RY*( 3) C 2 0.00070 1.68592 43. RY*( 4) C 2 0.00051 0.82275 44. RY*( 5) C 2 0.00043 0.99228 45. RY*( 6) C 2 0.00022 2.53381 46. RY*( 7) C 2 0.00013 1.19005 47. RY*( 8) C 2 0.00012 2.36284 48. RY*( 9) C 2 0.00005 2.87392 49. RY*( 10) C 2 0.00001 2.63986 50. RY*( 1) C 3 0.00461 1.06423 51. RY*( 2) C 3 0.00256 0.58915 52. RY*( 3) C 3 0.00078 1.25186 53. RY*( 4) C 3 0.00030 0.97193 54. RY*( 5) C 3 0.00026 0.96740 55. RY*( 6) C 3 0.00008 2.15107 56. RY*( 7) C 3 0.00004 2.71809 57. RY*( 8) C 3 0.00002 2.28202 58. RY*( 9) C 3 0.00000 1.51216 59. RY*( 10) C 3 0.00001 2.98714 60. RY*( 1) C 4 0.00512 1.07459 61. RY*( 2) C 4 0.00305 0.52591 62. RY*( 3) C 4 0.00032 1.04070 63. RY*( 4) C 4 0.00029 1.22467 64. RY*( 5) C 4 0.00025 1.01773 65. RY*( 6) C 4 0.00009 2.14359 66. RY*( 7) C 4 0.00005 3.13558 67. RY*( 8) C 4 0.00001 2.89982 68. RY*( 9) C 4 0.00001 1.92033 69. RY*( 10) C 4 0.00000 1.51924 70. RY*( 1) C 5 0.00494 1.09291 71. RY*( 2) C 5 0.00252 0.54722 72. RY*( 3) C 5 0.00055 1.72902 73. RY*( 4) C 5 0.00018 0.90903 74. RY*( 5) C 5 0.00015 0.58761 75. RY*( 6) C 5 0.00012 2.12600 76. RY*( 7) C 5 0.00005 3.21266 77. RY*( 8) C 5 0.00000 1.42319 78. RY*( 9) C 5 0.00001 2.36118 79. RY*( 10) C 5 0.00001 2.39957 80. RY*( 1) C 6 0.00506 1.07854 81. RY*( 2) C 6 0.00298 0.52957 82. RY*( 3) C 6 0.00033 1.60501 83. RY*( 4) C 6 0.00026 0.97584 84. RY*( 5) C 6 0.00023 0.69258 85. RY*( 6) C 6 0.00010 2.13462 86. RY*( 7) C 6 0.00005 3.24974 87. RY*( 8) C 6 0.00000 1.48856 88. RY*( 9) C 6 0.00001 2.35713 89. RY*( 10) C 6 0.00001 2.39571 90. RY*( 1) C 7 0.00588 0.88511 91. RY*( 2) C 7 0.00334 0.74081 92. RY*( 3) C 7 0.00096 0.97465 93. RY*( 4) C 7 0.00026 0.98514 94. RY*( 5) C 7 0.00021 1.24893 95. RY*( 6) C 7 0.00008 2.18128 96. RY*( 7) C 7 0.00004 3.12191 97. RY*( 8) C 7 0.00004 2.07494 98. RY*( 9) C 7 0.00000 1.52764 99. RY*( 10) C 7 0.00001 2.80008 100. RY*( 1) H 8 0.00139 0.39363 101. RY*( 1) H 9 0.00062 0.40092 102. RY*( 1) H 10 0.00065 0.39839 103. RY*( 1) H 11 0.00062 0.39972 104. RY*( 1) H 12 0.00085 0.39102 105. RY*( 1) F 13 0.00132 1.24738 106. RY*( 2) F 13 0.00058 1.09962 107. RY*( 3) F 13 0.00013 2.06396 108. RY*( 4) F 13 0.00001 3.44096 109. RY*( 5) F 13 0.00002 1.49973 110. RY*( 6) F 13 0.00001 2.19762 111. RY*( 7) F 13 0.00000 1.75982 112. RY*( 8) F 13 0.00000 1.60282 113. RY*( 9) F 13 0.00001 2.00182 114. RY*( 10) F 13 0.00001 1.92307 115. RY*( 1) H 14 0.00106 0.38627 116. BD*( 1) C 1 - C 2 0.02691 0.34366 117. BD*( 2) C 1 - C 2 0.17291 -0.20714 123(v),130(v),35(g),46(g) 118. BD*( 1) C 1 - F 13 0.01337 0.09791 119. BD*( 1) C 1 - H 14 0.02052 0.23970 120. BD*( 1) C 2 - C 3 0.02279 0.31297 121. BD*( 1) C 2 - C 7 0.02518 0.31422 122. BD*( 1) C 3 - C 4 0.01287 0.40089 123. BD*( 2) C 3 - C 4 0.18362 -0.15660 130(r),117(v),26(v),53(g) 62(g) 124. BD*( 1) C 3 - H 12 0.01078 0.28864 125. BD*( 1) C 4 - C 5 0.01452 0.36432 126. BD*( 1) C 4 - H 11 0.01122 0.31445 127. BD*( 1) C 5 - C 6 0.01472 0.36020 128. BD*( 1) C 5 - H 10 0.00970 0.30962 129. BD*( 1) C 6 - C 7 0.01281 0.40620 130. BD*( 2) C 6 - C 7 0.16777 -0.15298 123(r),117(v),26(v),84(g) 94(g) 131. BD*( 1) C 6 - H 9 0.01123 0.31554 132. BD*( 1) C 7 - H 8 0.01102 0.29914 ------------------------------- Total Lewis 54.38819 ( 97.1218%) Valence non-Lewis 1.52827 ( 2.7290%) Rydberg non-Lewis 0.08354 ( 0.1492%) ------------------------------- 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,1,1.380414544\C,2,1.433533185,1,1 17.8971878\C,3,1.379430824,2,119.2971226,1,180.,0\C,4,1.407300381,3,11 9.3864556,2,0.,0\C,5,1.410544267,4,122.0163738,3,0.,0\C,6,1.377414005, 5,119.6820361,4,0.,0\H,7,1.085014516,6,121.2887318,5,180.,0\H,6,1.0847 72822,5,119.881008,4,180.,0\H,5,1.086710003,4,119.0128092,3,180.,0\H,4 ,1.084642641,3,120.5479749,2,180.,0\H,3,1.086394873,2,119.8238663,7,18 0.,0\F,1,1.294210582,2,121.8019022,3,180.,0\H,1,1.089387922,2,124.6275 065,3,0.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-369.8995091\RMSD=8 .812e-09\Dipole=0.5465041,0.,0.0685883\Quadrupole=0.8795764,-9.3752733 ,8.4956968,0.,-1.3300315,0.\PG=CS [SG(C7H6F1)]\\@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. 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 20:04:16 2019.