Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610652/Gau-18956.inp" -scrdir="/scratch/webmo-5066/610652/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18957. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----- C7H10 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 3 A13 4 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.50561 B2 1.34578 B3 1.46491 B4 1.34578 B5 1.50561 B6 1.53582 B7 1.09773 B8 1.09722 B9 1.0991 B10 1.1022 B11 1.08998 B12 1.08972 B13 1.08972 B14 1.08998 B15 1.1022 B16 1.0991 A1 128.42954 A2 130.10721 A3 130.10721 A4 128.42954 A5 116.34139 A6 108.01863 A7 109.04065 A8 107.98368 A9 109.2731 A10 116.63304 A11 113.69958 A12 113.69958 A13 116.63304 A14 109.2731 A15 107.98368 D1 -2.31339 D2 0. D3 2.31339 D4 -28.40262 D5 -170.66769 D6 -55.26475 D7 150.26091 D8 -96.16412 D9 -177.70362 D10 -178.23748 D11 178.23748 D12 177.70362 D13 96.16412 D14 -150.26091 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 1.505607 3 6 0 1.054251 0.000000 2.342081 4 6 0 2.489368 -0.045226 2.051662 5 6 0 3.133819 -0.098759 0.871428 6 6 0 2.548982 -0.080328 -0.515828 7 6 0 1.210675 0.654681 -0.681472 8 1 0 0.995780 0.730917 -1.755256 9 1 0 1.318075 1.681752 -0.310693 10 1 0 3.283171 0.386503 -1.187437 11 1 0 2.447817 -1.115076 -0.881769 12 1 0 4.221134 -0.163882 0.910948 13 1 0 3.116235 -0.063478 2.942843 14 1 0 0.822921 0.008793 3.406932 15 1 0 -0.988360 0.000289 1.965173 16 1 0 -0.111718 -1.034415 -0.363805 17 1 0 -0.907718 0.518574 -0.339343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505607 0.000000 3 C 2.568422 1.345784 0.000000 4 C 3.226192 2.548956 1.464906 0.000000 5 C 3.254222 3.198868 2.548956 1.345784 0.000000 6 C 2.601892 3.254222 3.226192 2.568422 1.505607 7 C 1.535820 2.584116 3.097572 3.097572 2.584116 8 H 2.146332 3.486981 4.162430 4.162430 3.486981 9 H 2.159199 2.804381 3.152000 3.152000 2.804381 10 H 3.512635 4.263928 4.192251 3.362778 2.120545 11 H 2.830675 3.596493 3.684919 3.122710 2.139438 12 H 4.321418 4.265964 3.479101 2.077094 1.089980 13 H 4.286639 3.432288 2.148656 1.089724 2.071791 14 H 3.504920 2.071791 1.089724 2.148656 3.432288 15 H 2.199718 1.089980 2.077094 3.479101 4.265964 16 H 1.102202 2.139438 3.122710 3.684919 3.596493 17 H 1.099102 2.120545 3.362778 4.192251 4.263928 6 7 8 9 10 6 C 0.000000 7 C 1.535820 0.000000 8 H 2.146332 1.097726 0.000000 9 H 2.159199 1.097218 1.759182 0.000000 10 H 1.099102 2.150154 2.381848 2.511564 0.000000 11 H 1.102202 2.168566 2.505810 3.069966 1.745276 12 H 2.199718 3.502672 4.279277 3.650551 2.363454 13 H 3.504920 4.157232 5.215317 4.106667 4.158073 14 H 4.286639 4.157232 5.215317 4.106667 5.225297 15 H 4.321418 3.502672 4.279277 3.650551 5.322978 16 H 2.830675 2.168566 2.505810 3.069966 3.771293 17 H 3.512635 2.150154 2.381848 2.511564 4.277880 11 12 13 14 15 11 H 0.000000 12 H 2.695042 0.000000 13 H 4.022474 2.315056 0.000000 14 H 4.721898 4.219906 2.340916 0.000000 15 H 4.599612 5.317628 4.219906 2.315056 0.000000 16 H 2.612664 4.599612 4.721898 4.022474 2.695042 17 H 3.771293 5.322978 5.225297 4.158073 2.363454 16 17 16 H 0.000000 17 H 1.745276 0.000000 Stoichiometry C7H10 Framework group CS[SG(CH2),X(C6H8)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081932 -1.008507 1.300946 2 6 0 0.129541 0.466447 1.599434 3 6 0 0.129541 1.495757 0.732453 4 6 0 0.129541 1.495757 -0.732453 5 6 0 0.129541 0.466447 -1.599434 6 6 0 0.081932 -1.008507 -1.300946 7 6 0 -0.624139 -1.418077 -0.000000 8 1 0 -0.728876 -2.510795 -0.000000 9 1 0 -1.641343 -1.006759 -0.000000 10 1 0 -0.424176 -1.508152 -2.138940 11 1 0 1.106803 -1.414044 -1.306332 12 1 0 0.168581 0.719916 -2.658814 13 1 0 0.160231 2.493108 -1.170458 14 1 0 0.160231 2.493108 1.170458 15 1 0 0.168581 0.719916 2.658814 16 1 0 1.106803 -1.414044 1.306332 17 1 0 -0.424176 -1.508152 2.138940 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3972272 3.2813901 1.7802860 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 **** 15 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 **** 16 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 **** 17 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 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 286.4881648854 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 1.59D-03 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=46541553. 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) = -272.730910333 A.U. after 13 cycles NFock= 13 Conv=0.23D-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') (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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18432 -10.18431 -10.18120 -10.18113 -10.18113 Alpha occ. eigenvalues -- -10.17840 -10.17808 -0.82039 -0.75731 -0.75630 Alpha occ. eigenvalues -- -0.65604 -0.63202 -0.54697 -0.49293 -0.48873 Alpha occ. eigenvalues -- -0.45561 -0.42338 -0.41269 -0.40888 -0.37398 Alpha occ. eigenvalues -- -0.34553 -0.34326 -0.32127 -0.31122 -0.29269 Alpha occ. eigenvalues -- -0.20836 Alpha virt. eigenvalues -- -0.01888 0.08131 0.10529 0.12376 0.12997 Alpha virt. eigenvalues -- 0.14527 0.16211 0.16295 0.18089 0.19682 Alpha virt. eigenvalues -- 0.20986 0.21002 0.21954 0.23457 0.29070 Alpha virt. eigenvalues -- 0.29170 0.38279 0.38524 0.47929 0.48368 Alpha virt. eigenvalues -- 0.52102 0.53059 0.57867 0.58177 0.59528 Alpha virt. eigenvalues -- 0.60931 0.61128 0.63271 0.65373 0.66009 Alpha virt. eigenvalues -- 0.68252 0.70153 0.72533 0.75032 0.79823 Alpha virt. eigenvalues -- 0.84388 0.85962 0.86064 0.86962 0.87983 Alpha virt. eigenvalues -- 0.89542 0.89673 0.91325 0.92898 0.94643 Alpha virt. eigenvalues -- 0.97229 0.98075 1.00710 1.08192 1.08264 Alpha virt. eigenvalues -- 1.09176 1.19576 1.20012 1.30632 1.37637 Alpha virt. eigenvalues -- 1.45603 1.49727 1.51291 1.51589 1.59725 Alpha virt. eigenvalues -- 1.62268 1.66463 1.72462 1.77312 1.80286 Alpha virt. eigenvalues -- 1.85223 1.88966 1.92314 1.93131 1.97811 Alpha virt. eigenvalues -- 1.99983 2.01487 2.07613 2.16011 2.16068 Alpha virt. eigenvalues -- 2.18857 2.19810 2.30137 2.33537 2.35259 Alpha virt. eigenvalues -- 2.36194 2.37978 2.47111 2.53706 2.59873 Alpha virt. eigenvalues -- 2.60477 2.62840 2.70527 2.75842 2.84402 Alpha virt. eigenvalues -- 2.94852 3.21457 4.06973 4.16753 4.16942 Alpha virt. eigenvalues -- 4.30060 4.38230 4.53045 4.66171 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18432 -10.18431 -10.18120 -10.18113 -10.18113 1 1 C 1S 0.70174 0.70080 -0.02984 -0.03145 -0.02740 2 2S 0.03590 0.03523 -0.00173 -0.00168 -0.00160 3 2PX 0.00005 -0.00002 0.00007 0.00003 0.00003 4 2PY 0.00002 0.00002 0.00007 -0.00020 -0.00017 5 2PZ -0.00019 0.00015 0.00005 -0.00001 0.00004 6 3S -0.01679 -0.01323 0.00488 0.00323 0.00363 7 3PX 0.00010 0.00047 -0.00101 -0.00024 -0.00007 8 3PY -0.00163 -0.00070 -0.00111 0.00112 0.00184 9 3PZ 0.00139 -0.00023 -0.00214 -0.00017 -0.00049 10 4XX -0.00615 -0.00634 0.00009 0.00023 0.00017 11 4YY -0.00625 -0.00643 0.00014 -0.00004 -0.00008 12 4ZZ -0.00619 -0.00638 0.00000 0.00011 0.00008 13 4XY -0.00002 0.00001 -0.00008 -0.00001 -0.00003 14 4XZ -0.00008 -0.00005 -0.00015 -0.00002 0.00001 15 4YZ 0.00001 -0.00002 -0.00008 -0.00010 -0.00014 16 2 C 1S 0.02717 0.02742 -0.08646 0.68844 0.69535 17 2S 0.00098 0.00122 -0.00441 0.03414 0.03462 18 2PX 0.00003 -0.00001 0.00004 -0.00003 -0.00001 19 2PY 0.00016 0.00013 0.00011 -0.00006 -0.00012 20 2PZ 0.00007 0.00007 0.00008 -0.00001 -0.00006 21 3S 0.00495 0.00268 0.00094 -0.00985 -0.01177 22 3PX -0.00026 -0.00015 -0.00001 0.00012 0.00009 23 3PY -0.00314 -0.00210 -0.00064 0.00029 0.00047 24 3PZ -0.00217 -0.00036 -0.00010 0.00096 0.00209 25 4XX -0.00045 -0.00038 0.00076 -0.00665 -0.00664 26 4YY -0.00060 -0.00056 0.00081 -0.00633 -0.00640 27 4ZZ -0.00031 -0.00034 0.00080 -0.00644 -0.00648 28 4XY -0.00000 0.00001 0.00000 -0.00000 0.00000 29 4XZ 0.00000 -0.00000 0.00007 0.00000 0.00000 30 4YZ 0.00000 -0.00004 0.00004 -0.00012 -0.00011 31 3 C 1S 0.00180 0.00155 -0.01287 0.10201 0.09239 32 2S 0.00020 -0.00000 -0.00063 0.00461 0.00412 33 2PX -0.00001 -0.00002 0.00005 -0.00001 0.00001 34 2PY 0.00005 0.00009 0.00003 0.00027 0.00023 35 2PZ -0.00005 -0.00000 0.00005 -0.00008 -0.00025 36 3S -0.00273 0.00053 0.00026 0.00214 0.00408 37 3PX 0.00013 0.00006 -0.00008 -0.00002 -0.00006 38 3PY 0.00111 -0.00014 -0.00012 -0.00138 -0.00267 39 3PZ 0.00216 0.00039 0.00012 0.00044 0.00029 40 4XX 0.00000 -0.00008 0.00009 -0.00113 -0.00101 41 4YY 0.00000 -0.00003 0.00011 -0.00114 -0.00103 42 4ZZ 0.00004 0.00002 0.00014 -0.00120 -0.00106 43 4XY -0.00001 -0.00001 0.00001 0.00000 0.00000 44 4XZ 0.00001 0.00000 0.00001 -0.00001 -0.00000 45 4YZ -0.00003 -0.00003 -0.00004 0.00004 0.00003 46 4 C 1S -0.00180 0.00155 -0.01287 0.10201 -0.09239 47 2S -0.00020 -0.00000 -0.00063 0.00461 -0.00412 48 2PX 0.00001 -0.00002 0.00005 -0.00001 -0.00001 49 2PY -0.00005 0.00009 0.00003 0.00027 -0.00023 50 2PZ -0.00005 0.00000 -0.00005 0.00008 -0.00025 51 3S 0.00273 0.00053 0.00026 0.00214 -0.00408 52 3PX -0.00013 0.00006 -0.00008 -0.00002 0.00006 53 3PY -0.00111 -0.00014 -0.00012 -0.00138 0.00267 54 3PZ 0.00216 -0.00039 -0.00012 -0.00044 0.00029 55 4XX -0.00000 -0.00008 0.00009 -0.00113 0.00101 56 4YY -0.00000 -0.00003 0.00011 -0.00114 0.00103 57 4ZZ -0.00004 0.00002 0.00014 -0.00120 0.00106 58 4XY 0.00001 -0.00001 0.00001 0.00000 -0.00000 59 4XZ 0.00001 -0.00000 -0.00001 0.00001 -0.00000 60 4YZ -0.00003 0.00003 0.00004 -0.00004 0.00003 61 5 C 1S -0.02717 0.02742 -0.08646 0.68844 -0.69535 62 2S -0.00098 0.00122 -0.00441 0.03414 -0.03462 63 2PX -0.00003 -0.00001 0.00004 -0.00003 0.00001 64 2PY -0.00016 0.00013 0.00011 -0.00006 0.00012 65 2PZ 0.00007 -0.00007 -0.00008 0.00001 -0.00006 66 3S -0.00495 0.00268 0.00094 -0.00985 0.01177 67 3PX 0.00026 -0.00015 -0.00001 0.00012 -0.00009 68 3PY 0.00314 -0.00210 -0.00064 0.00029 -0.00047 69 3PZ -0.00217 0.00036 0.00010 -0.00096 0.00209 70 4XX 0.00045 -0.00038 0.00076 -0.00665 0.00664 71 4YY 0.00060 -0.00056 0.00081 -0.00633 0.00640 72 4ZZ 0.00031 -0.00034 0.00080 -0.00644 0.00648 73 4XY 0.00000 0.00001 0.00000 -0.00000 -0.00000 74 4XZ 0.00000 0.00000 -0.00007 -0.00000 0.00000 75 4YZ 0.00000 0.00004 -0.00004 0.00012 -0.00011 76 6 C 1S -0.70174 0.70080 -0.02984 -0.03145 0.02740 77 2S -0.03590 0.03523 -0.00173 -0.00168 0.00160 78 2PX -0.00005 -0.00002 0.00007 0.00003 -0.00003 79 2PY -0.00002 0.00002 0.00007 -0.00020 0.00017 80 2PZ -0.00019 -0.00015 -0.00005 0.00001 0.00004 81 3S 0.01679 -0.01323 0.00488 0.00323 -0.00363 82 3PX -0.00010 0.00047 -0.00101 -0.00024 0.00007 83 3PY 0.00163 -0.00070 -0.00111 0.00112 -0.00184 84 3PZ 0.00139 0.00023 0.00214 0.00017 -0.00049 85 4XX 0.00615 -0.00634 0.00009 0.00023 -0.00017 86 4YY 0.00625 -0.00643 0.00014 -0.00004 0.00008 87 4ZZ 0.00619 -0.00638 0.00000 0.00011 -0.00008 88 4XY 0.00002 0.00001 -0.00008 -0.00001 0.00003 89 4XZ -0.00008 0.00005 0.00015 0.00002 0.00001 90 4YZ 0.00001 0.00002 0.00008 0.00010 -0.00014 91 7 C 1S 0.00000 0.04706 0.98444 0.12173 0.00000 92 2S 0.00000 0.00209 0.04975 0.00598 0.00000 93 2PX 0.00000 -0.00007 0.00011 -0.00002 0.00000 94 2PY 0.00000 -0.00003 0.00006 -0.00016 0.00000 95 2PZ 0.00001 0.00000 0.00000 0.00000 -0.00016 96 3S 0.00000 0.00497 -0.02000 -0.00282 0.00000 97 3PX 0.00000 0.00089 -0.00131 -0.00005 0.00000 98 3PY 0.00000 0.00089 -0.00069 0.00046 0.00000 99 3PZ 0.00328 0.00000 0.00000 0.00000 -0.00000 100 4XX 0.00000 -0.00066 -0.00880 -0.00112 0.00000 101 4YY 0.00000 -0.00059 -0.00875 -0.00109 0.00000 102 4ZZ 0.00000 -0.00090 -0.00890 -0.00110 0.00000 103 4XY 0.00000 -0.00008 -0.00005 -0.00002 0.00000 104 4XZ -0.00017 0.00000 0.00000 0.00000 0.00007 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 106 8 H 1S 0.00000 -0.00015 0.00008 0.00007 0.00000 107 2S 0.00000 -0.00003 0.00270 0.00083 0.00000 108 9 H 1S 0.00000 -0.00027 0.00011 -0.00014 0.00000 109 2S 0.00000 0.00007 0.00270 0.00057 0.00000 110 10 H 1S -0.00009 0.00005 -0.00012 -0.00007 0.00003 111 2S -0.00148 0.00230 -0.00030 -0.00004 -0.00019 112 11 H 1S -0.00020 -0.00002 -0.00017 -0.00013 0.00021 113 2S -0.00228 0.00176 -0.00014 0.00024 -0.00037 114 12 H 1S -0.00000 -0.00007 0.00003 -0.00023 0.00027 115 2S -0.00072 0.00015 0.00009 0.00129 -0.00097 116 13 H 1S 0.00007 -0.00003 0.00000 -0.00003 -0.00001 117 2S 0.00037 0.00011 0.00006 0.00046 -0.00057 118 14 H 1S -0.00007 -0.00003 0.00000 -0.00003 0.00001 119 2S -0.00037 0.00011 0.00006 0.00046 0.00057 120 15 H 1S 0.00000 -0.00007 0.00003 -0.00023 -0.00027 121 2S 0.00072 0.00015 0.00009 0.00129 0.00097 122 16 H 1S 0.00020 -0.00002 -0.00017 -0.00013 -0.00021 123 2S 0.00228 0.00176 -0.00014 0.00024 0.00037 124 17 H 1S 0.00009 0.00005 -0.00012 -0.00007 -0.00003 125 2S 0.00148 0.00230 -0.00030 -0.00004 0.00019 6 7 8 9 10 O O O O O Eigenvalues -- -10.17840 -10.17808 -0.82039 -0.75731 -0.75630 1 1 C 1S 0.00250 0.00188 -0.08599 -0.09307 0.06911 2 2S 0.00016 0.00024 0.16156 0.17796 -0.13342 3 2PX -0.00002 -0.00001 -0.00966 0.00194 0.01924 4 2PY -0.00003 -0.00007 0.02138 0.04144 0.03840 5 2PZ 0.00004 -0.00005 -0.02300 0.02319 0.03683 6 3S -0.00110 -0.00233 0.12706 0.15012 -0.10726 7 3PX 0.00018 0.00006 0.00007 0.00400 0.00370 8 3PY -0.00030 -0.00094 0.00278 0.00509 0.01372 9 3PZ 0.00023 0.00055 -0.00464 0.00613 0.00627 10 4XX -0.00004 0.00001 -0.00188 -0.00188 -0.00092 11 4YY 0.00004 0.00007 0.00153 0.00402 0.00598 12 4ZZ -0.00001 0.00009 0.00087 -0.00394 -0.00424 13 4XY 0.00000 0.00000 0.00048 -0.00004 -0.00061 14 4XZ -0.00001 -0.00002 0.00154 -0.00135 -0.00246 15 4YZ 0.00003 0.00004 0.00112 0.00044 -0.00124 16 2 C 1S -0.10316 -0.09278 -0.08451 -0.11392 -0.04071 17 2S -0.00557 -0.00513 0.16193 0.22075 0.07946 18 2PX -0.00001 0.00001 -0.00243 -0.00119 0.00368 19 2PY -0.00019 -0.00014 -0.00223 -0.00790 0.08574 20 2PZ 0.00025 0.00019 -0.03865 -0.01875 -0.03188 21 3S 0.00488 0.00778 0.10626 0.16390 0.05912 22 3PX -0.00003 -0.00008 -0.00040 -0.00086 0.00087 23 3PY 0.00077 0.00026 -0.00181 -0.00635 0.01806 24 3PZ -0.00153 -0.00322 0.00090 0.00291 -0.00471 25 4XX 0.00085 0.00075 -0.00892 -0.01156 -0.00423 26 4YY 0.00077 0.00048 0.00414 0.00483 -0.00316 27 4ZZ 0.00082 0.00069 0.00096 -0.00012 0.00267 28 4XY 0.00001 0.00001 0.00053 0.00055 -0.00039 29 4XZ -0.00001 -0.00000 0.00041 0.00046 -0.00009 30 4YZ 0.00004 0.00009 -0.00099 -0.00033 -0.00642 31 3 C 1S 0.69432 0.69604 -0.08313 -0.05806 -0.10964 32 2S 0.03440 0.03506 0.15933 0.11458 0.21344 33 2PX -0.00001 -0.00001 -0.00025 0.00015 0.00171 34 2PY -0.00005 -0.00016 -0.03787 -0.04682 -0.00815 35 2PZ 0.00015 -0.00029 -0.00726 0.07334 -0.02671 36 3S -0.00800 -0.01700 0.10639 0.07466 0.14752 37 3PX 0.00000 0.00004 -0.00018 0.00058 0.00057 38 3PY 0.00085 0.00366 -0.00267 0.00482 0.00691 39 3PZ -0.00096 0.00264 -0.00225 0.01840 -0.00789 40 4XX -0.00680 -0.00651 -0.00906 -0.00553 -0.01149 41 4YY -0.00658 -0.00628 0.00158 0.00429 -0.00074 42 4ZZ -0.00677 -0.00590 0.00358 -0.00429 0.00568 43 4XY 0.00000 0.00001 0.00028 0.00016 0.00014 44 4XZ 0.00000 0.00000 0.00008 0.00007 0.00012 45 4YZ -0.00009 -0.00025 -0.00173 -0.00494 -0.00051 46 4 C 1S 0.69432 -0.69604 -0.08313 0.05806 -0.10964 47 2S 0.03440 -0.03506 0.15933 -0.11458 0.21344 48 2PX -0.00001 0.00001 -0.00025 -0.00015 0.00171 49 2PY -0.00005 0.00016 -0.03787 0.04682 -0.00815 50 2PZ -0.00015 -0.00029 0.00726 0.07334 0.02671 51 3S -0.00800 0.01700 0.10639 -0.07466 0.14752 52 3PX 0.00000 -0.00004 -0.00018 -0.00058 0.00057 53 3PY 0.00085 -0.00366 -0.00267 -0.00482 0.00691 54 3PZ 0.00096 0.00264 0.00225 0.01840 0.00789 55 4XX -0.00680 0.00651 -0.00906 0.00553 -0.01149 56 4YY -0.00658 0.00628 0.00158 -0.00429 -0.00074 57 4ZZ -0.00677 0.00590 0.00358 0.00429 0.00568 58 4XY 0.00000 -0.00001 0.00028 -0.00016 0.00014 59 4XZ -0.00000 0.00000 -0.00008 0.00007 -0.00012 60 4YZ 0.00009 -0.00025 0.00173 -0.00494 0.00051 61 5 C 1S -0.10316 0.09278 -0.08451 0.11392 -0.04071 62 2S -0.00557 0.00513 0.16193 -0.22075 0.07946 63 2PX -0.00001 -0.00001 -0.00243 0.00119 0.00368 64 2PY -0.00019 0.00014 -0.00223 0.00790 0.08574 65 2PZ -0.00025 0.00019 0.03865 -0.01875 0.03188 66 3S 0.00488 -0.00778 0.10626 -0.16390 0.05912 67 3PX -0.00003 0.00008 -0.00040 0.00086 0.00087 68 3PY 0.00077 -0.00026 -0.00181 0.00635 0.01806 69 3PZ 0.00153 -0.00322 -0.00090 0.00291 0.00471 70 4XX 0.00085 -0.00075 -0.00892 0.01156 -0.00423 71 4YY 0.00077 -0.00048 0.00414 -0.00483 -0.00316 72 4ZZ 0.00082 -0.00069 0.00096 0.00012 0.00267 73 4XY 0.00001 -0.00001 0.00053 -0.00055 -0.00039 74 4XZ 0.00001 -0.00000 -0.00041 0.00046 0.00009 75 4YZ -0.00004 0.00009 0.00099 -0.00033 0.00642 76 6 C 1S 0.00250 -0.00188 -0.08599 0.09307 0.06911 77 2S 0.00016 -0.00024 0.16156 -0.17796 -0.13342 78 2PX -0.00002 0.00001 -0.00966 -0.00194 0.01924 79 2PY -0.00003 0.00007 0.02138 -0.04144 0.03840 80 2PZ -0.00004 -0.00005 0.02300 0.02319 -0.03683 81 3S -0.00110 0.00233 0.12706 -0.15012 -0.10726 82 3PX 0.00018 -0.00006 0.00007 -0.00400 0.00370 83 3PY -0.00030 0.00094 0.00278 -0.00509 0.01372 84 3PZ -0.00023 0.00055 0.00464 0.00613 -0.00627 85 4XX -0.00004 -0.00001 -0.00188 0.00188 -0.00092 86 4YY 0.00004 -0.00007 0.00153 -0.00402 0.00598 87 4ZZ -0.00001 -0.00009 0.00087 0.00394 -0.00424 88 4XY 0.00000 -0.00000 0.00048 0.00004 -0.00061 89 4XZ 0.00001 -0.00002 -0.00154 -0.00135 0.00246 90 4YZ -0.00003 0.00004 -0.00112 0.00044 0.00124 91 7 C 1S 0.00021 0.00000 -0.08717 0.00000 0.11083 92 2S -0.00005 0.00000 0.16300 0.00000 -0.21196 93 2PX -0.00002 0.00000 0.02467 0.00000 -0.01925 94 2PY -0.00005 0.00000 0.02151 0.00000 0.00067 95 2PZ 0.00000 0.00010 0.00000 0.07457 0.00000 96 3S 0.00072 0.00000 0.12542 0.00000 -0.17623 97 3PX 0.00026 0.00000 0.00191 0.00000 0.00013 98 3PY 0.00029 0.00000 0.00522 0.00000 0.00442 99 3PZ 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0.00088 124 17 H 1S -0.00298 -0.00013 -0.00002 -0.00229 -0.00000 125 2S -0.00904 -0.00027 -0.00004 -0.00974 -0.00016 101 102 103 104 105 101 4YY 0.00191 102 4ZZ -0.00023 0.00168 103 4XY -0.00000 -0.00000 0.00057 104 4XZ -0.00000 -0.00000 0.00000 0.00080 105 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00049 106 8 H 1S 0.00785 -0.00108 0.00017 0.00000 0.00000 107 2S 0.00719 -0.00262 0.00005 -0.00000 0.00000 108 9 H 1S -0.00080 -0.00105 0.00196 0.00000 -0.00000 109 2S -0.00190 -0.00254 0.00042 0.00000 -0.00000 110 10 H 1S -0.00000 0.00013 0.00000 -0.00001 0.00000 111 2S -0.00015 0.00081 0.00000 -0.00005 0.00002 112 11 H 1S -0.00000 -0.00001 -0.00000 0.00006 -0.00000 113 2S -0.00014 -0.00038 -0.00000 0.00015 -0.00000 114 12 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 115 2S -0.00001 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 -0.00000 