Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/335216/Gau-3604.inp" -scrdir="/scratch/webmo-13362/335216/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3605. 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; --------- Tropylium --------- 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 1 D9 0 H 2 B12 1 A11 7 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.39866 B2 1.39912 B3 1.39884 B4 1.39892 B5 1.39894 B6 1.39871 B7 1.08746 B8 1.08739 B9 1.08743 B10 1.08741 B11 1.08745 B12 1.08738 B13 1.08742 A1 128.53031 A2 128.60006 A3 128.57933 A4 128.55963 A5 128.55066 A6 115.71388 A7 115.69844 A8 115.69824 A9 115.69156 A10 115.66882 A11 115.75651 A12 115.75266 D1 0. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.398660 3 6 0 1.094500 0.000000 2.270210 4 6 0 2.458198 0.000000 1.958642 5 6 0 3.065065 0.000000 0.698212 6 6 0 2.457727 0.000000 -0.562017 7 6 0 1.093886 0.000000 -0.872375 8 1 0 0.851224 0.000000 -1.932412 9 1 0 3.135696 0.000000 -1.412180 10 1 0 4.152496 0.000000 0.698430 11 1 0 3.136034 0.000000 2.808933 12 1 0 0.852439 0.000000 3.330377 13 1 0 -0.979351 0.000000 1.871180 14 1 0 -0.979414 0.000000 -0.472469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398660 0.000000 3 C 2.520275 1.399118 0.000000 4 C 3.143091 2.521174 1.398838 0.000000 5 C 3.143585 3.144082 2.520775 1.398918 0.000000 6 C 2.521167 3.143990 3.143231 2.520660 1.398942 7 C 1.399151 2.520751 3.142585 3.142611 2.520375 8 H 2.111587 3.438113 4.209657 4.209830 3.438208 9 H 3.439018 4.211106 4.210283 3.438233 2.111574 10 H 4.210822 4.211121 3.438289 2.111582 1.087431 11 H 4.210085 3.438544 2.111418 1.087408 2.111914 12 H 3.437741 2.111441 1.087450 2.111900 3.438606 13 H 2.111976 1.087384 2.111891 3.438662 4.211075 14 H 1.087419 2.111960 3.438519 4.210402 4.210500 6 7 8 9 10 6 C 0.000000 7 C 1.398707 0.000000 8 H 2.111594 1.087457 0.000000 9 H 1.087391 2.111960 2.342958 0.000000 10 H 2.112101 3.438389 4.221341 2.342767 0.000000 11 H 3.438519 4.209798 5.263146 4.221114 2.342524 12 H 4.210426 4.209682 5.262789 5.263565 4.221081 13 H 4.211170 3.438808 4.221174 5.264415 5.264142 14 H 3.438307 2.111516 2.341510 4.221041 5.263792 11 12 13 14 11 H 0.000000 12 H 2.342373 0.000000 13 H 4.220874 2.341946 0.000000 14 H 5.263508 4.221058 2.343649 0.000000 Stoichiometry C7H7(1+) Framework group CS[SG(C7H7)] 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 1.260682 1.004731 0.000000 2 6 0 1.572138 -0.358810 0.000000 3 6 0 0.699198 -1.452202 0.000000 4 6 0 -0.699640 -1.452128 0.000000 5 6 0 -1.571944 -0.358484 0.000000 6 6 0 -1.260485 1.005346 0.000000 7 6 0 0.000000 1.611613 0.000000 8 1 0 0.000518 2.699070 0.000000 9 1 0 -2.110747 1.683191 0.000000 10 1 0 -2.632022 -0.600847 0.000000 11 1 0 -1.171112 -2.432011 0.000000 12 1 0 1.171261 -2.431847 0.000000 13 1 0 2.632120 -0.601382 0.000000 14 1 0 2.110294 1.683435 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7488209 3.7463939 1.8738035 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 258.7886229656 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= 119 RedAO= T EigKep= 2.01D-03 NBF= 91 28 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 91 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: 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") 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') 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) = -270.678567717 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0102 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.42052 -10.42032 -10.42032 -10.41988 -10.41985 Alpha occ. eigenvalues -- -10.41950 -10.41950 -1.05849 -0.98841 -0.98835 Alpha occ. eigenvalues -- -0.86772 -0.86770 -0.73366 -0.73365 -0.72722 Alpha occ. eigenvalues -- -0.65302 -0.65292 -0.59688 -0.59684 -0.57341 Alpha occ. eigenvalues -- -0.55276 -0.55271 -0.49125 -0.49121 Alpha virt. eigenvalues -- -0.28178 -0.28170 -0.10494 -0.08384 -0.08383 Alpha virt. eigenvalues -- -0.05366 -0.05366 0.01231 0.01235 0.02844 Alpha virt. eigenvalues -- 0.02846 0.05819 0.05846 0.17867 0.17870 Alpha virt. eigenvalues -- 0.18788 0.18794 0.24895 0.30296 0.36193 Alpha virt. eigenvalues -- 0.36196 0.38788 0.38793 0.40614 0.40632 Alpha virt. eigenvalues -- 0.42016 0.43132 0.43141 0.43409 0.45515 Alpha virt. eigenvalues -- 0.45518 0.53388 0.53389 0.65718 0.65719 Alpha virt. eigenvalues -- 0.66920 0.66921 0.69387 0.69395 0.70131 Alpha virt. eigenvalues -- 0.77525 0.77533 0.82037 0.83668 0.83684 Alpha virt. eigenvalues -- 0.84202 0.84205 1.00176 1.00179 1.08761 Alpha virt. eigenvalues -- 1.08762 1.19285 1.19544 1.19561 1.27068 Alpha virt. eigenvalues -- 1.27082 1.33925 1.33929 1.46726 1.46743 Alpha virt. eigenvalues -- 1.54534 1.55674 1.55674 1.67740 1.72790 Alpha virt. eigenvalues -- 1.72790 1.83882 1.83926 1.86799 1.86833 Alpha virt. eigenvalues -- 1.89344 1.89368 1.98997 1.99000 2.18257 Alpha virt. eigenvalues -- 2.18283 2.21477 2.21536 2.35750 2.35754 Alpha virt. eigenvalues -- 2.40329 2.40333 2.50861 2.54384 2.54391 Alpha virt. eigenvalues -- 2.82464 3.03778 3.03792 3.81814 3.89620 Alpha virt. eigenvalues -- 3.89625 4.03661 4.03675 4.39698 4.39700 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.42052 -10.42032 -10.42032 -10.41988 -10.41985 1 1 C 1S 0.37485 -0.42451 0.31611 0.36904 0.38430 2 2S 0.01829 -0.02093 0.01558 0.01849 0.01927 3 2PX 0.00008 0.00016 0.00012 -0.00031 -0.00003 4 2PY 0.00007 -0.00009 -0.00023 0.00007 -0.00031 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00238 0.00390 -0.00281 -0.00583 -0.00626 7 3PX -0.00033 -0.00050 -0.00068 0.00140 0.00024 8 3PY -0.00026 0.00056 0.00082 -0.00025 0.00140 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00372 0.00409 -0.00310 -0.00335 -0.00359 11 4YY -0.00372 0.00414 -0.00303 -0.00343 -0.00344 12 4ZZ -0.00379 0.00418 -0.00311 -0.00353 -0.00367 13 4XY 0.00001 0.00000 0.00002 -0.00011 -0.00009 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.37465 -0.50213 -0.14522 0.31149 -0.43795 17 2S 0.01827 -0.02475 -0.00716 0.01560 -0.02196 18 2PX 0.00010 0.00010 -0.00004 -0.00023 0.00020 19 2PY -0.00002 0.00006 -0.00030 -0.00023 -0.00023 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00233 0.00452 0.00123 -0.00492 0.00709 22 3PX -0.00044 -0.00008 0.00032 0.00104 -0.00099 23 3PY 0.00008 -0.00033 0.00124 0.00098 0.00102 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00371 0.00485 0.00143 -0.00289 0.00412 26 4YY -0.00373 0.00489 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0.00000 108 9 H 1S 0.00000 -0.00025 -0.00082 0.00000 0.00000 109 2S 0.00019 -0.00268 -0.00889 -0.00002 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00010 0.00026 0.00015 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00010 0.00026 0.00015 0.00000 118 14 H 1S 0.00000 -0.00025 -0.00082 0.00000 0.00000 119 2S 0.00019 -0.00268 -0.00890 -0.00002 0.00000 96 97 98 99 100 96 3S 0.25577 97 3PX 0.00000 0.03778 98 3PY 0.00000 0.00000 0.07106 99 3PZ 0.00000 0.00000 0.00000 0.10818 100 4XX -0.00387 0.00000 0.00000 0.00000 0.00146 101 4YY 0.00417 0.00000 0.00000 0.00000 -0.00037 102 4ZZ -0.00725 0.00000 0.00000 0.00000 0.00008 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.04319 0.00000 0.05576 0.00000 -0.00132 107 2S 0.02563 0.00000 0.03869 0.00000 -0.00285 108 9 H 1S -0.00478 -0.00088 0.00001 0.00000 0.00017 109 2S -0.01298 -0.00603 0.00005 0.00000 0.00072 110 10 H 1S 0.00011 0.00020 0.00008 0.00000 0.00000 111 2S 0.00139 0.00167 0.00101 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00003 -0.00002 -0.00007 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00003 -0.00002 -0.00007 0.00000 0.00000 116 13 H 1S 0.00011 0.00020 0.00008 0.00000 0.00000 117 