0.00000 -0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 120 15 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 121 2S -0.00001 0.00000 -0.00000 0.00000 -0.00000 122 16 H 1S -0.00000 -0.00001 -0.00000 0.00006 -0.00000 123 2S -0.00014 -0.00038 -0.00000 0.00015 -0.00000 124 17 H 1S -0.00000 0.00013 0.00000 -0.00001 0.00000 125 2S -0.00015 0.00081 0.00000 -0.00005 0.00002 106 107 108 109 110 106 8 H 1S 0.21621 107 2S 0.11708 0.16572 108 9 H 1S -0.00048 -0.00761 0.21380 109 2S -0.00735 -0.02140 0.11126 0.15527 110 10 H 1S -0.00002 -0.00076 -0.00001 -0.00043 0.21562 111 2S -0.00077 -0.00310 -0.00034 -0.00190 0.11527 112 11 H 1S -0.00001 -0.00042 0.00000 0.00040 -0.00045 113 2S -0.00052 -0.00224 0.00042 0.00471 -0.00753 114 12 H 1S -0.00000 -0.00000 0.00000 0.00001 -0.00002 115 2S -0.00000 -0.00018 0.00001 0.00016 -0.00100 116 13 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 117 2S 0.00000 0.00000 -0.00000 -0.00005 -0.00000 118 14 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 119 2S 0.00000 0.00000 -0.00000 -0.00005 0.00000 120 15 H 1S -0.00000 -0.00000 0.00000 0.00001 0.00000 121 2S -0.00000 -0.00018 0.00001 0.00016 0.00000 122 16 H 1S -0.00001 -0.00042 0.00000 0.00040 0.00000 123 2S -0.00052 -0.00224 0.00042 0.00471 0.00000 124 17 H 1S -0.00002 -0.00076 -0.00001 -0.00043 -0.00000 125 2S -0.00077 -0.00310 -0.00034 -0.00190 -0.00000 111 112 113 114 115 111 2S 0.16074 112 11 H 1S -0.00771 0.21356 113 2S -0.02318 0.11312 0.15920 114 12 H 1S -0.00102 0.00000 0.00021 0.21796 115 2S -0.00394 0.00022 0.00230 0.11640 0.16382 116 13 H 1S -0.00000 -0.00000 -0.00000 -0.00004 -0.00181 117 2S -0.00020 -0.00000 -0.00017 -0.00167 -0.00816 118 14 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 119 2S 0.00000 0.00000 0.00000 -0.00000 -0.00019 120 15 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 -0.00000 -0.00001 0.00000 0.00000 122 16 H 1S 0.00001 -0.00000 0.00020 -0.00000 -0.00000 123 2S 0.00011 0.00020 0.00273 0.00000 -0.00001 124 17 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00020 0.00001 0.00011 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.21942 117 2S 0.11912 0.17189 118 14 H 1S -0.00003 -0.00129 0.21942 119 2S -0.00129 -0.00586 0.11912 0.17189 120 15 H 1S -0.00000 -0.00000 -0.00004 -0.00167 0.21796 121 2S -0.00000 -0.00019 -0.00181 -0.00816 0.11640 122 16 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 123 2S 0.00000 0.00000 -0.00000 -0.00017 0.00021 124 17 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00002 125 2S 0.00000 0.00000 -0.00000 -0.00020 -0.00102 121 122 123 124 125 121 2S 0.16382 122 16 H 1S 0.00022 0.21356 123 2S 0.00230 0.11312 0.15920 124 17 H 1S -0.00100 -0.00045 -0.00753 0.21562 125 2S -0.00394 -0.00771 -0.02318 0.11527 0.16074 Gross orbital populations: 1 1 1 C 1S 1.99213 2 2S 0.68116 3 2PX 0.70800 4 2PY 0.69908 5 2PZ 0.70663 6 3S 0.59220 7 3PX 0.31741 8 3PY 0.29381 9 3PZ 0.27916 10 4XX 0.00459 11 4YY -0.00112 12 4ZZ 0.00023 13 4XY 0.00805 14 4XZ 0.00650 15 4YZ 0.00870 16 2 C 1S 1.99187 17 2S 0.70907 18 2PX 0.56029 19 2PY 0.73920 20 2PZ 0.74522 21 3S 0.52033 22 3PX 0.42696 23 3PY 0.16563 24 3PZ 0.25112 25 4XX -0.02448 26 4YY 0.00233 27 4ZZ 0.01185 28 4XY 0.00630 29 4XZ 0.00189 30 4YZ 0.01024 31 3 C 1S 1.99184 32 2S 0.70869 33 2PX 0.57603 34 2PY 0.75365 35 2PZ 0.73671 36 3S 0.49857 37 3PX 0.44035 38 3PY 0.21782 39 3PZ 0.18938 40 4XX -0.02447 41 4YY 0.00979 42 4ZZ 0.00322 43 4XY 0.00242 44 4XZ 0.00587 45 4YZ 0.01182 46 4 C 1S 1.99184 47 2S 0.70869 48 2PX 0.57603 49 2PY 0.75365 50 2PZ 0.73671 51 3S 0.49857 52 3PX 0.44035 53 3PY 0.21782 54 3PZ 0.18938 55 4XX -0.02447 56 4YY 0.00979 57 4ZZ 0.00322 58 4XY 0.00242 59 4XZ 0.00587 60 4YZ 0.01182 61 5 C 1S 1.99187 62 2S 0.70907 63 2PX 0.56029 64 2PY 0.73920 65 2PZ 0.74522 66 3S 0.52033 67 3PX 0.42696 68 3PY 0.16563 69 3PZ 0.25112 70 4XX -0.02448 71 4YY 0.00233 72 4ZZ 0.01185 73 4XY 0.00630 74 4XZ 0.00189 75 4YZ 0.01024 76 6 C 1S 1.99213 77 2S 0.68116 78 2PX 0.70800 79 2PY 0.69908 80 2PZ 0.70663 81 3S 0.59220 82 3PX 0.31741 83 3PY 0.29381 84 3PZ 0.27916 85 4XX 0.00459 86 4YY -0.00112 87 4ZZ 0.00023 88 4XY 0.00805 89 4XZ 0.00650 90 4YZ 0.00870 91 7 C 1S 1.99207 92 2S 0.67969 93 2PX 0.70379 94 2PY 0.71356 95 2PZ 0.68611 96 3S 0.59443 97 3PX 0.31267 98 3PY 0.31242 99 3PZ 0.24292 100 4XX 0.00427 101 4YY 0.00799 102 4ZZ -0.00308 103 4XY 0.00434 104 4XZ 0.00758 105 4YZ 0.00463 106 8 H 1S 0.53255 107 2S 0.33738 108 9 H 1S 0.52928 109 2S 0.32325 110 10 H 1S 0.53038 111 2S 0.33013 112 11 H 1S 0.52580 113 2S 0.32480 114 12 H 1S 0.53439 115 2S 0.34322 116 13 H 1S 0.53619 117 2S 0.34613 118 14 H 1S 0.53619 119 2S 0.34613 120 15 H 1S 0.53439 121 2S 0.34322 122 16 H 1S 0.52580 123 2S 0.32480 124 17 H 1S 0.53038 125 2S 0.33013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.042189 0.372288 -0.039145 -0.011347 0.000339 -0.039908 2 C 0.372288 4.933418 0.658145 -0.037384 -0.016827 0.000339 3 C -0.039145 0.658145 4.840522 0.428289 -0.037384 -0.011347 4 C -0.011347 -0.037384 0.428289 4.840522 0.658145 -0.039145 5 C 0.000339 -0.016827 -0.037384 0.658145 4.933418 0.372288 6 C -0.039908 0.000339 -0.011347 -0.039145 0.372288 5.042189 7 C 0.369990 -0.036991 -0.003980 -0.003980 -0.036991 0.369990 8 H -0.033540 0.004890 0.000040 0.000040 0.004890 -0.033540 9 H -0.040936 -0.005628 0.001910 0.001910 -0.005628 -0.040936 10 H 0.005015 -0.000085 -0.000053 0.003993 -0.030989 0.362221 11 H -0.006336 -0.000032 0.001062 -0.004331 -0.037145 0.365937 12 H -0.000129 -0.000109 0.006139 -0.030406 0.355207 -0.056900 13 H -0.000082 0.006801 -0.046377 0.354609 -0.048072 0.006876 14 H 0.006876 -0.048072 0.354609 -0.046377 0.006801 -0.000082 15 H -0.056900 0.355207 -0.030406 0.006139 -0.000109 -0.000129 16 H 0.365937 -0.037145 -0.004331 0.001062 -0.000032 -0.006336 17 H 0.362221 -0.030989 0.003993 -0.000053 -0.000085 0.005015 7 8 9 10 11 12 1 C 0.369990 -0.033540 -0.040936 0.005015 -0.006336 -0.000129 2 C -0.036991 0.004890 -0.005628 -0.000085 -0.000032 -0.000109 3 C -0.003980 0.000040 0.001910 -0.000053 0.001062 0.006139 4 C -0.003980 0.000040 0.001910 0.003993 -0.004331 -0.030406 5 C -0.036991 0.004890 -0.005628 -0.030989 -0.037145 0.355207 6 C 0.369990 -0.033540 -0.040936 0.362221 0.365937 -0.056900 7 C 4.993682 0.363941 0.381131 -0.034021 -0.036848 0.004371 8 H 0.363941 0.616076 -0.036835 -0.004647 -0.003188 -0.000188 9 H 0.381131 -0.036835 0.591580 -0.002672 0.005528 0.000173 10 H -0.034021 -0.004647 -0.002672 0.606892 -0.038864 -0.005990 11 H -0.036848 -0.003188 0.005528 -0.038864 0.599003 0.002739 12 H 0.004371 -0.000188 0.000173 -0.005990 0.002739 0.614576 13 H -0.000198 0.000004 -0.000052 -0.000202 -0.000175 -0.011677 14 H -0.000198 0.000004 -0.000052 0.000002 0.000000 -0.000202 15 H 0.004371 -0.000188 0.000173 0.000004 -0.000005 0.000004 16 H -0.036848 -0.003188 0.005528 0.000119 0.003135 -0.000005 17 H -0.034021 -0.004647 -0.002672 -0.000211 0.000119 0.000004 13 14 15 16 17 1 C -0.000082 0.006876 -0.056900 0.365937 0.362221 2 C 0.006801 -0.048072 0.355207 -0.037145 -0.030989 3 C -0.046377 0.354609 -0.030406 -0.004331 0.003993 4 C 0.354609 -0.046377 0.006139 0.001062 -0.000053 5 C -0.048072 0.006801 -0.000109 -0.000032 -0.000085 6 C 0.006876 -0.000082 -0.000129 -0.006336 0.005015 7 C -0.000198 -0.000198 0.004371 -0.036848 -0.034021 8 H 0.000004 0.000004 -0.000188 -0.003188 -0.004647 9 H -0.000052 -0.000052 0.000173 0.005528 -0.002672 10 H -0.000202 0.000002 0.000004 0.000119 -0.000211 11 H -0.000175 0.000000 -0.000005 0.003135 0.000119 12 H -0.011677 -0.000202 0.000004 -0.000005 0.000004 13 H 0.629538 -0.008475 -0.000202 0.000000 0.000002 14 H -0.008475 0.629538 -0.011677 -0.000175 -0.000202 15 H -0.000202 -0.011677 0.614576 0.002739 -0.005990 16 H 0.000000 -0.000175 0.002739 0.599003 -0.038864 17 H 0.000002 -0.000202 -0.005990 -0.038864 0.606892 Mulliken charges: 1 1 C -0.296533 2 C -0.117825 3 C -0.121685 4 C -0.121685 5 C -0.117825 6 C -0.296533 7 C -0.263399 8 H 0.130077 9 H 0.147479 10 H 0.139488 11 H 0.149402 12 H 0.122392 13 H 0.117682 14 H 0.117682 15 H 0.122392 16 H 0.149402 17 H 0.139488 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007644 2 C 0.004568 3 C -0.004003 4 C -0.004003 5 C 0.004568 6 C -0.007644 7 C 0.014158 Electronic spatial extent (au): = 733.4099 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0094 Y= -0.6323 Z= -0.0000 Tot= 0.6323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1927 YY= -41.0630 ZZ= -40.8465 XY= -0.0346 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8253 YY= 1.3044 ZZ= 1.5209 XY= -0.0346 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7578 YYY= 3.8433 ZZZ= -0.0000 XYY= 0.6689 XXY= -3.8607 XXZ= -0.0000 XZZ= -0.1128 YZZ= 0.0310 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.1313 YYYY= -431.3357 ZZZZ= -445.2960 XXXY= -27.7400 XXXZ= 0.0000 YYYX= -23.2433 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -93.5856 XXZZ= -97.6188 YYZZ= -149.0219 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.3086 N-N= 2.864881648854D+02 E-N=-1.203521332665D+03 KE= 2.699798629896D+02 Symmetry A' KE= 1.539551897387D+02 Symmetry A" KE= 1.160246732510D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184316 15.886028 2 O -10.184312 15.883215 3 O -10.181204 15.885306 4 O -10.181133 15.879227 5 O -10.181132 15.879878 6 O -10.178397 15.878685 7 O -10.178077 15.886659 8 O -0.820389 1.395322 9 O -0.757310 1.502295 10 O -0.756303 1.481672 11 O -0.656036 1.487085 12 O -0.632017 1.408597 13 O -0.546968 1.322679 14 O -0.492934 0.909807 15 O -0.488731 1.356389 16 O -0.455611 1.037463 17 O -0.423384 1.116845 18 O -0.412695 1.105097 19 O -0.408885 1.030779 20 O -0.373977 1.302188 21 O -0.345527 1.350354 22 O -0.343256 1.124215 23 O -0.321267 1.338452 24 O -0.311223 1.295122 25 O -0.292685 1.069000 26 O -0.208360 1.177573 27 V -0.018877 1.260950 28 V 0.081309 0.881668 29 V 0.105293 1.468494 30 V 0.123760 0.936266 31 V 0.129972 0.952091 32 V 0.145273 0.916786 33 V 0.162112 1.089287 34 V 0.162953 1.133999 35 V 0.180885 0.967854 36 V 0.196816 1.040398 37 V 0.209865 1.306914 38 V 0.210024 1.197014 39 V 0.219540 1.513518 40 V 0.234570 1.712880 41 V 0.290702 1.618238 42 V 0.291697 1.593393 43 V 0.382785 1.579467 44 V 0.385241 1.763871 45 V 0.479289 1.642696 46 V 0.483683 1.585794 47 V 0.521016 1.885838 48 V 0.530591 1.660434 49 V 0.578672 1.923189 50 V 0.581772 2.128173 51 V 0.595284 2.376228 52 V 0.609309 2.044168 53 V 0.611283 2.469356 54 V 0.632708 2.028856 55 V 0.653726 1.896719 56 V 0.660088 2.176867 57 V 0.682516 2.240557 58 V 0.701530 2.448049 59 V 0.725330 2.115663 60 V 0.750322 2.304905 61 V 0.798225 2.579771 62 V 0.843885 2.589521 63 V 0.859621 2.792619 64 V 0.860641 2.662874 65 V 0.869621 2.785398 66 V 0.879832 2.551581 67 V 0.895420 2.588384 68 V 0.896731 2.501809 69 V 0.913249 2.663686 70 V 0.928981 2.442930 71 V 0.946433 2.559431 72 V 0.972292 2.737239 73 V 0.980746 2.432674 74 V 1.007097 2.405919 75 V 1.081920 2.200526 76 V 1.082639 2.213598 77 V 1.091762 2.349474 78 V 1.195762 2.219718 79 V 1.200120 2.188754 80 V 1.306324 2.437058 81 V 1.376372 2.518293 82 V 1.456033 2.570354 83 V 1.497267 2.626065 84 V 1.512905 2.671794 85 V 1.515893 2.661919 86 V 1.597254 2.718630 87 V 1.622685 2.769745 88 V 1.664626 2.698076 89 V 1.724618 3.080249 90 V 1.773121 3.153563 91 V 1.802859 2.916764 92 V 1.852230 3.074949 93 V 1.889656 3.108265 94 V 1.923136 3.134218 95 V 1.931307 3.273277 96 V 1.978105 3.365335 97 V 1.999833 3.416198 98 V 2.014873 3.401667 99 V 2.076127 3.345033 100 V 2.160108 3.504633 101 V 2.160683 3.512097 102 V 2.188575 3.380613 103 V 2.198098 3.647030 104 V 2.301369 3.646107 105 V 2.335371 3.729702 106 V 2.352593 3.775785 107 V 2.361942 3.725590 108 V 2.379782 3.739001 109 V 2.471111 3.822464 110 V 2.537063 4.163124 111 V 2.598725 4.263062 112 V 2.604766 3.987974 113 V 2.628401 3.927523 114 V 2.705270 4.260985 115 V 2.758419 4.459820 116 V 2.844023 4.636558 117 V 2.948518 4.780072 118 V 3.214570 5.294867 119 V 4.069732 10.152154 120 V 4.167534 10.201282 121 V 4.169419 10.212204 122 V 4.300599 10.205191 123 V 4.382297 10.362083 124 V 4.530453 10.315781 125 V 4.661705 10.281635 Total kinetic energy from orbitals= 2.699798629896D+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: C7H10 Storage needed: 47884 in NPA, 63179 in NBO ( 104855985 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99929 -10.04742 2 C 1 S Val( 2S) 1.03546 -0.22793 3 C 1 S Ryd( 3S) 0.00073 1.40822 4 C 1 S Ryd( 4S) 0.00002 4.31782 5 C 1 px Val( 2p) 1.20996 -0.07710 6 C 1 px Ryd( 3p) 0.00179 0.77295 7 C 1 py Val( 2p) 1.10198 -0.06628 8 C 1 py Ryd( 3p) 0.00160 0.62888 9 C 1 pz Val( 2p) 1.13677 -0.07217 10 C 1 pz Ryd( 3p) 0.00370 0.75685 11 C 1 dxy Ryd( 3d) 0.00075 2.01018 12 C 1 dxz Ryd( 3d) 0.00059 2.12682 13 C 1 dyz Ryd( 3d) 0.00067 2.09761 14 C 1 dx2y2 Ryd( 3d) 0.00084 2.20831 15 C 1 dz2 Ryd( 3d) 0.00078 2.16266 16 C 2 S Cor( 1S) 1.99908 -10.03681 17 C 2 S Val( 2S) 0.96491 -0.16554 18 C 2 S Ryd( 3S) 0.00103 1.07939 19 C 2 S Ryd( 4S) 0.00005 4.13569 20 C 2 px Val( 2p) 0.98593 -0.08938 21 C 2 px Ryd( 3p) 0.00230 0.64366 22 C 2 py Val( 2p) 1.04581 -0.01450 23 C 2 py Ryd( 3p) 0.00365 0.77755 24 C 2 pz Val( 2p) 1.18031 -0.03615 25 C 2 pz Ryd( 3p) 0.00436 0.97390 26 C 2 dxy Ryd( 3d) 0.00063 1.98247 27 C 2 dxz Ryd( 3d) 0.00026 1.83416 28 C 2 dyz Ryd( 3d) 0.00068 2.36755 29 C 2 dx2y2 Ryd( 3d) 0.00044 2.34408 30 C 2 dz2 Ryd( 3d) 0.00089 2.26126 31 C 3 S Cor( 1S) 1.99905 -10.03170 32 C 3 S Val( 2S) 0.96102 -0.15563 33 C 3 S Ryd( 3S) 0.00090 1.17813 34 C 3 S Ryd( 4S) 0.00003 4.02673 35 C 3 px Val( 2p) 1.02890 -0.08791 36 C 3 px Ryd( 3p) 0.00068 0.64700 37 C 3 py Val( 2p) 1.18731 -0.04093 38 C 3 py Ryd( 3p) 0.00568 1.04324 39 C 3 pz Val( 2p) 1.07842 -0.01756 40 C 3 pz Ryd( 3p) 0.00411 0.82426 41 C 3 dxy Ryd( 3d) 0.00032 1.84320 42 C 3 dxz Ryd( 3d) 0.00055 1.93130 43 C 3 dyz Ryd( 3d) 0.00071 2.42729 44 C 3 dx2y2 Ryd( 3d) 0.00061 2.21238 45 C 3 dz2 Ryd( 3d) 0.00064 2.42490 46 C 4 S Cor( 1S) 1.99905 -10.03170 47 C 4 S Val( 2S) 0.96102 -0.15563 48 C 4 S Ryd( 3S) 0.00090 1.17813 49 C 4 S Ryd( 4S) 0.00003 4.02673 50 C 4 px Val( 2p) 1.02890 -0.08791 51 C 4 px Ryd( 3p) 0.00068 0.64700 52 C 4 py Val( 2p) 1.18731 -0.04093 53 C 4 py Ryd( 3p) 0.00568 1.04324 54 C 4 pz Val( 2p) 1.07842 -0.01756 55 C 4 pz Ryd( 3p) 0.00411 0.82426 56 C 4 dxy Ryd( 3d) 0.00032 1.84320 57 C 4 dxz Ryd( 3d) 0.00055 1.93130 58 C 4 dyz Ryd( 3d) 0.00071 2.42729 59 C 4 dx2y2 Ryd( 3d) 0.00061 2.21238 60 C 4 dz2 Ryd( 3d) 0.00064 2.42490 61 C 5 S Cor( 1S) 1.99908 -10.03681 62 C 5 S Val( 2S) 0.96491 -0.16554 63 C 5 S Ryd( 3S) 0.00103 1.07939 64 C 5 S Ryd( 4S) 0.00005 4.13569 65 C 5 px Val( 2p) 0.98593 -0.08938 66 C 5 px Ryd( 3p) 0.00230 0.64366 67 C 5 py Val( 2p) 1.04581 -0.01450 68 C 5 py Ryd( 3p) 0.00365 0.77755 69 C 5 pz Val( 2p) 1.18031 -0.03615 70 C 5 pz Ryd( 3p) 0.00436 0.97390 71 C 5 dxy Ryd( 3d) 0.00063 1.98247 72 C 5 dxz Ryd( 3d) 0.00026 1.83416 73 C 5 dyz Ryd( 3d) 0.00068 2.36755 74 C 5 dx2y2 Ryd( 3d) 0.00044 2.34408 75 C 5 dz2 Ryd( 3d) 0.00089 2.26126 76 C 6 S Cor( 1S) 1.99929 -10.04742 77 C 6 S Val( 2S) 1.03546 -0.22793 78 C 6 S Ryd( 3S) 0.00073 1.40822 79 C 6 S Ryd( 4S) 0.00002 4.31782 80 C 6 px Val( 2p) 1.20996 -0.07710 81 C 6 px Ryd( 3p) 0.00179 0.77295 82 C 6 py Val( 2p) 1.10198 -0.06628 83 C 6 py Ryd( 3p) 0.00160 0.62888 84 C 6 pz Val( 2p) 1.13677 -0.07217 85 C 6 pz Ryd( 3p) 0.00370 0.75685 86 C 6 dxy Ryd( 3d) 0.00075 2.01018 87 C 6 dxz Ryd( 3d) 0.00059 2.12682 88 C 6 dyz Ryd( 3d) 0.00067 2.09761 89 C 6 dx2y2 Ryd( 3d) 0.00084 2.20831 90 C 6 dz2 Ryd( 3d) 0.00078 2.16266 91 C 7 S Cor( 1S) 1.99933 -10.04628 92 C 7 S Val( 2S) 1.03169 -0.22695 93 C 7 S Ryd( 3S) 0.00067 1.37593 94 C 7 S Ryd( 4S) 0.00002 4.29231 95 C 7 px Val( 2p) 1.17143 -0.07073 96 C 7 px Ryd( 3p) 0.00151 0.69301 97 C 7 py Val( 2p) 1.21678 -0.07616 98 C 7 py Ryd( 3p) 0.00395 0.85324 99 C 7 pz Val( 2p) 1.02327 -0.05663 100 C 7 pz Ryd( 3p) 0.00145 0.63068 101 C 7 dxy Ryd( 3d) 0.00042 1.99240 102 C 7 dxz Ryd( 3d) 0.00059 2.17075 103 C 7 dyz Ryd( 3d) 0.00037 1.98374 104 C 7 dx2y2 Ryd( 3d) 0.00115 2.17335 105 C 7 dz2 Ryd( 3d) 0.00097 2.21445 106 H 8 S Val( 1S) 0.76115 0.09385 107 H 8 S Ryd( 2S) 0.00134 0.65953 108 H 9 S Val( 1S) 0.76067 0.10004 109 H 9 S Ryd( 2S) 0.00170 0.66536 110 H 10 S Val( 1S) 0.75365 0.09068 111 H 10 S Ryd( 2S) 0.00130 0.66117 112 H 11 S Val( 1S) 0.75447 0.08623 113 H 11 S Ryd( 2S) 0.00157 0.67184 114 H 12 S Val( 1S) 0.77471 0.09719 115 H 12 S Ryd( 2S) 0.00110 0.60784 116 H 13 S Val( 1S) 0.76858 0.09975 117 H 13 S Ryd( 2S) 0.00121 0.60606 118 H 14 S Val( 1S) 0.76858 0.09975 119 H 14 S Ryd( 2S) 0.00121 0.60606 120 H 15 S Val( 1S) 0.77471 0.09719 121 H 15 S Ryd( 2S) 0.00110 0.60784 122 H 16 S Val( 1S) 0.75447 0.08623 123 H 16 S Ryd( 2S) 0.00157 0.67184 124 H 17 S Val( 1S) 0.75365 0.09068 125 H 17 S Ryd( 2S) 0.00130 0.66117 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49493 1.99929 4.48417 0.01147 6.49493 C 2 -0.19034 1.99908 4.17697 0.01429 6.19034 C 3 -0.26893 1.99905 4.25566 0.01423 6.26893 C 4 -0.26893 1.99905 4.25566 0.01423 6.26893 C 5 -0.19034 1.99908 4.17697 0.01429 6.19034 C 6 -0.49493 1.99929 4.48417 0.01147 6.49493 C 7 -0.45360 1.99933 4.44317 0.01110 6.45360 H 8 0.23751 0.00000 0.76115 0.00134 0.76249 H 9 0.23763 0.00000 0.76067 0.00170 0.76237 H 10 0.24505 0.00000 0.75365 0.00130 0.75495 H 11 0.24396 0.00000 0.75447 0.00157 0.75604 H 12 0.22419 0.00000 0.77471 0.00110 0.77581 H 13 0.23022 0.00000 0.76858 0.00121 0.76978 H 14 0.23022 0.00000 0.76858 0.00121 0.76978 H 15 0.22419 0.00000 0.77471 0.00110 0.77581 H 16 0.24396 0.00000 0.75447 0.00157 0.75604 H 17 0.24505 0.00000 0.75365 0.00130 0.75495 ======================================================================= * Total * 0.00000 13.99415 37.90139 0.10446 52.00000 Natural Population -------------------------------------------------------- Core 13.99415 ( 99.9582% of 14) Valence 37.90139 ( 99.7405% of 38) Natural Minimal Basis 51.89554 ( 99.7991% of 52) Natural Rydberg Basis 0.10446 ( 0.2009% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.45)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.21)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.29)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.29)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.21)3p( 0.01) C 6 [core]2S( 1.04)2p( 3.45)3p( 0.01) C 7 [core]2S( 1.03)2p( 3.41)3p( 0.01) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.75) H 11 1S( 0.75) H 12 1S( 0.77) H 13 1S( 0.77) H 14 1S( 0.77) H 15 1S( 0.77) H 16 1S( 0.75) H 17 1S( 0.75) 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 