2S 0.00139 0.00167 0.00101 0.00000 0.00000 118 14 H 1S -0.00479 -0.00087 0.00001 0.00000 0.00017 119 2S -0.01301 -0.00600 0.00005 0.00000 0.00072 101 102 103 104 105 101 4YY 0.00196 102 4ZZ -0.00002 0.00090 103 4XY 0.00000 0.00000 0.00112 104 4XZ 0.00000 0.00000 0.00000 0.00052 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00024 106 8 H 1S 0.00786 -0.00070 0.00000 0.00000 0.00000 107 2S 0.00543 -0.00055 0.00000 0.00000 0.00000 108 9 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 109 2S -0.00032 0.00007 0.00002 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00001 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00001 0.00000 0.00000 0.00000 0.00000 118 14 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 119 2S -0.00032 0.00007 0.00002 0.00000 0.00000 106 107 108 109 110 106 8 H 1S 0.21395 107 2S 0.08622 0.09429 108 9 H 1S -0.00003 -0.00113 0.21394 109 2S -0.00113 -0.00411 0.08620 0.09427 110 10 H 1S 0.00000 0.00000 -0.00003 -0.00112 0.21394 111 2S 0.00000 -0.00011 -0.00112 -0.00410 0.08621 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 113 2S 0.00000 0.00000 0.00000 -0.00011 -0.00113 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 118 14 H 1S -0.00003 -0.00113 0.00000 0.00000 0.00000 119 2S -0.00113 -0.00412 0.00000 -0.00011 0.00000 111 112 113 114 115 111 2S 0.09427 112 11 H 1S -0.00113 0.21394 113 2S -0.00411 0.08622 0.09429 114 12 H 1S 0.00000 -0.00003 -0.00113 0.21395 115 2S -0.00011 -0.00113 -0.00411 0.08623 0.09432 116 13 H 1S 0.00000 0.00000 0.00000 -0.00003 -0.00113 117 2S 0.00000 0.00000 -0.00011 -0.00113 -0.00411 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 -0.00012 116 117 118 119 116 13 H 1S 0.21393 117 2S 0.08619 0.09425 118 14 H 1S -0.00003 -0.00112 0.21394 119 2S -0.00112 -0.00410 0.08622 0.09429 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.72893 3 2PX 0.77824 4 2PY 0.77519 5 2PZ 0.49630 6 3S 0.51562 7 3PX 0.23365 8 3PY 0.20350 9 3PZ 0.35467 10 4XX 0.00703 11 4YY 0.00489 12 4ZZ -0.02413 13 4XY 0.01542 14 4XZ 0.00279 15 4YZ 0.00338 16 2 C 1S 1.99191 17 2S 0.72893 18 2PX 0.78341 19 2PY 0.77003 20 2PZ 0.49631 21 3S 0.51563 22 3PX 0.27939 23 3PY 0.15777 24 3PZ 0.35470 25 4XX 0.01223 26 4YY 0.00337 27 4ZZ -0.02413 28 4XY 0.01175 29 4XZ 0.00190 30 4YZ 0.00427 31 3 C 1S 1.99191 32 2S 0.72894 33 2PX 0.77210 34 2PY 0.78132 35 2PZ 0.49620 36 3S 0.51573 37 3PX 0.17640 38 3PY 0.26089 39 3PZ 0.35465 40 4XX 0.00373 41 4YY 0.00982 42 4ZZ -0.02413 43 4XY 0.01379 44 4XZ 0.00391 45 4YZ 0.00226 46 4 C 1S 1.99191 47 2S 0.72891 48 2PX 0.77203 49 2PY 0.78137 50 2PZ 0.49640 51 3S 0.51559 52 3PX 0.17648 53 3PY 0.26065 54 3PZ 0.35475 55 4XX 0.00372 56 4YY 0.00985 57 4ZZ -0.02413 58 4XY 0.01377 59 4XZ 0.00390 60 4YZ 0.00226 61 5 C 1S 1.99191 62 2S 0.72894 63 2PX 0.78344 64 2PY 0.77002 65 2PZ 0.49618 66 3S 0.51573 67 3PX 0.27957 68 3PY 0.15771 69 3PZ 0.35462 70 4XX 0.01222 71 4YY 0.00337 72 4ZZ -0.02413 73 4XY 0.01175 74 4XZ 0.00190 75 4YZ 0.00427 76 6 C 1S 1.99191 77 2S 0.72892 78 2PX 0.77842 79 2PY 0.77503 80 2PZ 0.49640 81 3S 0.51553 82 3PX 0.23346 83 3PY 0.20358 84 3PZ 0.35470 85 4XX 0.00707 86 4YY 0.00486 87 4ZZ -0.02413 88 4XY 0.01541 89 4XZ 0.00279 90 4YZ 0.00337 91 7 C 1S 1.99191 92 2S 0.72891 93 2PX 0.76926 94 2PY 0.78415 95 2PZ 0.49628 96 3S 0.51574 97 3PX 0.15100 98 3PY 0.28638 99 3PZ 0.35468 100 4XX 0.00335 101 4YY 0.01316 102 4ZZ -0.02413 103 4XY 0.01083 104 4XZ 0.00440 105 4YZ 0.00176 106 8 H 1S 0.52407 107 2S 0.24561 108 9 H 1S 0.52407 109 2S 0.24557 110 10 H 1S 0.52406 111 2S 0.24558 112 11 H 1S 0.52408 113 2S 0.24560 114 12 H 1S 0.52408 115 2S 0.24563 116 13 H 1S 0.52406 117 2S 0.24554 118 14 H 1S 0.52407 119 2S 0.24560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.857721 0.501312 -0.026234 -0.011192 -0.011152 -0.026267 2 C 0.501312 4.857848 0.501155 -0.026266 -0.011152 -0.011174 3 C -0.026234 0.501155 4.857889 0.501278 -0.026242 -0.011174 4 C -0.011192 -0.026266 0.501278 4.857826 0.501239 -0.026255 5 C -0.011152 -0.011152 -0.026242 0.501239 4.857862 0.501193 6 C -0.026267 -0.011174 -0.011174 -0.026255 0.501193 4.857638 7 C 0.501164 -0.026243 -0.011173 -0.011196 -0.026228 0.501330 8 H -0.036444 0.004974 -0.000126 -0.000125 0.004969 -0.036457 9 H 0.004961 -0.000126 -0.000125 0.004969 -0.036473 0.365249 10 H -0.000125 -0.000125 0.004969 -0.036453 0.365227 -0.036434 11 H -0.000126 0.004968 -0.036460 0.365250 -0.036447 0.004967 12 H 0.004977 -0.036481 0.365225 -0.036434 0.004967 -0.000126 13 H -0.036443 0.365242 -0.036429 0.004967 -0.000126 -0.000125 14 H 0.365236 -0.036464 0.004965 -0.000125 -0.000126 0.004972 7 8 9 10 11 12 1 C 0.501164 -0.036444 0.004961 -0.000125 -0.000126 0.004977 2 C -0.026243 0.004974 -0.000126 -0.000125 0.004968 -0.036481 3 C -0.011173 -0.000126 -0.000125 0.004969 -0.036460 0.365225 4 C -0.011196 -0.000125 0.004969 -0.036453 0.365250 -0.036434 5 C -0.026228 0.004969 -0.036473 0.365227 -0.036447 0.004967 6 C 0.501330 -0.036457 0.365249 -0.036434 0.004967 -0.000126 7 C 4.857984 0.365241 -0.036427 0.004968 -0.000126 -0.000125 8 H 0.365241 0.480682 -0.006391 -0.000120 0.000002 0.000002 9 H -0.036427 -0.006391 0.480618 -0.006384 -0.000120 0.000002 10 H 0.004968 -0.000120 -0.006384 0.480622 -0.006391 -0.000120 11 H -0.000126 0.000002 -0.000120 -0.006391 0.480673 -0.006396 12 H -0.000125 0.000002 0.000002 -0.000120 -0.006396 0.480732 13 H 0.004960 -0.000120 0.000002 0.000002 -0.000120 -0.006395 14 H -0.036443 -0.006408 -0.000120 0.000002 0.000002 -0.000120 13 14 1 C -0.036443 0.365236 2 C 0.365242 -0.036464 3 C -0.036429 0.004965 4 C 0.004967 -0.000125 5 C -0.000126 -0.000126 6 C -0.000125 0.004972 7 C 0.004960 -0.036443 8 H -0.000120 -0.006408 9 H 0.000002 -0.000120 10 H 0.000002 0.000002 11 H -0.000120 0.000002 12 H -0.006395 -0.000120 13 H 0.480565 -0.006374 14 H -0.006374 0.480670 Mulliken charges: 1 1 C -0.087388 2 C -0.087468 3 C -0.087516 4 C -0.087483 5 C -0.087512 6 C -0.087336 7 C -0.087686 8 H 0.230320 9 H 0.230364 10 H 0.230361 11 H 0.230325 12 H 0.230292 13 H 0.230393 14 H 0.230332 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.142945 2 C 0.142925 3 C 0.142776 4 C 0.142842 5 C 0.142850 6 C 0.143028 7 C 0.142634 Electronic spatial extent (au): = 636.2161 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6049 YY= -22.6150 ZZ= -41.2330 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2127 YY= 6.2026 ZZ= -12.4154 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= 0.0034 ZZZ= 0.0000 XYY= 0.0064 XXY= -0.0054 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.6913 YYYY= -308.5900 ZZZZ= -40.8157 XXXY= -0.0169 XXXZ= 0.0000 YYYX= 0.0251 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.8674 XXZZ= -77.8778 YYZZ= -77.8432 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0029 N-N= 2.587886229656D+02 E-N=-1.133335730769D+03 KE= 2.679451918131D+02 Symmetry A' KE= 2.615985989282D+02 Symmetry A" KE= 6.346592884891D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.420518 15.870142 2 O -10.420325 15.874166 3 O -10.420321 15.874168 4 O -10.419877 15.882420 5 O -10.419852 15.882427 6 O -10.419503 15.890590 7 O -10.419501 15.890585 8 O -1.058486 1.509217 9 O -0.988405 1.609909 10 O -0.988351 1.609880 11 O -0.867724 1.560786 12 O -0.867702 1.560382 13 O -0.733664 1.471604 14 O -0.733650 1.471699 15 O -0.727220 0.945981 16 O -0.653021 1.147809 17 O -0.652924 1.148008 18 O -0.596882 1.412809 19 O -0.596842 1.412848 20 O -0.573405 0.962324 21 O -0.552757 1.386957 22 O -0.552707 1.386913 23 O -0.491250 1.105446 24 O -0.491211 1.105527 25 V -0.281782 1.323889 26 V -0.281699 1.323771 27 V -0.104937 0.899319 28 V -0.083842 1.658262 29 V -0.083827 1.658280 30 V -0.053662 0.969950 31 V -0.053660 0.969950 32 V 0.012314 1.202766 33 V 0.012346 1.203707 34 V 0.028441 1.424072 35 V 0.028464 1.424132 36 V 0.058195 1.714119 37 V 0.058460 1.714488 38 V 0.178671 1.734360 39 V 0.178698 1.733896 40 V 0.187880 1.646600 41 V 0.187942 1.646819 42 V 0.248946 1.558510 43 V 0.302956 1.945379 44 V 0.361930 2.566610 45 V 0.361962 2.566503 46 V 0.387883 2.011502 47 V 0.387926 2.011519 48 V 0.406135 2.101100 49 V 0.406323 2.101659 50 V 0.420156 1.557490 51 V 0.431317 1.751227 52 V 0.431410 1.751124 53 V 0.434090 2.379205 54 V 0.455152 2.120779 55 V 0.455177 2.121048 56 V 0.533880 2.190697 57 V 0.533892 2.190706 58 V 0.657180 2.784927 59 V 0.657186 2.784825 60 V 0.669198 2.619603 61 V 0.669206 2.619999 62 V 0.693867 2.636097 63 V 0.693953 2.636835 64 V 0.701312 2.452180 65 V 0.775251 2.576656 66 V 0.775333 2.578755 67 V 0.820367 2.757173 68 V 0.836684 2.238109 69 V 0.836842 2.240320 70 V 0.842018 2.084741 71 V 0.842054 2.084986 72 V 1.001760 2.154093 73 V 1.001794 2.154117 74 V 1.087605 2.446320 75 V 1.087617 2.446309 76 V 1.192845 2.540325 77 V 1.195443 2.564784 78 V 1.195608 2.564775 79 V 1.270683 2.646036 80 V 1.270815 2.646128 81 V 1.339248 2.763890 82 V 1.339288 2.764006 83 V 1.467256 2.822886 84 V 1.467432 2.823293 85 V 1.545343 2.939030 86 V 1.556737 3.134828 87 V 1.556741 3.134535 88 V 1.677397 3.257513 89 V 1.727895 3.233751 90 V 1.727905 3.233756 91 V 1.838824 3.246470 92 V 1.839264 3.247028 93 V 1.867985 3.621355 94 V 1.868329 3.621769 95 V 1.893443 3.659225 96 V 1.893682 3.659438 97 V 1.989972 3.394715 98 V 1.989999 3.394751 99 V 2.182568 3.686666 100 V 2.182825 3.686983 101 V 2.214768 3.807492 102 V 2.215356 3.808726 103 V 2.357498 4.472880 104 V 2.357542 4.473033 105 V 2.403286 4.000447 106 V 2.403327 4.000479 107 V 2.508614 4.024811 108 V 2.543844 4.540436 109 V 2.543907 4.540081 110 V 2.824642 4.882459 111 V 3.037781 5.394937 112 V 3.037916 5.395193 113 V 3.818143 10.159255 114 V 3.896201 10.177537 115 V 3.896255 10.177487 116 V 4.036611 10.165856 117 V 4.036754 10.165965 118 V 4.396980 10.071404 119 V 4.397004 10.071398 Total kinetic energy from orbitals= 2.679451918131D+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: Tropylium Storage needed: 43204 in NPA, 57212 in NBO ( 33553340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99913 -10.27602 2 C 1 S Val( 2S) 0.98797 -0.40008 3 C 1 S Ryd( 3S) 0.00080 1.00397 4 C 1 S Ryd( 4S) 0.00004 3.75266 5 C 1 px Val( 2p) 1.16035 -0.25981 6 C 1 px Ryd( 3p) 0.00545 0.76764 7 C 1 py Val( 2p) 1.12318 -0.25220 8 C 1 py Ryd( 3p) 0.00485 0.68768 9 C 1 pz Val( 2p) 0.85632 -0.31100 10 C 1 pz Ryd( 3p) 0.00015 0.42878 11 C 1 dxy Ryd( 3d) 0.00090 2.21434 12 C 1 dxz Ryd( 3d) 0.00033 1.62651 13 C 1 dyz Ryd( 3d) 0.00034 1.66858 14 C 1 dx2y2 Ryd( 3d) 0.00071 2.14702 15 C 1 dz2 Ryd( 3d) 0.00044 2.02633 16 C 2 S Cor( 1S) 1.99913 -10.27600 17 C 2 S Val( 2S) 0.98800 -0.40007 18 C 2 S Ryd( 3S) 0.00080 1.00405 19 C 2 S Ryd( 4S) 0.00004 3.75251 20 C 2 px Val( 2p) 1.21772 -0.27144 21 C 2 px Ryd( 3p) 0.00636 0.89131 22 C 2 py Val( 2p) 1.06579 -0.24058 23 C 2 py Ryd( 3p) 0.00393 0.56366 24 C 2 pz Val( 2p) 0.85636 -0.31101 25 C 2 pz Ryd( 3p) 0.00015 0.42874 26 C 2 dxy Ryd( 3d) 0.00074 2.15758 27 C 2 dxz Ryd( 3d) 0.00032 1.56261 28 C 2 dyz Ryd( 3d) 0.00036 1.73254 29 C 2 dx2y2 Ryd( 3d) 0.00087 2.20370 30 C 2 dz2 Ryd( 3d) 0.00044 2.02648 31 C 3 S Cor( 1S) 1.99913 -10.27606 32 C 3 S Val( 2S) 0.98800 -0.40013 33 C 3 S Ryd( 3S) 0.00080 1.00371 34 C 3 S Ryd( 4S) 0.00004 3.75292 35 C 3 px Val( 2p) 1.08921 -0.24529 36 C 3 px Ryd( 3p) 0.00430 0.61469 37 C 3 py Val( 2p) 1.19428 -0.26672 38 C 3 py Ryd( 3p) 0.00599 0.84078 39 C 3 pz Val( 2p) 0.85618 -0.31101 40 C 3 pz Ryd( 3p) 0.00015 0.42878 41 C 3 dxy Ryd( 3d) 0.00083 2.18901 42 C 3 dxz Ryd( 3d) 0.00035 1.70645 43 C 3 dyz Ryd( 3d) 0.00032 1.58853 44 C 3 dx2y2 Ryd( 3d) 0.00078 2.17227 45 C 3 dz2 Ryd( 3d) 0.00044 2.02614 46 C 4 S Cor( 1S) 1.99913 -10.27599 47 C 4 S Val( 2S) 0.98794 -0.40005 48 C 4 S Ryd( 3S) 0.00080 1.00389 49 C 4 S Ryd( 4S) 0.00004 3.75273 50 C 4 px Val( 2p) 1.08917 -0.24531 51 C 4 px Ryd( 3p) 0.00430 0.61410 52 C 4 py Val( 2p) 1.19442 -0.26670 53 C 4 py Ryd( 3p) 0.00599 0.84124 54 C 4 pz Val( 2p) 0.85652 -0.31100 55 C 4 pz Ryd( 3p) 0.00015 0.42879 56 C 4 dxy Ryd( 3d) 0.00083 2.18897 57 C 4 dxz Ryd( 3d) 0.00035 1.70646 58 C 4 dyz Ryd( 3d) 0.00032 1.58868 59 C 4 dx2y2 Ryd( 3d) 0.00078 2.17250 60 C 4 dz2 Ryd( 3d) 0.00044 2.02638 61 C 5 S Cor( 1S) 1.99913 -10.27605 62 C 5 S Val( 2S) 0.98801 -0.40010 63 C 5 S Ryd( 3S) 0.00080 1.00411 64 C 5 S Ryd( 4S) 0.00004 3.75250 65 C 5 px Val( 2p) 1.21772 -0.27146 66 C 5 px Ryd( 3p) 0.00637 0.89129 67 C 5 py Val( 2p) 1.06574 -0.24055 68 C 5 py Ryd( 3p) 0.00393 0.56392 69 C 5 pz Val( 2p) 0.85612 -0.31101 70 C 5 pz Ryd( 3p) 0.00015 0.42875 71 C 5 dxy Ryd( 3d) 0.00074 2.15748 72 C 5 dxz Ryd( 3d) 0.00032 1.56253 73 C 5 dyz Ryd( 3d) 0.00036 1.73252 74 C 5 dx2y2 Ryd( 3d) 0.00087 2.20377 75 C 5 dz2 Ryd( 3d) 0.00044 2.02631 76 C 6 S Cor( 1S) 1.99913 -10.27597 77 C 6 S Val( 2S) 0.98793 -0.40002 78 C 6 S Ryd( 3S) 0.00080 1.00420 79 C 6 S Ryd( 4S) 0.00004 3.75240 80 C 6 px Val( 2p) 1.16060 -0.25981 81 C 6 px Ryd( 3p) 0.00545 0.76829 82 C 6 py Val( 2p) 1.12298 -0.25220 83 C 6 py Ryd( 3p) 0.00485 0.68691 84 C 6 pz Val( 2p) 0.85647 -0.31100 85 C 6 pz Ryd( 3p) 0.00015 0.42877 86 C 6 dxy Ryd( 3d) 0.00090 2.21424 87 C 6 dxz Ryd( 3d) 0.00033 1.62670 88 C 6 dyz Ryd( 3d) 0.00034 1.66850 89 C 6 dx2y2 Ryd( 3d) 0.00071 2.14724 90 C 6 dz2 Ryd( 3d) 0.00044 2.02650 91 C 7 S Cor( 1S) 1.99913 -10.27604 92 C 7 S Val( 2S) 0.98795 -0.40009 93 C 7 S Ryd( 3S) 0.00080 1.00406 94 C 7 S Ryd( 4S) 0.00004 3.75261 95 C 7 px Val( 2p) 1.05744 -0.23883 96 C 7 px Ryd( 3p) 0.00379 0.54611 97 C 7 py Val( 2p) 1.22611 -0.27318 98 C 7 py Ryd( 3p) 0.00650 0.90940 99 C 7 pz Val( 2p) 0.85630 -0.31101 100 C 7 pz Ryd( 3p) 0.00015 0.42880 101 C 7 dxy Ryd( 3d) 0.00070 2.14320 102 C 7 dxz Ryd( 3d) 0.00036 1.74198 103 C 7 dyz Ryd( 3d) 0.00031 1.55306 104 C 7 dx2y2 Ryd( 3d) 0.00091 2.21821 105 C 7 dz2 Ryd( 3d) 0.00044 2.02620 106 H 8 S Val( 1S) 0.71538 -0.07309 107 H 8 S Ryd( 2S) 0.00082 0.41084 108 H 9 S Val( 1S) 0.71534 -0.07302 109 H 9 S Ryd( 2S) 0.00082 0.41069 110 H 10 S Val( 1S) 0.71537 -0.07307 111 H 10 S Ryd( 2S) 0.00082 0.41069 112 H 11 S Val( 1S) 0.71536 -0.07304 113 H 11 S Ryd( 2S) 0.00082 0.41076 114 H 12 S Val( 1S) 0.71541 -0.07309 115 H 12 S Ryd( 2S) 0.00082 0.41081 116 H 13 S Val( 1S) 0.71535 -0.07302 117 H 13 S Ryd( 2S) 0.00081 0.41061 118 H 14 S Val( 1S) 0.71537 -0.07305 119 H 14 S Ryd( 2S) 0.00082 0.41074 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.14095 1.99913 4.12782 0.01401 6.14095 C 2 -0.14100 1.99913 4.12786 0.01401 6.14100 C 3 -0.14080 1.99913 4.12766 0.01401 6.14080 C 4 -0.14119 1.99913 4.12805 0.01401 6.14119 C 5 -0.14072 1.99913 4.12759 0.01401 6.14072 C 6 -0.14112 1.99913 4.12798 0.01401 6.14112 C 7 -0.14093 1.99913 4.12780 0.01401 6.14093 H 8 0.28380 0.00000 0.71538 0.00082 0.71620 H 9 0.28384 0.00000 0.71534 0.00082 0.71616 H 10 0.28381 0.00000 0.71537 0.00082 0.71619 H 11 0.28382 0.00000 0.71536 0.00082 0.71618 H 12 0.28378 0.00000 0.71541 0.00082 0.71622 H 13 0.28384 0.00000 0.71535 0.00081 0.71616 H 14 0.28381 0.00000 0.71537 0.00082 0.71619 ======================================================================= * Total * 1.00000 13.99388 33.90235 0.10377 48.00000 Natural Population -------------------------------------------------------- Core 13.99388 ( 99.9563% of 14) Valence 33.90235 ( 99.7128% of 34) Natural Minimal Basis 47.89623 ( 99.7838% of 48) Natural Rydberg Basis 0.10377 ( 0.2162% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 3.14)3p( 0.01) C 2 [core]2S( 0.99)2p( 3.14)3p( 0.01) C 3 [core]2S( 0.99)2p( 3.14)3p( 0.01) C 4 [core]2S( 0.99)2p( 3.14)3p( 0.01) C 5 [core]2S( 0.99)2p( 3.14)3p( 0.01) C 6 [core]2S( 0.99)2p( 3.14)3p( 0.01) C 7 [core]2S( 0.99)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( 0.72) H 13 1S( 0.72) H 14 1S( 0.72) 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 44.30421 3.69579 7 14 0 3 3 4 0.41 2(2) 1.90 44.30421 3.69579 7 14 0 3 3 4 0.41 3(1) 1.80 44.30421 3.69579 7 14 0 3 3 4 0.41 4(2) 1.80 44.30421 3.69579 7 14 0 3 3 4 0.41 5(1) 1.70 44.30421 3.69579 7 14 0 3 3 4 0.41 6(2) 1.70 44.30421 3.69579 7 14 0 3 3 4 0.41 7(1) 1.60 44.30421 3.69579 7 14 0 3 3 4 0.41 8(2) 1.60 44.30421 3.69579 7 14 0 3 3 4 0.41 9(1) 1.50 44.30421 3.69579 7 14 0 3 3 4 0.41 10(2) 1.50 44.30421 3.69579 7 14 0 3 3 4 0.41 11(1) 1.90 44.30421 3.69579 7 14 0 3 3 4 0.41 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99389 ( 99.956% of 14) Valence Lewis 30.31031 ( 89.148% of 34) ================== ============================ Total Lewis 44.30421 ( 92.300% of 48) ----------------------------------------------------- Valence non-Lewis 3.62202 ( 7.546% of 48) Rydberg non-Lewis 0.07377 ( 0.154% of 48) ================== ============================ Total non-Lewis 3.69579 ( 7.700% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98494) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.55%)p 1.81( 64.40%)d 0.00( 0.04%) 0.0000 0.5962 -0.0107 0.0003 0.1439 0.0281 -0.7889 -0.0096 0.0000 0.0000 -0.0045 0.0000 0.0000 -0.0172 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.54%)p 1.81( 64.41%)d 0.00( 0.04%) 0.0000 0.5961 -0.0107 0.0003 -0.2128 0.0211 0.7733 0.0209 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0142 -0.0109 2. (1.98492) BD ( 1) C 1 - C 7 ( 50.00%) 0.7071* C 1 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) 0.0000 0.5959 -0.0106 0.0003 -0.7375 -0.0031 0.3154 0.0295 0.0000 0.0000 -0.0115 0.0000 0.0000 0.0136 -0.0109 ( 50.00%) 0.7071* C 7 s( 35.54%)p 1.81( 64.42%)d 0.00( 0.04%) 0.0000 0.5960 -0.0106 0.0003 0.7064 0.0250 -0.3798 0.0160 0.0000 0.0000 -0.0158 0.0000 0.0000 0.0082 -0.0109 3. (1.97793) BD ( 1) C 1 - H 14 ( 64.15%) 0.8010* C 1 s( 28.92%)p 2.46( 71.02%)d 0.00( 0.05%) -0.0004 0.5375 0.0173 -0.0006 0.6584 -0.0160 0.5257 -0.0128 0.0000 0.0000 0.0188 0.0000 0.0000 0.0042 -0.0129 ( 35.85%) 0.5987* H 14 s(100.00%) 1.0000 0.0017 4. (1.98492) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.52%)p 1.81( 64.43%)d 0.00( 0.04%) 0.0000 0.5959 -0.0106 0.0003 -0.5277 0.0100 -0.6041 -0.0279 0.0000 0.0000 0.0178 0.0000 0.0000 -0.0005 -0.0109 ( 50.00%) 0.7071* C 3 s( 35.53%)p 1.81( 64.42%)d 0.00( 0.04%) 0.0000 0.5960 -0.0106 0.0003 0.4720 0.0294 0.6485 -0.0035 0.0000 0.0000 0.0162 0.0000 0.0000 -0.0072 -0.0109 5. (1.97794) BD ( 1) C 2 - H 13 ( 64.16%) 0.8010* C 2 s( 28.94%)p 2.45( 71.01%)d 0.00( 0.05%) -0.0004 0.5377 0.0173 -0.0006 0.8212 -0.0199 -0.1878 0.0046 0.0000 0.0000 -0.0084 0.0000 0.0000 0.0173 -0.0129 ( 35.84%) 0.5987* H 13 s(100.00%) 1.0000 0.0017 6. (1.98494) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.56%)p 1.81( 64.40%)d 0.00( 0.04%) 0.0000 0.5962 -0.0107 0.0003 -0.8012 -0.0156 0.0357 -0.0252 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0174 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.54%)p 1.81( 64.42%)d 0.00( 0.04%) 0.0000 0.5960 -0.0106 0.0003 0.8013 0.0156 0.0356 -0.0252 0.0000 0.0000 0.0035 0.0000 0.0000 0.0174 -0.0109 7. (1.97793) BD ( 1) C 3 - H 12 ( 64.15%) 0.8010* C 3 s( 28.92%)p 2.46( 71.03%)d 0.00( 0.05%) 0.0004 -0.5375 -0.0173 0.0006 -0.3655 0.0089 0.7592 -0.0184 0.0000 0.0000 0.0151 0.0000 0.0000 0.0120 0.0129 ( 35.85%) 0.5987* H 12 s(100.00%) -1.0000 -0.0017 8. (1.98493) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.54%)p 1.81( 64.41%)d 0.00( 0.04%) 0.0000 0.5961 -0.0106 0.0003 -0.4718 -0.0294 0.6486 -0.0035 0.0000 0.0000 -0.0162 0.0000 0.0000 -0.0072 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.53%)p 1.81( 64.42%)d 0.00( 0.04%) 0.0000 0.5960 -0.0106 0.0003 0.5275 -0.0100 -0.6043 -0.0279 0.0000 0.0000 -0.0178 0.0000 0.0000 -0.0005 -0.0109 9. (1.97792) BD ( 1) C 4 - H 11 ( 64.15%) 0.8010* C 4 s( 28.92%)p 2.46( 71.02%)d 0.00( 0.05%) 0.0004 -0.5375 -0.0173 0.0006 0.3654 -0.0089 0.7591 -0.0184 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0120 0.0129 ( 35.85%) 0.5987* H 11 s(100.00%) -1.0000 -0.0017 10. (1.98492) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.54%)p 1.81( 64.41%)d 0.00( 0.04%) 0.0000 0.5961 -0.0106 0.0003 0.2129 -0.0212 0.7733 0.0208 0.0000 0.0000 0.0107 0.0000 0.0000 -0.0142 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) 0.0000 0.5959 -0.0106 0.0003 -0.1438 -0.0281 -0.7891 -0.0096 0.0000 0.0000 0.0045 0.0000 0.0000 -0.0172 -0.0109 11. (1.97794) BD ( 1) C 5 - H 10 ( 64.15%) 0.8010* C 5 s( 28.93%)p 2.45( 71.02%)d 0.00( 0.05%) 0.0004 -0.5376 -0.0173 0.0006 0.8213 -0.0199 0.1876 -0.0046 0.0000 0.0000 -0.0084 0.0000 0.0000 -0.0173 0.0129 ( 35.85%) 0.5987* H 10 s(100.00%) -1.0000 -0.0017 12. (1.98493) BD ( 1) C 6 - C 7 ( 50.00%) 0.7071* C 6 s( 35.55%)p 1.81( 64.41%)d 0.00( 0.04%) 0.0000 0.5961 -0.0107 0.0003 0.7374 0.0031 0.3154 0.0295 0.0000 0.0000 0.0115 0.0000 0.0000 0.0136 -0.0109 ( 50.00%) 0.7071* C 7 s( 35.56%)p 1.81( 64.40%)d 0.00( 0.04%) 0.0000 0.5962 -0.0107 0.0003 -0.7065 -0.0250 -0.3794 0.0159 0.0000 0.0000 0.0158 0.0000 0.0000 0.0082 -0.0109 13. (1.97792) BD ( 1) C 6 - H 9 ( 64.16%) 0.8010* C 6 s( 28.93%)p 2.45( 71.01%)d 0.00( 0.05%) 0.0004 -0.5376 -0.0173 0.0006 0.6586 -0.0160 -0.5254 0.0127 0.0000 0.0000 0.0188 0.0000 0.0000 -0.0043 0.0129 ( 35.84%) 0.5987* H 9 s(100.00%) -1.0000 -0.0017 14. (1.97792) BD ( 1) C 7 - H 8 ( 64.15%) 0.8010* C 7 s( 28.91%)p 2.46( 71.03%)d 0.00( 0.05%) -0.0004 0.5374 0.0173 -0.0006 0.0003 0.0000 0.8426 -0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0129 ( 35.85%) 0.5987* H 8 s(100.00%) 1.0000 0.0017 15. (1.99913) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 16. (1.99913) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99913) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99913) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99913) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99913) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 21. (1.99913) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 22. (0.85664) LP*( 1) C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0050 0.0000 -0.0146 -0.0117 0.0000 0.0000 23. (0.85668) LP ( 1) C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0050 0.0000 -0.0182 0.0042 0.0000 0.0000 24. (0.85650) LP*( 1) C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0050 0.0000 -0.0081 0.0168 0.0000 0.0000 25. (0.85684) LP ( 1) C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0050 0.0000 0.0081 0.0168 0.0000 0.0000 26. (0.85644) LP*( 1) C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0050 0.0000 0.0182 0.0041 0.0000 0.0000 27. (0.85679) LP ( 1) C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0050 0.0000 0.0146 -0.0116 0.0000 0.0000 28. (0.85662) LP*( 1) C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0050 0.0000 0.0000 -0.0186 0.0000 0.0000 29. (0.00603) RY*( 1) C 1 s( 0.01%)p99.99( 94.98%)d99.99( 5.01%) 0.0000 0.0072 0.0078 -0.0059 -0.0265 -0.7614 -0.0211 -0.6074 0.0000 0.0000 0.2170 0.0000 0.0000 0.0493 -0.0236 30. (0.00271) RY*( 2) C 1 s( 0.00%)p 1.00( 98.69%)d 0.01( 1.31%) 0.0000 0.0000 0.0002 0.0000 -0.0204 0.6192 0.0254 -0.7762 0.0000 0.0000 -0.0257 0.0000 0.0000 0.1115 0.0000 31. (0.00036) RY*( 3) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 -0.6235 0.7818 0.0000 0.0000 32. (0.00021) RY*( 4) C 1 s( 97.84%)p 0.00( 0.20%)d 0.02( 1.96%) 0.0000 0.0036 0.9801 0.1333 -0.0184 0.0284 -0.0154 0.0254 0.0000 0.0000 0.1281 0.0000 0.0000 0.0474 0.0306 33. (0.00018) RY*( 5) C 1 s( 0.03%)p43.09( 1.36%)d99.99( 98.61%) 0.0000 0.0000 0.0176 0.0023 -0.0167 0.0714 0.0202 -0.0883 0.0000 0.0000 0.2226 0.0000 0.0000 -0.9678 0.0004 34. (0.00014) RY*( 6) C 1 s( 0.00%)p 1.00( 89.12%)d 0.12( 10.