51.47120 0.52880 7 19 0 0 0 0 0.12 2(2) 1.90 51.47120 0.52880 7 19 0 0 0 0 0.12 3(1) 1.80 51.47120 0.52880 7 19 0 0 0 0 0.12 4(2) 1.80 51.47120 0.52880 7 19 0 0 0 0 0.12 5(1) 1.70 51.47120 0.52880 7 19 0 0 0 0 0.12 6(2) 1.70 51.47120 0.52880 7 19 0 0 0 0 0.12 7(1) 1.60 51.47120 0.52880 7 19 0 0 0 0 0.12 8(2) 1.60 51.47120 0.52880 7 19 0 0 0 0 0.12 9(1) 1.50 51.47120 0.52880 7 19 0 0 0 0 0.12 10(2) 1.50 51.47120 0.52880 7 19 0 0 0 0 0.12 11(1) 1.90 51.47120 0.52880 7 19 0 0 0 0 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99416 ( 99.958% of 14) Valence Lewis 37.47703 ( 98.624% of 38) ================== ============================ Total Lewis 51.47120 ( 98.983% of 52) ----------------------------------------------------- Valence non-Lewis 0.45361 ( 0.872% of 52) Rydberg non-Lewis 0.07519 ( 0.145% of 52) ================== ============================ Total non-Lewis 0.52880 ( 1.017% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98376) BD ( 1) C 1 - C 2 ( 50.79%) 0.7127* C 1 s( 27.68%)p 2.61( 72.27%)d 0.00( 0.05%) 0.0002 0.5260 -0.0126 0.0005 0.0207 0.0060 0.8381 0.0093 0.1392 0.0192 0.0015 -0.0002 0.0067 -0.0178 -0.0103 ( 49.21%) 0.7015* C 2 s( 33.25%)p 2.01( 66.71%)d 0.00( 0.04%) -0.0001 0.5767 -0.0006 0.0005 -0.0226 0.0020 -0.7944 -0.0119 -0.1867 0.0222 0.0012 0.0003 0.0076 -0.0166 -0.0065 2. (1.98372) BD ( 1) C 1 - C 7 ( 50.42%) 0.7100* C 1 s( 27.71%)p 2.61( 72.26%)d 0.00( 0.04%) 0.0001 0.5263 -0.0075 0.0013 -0.3847 -0.0086 -0.1992 -0.0174 -0.7311 0.0054 0.0031 0.0123 0.0069 0.0027 0.0118 ( 49.58%) 0.7042* C 7 s( 27.08%)p 2.69( 72.88%)d 0.00( 0.04%) 0.0002 0.5203 -0.0090 0.0012 0.4097 -0.0036 0.2470 -0.0129 0.7067 0.0156 0.0047 0.0143 0.0085 0.0023 0.0103 3. (1.96740) BD ( 1) C 1 - H 16 ( 62.20%) 0.7887* C 1 s( 22.29%)p 3.48( 77.64%)d 0.00( 0.06%) -0.0001 0.4721 0.0096 -0.0008 0.8227 -0.0069 -0.3151 -0.0040 -0.0073 0.0107 -0.0140 0.0010 -0.0005 0.0170 -0.0126 ( 37.80%) 0.6148* H 16 s(100.00%) 1.0000 0.0030 4. (1.97496) BD ( 1) C 1 - H 17 ( 62.16%) 0.7884* C 1 s( 22.33%)p 3.47( 77.60%)d 0.00( 0.07%) -0.0001 0.4725 0.0072 -0.0008 -0.4167 0.0134 -0.3966 -0.0013 0.6670 -0.0078 0.0080 -0.0163 -0.0156 0.0006 0.0102 ( 37.84%) 0.6151* H 17 s(100.00%) 1.0000 0.0014 5. (1.98504) BD ( 1) C 2 - C 3 ( 49.62%) 0.7044* C 2 s( 38.74%)p 1.58( 61.22%)d 0.00( 0.04%) 0.0000 0.6222 -0.0163 0.0019 -0.0188 0.0019 0.5758 0.0355 -0.5283 -0.0027 -0.0004 0.0003 -0.0166 -0.0096 0.0051 ( 50.38%) 0.7098* C 3 s( 38.79%)p 1.58( 61.17%)d 0.00( 0.04%) -0.0000 0.6226 -0.0158 0.0001 -0.0202 0.0008 -0.6202 -0.0067 0.4751 0.0309 0.0004 -0.0003 -0.0150 -0.0113 0.0009 6. (1.91723) BD ( 2) C 2 - C 3 ( 48.82%) 0.6987* C 2 s( 0.01%)p99.99( 99.93%)d 5.87( 0.06%) -0.0000 0.0097 -0.0037 -0.0004 0.9986 -0.0220 -0.0126 0.0007 -0.0378 -0.0020 0.0193 -0.0159 -0.0009 -0.0000 0.0012 ( 51.18%) 0.7154* C 3 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0084 -0.0010 -0.0001 0.9990 -0.0187 -0.0320 -0.0007 -0.0103 0.0008 -0.0179 0.0124 -0.0002 -0.0007 -0.0007 7. (1.97833) BD ( 1) C 2 - H 15 ( 61.21%) 0.7824* C 2 s( 27.98%)p 2.57( 71.96%)d 0.00( 0.06%) -0.0004 0.5288 0.0143 -0.0021 0.0286 -0.0009 0.1885 -0.0022 0.8265 -0.0103 0.0003 0.0018 0.0102 -0.0021 0.0226 ( 38.79%) 0.6228* H 15 s(100.00%) 1.0000 0.0016 8. (1.98043) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 33.91%)p 1.95( 66.05%)d 0.00( 0.04%) -0.0001 0.5823 -0.0031 0.0008 -0.0144 0.0008 -0.0371 0.0241 -0.8113 -0.0122 0.0001 0.0004 0.0016 -0.0020 0.0200 ( 50.00%) 0.7071* C 4 s( 33.91%)p 1.95( 66.05%)d 0.00( 0.04%) -0.0001 0.5823 -0.0031 0.0008 -0.0144 0.0008 -0.0371 0.0241 0.8113 0.0122 0.0001 -0.0004 -0.0016 -0.0020 0.0200 9. (1.97737) BD ( 1) C 3 - H 14 ( 61.49%) 0.7841* C 3 s( 27.29%)p 2.66( 72.65%)d 0.00( 0.06%) -0.0004 0.5221 0.0166 -0.0009 0.0242 -0.0010 0.7819 -0.0136 0.3381 -0.0046 0.0012 0.0005 0.0149 -0.0188 -0.0054 ( 38.51%) 0.6206* H 14 s(100.00%) 1.0000 0.0013 10. (1.98504) BD ( 1) C 4 - C 5 ( 50.38%) 0.7098* C 4 s( 38.79%)p 1.58( 61.17%)d 0.00( 0.04%) -0.0000 0.6226 -0.0158 0.0001 -0.0202 0.0008 -0.6202 -0.0067 -0.4751 -0.0309 0.0004 0.0003 0.0150 -0.0113 0.0009 ( 49.62%) 0.7044* C 5 s( 38.74%)p 1.58( 61.22%)d 0.00( 0.04%) 0.0000 0.6222 -0.0163 0.0019 -0.0188 0.0019 0.5758 0.0355 0.5283 0.0027 -0.0004 -0.0003 0.0166 -0.0096 0.0051 11. (1.91723) BD ( 2) C 4 - C 5 ( 51.18%) 0.7154* C 4 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0084 -0.0010 -0.0001 0.9990 -0.0187 -0.0320 -0.0007 0.0103 -0.0008 -0.0179 -0.0124 0.0002 -0.0007 -0.0007 ( 48.82%) 0.6987* C 5 s( 0.01%)p99.99( 99.93%)d 5.87( 0.06%) -0.0000 0.0097 -0.0037 -0.0004 0.9986 -0.0220 -0.0126 0.0007 0.0378 0.0020 0.0193 0.0159 0.0009 -0.0000 0.0012 12. (1.97737) BD ( 1) C 4 - H 13 ( 61.49%) 0.7841* C 4 s( 27.29%)p 2.66( 72.65%)d 0.00( 0.06%) -0.0004 0.5221 0.0166 -0.0009 0.0242 -0.0010 0.7819 -0.0136 -0.3381 0.0046 0.0012 -0.0005 -0.0149 -0.0188 -0.0054 ( 38.51%) 0.6206* H 13 s(100.00%) 1.0000 0.0013 13. (1.98376) BD ( 1) C 5 - C 6 ( 49.21%) 0.7015* C 5 s( 33.25%)p 2.01( 66.71%)d 0.00( 0.04%) -0.0001 0.5767 -0.0006 0.0005 -0.0226 0.0020 -0.7944 -0.0119 0.1867 -0.0222 0.0012 -0.0003 -0.0076 -0.0166 -0.0065 ( 50.79%) 0.7127* C 6 s( 27.68%)p 2.61( 72.27%)d 0.00( 0.05%) 0.0002 0.5260 -0.0126 0.0005 0.0207 0.0060 0.8381 0.0093 -0.1392 -0.0192 0.0015 0.0002 -0.0067 -0.0178 -0.0103 14. (1.97833) BD ( 1) C 5 - H 12 ( 61.21%) 0.7824* C 5 s( 27.98%)p 2.57( 71.96%)d 0.00( 0.06%) 0.0004 -0.5288 -0.0143 0.0021 -0.0286 0.0009 -0.1885 0.0022 0.8265 -0.0103 -0.0003 0.0018 0.0102 0.0021 -0.0226 ( 38.79%) 0.6228* H 12 s(100.00%) -1.0000 -0.0016 15. (1.98372) BD ( 1) C 6 - C 7 ( 50.42%) 0.7100* C 6 s( 27.71%)p 2.61( 72.26%)d 0.00( 0.04%) 0.0001 0.5263 -0.0075 0.0013 -0.3847 -0.0086 -0.1992 -0.0174 0.7311 -0.0054 0.0031 -0.0123 -0.0069 0.0027 0.0118 ( 49.58%) 0.7042* C 7 s( 27.08%)p 2.69( 72.88%)d 0.00( 0.04%) 0.0002 0.5203 -0.0090 0.0012 0.4097 -0.0036 0.2470 -0.0129 -0.7067 -0.0156 0.0047 -0.0143 -0.0085 0.0023 0.0103 16. (1.97496) BD ( 1) C 6 - H 10 ( 62.16%) 0.7884* C 6 s( 22.33%)p 3.47( 77.60%)d 0.00( 0.07%) -0.0001 0.4725 0.0072 -0.0008 -0.4167 0.0134 -0.3966 -0.0013 -0.6670 0.0078 0.0080 0.0163 0.0156 0.0006 0.0102 ( 37.84%) 0.6151* H 10 s(100.00%) 1.0000 0.0014 17. (1.96740) BD ( 1) C 6 - H 11 ( 62.20%) 0.7887* C 6 s( 22.29%)p 3.48( 77.64%)d 0.00( 0.06%) -0.0001 0.4721 0.0096 -0.0008 0.8227 -0.0069 -0.3151 -0.0040 0.0073 -0.0107 -0.0140 -0.0010 0.0005 0.0170 -0.0126 ( 37.80%) 0.6148* H 11 s(100.00%) 1.0000 0.0030 18. (1.97936) BD ( 1) C 7 - H 8 ( 61.84%) 0.7864* C 7 s( 22.81%)p 3.38( 77.12%)d 0.00( 0.07%) 0.0001 -0.4776 -0.0059 0.0010 0.0785 0.0136 0.8745 -0.0123 -0.0000 -0.0000 -0.0033 -0.0000 -0.0000 0.0225 0.0133 ( 38.16%) 0.6177* H 8 s(100.00%) -1.0000 -0.0014 19. (1.98160) BD ( 1) C 7 - H 9 ( 62.05%) 0.7877* C 7 s( 23.01%)p 3.34( 76.92%)d 0.00( 0.07%) 0.0001 -0.4796 -0.0089 0.0010 0.8107 0.0013 -0.3343 0.0166 -0.0000 -0.0000 0.0155 -0.0000 -0.0000 -0.0161 0.0131 ( 37.95%) 0.6161* H 9 s(100.00%) -1.0000 -0.0028 20. (1.99929) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 0.0000 -0.0002 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 21. (1.99908) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0004 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 22. (1.99905) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0000 0.0003 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 23. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 24. (1.99908) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0004 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 25. (1.99929) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 26. (1.99933) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0003 -0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 27. (0.00402) RY*( 1) C 1 s( 0.82%)p99.99( 93.60%)d 6.83( 5.59%) 0.0000 -0.0123 0.0884 0.0149 -0.0166 -0.4194 -0.0088 -0.1517 0.0184 0.8581 -0.0355 0.1105 0.1598 0.0984 -0.0847 28. (0.00146) RY*( 2) C 1 s( 1.32%)p54.20( 71.69%)d20.40( 26.99%) -0.0000 0.0072 0.1128 0.0213 -0.0151 -0.4845 0.0040 0.6821 -0.0044 -0.1292 -0.3045 0.0763 -0.3198 0.2402 -0.1063 29. (0.00116) RY*( 3) C 1 s( 6.55%)p13.34( 87.36%)d 0.93( 6.09%) -0.0000 0.0038 0.2558 0.0012 -0.0044 -0.5744 0.0169 -0.5934 0.0122 -0.4372 -0.0464 0.0578 -0.0179 -0.0335 -0.2324 30. (0.00043) RY*( 4) C 1 s( 21.02%)p 0.33( 7.02%)d 3.42( 71.96%) -0.0000 -0.0013 0.4578 0.0247 -0.0071 0.2185 0.0111 -0.1372 -0.0058 0.0584 -0.7554 -0.2360 0.0516 -0.0380 0.2987 31. (0.00028) RY*( 5) C 1 s( 48.96%)p 0.06( 2.89%)d 0.98( 48.15%) -0.0000 0.0005 0.6960 0.0724 0.0059 0.1488 0.0179 -0.0087 -0.0115 0.0786 0.4884 0.1013 -0.3953 0.1851 0.2053 32. (0.00011) RY*( 6) C 1 s( 8.61%)p 0.94( 8.09%)d 9.68( 83.30%) 0.0000 -0.0004 0.2881 0.0550 -0.0111 0.2146 -0.0170 0.1497 -0.0156 0.1086 -0.0134 -0.1685 -0.0570 -0.4551 -0.7708 33. (0.00004) RY*( 7) C 1 s( 31.69%)p 0.43( 13.65%)d 1.72( 54.66%) 34. (0.00001) RY*( 8) C 1 s( 21.12%)p 0.49( 10.42%)d 3.24( 68.46%) 35. (0.00001) RY*( 9) C 1 s( 7.43%)p 0.23( 1.68%)d12.23( 90.88%) 36. (0.00000) RY*(10) C 1 s( 52.47%)p 0.07( 3.82%)d 0.83( 43.71%) 37. (0.00460) RY*( 1) C 2 s( 0.03%)p99.99( 93.03%)d99.99( 6.93%) -0.0000 0.0098 0.0116 -0.0107 -0.0047 -0.0918 -0.0103 -0.3692 -0.0229 -0.8859 0.0165 0.0265 0.0776 0.1130 0.2227 38. (0.00247) RY*( 