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9440 0.0000 -0.2576 -0.2060 0.0000 0.0000 35. (0.00007) RY*( 7) C 1 s( 38.13%)p 0.04( 1.64%)d 1.58( 60.23%) 36. (0.00001) RY*( 8) C 1 s( 63.62%)p 0.02( 1.22%)d 0.55( 35.16%) 37. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 10.91%)d 8.16( 89.09%) 38. (0.00001) RY*(10) C 1 s( 0.36%)p 5.65( 2.06%)d99.99( 97.58%) 39. (0.00602) RY*( 1) C 2 s( 0.02%)p99.99( 94.97%)d99.99( 5.01%) 0.0000 0.0073 0.0081 -0.0059 -0.0331 -0.9494 0.0075 0.2171 0.0000 0.0000 -0.0968 0.0000 0.0000 0.2005 -0.0235 40. (0.00272) RY*( 2) C 2 s( 0.00%)p 1.00( 98.69%)d 0.01( 1.31%) 0.0000 0.0000 0.0002 0.0000 0.0073 -0.2212 0.0318 -0.9679 0.0000 0.0000 -0.1031 0.0000 0.0000 -0.0494 0.0000 41. (0.00036) RY*( 3) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.2226 0.9749 0.0000 0.0000 42. (0.00021) RY*( 4) C 2 s( 97.85%)p 0.00( 0.20%)d 0.02( 1.94%) 0.0000 0.0035 0.9802 0.1330 -0.0232 0.0370 0.0058 -0.0101 0.0000 0.0000 -0.0439 0.0000 0.0000 0.1288 0.0304 43. (0.00018) RY*( 5) C 2 s( 0.03%)p50.87( 1.36%)d99.99( 98.62%) 0.0000 0.0000 0.0162 0.0022 -0.0062 0.0259 -0.0255 0.1105 0.0000 0.0000 -0.8954 0.0000 0.0000 -0.4294 0.0005 44. (0.00014) RY*( 6) C 2 s( 0.00%)p 1.00( 89.13%)d 0.12( 10.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9441 0.0000 -0.3216 0.0726 0.0000 0.0000 45. (0.00007) RY*( 7) C 2 s( 38.14%)p 0.04( 1.64%)d 1.58( 60.22%) 46. (0.00001) RY*( 8) C 2 s( 59.45%)p 0.03( 2.01%)d 0.65( 38.54%) 47. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 10.90%)d 8.17( 89.10%) 48. (0.00001) RY*(10) C 2 s( 4.50%)p 0.28( 1.27%)d20.92( 94.22%) 49. (0.00603) RY*( 1) C 3 s( 0.01%)p99.99( 94.98%)d99.99( 5.00%) 0.0000 0.0072 0.0076 -0.0060 -0.0147 -0.4225 0.0305 0.8776 0.0000 0.0000 -0.1739 0.0000 0.0000 -0.1386 -0.0236 50. (0.00271) RY*( 2) C 3 s( 0.00%)p 1.00( 98.69%)d 0.01( 1.31%) 0.0000 0.0000 0.0008 0.0000 -0.0293 0.8946 -0.0141 0.4307 0.0000 0.0000 -0.0715 0.0000 0.0000 0.0894 0.0000 51. (0.00036) RY*( 3) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9010 0.4339 0.0000 0.0000 52. (0.00021) RY*( 4) C 3 s( 97.85%)p 0.00( 0.20%)d 0.02( 1.95%) 0.0000 0.0036 0.9800 0.1341 -0.0103 0.0156 0.0216 -0.0347 0.0000 0.0000 -0.1079 0.0000 0.0000 -0.0830 0.0313 53. (0.00018) RY*( 5) C 3 s( 0.00%)p 1.00( 1.36%)d72.52( 98.64%) 0.0000 0.0000 0.0027 -0.0001 -0.0236 0.1023 -0.0113 0.0494 0.0000 0.0000 0.6199 0.0000 0.0000 -0.7759 -0.0005 54. (0.00014) RY*( 6) C 3 s( 0.00%)p 1.00( 89.10%)d 0.12( 10.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9439 0.0000 -0.1432 0.2975 0.0000 0.0000 55. (0.00007) RY*( 7) C 3 s( 38.12%)p 0.04( 1.63%)d 1.58( 60.25%) 56. (0.00001) RY*( 8) C 3 s( 63.65%)p 0.02( 1.22%)d 0.55( 35.13%) 57. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 10.93%)d 8.15( 89.07%) 58. (0.00001) RY*(10) C 3 s( 0.36%)p 5.66( 2.06%)d99.99( 97.58%) 59. (0.00603) RY*( 1) C 4 s( 0.02%)p99.99( 94.98%)d99.99( 5.00%) 0.0000 0.0072 0.0080 -0.0059 0.0147 0.4227 0.0305 0.8775 0.0000 0.0000 0.1739 0.0000 0.0000 -0.1387 -0.0236 60. (0.00271) RY*( 2) C 4 s( 0.00%)p 1.00( 98.69%)d 0.01( 1.31%) 0.0000 0.0000 0.0004 0.0000 0.0294 -0.8945 -0.0141 0.4309 0.0000 0.0000 0.0715 0.0000 0.0000 0.0894 0.0001 61. (0.00036) RY*( 3) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9009 -0.4341 0.0000 0.0000 62. (0.00021) RY*( 4) C 4 s( 97.87%)p 0.00( 0.20%)d 0.02( 1.93%) 0.0000 0.0035 0.9803 0.1332 0.0105 -0.0167 0.0215 -0.0345 0.0000 0.0000 0.1033 0.0000 0.0000 -0.0876 0.0304 63. (0.00018) RY*( 5) C 4 s( 0.00%)p 1.00( 1.36%)d72.50( 98.64%) 0.0000 0.0000 0.0040 0.0006 -0.0236 0.1023 0.0114 -0.0494 0.0000 0.0000 0.6197 0.0000 0.0000 0.7761 0.0002 64. (0.00014) RY*( 6) C 4 s( 0.00%)p 1.00( 89.12%)d 0.12( 10.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9440 0.0000 0.1432 0.2971 0.0000 0.0000 65. (0.00007) RY*( 7) C 4 s( 38.17%)p 0.04( 1.63%)d 1.58( 60.20%) 66. (0.00001) RY*( 8) C 4 s( 63.57%)p 0.02( 1.22%)d 0.55( 35.20%) 67. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 10.91%)d 8.16( 89.09%) 68. (0.00001) RY*(10) C 4 s( 0.37%)p 5.60( 2.05%)d99.99( 97.58%) 69. (0.00603) RY*( 1) C 5 s( 0.01%)p99.99( 94.98%)d99.99( 5.01%) 0.0000 0.0073 0.0077 -0.0059 0.0330 0.9496 0.0076 0.2166 0.0000 0.0000 0.0966 0.0000 0.0000 0.2005 -0.0236 70. (0.00271) RY*( 2) C 5 s( 0.00%)p 1.00( 98.69%)d 0.01( 1.31%) 0.0000 0.0000 0.0003 0.0000 0.0073 -0.2209 -0.0318 0.9680 0.0000 0.0000 -0.1030 0.0000 0.0000 0.0497 0.0000 71. (0.00036) RY*( 3) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 -0.2222 0.9750 0.0000 0.0000 72. (0.00021) RY*( 4) C 5 s( 97.87%)p 0.00( 0.20%)d 0.02( 1.93%) 0.0000 0.0036 0.9802 0.1336 0.0234 -0.0371 0.0052 -0.0083 0.0000 0.0000 0.0620 0.0000 0.0000 0.1205 0.0309 73. (0.00018) RY*( 5) C 5 s( 0.00%)p 1.00( 1.36%)d72.59( 98.64%) 0.0000 0.0000 0.0035 0.0004 -0.0058 0.0252 0.0256 -0.1108 0.0000 0.0000 -0.8947 0.0000 0.0000 0.4313 0.0001 74. (0.00014) RY*( 6) C 5 s( 0.00%)p 1.00( 89.11%)d 0.12( 10.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9440 0.0000 0.3219 0.0726 0.0000 0.0000 75. (0.00007) RY*( 7) C 5 s( 38.10%)p 0.04( 1.64%)d 1.58( 60.27%) 76. (0.00001) RY*( 8) C 5 s( 59.50%)p 0.03( 2.01%)d 0.65( 38.49%) 77. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 10.92%)d 8.16( 89.08%) 78. (0.00001) RY*(10) C 5 s( 4.52%)p 0.28( 1.28%)d20.86( 94.21%) 79. (0.00602) RY*( 1) C 6 s( 0.02%)p99.99( 94.98%)d99.99( 5.01%) 0.0000 0.0072 0.0080 -0.0059 0.0265 0.7614 -0.0211 -0.6073 0.0000 0.0000 -0.2170 0.0000 0.0000 0.0495 -0.0236 80. (0.00272) RY*( 2) C 6 s( 0.00%)p 1.00( 98.69%)d 0.01( 1.31%) 0.0000 0.0000 0.0007 0.0000 0.0203 -0.6192 0.0255 -0.7762 0.0000 0.0000 0.0254 0.0000 0.0000 0.1116 0.0000 81. (0.00036) RY*( 3) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.6235 0.7818 0.0000 0.0000 82. (0.00021) RY*( 4) C 6 s( 97.89%)p 0.00( 0.20%)d 0.02( 1.91%) 0.0000 0.0035 0.9804 0.1327 0.0187 -0.0291 -0.0150 0.0248 0.0000 0.0000 -0.1305 0.0000 0.0000 0.0343 0.0301 83. (0.00018) RY*( 5) C 6 s( 0.00%)p 1.00( 1.36%)d72.57( 98.64%) 0.0000 0.0000 0.0047 0.0001 0.0164 -0.0708 0.0204 -0.0889 0.0000 0.0000 -0.2203 0.0000 0.0000 -0.9684 -0.0004 84. (0.00014) RY*( 6) C 6 s( 0.00%)p 1.00( 89.14%)d 0.12( 10.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9441 0.0000 0.2574 -0.2059 0.0000 0.0000 85. (0.00007) RY*( 7) C 6 s( 38.15%)p 0.04( 1.64%)d 1.58( 60.21%) 86. (0.00001) RY*( 8) C 6 s( 63.57%)p 0.02( 1.22%)d 0.55( 35.20%) 87. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 10.90%)d 8.18( 89.10%) 88. (0.00001) RY*(10) C 6 s( 0.37%)p 5.63( 2.06%)d99.99( 97.58%) 89. (0.00603) RY*( 1) C 7 s( 0.01%)p99.99( 94.99%)d99.99( 5.00%) 0.0000 0.0072 0.0077 -0.0060 0.0000 -0.0003 -0.0339 -0.9740 0.0000 0.0000 0.0002 0.0000 0.0000 -0.2223 -0.0237 90. (0.00271) RY*( 2) C 7 s( 0.00%)p 1.00( 98.69%)d 0.01( 1.31%) 0.0000 0.0000 0.0003 0.0000 -0.0326 0.9929 0.0000 -0.0003 0.0000 0.0000 0.1145 0.0000 0.0000 -0.0002 0.0000 91. (0.00036) RY*( 3) C 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 1.0000 -0.0001 0.0000 0.0000 92. (0.00021) RY*( 4) C 7 s( 97.83%)p 0.00( 0.20%)d 0.02( 1.96%) 0.0000 0.0036 0.9800 0.1338 -0.0004 0.0015 -0.0240 0.0380 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.1358 0.0310 93. (0.00018) RY*( 5) C 7 s( 0.02%)p59.60( 1.36%)d99.99( 98.62%) 0.0000 0.0000 0.0150 0.0021 0.0262 -0.1137 -0.0004 0.0007 0.0000 0.0000 0.9931 0.0000 0.0000 -0.0016 0.0005 94. (0.00014) RY*( 6) C 7 s( 0.00%)p 1.00( 89.11%)d 0.12( 10.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9440 0.0000 0.0002 -0.3299 0.0000 0.0000 95. (0.00007) RY*( 7) C 7 s( 38.11%)p 0.04( 1.63%)d 1.58( 60.26%) 96. (0.00001) RY*( 8) C 7 s( 53.18%)p 0.05( 2.49%)d 0.83( 44.34%) 97. (0.00000) RY*( 9) C 7 s( 0.00%)p 1.00( 10.92%)d 8.16( 89.08%) 98. (0.00001) RY*(10) C 7 s( 10.83%)p 0.07( 0.79%)d 8.16( 88.38%) 99. (0.00082) RY*( 1) H 8 s(100.00%) -0.0017 1.0000 100. (0.00082) RY*( 1) H 9 s(100.00%) -0.0017 1.0000 101. (0.00082) RY*( 1) H 10 s(100.00%) -0.0017 1.0000 102. (0.00082) RY*( 1) H 11 s(100.00%) -0.0017 1.0000 103. (0.00082) RY*( 1) H 12 s(100.00%) -0.0017 1.0000 104. (0.00082) RY*( 1) H 13 s(100.00%) -0.0017 1.0000 105. (0.00082) RY*( 1) H 14 s(100.00%) -0.0017 1.0000 106. (0.01805) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.55%)p 1.81( 64.40%)d 0.00( 0.04%) 0.0000 -0.5962 0.0107 -0.0003 -0.1439 -0.0281 0.7889 0.0096 0.0000 0.0000 0.0045 0.0000 0.0000 0.0172 0.0109 ( 50.00%) -0.7071* C 2 s( 35.54%)p 1.81( 64.41%)d 0.00( 0.04%) 0.0000 -0.5961 0.0107 -0.0003 0.2128 -0.0211 -0.7733 -0.0209 0.0000 0.0000 0.0107 0.0000 0.0000 0.0142 0.0109 107. (0.01805) BD*( 1) C 1 - C 7 ( 50.00%) 0.7071* C 1 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) 0.0000 0.5959 -0.0106 0.0003 -0.7375 -0.0031 0.3154 0.0295 0.0000 0.0000 -0.0115 0.0000 0.0000 0.0136 -0.0109 ( 50.00%) -0.7071* C 7 s( 35.54%)p 1.81( 64.42%)d 0.00( 0.04%) 0.0000 0.5960 -0.0106 0.0003 0.7064 0.0250 -0.3798 0.0160 0.0000 0.0000 -0.0158 0.0000 0.0000 0.0082 -0.0109 108. (0.00993) BD*( 1) C 1 - H 14 ( 35.85%) 0.5987* C 1 s( 28.92%)p 2.46( 71.02%)d 0.00( 0.05%) 0.0004 -0.5375 -0.0173 0.0006 -0.6584 0.0160 -0.5257 0.0128 0.0000 0.0000 -0.0188 0.0000 0.0000 -0.0042 0.0129 ( 64.15%) -0.8010* H 14 s(100.00%) -1.0000 -0.0017 109. (0.01805) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.52%)p 1.81( 64.43%)d 0.00( 0.04%) 0.0000 0.5959 -0.0106 0.0003 -0.5277 0.0100 -0.6041 -0.0279 0.0000 0.0000 0.0178 0.0000 0.0000 -0.0005 -0.0109 ( 50.00%) -0.7071* C 3 s( 35.53%)p 1.81( 64.42%)d 0.00( 0.04%) 0.0000 0.5960 -0.0106 0.0003 0.4720 0.0294 0.6485 -0.0035 0.0000 0.0000 0.0162 0.0000 0.0000 -0.0072 -0.0109 110. (0.00993) BD*( 1) C 2 - H 13 ( 35.84%) 0.5987* C 2 s( 28.94%)p 2.45( 71.01%)d 0.00( 0.05%) 0.0004 -0.5377 -0.0173 0.0006 -0.8212 0.0199 0.1878 -0.0046 0.0000 0.0000 0.0084 0.0000 0.0000 -0.0173 0.0129 ( 64.16%) -0.8010* H 13 s(100.00%) -1.0000 -0.0017 111. (0.01805) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.56%)p 1.81( 64.40%)d 0.00( 0.04%) 0.0000 -0.5962 0.0107 -0.0003 0.8012 0.0156 -0.0357 0.0252 0.0000 0.0000 0.0035 0.0000 0.0000 -0.0174 0.0109 ( 50.00%) -0.7071* C 4 s( 35.54%)p 1.81( 64.42%)d 0.00( 0.04%) 0.0000 -0.5960 0.0106 -0.0003 -0.8013 -0.0156 -0.0356 0.0252 0.0000 0.0000 -0.0035 0.0000 0.0000 -0.0174 0.0109 112. (0.00992) BD*( 1) C 3 - H 12 ( 35.85%) 0.5987* C 3 s( 28.92%)p 2.46( 71.03%)d 0.00( 0.05%) -0.0004 0.5375 0.0173 -0.0006 0.3655 -0.0089 -0.7592 0.0184 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0120 -0.0129 ( 64.15%) -0.8010* H 12 s(100.00%) 1.0000 0.0017 113. (0.01805) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.54%)p 1.81( 64.41%)d 0.00( 0.04%) 0.0000 -0.5961 0.0106 -0.0003 0.4718 0.0294 -0.6486 0.0035 0.0000 0.0000 0.0162 0.0000 0.0000 0.0072 0.0109 ( 50.00%) -0.7071* C 5 s( 35.53%)p 1.81( 64.42%)d 0.00( 0.04%) 0.0000 -0.5960 0.0106 -0.0003 -0.5275 0.0100 0.6043 0.0279 0.0000 0.0000 0.0178 0.0000 0.0000 0.0005 0.0109 114. (0.00993) BD*( 1) C 4 - H 11 ( 35.85%) 0.5987* C 4 s( 28.92%)p 2.46( 71.02%)d 0.00( 0.05%) -0.0004 0.5375 0.0173 -0.0006 -0.3654 0.0089 -0.7591 0.0184 0.0000 0.0000 0.0150 0.0000 0.0000 -0.0120 -0.0129 ( 64.15%) -0.8010* H 11 s(100.00%) 1.0000 0.0017 115. (0.01805) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.54%)p 1.81( 64.41%)d 0.00( 0.04%) 0.0000 -0.5961 0.0106 -0.0003 -0.2129 0.0212 -0.7733 -0.0208 0.0000 0.0000 -0.0107 0.0000 0.0000 0.0142 0.0109 ( 50.00%) -0.7071* C 6 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) 0.0000 -0.5959 0.0106 -0.0003 0.1438 0.0281 0.7891 0.0096 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0172 0.0109 116. (0.00992) BD*( 1) C 5 - H 10 ( 35.85%) 0.5987* C 5 s( 28.93%)p 2.45( 71.02%)d 0.00( 0.05%) -0.0004 0.5376 0.0173 -0.0006 -0.8213 0.0199 -0.1876 0.0046 0.0000 0.0000 0.0084 0.0000 0.0000 0.0173 -0.0129 ( 64.15%) -0.8010* H 10 s(100.00%) 1.0000 0.0017 117. (0.01805) BD*( 1) C 6 - C 7 ( 50.00%) 0.7071* C 6 s( 35.55%)p 1.81( 64.41%)d 0.00( 0.04%) 0.0000 -0.5961 0.0107 -0.0003 -0.7374 -0.0031 -0.3154 -0.0295 0.0000 0.0000 -0.0115 0.0000 0.0000 -0.0136 0.0109 ( 50.00%) -0.7071* C 7 s( 35.56%)p 1.81( 64.40%)d 0.00( 0.04%) 0.0000 -0.5962 0.0107 -0.0003 0.7065 0.0250 0.3794 -0.0159 0.0000 0.0000 -0.0158 0.0000 0.0000 -0.0082 0.0109 118. (0.00993) BD*( 1) C 6 - H 9 ( 35.84%) 0.5987* C 6 s( 28.93%)p 2.45( 71.01%)d 0.00( 0.05%) -0.0004 0.5376 0.0173 -0.0006 -0.6586 0.0160 0.5254 -0.0127 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0043 -0.0129 ( 64.16%) -0.8010* H 9 s(100.00%) 1.0000 0.0017 119. (0.00992) BD*( 1) C 7 - H 8 ( 35.85%) 0.5987* C 7 s( 28.91%)p 2.46( 71.03%)d 0.00( 0.05%) 0.0004 -0.5374 -0.0173 0.0006 -0.0003 0.0000 -0.8426 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0193 0.0129 ( 64.15%) -0.8010* H 8 s(100.00%) -1.0000 -0.0017 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 ======================================================================================== 22. LP*( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 23. LP ( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 24. LP*( 1) C 3 -- -- 0.0 0.0 -- -- -- -- 25. LP ( 1) C 4 -- -- 0.0 0.0 -- -- -- -- 26. LP*( 1) C 5 -- -- 0.0 0.0 -- -- -- -- 27. LP ( 1) C 6 -- -- 0.0 0.0 -- -- -- -- 28. LP*( 1) C 7 -- -- 0.0 0.0 -- -- -- -- 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 / 49. RY*( 1) C 3 1.03 1.93 0.040 1. BD ( 1) C 1 - C 2 / 50. RY*( 2) C 3 1.46 1.48 0.042 1. BD ( 1) C 1 - C 2 / 89. RY*( 1) C 7 1.03 1.93 0.040 1. BD ( 1) C 1 - C 2 / 90. RY*( 2) C 7 1.46 1.48 0.042 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 7 2.17 1.28 0.047 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - H 14 0.86 1.21 0.029 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 2 - C 3 2.17 1.28 0.047 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - H 13 0.86 1.21 0.029 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 3 - H 12 1.32 1.21 0.036 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 7 - H 8 1.32 1.21 0.036 2. BD ( 1) C 1 - C 7 / 39. RY*( 1) C 2 1.02 1.93 0.040 2. BD ( 1) C 1 - C 7 / 40. RY*( 2) C 2 1.47 1.48 0.042 2. BD ( 1) C 1 - C 7 / 79. RY*( 1) C 6 1.02 1.93 0.040 2. BD ( 1) C 1 - C 7 / 80. RY*( 2) C 6 1.47 1.48 0.042 2. BD ( 1) C 1 - C 7 /106. BD*( 1) C 1 - C 2 2.17 1.28 0.047 2. BD ( 1) C 1 - C 7 /108. BD*( 1) C 1 - H 14 0.85 1.21 0.029 2. BD ( 1) C 1 - C 7 /110. BD*( 1) C 2 - H 13 1.33 1.21 0.036 2. BD ( 1) C 1 - C 7 /117. BD*( 1) C 6 - C 7 2.17 1.28 0.047 2. BD ( 1) C 1 - C 7 /118. BD*( 1) C 6 - H 9 1.32 1.21 0.036 2. BD ( 1) C 1 - C 7 /119. BD*( 1) C 7 - H 8 0.85 1.21 0.029 3. BD ( 1) C 1 - H 14 / 39. RY*( 1) C 2 1.28 1.72 0.042 3. BD ( 1) C 1 - H 14 / 89. RY*( 1) C 7 1.28 1.72 0.042 3. BD ( 1) C 1 - H 14 /106. BD*( 1) C 1 - C 2 0.64 1.08 0.024 3. BD ( 1) C 1 - H 14 /107. BD*( 1) C 1 - C 7 0.64 1.08 0.023 3. BD ( 1) C 1 - H 14 /109. BD*( 1) C 2 - C 3 5.21 1.08 0.067 3. BD ( 1) C 1 - H 14 /117. BD*( 1) C 6 - C 7 5.22 1.08 0.067 4. BD ( 1) C 2 - C 3 / 29. RY*( 1) C 1 1.03 1.93 0.040 4. BD ( 1) C 2 - C 3 / 30. RY*( 2) C 1 1.46 1.48 0.042 4. BD ( 1) C 2 - C 3 / 59. RY*( 1) C 4 1.02 1.93 0.040 4. BD ( 1) C 2 - C 3 / 60. RY*( 2) C 4 1.47 1.48 0.042 4. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.17 1.28 0.047 4. BD ( 1) C 2 - C 3 /108. BD*( 1) C 1 - H 14 1.33 1.21 0.036 4. BD ( 1) C 2 - C 3 /110. BD*( 1) C 2 - H 13 0.85 1.21 0.029 4. BD ( 1) C 2 - C 3 /111. BD*( 1) C 3 - C 4 2.17 1.28 0.047 4. BD ( 1) C 2 - C 3 /112. BD*( 1) C 3 - H 12 0.85 1.21 0.029 4. BD ( 1) C 2 - C 3 /114. BD*( 1) C 4 - H 11 1.32 1.21 0.036 5. BD ( 1) C 2 - H 13 / 29. RY*( 1) C 1 1.28 1.72 0.042 5. BD ( 1) C 2 - H 13 / 49. RY*( 1) C 3 1.28 1.72 0.042 5. BD ( 1) C 2 - H 13 /106. BD*( 1) C 1 - C 2 0.64 1.08 0.024 5. BD ( 1) C 2 - H 13 /107. BD*( 1) C 1 - C 7 5.21 1.08 0.067 5. BD ( 1) C 2 - H 13 /109. BD*( 1) C 2 - C 3 0.64 1.08 0.023 5. BD ( 1) C 2 - H 13 /111. BD*( 1) C 3 - C 4 5.21 1.08 0.067 6. BD ( 1) C 3 - C 4 / 39. RY*( 1) C 2 1.02 1.93 0.040 6. BD ( 1) C 3 - C 4 / 40. RY*( 2) C 2 1.47 1.48 0.042 6. BD ( 1) C 3 - C 4 / 69. RY*( 1) C 5 1.03 1.93 0.040 6. BD ( 1) C 3 - C 4 / 70. RY*( 2) C 5 1.47 1.48 0.042 6. BD ( 1) C 3 - C 4 /109. BD*( 1) C 2 - C 3 2.17 1.28 0.047 6. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - H 13 1.32 1.21 0.036 6. BD ( 1) C 3 - C 4 /112. BD*( 1) C 3 - H 12 0.85 1.21 0.029 6. BD ( 1) C 3 - C 4 /113. BD*( 1) C 4 - C 5 2.17 1.28 0.047 6. BD ( 1) C 3 - C 4 /114. BD*( 1) C 4 - H 11 0.85 1.21 0.029 6. BD ( 1) C 3 - C 4 /116. BD*( 1) C 5 - H 10 1.32 1.21 0.036 7. BD ( 1) C 3 - H 12 / 39. RY*( 1) C 2 1.28 1.72 0.042 7. BD ( 1) C 3 - H 12 / 59. RY*( 1) C 4 1.28 1.72 0.042 7. BD ( 1) C 3 - H 12 /106. BD*( 1) C 1 - C 2 5.21 1.08 0.067 7. BD ( 1) C 3 - H 12 /109. BD*( 1) C 2 - C 3 0.64 1.08 0.023 7. BD ( 1) C 3 - H 12 /111. BD*( 1) C 3 - C 4 0.64 1.08 0.023 7. BD ( 1) C 3 - H 12 /113. BD*( 1) C 4 - C 5 5.21 1.08 0.067 8. BD ( 1) C 4 - C 5 / 49. RY*( 1) C 3 1.03 1.93 0.040 8. BD ( 1) C 4 - C 5 / 50. RY*( 2) C 3 1.47 1.48 0.042 8. BD ( 1) C 4 - C 5 / 79. RY*( 1) C 6 1.03 1.93 0.040 8. BD ( 1) C 4 - C 5 / 80. RY*( 2) C 6 1.47 1.48 0.042 8. BD ( 1) C 4 - C 5 /111. BD*( 1) C 3 - C 4 2.17 1.28 0.047 8. BD ( 1) C 4 - C 5 /112. BD*( 1) C 3 - H 12 1.32 1.21 0.036 8. BD ( 1) C 4 - C 5 /114. BD*( 1) C 4 - H 11 0.85 1.21 0.029 8. BD ( 1) C 4 - C 5 /115. BD*( 1) C 5 - C 6 2.17 1.28 0.047 8. BD ( 1) C 4 - C 5 /116. BD*( 1) C 5 - H 10 0.85 1.21 0.029 8. BD ( 1) C 4 - C 5 /118. BD*( 1) C 6 - H 9 1.32 1.21 0.036 9. BD ( 1) C 4 - H 11 / 49. RY*( 1) C 3 1.28 1.72 0.042 9. BD ( 1) C 4 - H 11 / 69. RY*( 1) C 5 1.28 1.72 0.042 9. BD ( 1) C 4 - H 11 /109. BD*( 1) C 2 - C 3 5.22 1.08 0.067 9. BD ( 1) C 4 - H 11 /111. BD*( 1) C 3 - C 4 0.64 1.08 0.023 9. BD ( 1) C 4 - H 11 /113. BD*( 1) C 4 - C 5 0.64 1.08 0.023 9. BD ( 1) C 4 - H 11 /115. BD*( 1) C 5 - C 6 5.21 1.08 0.067 10. BD ( 1) C 5 - C 6 / 59. RY*( 1) C 4 1.03 1.93 0.040 10. BD ( 1) C 5 - C 6 / 60. RY*( 2) C 4 1.46 1.48 0.042 10. BD ( 1) C 5 - C 6 / 89. RY*( 1) C 7 1.03 1.93 0.040 10. BD ( 1) C 5 - C 6 / 90. RY*( 2) C 7 1.47 1.48 0.042 10. BD ( 1) C 5 - C 6 /113. BD*( 1) C 4 - C 5 2.17 1.28 0.047 10. BD ( 1) C 5 - C 6 /114. BD*( 1) C 4 - H 11 1.32 1.21 0.036 10. BD ( 1) C 5 - C 6 /116. BD*( 1) C 5 - H 10 0.85 1.21 0.029 10. BD ( 1) C 5 - C 6 /117. BD*( 1) C 6 - C 7 2.17 1.28 0.047 10. BD ( 1) C 5 - C 6 /118. BD*( 1) C 6 - H 9 0.85 1.21 0.029 10. BD ( 1) C 5 - C 6 /119. BD*( 1) C 7 - H 8 1.32 1.21 0.036 11. BD ( 1) C 5 - H 10 / 59. RY*( 1) C 4 1.28 1.72 0.042 11. BD ( 1) C 5 - H 10 / 79. RY*( 1) C 6 1.28 1.72 0.042 11. BD ( 1) C 5 - H 10 /111. BD*( 1) C 3 - C 4 5.22 1.08 0.067 11. BD ( 1) C 5 - H 10 /113. BD*( 1) C 4 - C 5 0.64 1.08 0.023 11. BD ( 1) C 5 - H 10 /115. BD*( 1) C 5 - C 6 0.64 1.08 0.023 11. BD ( 1) C 5 - H 10 /117. BD*( 1) C 6 - C 7 5.21 1.08 0.067 12. BD ( 1) C 6 - C 7 / 29. RY*( 1) C 1 1.02 1.93 0.040 12. BD ( 1) C 6 - C 7 / 30. RY*( 2) C 1 1.47 1.48 0.042 12. BD ( 1) C 6 - C 7 / 69. RY*( 1) C 5 1.03 1.93 0.040 12. BD ( 1) C 6 - C 7 / 70. RY*( 2) C 5 1.46 1.48 0.042 12. BD ( 1) C 6 - C 7 /107. BD*( 1) C 1 - C 7 2.17 1.28 0.047 12. BD ( 1) C 6 - C 7 /108. BD*( 1) C 1 - H 14 1.31 1.21 0.036 12. BD ( 1) C 6 - C 7 /115. BD*( 1) C 5 - C 6 2.17 1.28 0.047 12. BD ( 1) C 6 - C 7 /116. BD*( 1) C 5 - H 10 1.32 1.21 0.036 12. BD ( 1) C 6 - C 7 /118. BD*( 1) C 6 - H 9 0.86 1.21 0.029 12. BD ( 1) C 6 - C 7 /119. BD*( 1) C 7 - H 8 0.86 1.21 0.029 13. BD ( 1) C 6 - H 9 / 69. RY*( 1) C 5 1.28 1.72 0.042 13. BD ( 1) C 6 - H 9 / 89. RY*( 1) C 7 1.28 1.72 0.042 13. BD ( 1) C 6 - H 9 /107. BD*( 1) C 1 - C 7 5.22 1.08 0.067 13. BD ( 1) C 6 - H 9 /113. BD*( 1) C 4 - C 5 5.21 1.08 0.067 13. BD ( 1) C 6 - H 9 /115. BD*( 1) C 5 - C 6 0.64 1.08 0.023 13. BD ( 1) C 6 - H 9 /117. BD*( 1) C 6 - C 7 0.64 1.08 0.024 14. BD ( 1) C 7 - H 8 / 29. RY*( 1) C 1 1.28 1.72 0.042 14. BD ( 1) C 7 - H 8 / 79. RY*( 1) C 6 1.28 1.72 0.042 14. BD ( 1) C 7 - H 8 /106. BD*( 1) C 1 - C 2 5.21 1.08 0.067 14. BD ( 1) C 7 - H 8 /107. BD*( 1) C 1 - C 7 0.64 1.08 0.023 14. BD ( 1) C 7 - H 8 /115. BD*( 1) C 5 - C 6 5.22 1.08 0.067 14. BD ( 1) C 7 - H 8 /117. BD*( 1) C 6 - C 7 0.64 1.08 0.024 15. CR ( 1) C 1 / 40. RY*( 2) C 2 1.70 10.84 0.121 15. CR ( 1) C 1 / 90. RY*( 2) C 7 1.70 10.84 0.121 15. CR ( 1) C 1 /105. RY*( 1) H 14 0.50 10.69 0.065 15. CR ( 1) C 1 /109. BD*( 1) C 2 - C 3 1.03 10.64 0.094 15. CR ( 1) C 1 /117. BD*( 1) C 6 - C 7 1.04 10.64 0.094 16. CR ( 1) C 2 / 30. RY*( 2) C 1 1.70 10.84 0.121 16. CR ( 1) C 2 / 50. RY*( 2) C 3 1.70 10.84 0.121 16. CR ( 1) C 2 /104. RY*( 1) H 13 0.50 10.69 0.065 16. CR ( 1) C 2 /107. BD*( 1) C 1 - C 7 1.03 10.64 0.094 16. CR ( 1) C 2 /111. BD*( 1) C 3 - C 4 1.03 10.64 0.094 17. CR ( 1) C 3 / 40. RY*( 2) C 2 1.70 10.84 0.121 17. CR ( 1) C 3 / 60. RY*( 2) C 4 1.70 10.84 0.121 17. CR ( 1) C 3 /103. RY*( 1) H 12 0.50 10.69 0.065 17. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 1.03 10.64 0.094 17. CR ( 1) C 3 /113. BD*( 1) C 4 - C 5 1.03 10.64 0.094 18. CR ( 1) C 4 / 50. RY*( 2) C 3 1.70 10.84 0.121 18. CR ( 1) C 4 / 70. RY*( 2) C 5 1.70 10.84 0.121 18. CR ( 1) C 4 /102. RY*( 1) H 11 0.50 10.69 0.065 18. CR ( 1) C 4 /109. BD*( 1) C 2 - C 3 1.04 10.64 0.094 18. CR ( 1) C 4 /115. BD*( 1) C 5 - C 6 1.03 10.64 0.094 19. CR ( 1) C 5 / 60. RY*( 2) C 4 1.70 10.84 0.121 19. CR ( 1) C 5 / 80. RY*( 2) C 6 1.70 10.84 0.121 19. CR ( 1) C 5 /101. RY*( 1) H 10 0.50 10.69 0.065 19. CR ( 1) C 5 /111. BD*( 1) C 3 - C 4 1.03 10.64 0.094 19. CR ( 1) C 5 /117. BD*( 1) C 6 - C 7 1.03 10.64 0.094 20. CR ( 1) C 6 / 70. RY*( 2) C 5 1.70 10.84 0.121 20. CR ( 1) C 6 / 90. RY*( 2) C 7 1.70 10.84 0.121 20. CR ( 1) C 6 /100. RY*( 1) H 9 0.50 10.69 0.065 20. CR ( 1) C 6 /107. BD*( 1) C 1 - C 7 1.04 10.64 0.094 20. CR ( 1) C 6 /113. BD*( 1) C 4 - C 5 1.03 10.64 0.094 21. CR ( 1) C 7 / 30. RY*( 2) C 1 1.70 10.84 0.121 21. CR ( 1) C 7 / 80. RY*( 2) C 6 1.70 10.84 0.121 21. CR ( 1) C 7 / 99. RY*( 1) H 8 0.50 10.69 0.065 21. CR ( 1) C 7 /106. BD*( 1) C 1 - C 2 1.03 10.64 0.094 21. CR ( 1) C 7 /115. BD*( 1) C 5 - C 6 1.03 10.64 0.094 22. LP*( 1) C 1 / 34. RY*( 6) C 1 3.34 0.83 0.072 22. LP*( 1) C 1 / 41. RY*( 3) C 2 0.73 2.05 0.053 22. LP*( 1) C 1 / 44. RY*( 6) C 2 1.39 0.83 0.046 22. LP*( 1) C 1 / 91. RY*( 3) C 7 0.73 2.05 0.053 22. LP*( 1) C 1 / 94. RY*( 6) C 7 1.39 0.83 0.046 23. LP ( 1) C 2 / 31. RY*( 3) C 1 0.73 2.05 0.053 23. LP ( 1) C 2 / 34. RY*( 6) C 1 1.39 0.83 0.047 23. LP ( 1) C 2 / 44. RY*( 6) C 2 3.34 0.83 0.072 23. LP ( 1) C 2 / 51. RY*( 3) C 3 0.73 2.05 0.053 23. LP ( 1) C 2 / 54. RY*( 6) C 3 1.39 0.83 0.046 24. LP*( 1) C 3 / 41. RY*( 3) C 2 0.73 2.05 0.053 24. LP*( 1) C 3 / 44. RY*( 6) C 2 1.39 0.83 0.046 24. LP*( 1) C 3 / 54. RY*( 6) C 3 3.34 0.83 0.072 24. LP*( 1) C 3 / 61. RY*( 3) C 4 0.73 2.05 0.053 24. LP*( 1) C 3 / 64. RY*( 6) C 4 1.39 0.83 0.046 25. LP ( 1) C 4 / 51. RY*( 3) C 3 0.73 2.05 0.053 25. LP ( 1) C 4 / 54. RY*( 6) C 3 1.39 0.83 0.046 25. LP ( 1) C 4 / 64. RY*( 6) C 4 3.34 0.83 0.072 25. LP ( 1) C 4 / 71. RY*( 3) C 5 0.73 2.05 0.053 25. LP ( 1) C 4 / 74. RY*( 6) C 5 1.39 0.83 0.046 26. LP*( 1) C 5 / 61. RY*( 3) C 4 0.73 2.05 0.053 26. LP*( 1) C 5 / 64. RY*( 6) C 4 1.39 0.83 0.046 26. LP*( 1) C 5 / 74. RY*( 6) C 5 3.34 0.83 0.072 26. LP*( 1) C 5 / 81. RY*( 3) C 6 0.73 2.05 0.053 26. LP*( 1) C 5 / 84. RY*( 6) C 6 1.39 0.83 0.046 27. LP ( 1) C 6 / 71. RY*( 3) C 5 0.73 2.05 0.053 27. LP ( 1) C 6 / 74. RY*( 6) C 5 1.39 0.83 0.046 27. LP ( 1) C 6 / 84. RY*( 6) C 6 3.34 0.83 0.072 27. LP ( 1) C 6 / 91. RY*( 3) C 7 0.73 2.05 0.053 27. LP ( 1) C 6 / 94. RY*( 6) C 7 1.39 0.83 0.046 28. LP*( 1) C 7 / 31. RY*( 3) C 1 0.73 2.05 0.053 28. LP*( 1) C 7 / 34. RY*( 6) C 1 1.39 0.83 0.046 28. LP*( 1) C 7 / 81. RY*( 3) C 6 0.73 2.05 0.053 28. LP*( 1) C 7 / 84. RY*( 6) C 6 1.39 0.83 0.046 28. LP*( 1) C 7 / 94. RY*( 6) C 7 3.34 0.83 0.072 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H7) 1. BD ( 1) C 1 - C 2 1.98494 -0.91448 107(g),109(g),50(v),90(v) 112(v),119(v),49(v),89(v) 108(g),110(g) 2. BD ( 1) C 1 - C 7 1.98492 -0.91412 117(g),106(g),80(v),40(v) 110(v),118(v),39(v),79(v) 119(g),108(g) 3. BD ( 1) C 1 - H 14 1.97793 -0.71117 117(v),109(v),39(v),89(v) 106(g),107(g) 4. BD ( 1) C 2 - C 3 1.98492 -0.91412 106(g),111(g),60(v),30(v) 108(v),114(v),29(v),59(v) 110(g),112(g) 5. BD ( 1) C 2 - H 13 1.97794 -0.71125 107(v),111(v),29(v),49(v) 106(g),109(g) 6. BD ( 1) C 3 - C 4 1.98494 -0.91437 113(g),109(g),70(v),40(v) 116(v),110(v),69(v),39(v) 112(g),114(g) 7. BD ( 1) C 3 - H 12 1.97793 -0.71113 113(v),106(v),59(v),39(v) 111(g),109(g) 8. BD ( 1) C 4 - C 5 1.98493 -0.91429 111(g),115(g),50(v),80(v) 112(v),118(v),79(v),49(v) 114(g),116(g) 9. BD ( 1) C 4 - H 11 1.97792 -0.71115 109(v),115(v),49(v),69(v) 111(g),113(g) 10. BD ( 1) C 5 - C 6 1.98492 -0.91425 117(g),113(g),90(v),60(v) 119(v),114(v),89(v),59(v) 116(g),118(g) 11. BD ( 1) C 5 - H 10 1.97794 -0.71120 111(v),117(v),59(v),79(v) 115(g),113(g) 12. BD ( 1) C 6 - C 7 1.98493 -0.91447 115(g),107(g),30(v),70(v) 116(v),108(v),69(v),29(v) 118(g),119(g) 13. BD ( 1) C 6 - H 9 1.97792 -0.71120 107(v),113(v),89(v),69(v) 117(g),115(g) 14. BD ( 1) C 7 - H 8 1.97792 -0.71111 115(v),106(v),79(v),29(v) 117(g),107(g) 15. CR ( 1) C 1 1.99913 -10.27646 40(v),90(v),117(v),109(v) 105(v) 16. CR ( 1) C 2 1.99913 -10.27644 30(v),50(v),111(v),107(v) 104(v) 17. CR ( 1) C 3 1.99913 -10.27650 60(v),40(v),113(v),106(v) 103(v) 18. CR ( 1) C 4 1.99913 -10.27643 50(v),70(v),109(v),115(v) 102(v) 19. CR ( 1) C 5 1.99913 -10.27649 60(v),80(v),111(v),117(v) 101(v) 20. CR ( 1) C 6 1.99913 -10.27642 90(v),70(v),107(v),113(v) 100(v) 21. CR ( 1) C 7 1.99913 -10.27648 80(v),30(v),106(v),115(v) 99(v) 22. LP*( 1) C 1 0.85664 -0.31078 23(v),28(v),27(r),24(r) 25(r),26(r),34(g),44(v) 94(v),41(v),91(v) 23. LP ( 1) C 2 0.85668 -0.31079 22(v),24(v),28(r),25(r) 26(r),27(r),44(g),34(v) 54(v),31(v),51(v) 24. LP*( 1) C 3 0.85650 -0.31079 23(v),25(v),26(r),22(r) 28(r),27(r),54(g),44(v) 64(v),61(v),41(v) 25. LP ( 1) C 4 0.85684 -0.31078 26(v),24(v),23(r),27(r) 22(r),28(r),64(g),74(v) 54(v),51(v),71(v) 26. LP*( 1) C 5 0.85644 -0.31079 25(v),27(v),24(r),28(r) 23(r),22(r),74(g),84(v) 64(v),61(v),81(v) 27. LP ( 1) C 6 0.85679 -0.31078 28(v),26(v),22(r),25(r) 23(r),24(r),84(g),94(v) 74(v),91(v),71(v) 28. LP*( 1) C 7 0.85662 -0.31079 22(v),27(v),23(r),26(r) 24(r),25(r),94(g),84(v) 34(v),81(v),31(v) 29. RY*( 1) C 1 0.00603 1.01212 30. RY*( 2) C 1 0.00271 0.56436 31. RY*( 3) C 1 0.00036 1.74193 32. RY*( 4) C 1 0.00021 0.86049 33. RY*( 5) C 1 0.00018 2.11278 34. RY*( 6) C 1 0.00014 0.52320 35. RY*( 7) C 1 0.00007 3.06129 36. RY*( 8) C 1 0.00001 3.09624 37. RY*( 9) C 1 0.00000 1.45852 38. RY*( 10) C 1 0.00001 1.87446 39. RY*( 1) C 2 0.00602 1.01217 40. RY*( 2) C 2 0.00272 0.56400 41. RY*( 3) C 2 0.00036 1.74186 42. RY*( 4) C 2 0.00021 0.86066 43. RY*( 5) C 2 0.00018 2.11307 44. RY*( 6) C 2 0.00014 0.52306 45. RY*( 7) C 2 0.00007 3.06105 46. RY*( 8) C 2 0.00001 2.98849 47. RY*( 9) C 2 0.00000 1.45875 48. RY*( 10) C 2 0.00001 1.98195 49. RY*( 1) C 3 0.00603 1.01197 50. RY*( 2) C 3 0.00271 0.56461 51. RY*( 3) C 3 0.00036 1.74192 52. RY*( 4) C 3 0.00021 0.85946 53. RY*( 5) C 3 0.00018 2.11298 54. RY*( 6) C 3 0.00014 0.52343 55. RY*( 7) C 3 0.00007 3.06122 56. RY*( 8) C 3 0.00001 3.09702 57. RY*( 9) C 3 0.00000 1.45820 58. RY*( 10) C 3 0.00001 1.87435 59. RY*( 1) C 4 0.00603 1.01208 60. RY*( 2) C 4 0.00271 0.56440 61. RY*( 3) C 4 0.00036 1.74197 62. RY*( 4) C 4 0.00021 0.86025 63. RY*( 5) C 4 0.00018 2.11315 64. RY*( 6) C 4 0.00014 0.52320 65. RY*( 7) C 4 0.00007 3.06214 66. RY*( 8) C 4 0.00001 3.09539 67. RY*( 9) C 4 0.00000 1.45853 68. RY*( 10) C 4 0.00001 1.87447 69. RY*( 1) C 5 0.00603 1.01210 70. RY*( 2) C 5 0.00271 0.56427 71. RY*( 3) C 5 0.00036 1.74187 72. RY*( 4) C 5 0.00021 0.85992 73. RY*( 5) C 5 0.00018 2.11321 74. RY*( 6) C 5 0.00014 0.52326 75. RY*( 7) C 5 0.00007 3.06045 76. RY*( 8) C 5 0.00001 2.98952 77. RY*( 9) C 5 0.00000 1.45845 78. RY*( 10) C 5 0.00001 1.98199 79. RY*( 1) C 6 0.00602 1.01223 80. RY*( 2) C 6 0.00272 0.56416 81. RY*( 3) C 6 0.00036 1.74195 82. RY*( 4) C 6 0.00021 0.86067 83. RY*( 5) C 6 0.00018 2.11333 84. RY*( 6) C 6 0.00014 0.52305 85. RY*( 7) C 6 0.00007 3.06163 86. RY*( 8) C 6 0.00001 3.09526 87. RY*( 9) C 6 0.00000 1.45876 88. RY*( 10) C 6 0.00001 1.87459 89. RY*( 1) C 7 0.00603 1.01197 90. RY*( 2) C 7 0.00271 0.56466 91. RY*( 3) C 7 0.00036 1.74198 92. RY*( 4) C 7 0.00021 0.86010 93. RY*( 5) C 7 0.00018 2.11269 94. RY*( 6) C 7 0.00014 0.52330 95. RY*( 7) C 7 0.00007 3.06134 96. RY*( 8) C 7 0.00001 2.85248 97. RY*( 9) C 7 0.00000 1.45834 98. RY*( 10) C 7 0.00001 2.11866 99. RY*( 1) H 8 0.00082 0.40988 100. RY*( 1) H 9 0.00082 0.40973 101. RY*( 1) H 10 0.00082 0.40974 102. RY*( 1) H 11 0.00082 0.40981 103. RY*( 1) H 12 0.00082 0.40986 104. RY*( 1) H 13 0.00082 0.40966 105. RY*( 1) H 14 0.00082 0.40979 106. BD*( 1) C 1 - C 2 0.01805 0.36583 107. BD*( 1) C 1 - C 7 0.01805 0.36514 108. BD*( 1) C 1 - H 14 0.00993 0.29415 109. BD*( 1) C 2 - C 3 0.01805 0.36517 110. BD*( 1) C 2 - H 13 0.00993 0.29420 111. BD*( 1) C 3 - C 4 0.01805 0.36560 112. BD*( 1) C 3 - H 12 0.00992 0.29410 113. BD*( 1) C 4 - C 5 0.01805 0.36546 114. BD*( 1) C 4 - H 11 0.00993 0.29416 115. BD*( 1) C 5 - C 6 0.01805 0.36542 116. BD*( 1) C 5 - H 10 0.00992 0.29413 117. BD*( 1) C 6 - C 7 0.01805 0.36578 118. BD*( 1) C 6 - H 9 0.00993 0.29419 119. BD*( 1) C 7 - H 8 0.00992 0.29409 ------------------------------- Total Lewis 44.30421 ( 92.3004%) Valence non-Lewis 3.62202 ( 7.5459%) Rydberg non-Lewis 0.07377 ( 0.1537%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C7H7(1+)\AVANAARTSEN\12-Feb-20 19\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivit y\\Tropylium\\1,1\C\C,1,1.398659679\C,2,1.39911769,1,128.5303126\C,3,1 .398838002,2,128.6000617,1,0.,0\C,4,1.398917963,3,128.5793273,2,0.,0\C ,5,1.398942092,4,128.559625,3,0.,0\C,6,1.3987073,5,128.5506629,4,0.,0\ H,7,1.087457123,6,115.7138764,5,180.,0\H,6,1.087391058,5,115.6984385,4 ,180.,0\H,5,1.087430545,4,115.6982407,3,180.,0\H,4,1.087408176,3,115.6 915641,2,180.,0\H,3,1.087450138,2,115.6688156,1,180.,0\H,2,1.087383564 ,1,115.7565131,7,180.,0\H,1,1.087418811,2,115.7526623,3,180.,0\\Versio n=EM64L-G09RevD.01\State=1-A'\HF=-270.6785677\RMSD=2.602e-09\Dipole=-0 .0000565,0.,0.0000884\Quadrupole=4.618332,-9.2305128,4.6121808,0.,-0.0 022558,0.\PG=CS [SG(C7H7)]\\@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 0 minutes 22.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 12 19:55:58 2019.