2) C 2 s( 8.97%)p 9.57( 85.88%)d 0.57( 5.14%) -0.0000 0.0086 0.2993 0.0093 0.0183 0.5699 0.0261 -0.6929 -0.0152 0.2296 -0.2188 -0.0081 -0.0558 0.0145 0.0132 39. (0.00203) RY*( 3) C 2 s( 1.17%)p75.68( 88.53%)d 8.80( 10.30%) -0.0000 0.0065 0.1052 -0.0244 -0.0207 -0.7155 0.0217 -0.5348 -0.0080 0.2939 0.3053 -0.0170 -0.0919 -0.0309 0.0076 40. (0.00039) RY*( 4) C 2 s( 75.31%)p 0.11( 8.28%)d 0.22( 16.41%) -0.0000 -0.0006 0.8508 0.1710 0.0030 -0.1628 0.0016 0.2355 -0.0204 -0.0208 -0.1113 0.1234 0.3642 0.0243 0.0569 41. (0.00019) RY*( 5) C 2 s( 11.71%)p 0.27( 3.18%)d 7.27( 85.11%) 0.0000 -0.0006 0.2525 0.2308 -0.0043 0.0336 -0.0208 0.1723 0.0034 -0.0231 0.1150 -0.1531 -0.7809 0.3097 0.3297 42. (0.00010) RY*( 6) C 2 s( 1.16%)p 7.75( 9.01%)d77.30( 89.83%) 43. (0.00002) RY*( 7) C 2 s( 96.31%)p 0.01( 0.95%)d 0.03( 2.75%) 44. (0.00002) RY*( 8) C 2 s( 1.98%)p 1.25( 2.48%)d48.19( 95.54%) 45. (0.00000) RY*( 9) C 2 s( 0.22%)p17.40( 3.81%)d99.99( 95.97%) 46. (0.00001) RY*(10) C 2 s( 3.15%)p 1.60( 5.03%)d29.12( 91.81%) 47. (0.00571) RY*( 1) C 3 s( 0.06%)p99.99( 95.39%)d70.11( 4.54%) 0.0000 0.0056 0.0248 -0.0005 -0.0016 -0.0214 -0.0198 -0.9081 -0.0191 -0.3580 0.0044 -0.0018 0.1513 -0.0941 -0.1169 48. (0.00286) RY*( 2) C 3 s( 1.75%)p55.07( 96.46%)d 1.02( 1.79%) 0.0000 0.0081 0.1321 0.0024 0.0008 0.0061 -0.0209 0.3750 0.0284 -0.9070 0.0027 -0.0080 -0.0405 -0.0639 -0.1100 49. (0.00084) RY*( 3) C 3 s( 0.60%)p67.93( 41.02%)d96.68( 58.38%) 0.0000 0.0002 0.0759 0.0168 -0.0242 -0.6398 -0.0019 0.0141 0.0001 0.0075 -0.1653 0.7458 -0.0007 -0.0052 -0.0124 50. (0.00029) RY*( 4) C 3 s( 88.83%)p 0.02( 1.84%)d 0.11( 9.33%) 0.0000 0.0013 0.9398 0.0713 0.0020 0.0921 -0.0224 -0.0086 0.0019 0.0966 -0.0198 -0.0195 0.2242 0.0633 0.1956 51. (0.00016) RY*( 5) C 3 s( 8.14%)p 0.35( 2.87%)d10.94( 88.99%) 0.0000 0.0000 0.2663 0.1021 -0.0002 0.0267 0.0019 -0.0167 -0.0221 0.1651 -0.0076 -0.0242 -0.5105 -0.3171 -0.7267 52. (0.00008) RY*( 6) C 3 s( 1.16%)p45.57( 53.00%)d39.41( 45.84%) 53. (0.00006) RY*( 7) C 3 s( 36.63%)p 0.04( 1.31%)d 1.69( 62.06%) 54. (0.00001) RY*( 8) C 3 s( 57.91%)p 0.03( 1.78%)d 0.70( 40.31%) 55. (0.00001) RY*( 9) C 3 s( 3.95%)p 0.41( 1.61%)d23.93( 94.44%) 56. (0.00000) RY*(10) C 3 s( 0.97%)p 5.07( 4.90%)d97.53( 94.14%) 57. (0.00571) RY*( 1) C 4 s( 0.06%)p99.99( 95.39%)d70.11( 4.54%) 0.0000 0.0056 0.0248 -0.0005 -0.0016 -0.0214 -0.0198 -0.9081 0.0191 0.3580 0.0044 0.0018 -0.1513 -0.0941 -0.1169 58. (0.00286) RY*( 2) C 4 s( 1.75%)p55.07( 96.46%)d 1.02( 1.79%) 0.0000 0.0081 0.1321 0.0024 0.0008 0.0061 -0.0209 0.3750 -0.0284 0.9070 0.0027 0.0080 0.0405 -0.0639 -0.1100 59. (0.00084) RY*( 3) C 4 s( 0.60%)p67.93( 41.02%)d96.68( 58.38%) 0.0000 0.0002 0.0759 0.0168 -0.0242 -0.6398 -0.0019 0.0141 -0.0001 -0.0075 -0.1653 -0.7458 0.0007 -0.0052 -0.0124 60. (0.00029) RY*( 4) C 4 s( 88.83%)p 0.02( 1.84%)d 0.11( 9.33%) 0.0000 0.0013 0.9398 0.0713 0.0020 0.0921 -0.0224 -0.0086 -0.0019 -0.0966 -0.0198 0.0195 -0.2242 0.0633 0.1956 61. (0.00016) RY*( 5) C 4 s( 8.14%)p 0.35( 2.87%)d10.94( 88.99%) 0.0000 0.0000 0.2663 0.1021 -0.0002 0.0267 0.0019 -0.0167 0.0221 -0.1651 -0.0076 0.0242 0.5105 -0.3171 -0.7267 62. (0.00008) RY*( 6) C 4 s( 1.16%)p45.57( 53.00%)d39.41( 45.84%) 63. (0.00006) RY*( 7) C 4 s( 36.63%)p 0.04( 1.31%)d 1.69( 62.06%) 64. (0.00001) RY*( 8) C 4 s( 57.91%)p 0.03( 1.78%)d 0.70( 40.31%) 65. (0.00001) RY*( 9) C 4 s( 3.95%)p 0.41( 1.61%)d23.93( 94.44%) 66. (0.00000) RY*(10) C 4 s( 0.97%)p 5.07( 4.90%)d97.53( 94.14%) 67. (0.00460) RY*( 1) C 5 s( 0.03%)p99.99( 93.03%)d99.99( 6.93%) 0.0000 0.0098 0.0116 -0.0107 -0.0047 -0.0918 -0.0103 -0.3692 0.0229 0.8859 0.0165 -0.0265 -0.0776 0.1130 0.2227 68. (0.00247) RY*( 2) C 5 s( 8.97%)p 9.57( 85.88%)d 0.57( 5.14%) -0.0000 0.0086 0.2993 0.0093 0.0183 0.5699 0.0261 -0.6929 0.0152 -0.2296 -0.2188 0.0081 0.0558 0.0145 0.0132 69. (0.00203) RY*( 3) C 5 s( 1.17%)p75.68( 88.53%)d 8.80( 10.30%) -0.0000 0.0065 0.1052 -0.0244 -0.0207 -0.7155 0.0217 -0.5348 0.0080 -0.2939 0.3053 0.0170 0.0919 -0.0309 0.0076 70. (0.00039) RY*( 4) C 5 s( 75.31%)p 0.11( 8.28%)d 0.22( 16.41%) -0.0000 -0.0006 0.8508 0.1710 0.0030 -0.1628 0.0016 0.2355 0.0204 0.0208 -0.1113 -0.1234 -0.3642 0.0243 0.0569 71. (0.00019) RY*( 5) C 5 s( 11.71%)p 0.27( 3.18%)d 7.27( 85.11%) 0.0000 -0.0006 0.2525 0.2308 -0.0043 0.0336 -0.0208 0.1723 -0.0034 0.0231 0.1150 0.1531 0.7809 0.3097 0.3297 72. (0.00010) RY*( 6) C 5 s( 1.16%)p 7.75( 9.01%)d77.30( 89.83%) 73. (0.00002) RY*( 7) C 5 s( 96.31%)p 0.01( 0.95%)d 0.03( 2.75%) 74. (0.00002) RY*( 8) C 5 s( 1.98%)p 1.25( 2.48%)d48.19( 95.54%) 75. (0.00000) RY*( 9) C 5 s( 0.22%)p17.40( 3.81%)d99.99( 95.97%) 76. (0.00001) RY*(10) C 5 s( 3.15%)p 1.60( 5.03%)d29.12( 91.81%) 77. (0.00402) RY*( 1) C 6 s( 0.82%)p99.99( 93.60%)d 6.83( 5.59%) 0.0000 -0.0123 0.0884 0.0149 -0.0166 -0.4194 -0.0088 -0.1517 -0.0184 -0.8581 -0.0355 -0.1105 -0.1598 0.0984 -0.0847 78. (0.00146) RY*( 2) C 6 s( 1.32%)p54.20( 71.69%)d20.40( 26.99%) -0.0000 0.0072 0.1128 0.0213 -0.0151 -0.4845 0.0040 0.6821 0.0044 0.1292 -0.3045 -0.0763 0.3198 0.2402 -0.1063 79. (0.00116) RY*( 3) C 6 s( 6.55%)p13.34( 87.36%)d 0.93( 6.09%) -0.0000 0.0038 0.2558 0.0012 -0.0044 -0.5744 0.0169 -0.5934 -0.0122 0.4372 -0.0464 -0.0578 0.0179 -0.0335 -0.2324 80. (0.00043) RY*( 4) C 6 s( 21.02%)p 0.33( 7.02%)d 3.42( 71.96%) -0.0000 -0.0013 0.4578 0.0247 -0.0071 0.2185 0.0111 -0.1372 0.0058 -0.0584 -0.7554 0.2360 -0.0516 -0.0380 0.2987 81. (0.00028) RY*( 5) C 6 s( 48.96%)p 0.06( 2.89%)d 0.98( 48.15%) -0.0000 0.0005 0.6960 0.0724 0.0059 0.1488 0.0179 -0.0087 0.0115 -0.0786 0.4884 -0.1013 0.3953 0.1851 0.2053 82. (0.00011) RY*( 6) C 6 s( 8.61%)p 0.94( 8.09%)d 9.68( 83.30%) 0.0000 -0.0004 0.2881 0.0550 -0.0111 0.2146 -0.0170 0.1497 0.0156 -0.1086 -0.0134 0.1685 0.0570 -0.4551 -0.7708 83. (0.00004) RY*( 7) C 6 s( 31.69%)p 0.43( 13.65%)d 1.72( 54.66%) 84. (0.00001) RY*( 8) C 6 s( 21.12%)p 0.49( 10.42%)d 3.24( 68.46%) 85. (0.00001) RY*( 9) C 6 s( 7.43%)p 0.23( 1.68%)d12.23( 90.88%) 86. (0.00000) RY*(10) C 6 s( 52.47%)p 0.07( 3.82%)d 0.83( 43.71%) 87. (0.00386) RY*( 1) C 7 s( 1.58%)p58.41( 92.11%)d 4.00( 6.31%) 0.0000 -0.0097 0.1249 0.0085 0.0077 0.3556 -0.0294 -0.8909 0.0000 0.0000 -0.1146 0.0000 0.0000 0.2235 0.0029 88. (0.00133) RY*( 2) C 7 s( 5.16%)p13.20( 68.14%)d 5.17( 26.70%) -0.0000 0.0133 0.2254 0.0253 0.0133 0.7469 0.0054 0.3511 0.0000 0.0000 0.0708 0.0000 0.0000 0.1277 -0.4957 89. (0.00104) RY*( 3) C 7 s( 0.00%)p 1.00( 93.21%)d 0.07( 6.79%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0163 0.9653 -0.0000 -0.2602 0.0136 0.0000 -0.0000 90. (0.00035) RY*( 4) C 7 s( 74.30%)p 0.19( 14.04%)d 0.16( 11.66%) -0.0000 -0.0038 0.8592 0.0696 0.0135 -0.3629 0.0159 -0.0910 -0.0000 0.0000 0.1446 0.0000 0.0000 -0.1891 -0.2447 91. (0.00024) RY*( 5) C 7 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0072 -0.0581 0.0000 -0.1634 0.9848 0.0000 -0.0000 92. (0.00013) RY*( 6) C 7 s( 0.00%)p 1.00( 6.50%)d14.38( 93.50%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0270 0.2536 -0.0000 0.9514 0.1726 0.0000 -0.0000 93. (0.00006) RY*( 7) C 7 s( 24.37%)p 0.61( 14.98%)d 2.49( 60.65%) 94. (0.00001) RY*( 8) C 7 s( 3.72%)p 0.58( 2.17%)d25.29( 94.11%) 95. (0.00001) RY*( 9) C 7 s( 8.13%)p 0.67( 5.45%)d10.64( 86.42%) 96. (0.00000) RY*(10) C 7 s( 82.76%)p 0.04( 3.26%)d 0.17( 13.98%) 97. (0.00134) RY*( 1) H 8 s(100.00%) -0.0014 1.0000 98. (0.00171) RY*( 1) H 9 s(100.00%) -0.0028 1.0000 99. (0.00130) RY*( 1) H 10 s(100.00%) -0.0014 1.0000 100. (0.00158) RY*( 1) H 11 s(100.00%) -0.0030 1.0000 101. (0.00110) RY*( 1) H 12 s(100.00%) -0.0016 1.0000 102. (0.00121) RY*( 1) H 13 s(100.00%) -0.0013 1.0000 103. (0.00121) RY*( 1) H 14 s(100.00%) -0.0013 1.0000 104. (0.00110) RY*( 1) H 15 s(100.00%) -0.0016 1.0000 105. (0.00158) RY*( 1) H 16 s(100.00%) -0.0030 1.0000 106. (0.00130) RY*( 1) H 17 s(100.00%) -0.0014 1.0000 107. (0.01997) BD*( 1) C 1 - C 2 ( 49.21%) 0.7015* C 1 s( 27.68%)p 2.61( 72.27%)d 0.00( 0.05%) -0.0002 -0.5260 0.0126 -0.0005 -0.0207 -0.0060 -0.8381 -0.0093 -0.1392 -0.0192 -0.0015 0.0002 -0.0067 0.0178 0.0103 ( 50.79%) -0.7127* C 2 s( 33.25%)p 2.01( 66.71%)d 0.00( 0.04%) 0.0001 -0.5767 0.0006 -0.0005 0.0226 -0.0020 0.7944 0.0119 0.1867 -0.0222 -0.0012 -0.0003 -0.0076 0.0166 0.0065 108. (0.01745) BD*( 1) C 1 - C 7 ( 49.58%) 0.7042* C 1 s( 27.71%)p 2.61( 72.26%)d 0.00( 0.04%) -0.0001 -0.5263 0.0075 -0.0013 0.3847 0.0086 0.1992 0.0174 0.7311 -0.0054 -0.0031 -0.0123 -0.0069 -0.0027 -0.0118 ( 50.42%) -0.7100* C 7 s( 27.08%)p 2.69( 72.88%)d 0.00( 0.04%) -0.0002 -0.5203 0.0090 -0.0012 -0.4097 0.0036 -0.2470 0.0129 -0.7067 -0.0156 -0.0047 -0.0143 -0.0085 -0.0023 -0.0103 109. (0.01745) BD*( 1) C 1 - H 16 ( 37.80%) 0.6148* C 1 s( 22.29%)p 3.48( 77.64%)d 0.00( 0.06%) 0.0001 -0.4721 -0.0096 0.0008 -0.8227 0.0069 0.3151 0.0040 0.0073 -0.0107 0.0140 -0.0010 0.0005 -0.0170 0.0126 ( 62.20%) -0.7887* H 16 s(100.00%) -1.0000 -0.0030 110. (0.01020) BD*( 1) C 1 - H 17 ( 37.84%) 0.6151* C 1 s( 22.33%)p 3.47( 77.60%)d 0.00( 0.07%) 0.0001 -0.4725 -0.0072 0.0008 0.4167 -0.0134 0.3966 0.0013 -0.6670 0.0078 -0.0080 0.0163 0.0156 -0.0006 -0.0102 ( 62.16%) -0.7884* H 17 s(100.00%) -1.0000 -0.0014 111. (0.01583) BD*( 1) C 2 - C 3 ( 50.38%) 0.7098* C 2 s( 38.74%)p 1.58( 61.22%)d 0.00( 0.04%) 0.0000 0.6222 -0.0163 0.0019 -0.0188 0.0019 0.5758 0.0355 -0.5283 -0.0027 -0.0004 0.0003 -0.0166 -0.0096 0.0051 ( 49.62%) -0.7044* C 3 s( 38.79%)p 1.58( 61.17%)d 0.00( 0.04%) -0.0000 0.6226 -0.0158 0.0001 -0.0202 0.0008 -0.6202 -0.0067 0.4751 0.0309 0.0004 -0.0003 -0.0150 -0.0113 0.0009 112. (0.09897) BD*( 2) C 2 - C 3 ( 51.18%) 0.7154* C 2 s( 0.01%)p99.99( 99.93%)d 5.87( 0.06%) -0.0000 0.0097 -0.0037 -0.0004 0.9986 -0.0220 -0.0126 0.0007 -0.0378 -0.0020 0.0193 -0.0159 -0.0009 -0.0000 0.0012 ( 48.82%) -0.6987* C 3 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0084 -0.0010 -0.0001 0.9990 -0.0187 -0.0320 -0.0007 -0.0103 0.0008 -0.0179 0.0124 -0.0002 -0.0007 -0.0007 113. (0.01187) BD*( 1) C 2 - H 15 ( 38.79%) 0.6228* C 2 s( 27.98%)p 2.57( 71.96%)d 0.00( 0.06%) 0.0004 -0.5288 -0.0143 0.0021 -0.0286 0.0009 -0.1885 0.0022 -0.8265 0.0103 -0.0003 -0.0018 -0.0102 0.0021 -0.0226 ( 61.21%) -0.7824* H 15 s(100.00%) -1.0000 -0.0016 114. (0.02398) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 33.91%)p 1.95( 66.05%)d 0.00( 0.04%) -0.0001 0.5823 -0.0031 0.0008 -0.0144 0.0008 -0.0371 0.0241 -0.8113 -0.0122 0.0001 0.0004 0.0016 -0.0020 0.0200 ( 50.00%) -0.7071* C 4 s( 33.91%)p 1.95( 66.05%)d 0.00( 0.04%) -0.0001 0.5823 -0.0031 0.0008 -0.0144 0.0008 -0.0371 0.0241 0.8113 0.0122 0.0001 -0.0004 -0.0016 -0.0020 0.0200 115. (0.01141) BD*( 1) C 3 - H 14 ( 38.51%) 0.6206* C 3 s( 27.29%)p 2.66( 72.65%)d 0.00( 0.06%) 0.0004 -0.5221 -0.0166 0.0009 -0.0242 0.0010 -0.7819 0.0136 -0.3381 0.0046 -0.0012 -0.0005 -0.0149 0.0188 0.0054 ( 61.49%) -0.7841* H 14 s(100.00%) -1.0000 -0.0013 116. (0.01583) BD*( 1) C 4 - C 5 ( 49.62%) 0.7044* C 4 s( 38.79%)p 1.58( 61.17%)d 0.00( 0.04%) 0.0000 -0.6226 0.0158 -0.0001 0.0202 -0.0008 0.6202 0.0067 0.4751 0.0309 -0.0004 -0.0003 -0.0150 0.0113 -0.0009 ( 50.38%) -0.7098* C 5 s( 38.74%)p 1.58( 61.22%)d 0.00( 0.04%) -0.0000 -0.6222 0.0163 -0.0019 0.0188 -0.0019 -0.5758 -0.0355 -0.5283 -0.0027 0.0004 0.0003 -0.0166 0.0096 -0.0051 117. (0.09897) BD*( 2) C 4 - C 5 ( 48.82%) 0.6987* C 4 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0084 0.0010 0.0001 -0.9990 0.0187 0.0320 0.0007 -0.0103 0.0008 0.0179 0.0124 -0.0002 0.0007 0.0007 ( 51.18%) -0.7154* C 5 s( 0.01%)p99.99( 99.93%)d 5.87( 0.06%) 0.0000 -0.0097 0.0037 0.0004 -0.9986 0.0220 0.0126 -0.0007 -0.0378 -0.0020 -0.0193 -0.0159 -0.0009 0.0000 -0.0012 118. (0.01141) BD*( 1) C 4 - H 13 ( 38.51%) 0.6206* C 4 s( 27.29%)p 2.66( 72.65%)d 0.00( 0.06%) 0.0004 -0.5221 -0.0166 0.0009 -0.0242 0.0010 -0.7819 0.0136 0.3381 -0.0046 -0.0012 0.0005 0.0149 0.0188 0.0054 ( 61.49%) -0.7841* H 13 s(100.00%) -1.0000 -0.0013 119. (0.01997) BD*( 1) C 5 - C 6 ( 50.79%) 0.7127* C 5 s( 33.25%)p 2.01( 66.71%)d 0.00( 0.04%) -0.0001 0.5767 -0.0006 0.0005 -0.0226 0.0020 -0.7944 -0.0119 0.1867 -0.0222 0.0012 -0.0003 -0.0076 -0.0166 -0.0065 ( 49.21%) -0.7015* C 6 s( 27.68%)p 2.61( 72.27%)d 0.00( 0.05%) 0.0002 0.5260 -0.0126 0.0005 0.0207 0.0060 0.8381 0.0093 -0.1392 -0.0192 0.0015 0.0002 -0.0067 -0.0178 -0.0103 120. (0.01187) BD*( 1) C 5 - H 12 ( 38.79%) 0.6228* C 5 s( 27.98%)p 2.57( 71.96%)d 0.00( 0.06%) -0.0004 0.5288 0.0143 -0.0021 0.0286 -0.0009 0.1885 -0.0022 -0.8265 0.0103 0.0003 -0.0018 -0.0102 -0.0021 0.0226 ( 61.21%) -0.7824* H 12 s(100.00%) 1.0000 0.0016 121. (0.01745) BD*( 1) C 6 - C 7 ( 49.58%) 0.7042* C 6 s( 27.71%)p 2.61( 72.26%)d 0.00( 0.04%) -0.0001 -0.5263 0.0075 -0.0013 0.3847 0.0086 0.1992 0.0174 -0.7311 0.0054 -0.0031 0.0123 0.0069 -0.0027 -0.0118 ( 50.42%) -0.7100* C 7 s( 27.08%)p 2.69( 72.88%)d 0.00( 0.04%) -0.0002 -0.5203 0.0090 -0.0012 -0.4097 0.0036 -0.2470 0.0129 0.7067 0.0156 -0.0047 0.0143 0.0085 -0.0023 -0.0103 122. (0.01020) BD*( 1) C 6 - H 10 ( 37.84%) 0.6151* C 6 s( 22.33%)p 3.47( 77.60%)d 0.00( 0.07%) 0.0001 -0.4725 -0.0072 0.0008 0.4167 -0.0134 0.3966 0.0013 0.6670 -0.0078 -0.0080 -0.0163 -0.0156 -0.0006 -0.0102 ( 62.16%) -0.7884* H 10 s(100.00%) -1.0000 -0.0014 123. (0.01745) BD*( 1) C 6 - H 11 ( 37.80%) 0.6148* C 6 s( 22.29%)p 3.48( 77.64%)d 0.00( 0.06%) 0.0001 -0.4721 -0.0096 0.0008 -0.8227 0.0069 0.3151 0.0040 -0.0073 0.0107 0.0140 0.0010 -0.0005 -0.0170 0.0126 ( 62.20%) -0.7887* H 11 s(100.00%) -1.0000 -0.0030 124. (0.00955) BD*( 1) C 7 - H 8 ( 38.16%) 0.6177* C 7 s( 22.81%)p 3.38( 77.12%)d 0.00( 0.07%) -0.0001 0.4776 0.0059 -0.0010 -0.0785 -0.0136 -0.8745 0.0123 0.0000 0.0000 0.0033 0.0000 0.0000 -0.0225 -0.0133 ( 61.84%) -0.7864* H 8 s(100.00%) 1.0000 0.0014 125. (0.01378) BD*( 1) C 7 - H 9 ( 37.95%) 0.6161* C 7 s( 23.01%)p 3.34( 76.92%)d 0.00( 0.07%) -0.0001 0.4796 0.0089 -0.0010 -0.8107 -0.0013 0.3343 -0.0166 0.0000 0.0000 -0.0155 0.0000 0.0000 0.0161 -0.0131 ( 62.05%) -0.7877* H 9 s(100.00%) 1.0000 0.0028 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 ======================================================================================== 5. BD ( 1) C 2 - C 3 130.1 90.0 131.0 91.6 1.5 51.1 268.2 1.8 6. BD ( 2) C 2 - C 3 130.1 90.0 92.3 359.3 89.0 90.6 358.1 88.9 8. BD ( 1) C 3 - C 4 180.0 0.0 178.7 223.9 1.3 1.3 223.9 1.3 10. BD ( 1) C 4 - C 5 130.1 270.0 128.9 268.2 1.8 49.0 91.6 1.5 11. BD ( 2) C 4 - C 5 130.1 270.0 89.4 358.1 88.9 87.7 359.3 89.0 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 / 47. RY*( 1) C 3 0.75 1.81 0.033 1. BD ( 1) C 1 - C 2 / 48. RY*( 2) C 3 1.89 1.40 0.046 1. BD ( 1) C 1 - C 2 / 87. RY*( 1) C 7 0.89 1.67 0.034 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 1 - C 7 0.72 1.00 0.024 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 16 0.64 1.05 0.023 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - H 17 0.60 1.06 0.023 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - C 3 2.41 1.29 0.050 1. BD ( 1) C 1 - C 2 /115. BD*( 1) C 3 - H 14 2.27 1.09 0.044 1. BD ( 1) C 1 - C 2 /124. BD*( 1) C 7 - H 8 1.22 1.07 0.032 2. BD ( 1) C 1 - C 7 / 38. RY*( 2) C 2 0.85 1.34 0.030 2. BD ( 1) C 1 - C 7 / 77. RY*( 1) C 6 0.70 1.55 0.030 2. BD ( 1) C 1 - C 7 / 79. RY*( 3) C 6 0.63 1.39 0.027 2. BD ( 1) C 1 - C 7 /107. BD*( 1) C 1 - C 2 0.95 1.03 0.028 2. BD ( 1) C 1 - C 7 /109. BD*( 1) C 1 - H 16 0.53 1.03 0.021 2. BD ( 1) C 1 - C 7 /110. BD*( 1) C 1 - H 17 0.57 1.03 0.022 2. BD ( 1) C 1 - C 7 /112. BD*( 2) C 2 - C 3 0.50 0.65 0.017 2. BD ( 1) C 1 - C 7 /113. BD*( 1) C 2 - H 15 1.58 1.06 0.037 2. BD ( 1) C 1 - C 7 /121. BD*( 1) C 6 - C 7 0.62 0.98 0.022 2. BD ( 1) C 1 - C 7 /122. BD*( 1) C 6 - H 10 1.33 1.03 0.033 2. BD ( 1) C 1 - C 7 /124. BD*( 1) C 7 - H 8 0.53 1.04 0.021 3. BD ( 1) C 1 - H 16 / 39. RY*( 3) C 2 1.02 1.28 0.033 3. BD ( 1) C 1 - H 16 /111. BD*( 1) C 2 - C 3 0.71 1.16 0.026 3. BD ( 1) C 1 - H 16 /112. BD*( 2) C 2 - C 3 4.64 0.55 0.046 3. BD ( 1) C 1 - H 16 /125. BD*( 1) C 7 - H 9 2.66 0.94 0.045 4. BD ( 1) C 1 - H 17 / 88. RY*( 2) C 7 0.56 1.56 0.027 4. BD ( 1) C 1 - H 17 /111. BD*( 1) C 2 - C 3 3.26 1.16 0.055 4. BD ( 1) C 1 - H 17 /112. BD*( 2) C 2 - C 3 1.65 0.55 0.027 4. BD ( 1) C 1 - H 17 /121. BD*( 1) C 6 - C 7 3.71 0.88 0.051 5. BD ( 1) C 2 - C 3 / 27. RY*( 1) C 1 1.04 1.68 0.037 5. BD ( 1) C 2 - C 3 / 29. RY*( 3) C 1 0.55 1.52 0.026 5. BD ( 1) C 2 - C 3 / 57. RY*( 1) C 4 1.07 1.92 0.041 5. BD ( 1) C 2 - C 3 / 58. RY*( 2) C 4 1.12 1.50 0.037 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 1.95 1.16 0.042 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 1 - H 17 0.51 1.17 0.022 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 2 - H 15 1.26 1.20 0.035 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - C 4 2.87 1.23 0.053 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 3 - H 14 1.55 1.20 0.038 5. BD ( 1) C 2 - C 3 /118. BD*( 1) C 4 - H 13 0.85 1.20 0.028 6. BD ( 2) C 2 - C 3 / 59. RY*( 3) C 4 0.95 1.66 0.036 6. BD ( 2) C 2 - C 3 /108. BD*( 1) C 1 - C 7 0.67 0.64 0.019 6. BD ( 2) C 2 - C 3 /109. BD*( 1) C 1 - H 16 2.99 0.69 0.041 6. BD ( 2) C 2 - C 3 /110. BD*( 1) C 1 - H 17 0.89 0.70 0.023 6. BD ( 2) C 2 - C 3 /117. BD*( 2) C 4 - C 5 13.50 0.32 0.059 7. BD ( 1) C 2 - H 15 / 27. RY*( 1) C 1 0.62 1.46 0.027 7. BD ( 1) C 2 - H 15 / 47. RY*( 1) C 3 1.54 1.70 0.046 7. BD ( 1) C 2 - H 15 /108. BD*( 1) C 1 - C 7 2.70 0.89 0.044 7. BD ( 1) C 2 - H 15 /111. BD*( 1) C 2 - C 3 1.32 1.18 0.035 7. BD ( 1) C 2 - H 15 /114. BD*( 1) C 3 - C 4 6.72 1.01 0.074 8. BD ( 1) C 3 - C 4 / 37. RY*( 1) C 2 1.10 1.83 0.040 8. BD ( 1) C 3 - C 4 / 38. RY*( 2) C 2 0.95 1.40 0.033 8. BD ( 1) C 3 - C 4 / 67. RY*( 1) C 5 1.10 1.83 0.040 8. BD ( 1) C 3 - C 4 / 68. RY*( 2) C 5 0.95 1.40 0.033 8. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - C 3 3.08 1.32 0.057 8. BD ( 1) C 3 - C 4 /113. BD*( 1) C 2 - H 15 2.05 1.12 0.043 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 3 - H 14 0.52 1.12 0.022 8. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - C 5 3.08 1.32 0.057 8. BD ( 1) C 3 - C 4 /118. BD*( 1) C 4 - H 13 0.52 1.12 0.022 8. BD ( 1) C 3 - C 4 /120. BD*( 1) C 5 - H 12 2.05 1.12 0.043 9. BD ( 1) C 3 - H 14 / 37. RY*( 1) C 2 1.42 1.68 0.044 9. BD ( 1) C 3 - H 14 / 57. RY*( 1) C 4 1.04 1.70 0.038 9. BD ( 1) C 3 - H 14 /107. BD*( 1) C 1 - C 2 6.65 0.94 0.071 9. BD ( 1) C 3 - H 14 /111. BD*( 1) C 2 - C 3 1.46 1.17 0.037 9. BD ( 1) C 3 - H 14 /116. BD*( 1) C 4 - C 5 4.03 1.17 0.061 10. BD ( 1) C 4 - C 5 / 47. RY*( 1) C 3 1.07 1.92 0.041 10. BD ( 1) C 4 - C 5 / 48. RY*( 2) C 3 1.12 1.50 0.037 10. BD ( 1) C 4 - C 5 / 77. RY*( 1) C 6 1.04 1.68 0.037 10. BD ( 1) C 4 - C 5 / 79. RY*( 3) C 6 0.55 1.52 0.026 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - C 4 2.87 1.23 0.053 10. BD ( 1) C 4 - C 5 /115. BD*( 1) C 3 - H 14 0.85 1.20 0.028 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 4 - H 13 1.55 1.20 0.038 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - C 6 1.95 1.16 0.042 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 5 - H 12 1.26 1.20 0.035 10. BD ( 1) C 4 - C 5 /122. BD*( 1) C 6 - H 10 0.51 1.17 0.022 11. BD ( 2) C 4 - C 5 / 49. RY*( 3) C 3 0.95 1.66 0.036 11. BD ( 2) C 4 - C 5 /112. BD*( 2) C 2 - C 3 13.50 0.32 0.059 11. BD ( 2) C 4 - C 5 /121. BD*( 1) C 6 - C 7 0.67 0.64 0.019 11. BD ( 2) C 4 - C 5 /122. BD*( 1) C 6 - H 10 0.89 0.70 0.023 11. BD ( 2) C 4 - C 5 /123. BD*( 1) C 6 - H 11 2.99 0.69 0.041 12. BD ( 1) C 4 - H 13 / 47. RY*( 1) C 3 1.04 1.70 0.038 12. BD ( 1) C 4 - H 13 / 67. RY*( 1) C 5 1.42 1.68 0.044 12. BD ( 1) C 4 - H 13 /111. BD*( 1) C 2 - C 3 4.03 1.17 0.061 12. BD ( 1) C 4 - H 13 /116. BD*( 1) C 4 - C 5 1.46 1.17 0.037 12. BD ( 1) C 4 - H 13 /119. BD*( 1) C 5 - C 6 6.65 0.94 0.071 13. BD ( 1) C 5 - C 6 / 57. RY*( 1) C 4 0.75 1.81 0.033 13. BD ( 1) C 5 - C 6 / 58. RY*( 2) C 4 1.89 1.40 0.046 13. BD ( 1) C 5 - C 6 / 87. RY*( 1) C 7 0.89 1.67 0.034 13. BD ( 1) C 5 - C 6 /116. BD*( 1) C 4 - C 5 2.41 1.29 0.050 13. BD ( 1) C 5 - C 6 /118. BD*( 1) C 4 - H 13 2.27 1.09 0.044 13. BD ( 1) C 5 - C 6 /121. BD*( 1) C 6 - C 7 0.72 1.00 0.024 13. BD ( 1) C 5 - C 6 /122. BD*( 1) C 6 - H 10 0.60 1.06 0.023 13. BD ( 1) C 5 - C 6 /123. BD*( 1) C 6 - H 11 0.64 1.05 0.023 13. BD ( 1) C 5 - C 6 /124. BD*( 1) C 7 - H 8 1.22 1.07 0.032 14. BD ( 1) C 5 - H 12 / 57. RY*( 1) C 4 1.54 1.70 0.046 14. BD ( 1) C 5 - H 12 / 77. RY*( 1) C 6 0.62 1.46 0.027 14. BD ( 1) C 5 - H 12 /114. BD*( 1) C 3 - C 4 6.72 1.01 0.074 14. BD ( 1) C 5 - H 12 /116. BD*( 1) C 4 - C 5 1.32 1.18 0.035 14. BD ( 1) C 5 - H 12 /121. BD*( 1) C 6 - C 7 2.70 0.89 0.044 15. BD ( 1) C 6 - C 7 / 27. RY*( 1) C 1 0.70 1.55 0.030 15. BD ( 1) C 6 - C 7 / 29. RY*( 3) C 1 0.63 1.39 0.027 15. BD ( 1) C 6 - C 7 / 68. RY*( 2) C 5 0.85 1.34 0.030 15. BD ( 1) C 6 - C 7 /108. BD*( 1) C 1 - C 7 0.62 0.98 0.022 15. BD ( 1) C 6 - C 7 /110. BD*( 1) C 1 - H 17 1.33 1.03 0.033 15. BD ( 1) C 6 - C 7 /117. BD*( 2) C 4 - C 5 0.50 0.65 0.017 15. BD ( 1) C 6 - C 7 /119. BD*( 1) C 5 - C 6 0.95 1.03 0.028 15. BD ( 1) C 6 - C 7 /120. BD*( 1) C 5 - H 12 1.58 1.06 0.037 15. BD ( 1) C 6 - C 7 /122. BD*( 1) C 6 - H 10 0.57 1.03 0.022 15. BD ( 1) C 6 - C 7 /123. BD*( 1) C 6 - H 11 0.53 1.03 0.021 15. BD ( 1) C 6 - C 7 /124. BD*( 1) C 7 - H 8 0.53 1.04 0.021 16. BD ( 1) C 6 - H 10 / 88. RY*( 2) C 7 0.56 1.56 0.027 16. BD ( 1) C 6 - H 10 /108. BD*( 1) C 1 - C 7 3.71 0.88 0.051 16. BD ( 1) C 6 - H 10 /116. BD*( 1) C 4 - C 5 3.26 1.16 0.055 16. BD ( 1) C 6 - H 10 /117. BD*( 2) C 4 - C 5 1.65 0.55 0.027 17. BD ( 1) C 6 - H 11 / 69. RY*( 3) C 5 1.02 1.28 0.033 17. BD ( 1) C 6 - H 11 /116. BD*( 1) C 4 - C 5 0.71 1.16 0.026 17. BD ( 1) C 6 - H 11 /117. BD*( 2) C 4 - C 5 4.64 0.55 0.046 17. BD ( 1) C 6 - H 11 /125. BD*( 1) C 7 - H 9 2.66 0.94 0.045 18. BD ( 1) C 7 - H 8 / 28. RY*( 2) C 1 0.54 1.58 0.026 18. BD ( 1) C 7 - H 8 / 78. RY*( 2) C 6 0.54 1.58 0.026 18. BD ( 1) C 7 - H 8 /107. BD*( 1) C 1 - C 2 3.66 0.92 0.052 18. BD ( 1) C 7 - H 8 /119. BD*( 1) C 5 - C 6 3.66 0.92 0.052 19. BD ( 1) C 7 - H 9 /109. BD*( 1) C 1 - H 16 2.80 0.92 0.045 19. BD ( 1) C 7 - H 9 /123. BD*( 1) C 6 - H 11 2.80 0.92 0.045 20. CR ( 1) C 1 / 89. RY*( 3) C 7 0.89 10.79 0.087 20. CR ( 1) C 1 /111. BD*( 1) C 2 - C 3 0.73 10.73 0.079 21. CR ( 1) C 2 / 29. RY*( 3) C 1 0.92 10.84 0.089 21. CR ( 1) C 2 / 48. RY*( 2) C 3 2.33 10.82 0.142 21. CR ( 1) C 2 /111. BD*( 1) C 2 - C 3 0.86 10.72 0.086 21. CR ( 1) C 2 /114. BD*( 1) C 3 - C 4 1.45 10.55 0.111 21. CR ( 1) C 2 /115. BD*( 1) C 3 - H 14 0.58 10.52 0.070 22. CR ( 1) C 3 / 38. RY*( 2) C 2 1.79 10.79 0.124 22. CR ( 1) C 3 / 39. RY*( 3) C 2 1.10 10.83 0.097 22. CR ( 1) C 3 / 58. RY*( 2) C 4 1.18 10.82 0.101 22. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 1.29 10.48 0.104 22. CR ( 1) C 3 /111. BD*( 1) C 2 - C 3 0.84 10.71 0.085 22. CR ( 1) C 3 /113. BD*( 1) C 2 - H 15 0.57 10.52 0.070 22. CR ( 1) C 3 /116. BD*( 1) C 4 - C 5 0.95 10.71 0.090 23. CR ( 1) C 4 / 48. RY*( 2) C 3 1.18 10.82 0.101 23. CR ( 1) C 4 / 68. RY*( 2) C 5 1.79 10.79 0.124 23. CR ( 1) C 4 / 69. RY*( 3) C 5 1.10 10.83 0.097 23. CR ( 1) C 4 /111. BD*( 1) C 2 - C 3 0.95 10.71 0.090 23. CR ( 1) C 4 /116. BD*( 1) C 4 - C 5 0.84 10.71 0.085 23. CR ( 1) C 4 /119. BD*( 1) C 5 - C 6 1.29 10.48 0.104 23. CR ( 1) C 4 /120. BD*( 1) C 5 - H 12 0.57 10.52 0.070 24. CR ( 1) C 5 / 58. RY*( 2) C 4 2.33 10.82 0.142 24. CR ( 1) C 5 / 79. RY*( 3) C 6 0.92 10.84 0.089 24. CR ( 1) C 5 /114. BD*( 1) C 3 - C 4 1.45 10.55 0.111 24. CR ( 1) C 5 /116. BD*( 1) C 4 - C 5 0.86 10.72 0.086 24. CR ( 1) C 5 /118. BD*( 1) C 4 - H 13 0.58 10.52 0.070 25. CR ( 1) C 6 / 89. RY*( 3) C 7 0.89 10.79 0.087 25. CR ( 1) C 6 /116. BD*( 1) C 4 - C 5 0.73 10.73 0.079 26. CR ( 1) C 7 / 29. RY*( 3) C 1 0.62 10.85 0.073 26. CR ( 1) C 7 / 79. RY*( 3) C 6 0.62 10.85 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H10) 1. BD ( 1) C 1 - C 2 1.98376 -0.60813 111(g),115(v),48(v),124(v) 87(v),47(v),108(g),109(g) 110(g) 2. BD ( 1) C 1 - C 7 1.98372 -0.58171 113(v),122(v),107(g),38(v) 77(v),79(v),121(g),110(g) 124(g),109(g),112(v) 3. BD ( 1) C 1 - H 16 1.96740 -0.48076 112(v),125(v),39(v),111(v) 4. BD ( 1) C 1 - H 17 1.97496 -0.48012 121(v),111(v),112(v),88(v) 5. BD ( 1) C 2 - C 3 1.98504 -0.71566 114(g),107(g),115(g),113(g) 58(v),57(v),27(v),118(v) 29(v),110(v) 6. BD ( 2) C 2 - C 3 1.91723 -0.24882 117(v),109(v),59(v),110(v) 108(v) 7. BD ( 1) C 2 - H 15 1.97833 -0.49567 114(v),108(v),47(v),111(g) 27(v) 8. BD ( 1) C 3 - C 4 1.98043 -0.63754 111(g),116(g),113(v),120(v) 37(v),67(v),38(v),68(v) 115(g),118(g) 9. BD ( 1) C 3 - H 14 1.97737 -0.49080 107(v),116(v),111(g),37(v) 57(v) 10. BD ( 1) C 4 - C 5 1.98504 -0.71566 114(g),119(g),118(g),120(g) 48(v),47(v),77(v),115(v) 79(v),122(v) 11. BD ( 2) C 4 - C 5 1.91723 -0.24882 112(v),123(v),49(v),122(v) 121(v) 12. BD ( 1) C 4 - H 13 1.97737 -0.49080 119(v),111(v),116(g),67(v) 47(v) 13. BD ( 1) C 5 - C 6 1.98376 -0.60813 116(g),118(v),58(v),124(v) 87(v),57(v),121(g),123(g) 122(g) 14. BD ( 1) C 5 - H 12 1.97833 -0.49567 114(v),121(v),57(v),116(g) 77(v) 15. BD ( 1) C 6 - C 7 1.98372 -0.58171 120(v),110(v),119(g),68(v) 27(v),29(v),108(g),122(g) 124(g),123(g),117(v) 16. BD ( 1) C 6 - H 10 1.97496 -0.48012 108(v),116(v),117(v),88(v) 17. BD ( 1) C 6 - H 11 1.96740 -0.48076 117(v),125(v),69(v),116(v) 18. BD ( 1) C 7 - H 8 1.97936 -0.47883 107(v),119(v),28(v),78(v) 19. BD ( 1) C 7 - H 9 1.98160 -0.47793 109(v),123(v) 20. CR ( 1) C 1 1.99929 -10.04734 89(v),111(v) 21. CR ( 1) C 2 1.99908 -10.03720 48(v),114(v),29(v),111(g) 115(v) 22. CR ( 1) C 3 1.99905 -10.03217 38(v),107(v),58(v),39(v) 116(v),111(g),113(v) 23. CR ( 1) C 4 1.99905 -10.03217 68(v),119(v),48(v),69(v) 111(v),116(g),120(v) 24. CR ( 1) C 5 1.99908 -10.03720 58(v),114(v),79(v),116(g) 118(v) 25. CR ( 1) C 6 1.99929 -10.04734 89(v),116(v) 26. CR ( 1) C 7 1.99933 -10.04606 29(v),79(v) 27. RY*( 1) C 1 0.00402 0.96535 28. RY*( 2) C 1 0.00146 1.09656 29. RY*( 3) C 1 0.00116 0.80775 30. RY*( 4) C 1 0.00043 1.70271 31. RY*( 5) C 1 0.00028 1.76374 32. RY*( 6) C 1 0.00011 2.07223 33. RY*( 7) C 1 0.00004 2.57535 34. RY*( 8) C 1 0.00001 2.08988 35. RY*( 9) C 1 0.00001 2.16662 36. RY*( 10) C 1 0.00000 3.23309 37. RY*( 1) C 2 0.00460 1.19010 38. RY*( 2) C 2 0.00247 0.76131 39. RY*( 3) C 2 0.00203 0.79871 40. RY*( 4) C 2 0.00039 1.22481 41. RY*( 5) C 2 0.00019 2.18356 42. RY*( 6) C 2 0.00010 1.87808 43. RY*( 7) C 2 0.00002 4.12680 44. RY*( 8) C 2 0.00002 2.36641 45. RY*( 9) C 2 0.00000 1.81949 46. RY*( 10) C 2 0.00001 2.03342 47. RY*( 1) C 3 0.00571 1.20484 48. RY*( 2) C 3 0.00286 0.78753 49. RY*( 3) C 3 0.00084 1.41112 50. RY*( 4) C 3 0.00029 1.21282 51. RY*( 5) C 3 0.00016 2.17865 52. RY*( 6) C 3 0.00008 1.27427 53. RY*( 7) C 3 0.00006 3.27184 54. RY*( 8) C 3 0.00001 3.23998 55. RY*( 9) C 3 0.00001 2.18452 56. RY*( 10) C 3 0.00000 1.77549 57. RY*( 1) C 4 0.00571 1.20484 58. RY*( 2) C 4 0.00286 0.78753 59. RY*( 3) C 4 0.00084 1.41112 60. RY*( 4) C 4 0.00029 1.21282 61. RY*( 5) C 4 0.00016 2.17865 62. RY*( 6) C 4 0.00008 1.27427 63. RY*( 7) C 4 0.00006 3.27184 64. RY*( 8) C 4 0.00001 3.23998 65. RY*( 9) C 4 0.00001 2.18452 66. RY*( 10) C 4 0.00000 1.77549 67. RY*( 1) C 5 0.00460 1.19010 68. RY*( 2) C 5 0.00247 0.76131 69. RY*( 3) C 5 0.00203 0.79871 70. RY*( 4) C 5 0.00039 1.22481 71. RY*( 5) C 5 0.00019 2.18356 72. RY*( 6) C 5 0.00010 1.87808 73. RY*( 7) C 5 0.00002 4.12680 74. RY*( 8) C 5 0.00002 2.36641 75. RY*( 9) C 5 0.00000 1.81949 76. RY*( 10) C 5 0.00001 2.03342 77. RY*( 1) C 6 0.00402 0.96535 78. RY*( 2) C 6 0.00146 1.09656 79. RY*( 3) C 6 0.00116 0.80775 80. RY*( 4) C 6 0.00043 1.70271 81. RY*( 5) C 6 0.00028 1.76374 82. RY*( 6) C 6 0.00011 2.07223 83. RY*( 7) C 6 0.00004 2.57535 84. RY*( 8) C 6 0.00001 2.08988 85. RY*( 9) C 6 0.00001 2.16662 86. RY*( 10) C 6 0.00000 3.23309 87. RY*( 1) C 7 0.00386 1.06058 88. RY*( 2) C 7 0.00133 1.08154 89. RY*( 3) C 7 0.00104 0.74018 90. RY*( 4) C 7 0.00035 1.40106 91. RY*( 5) C 7 0.00024 1.93236 92. RY*( 6) C 7 0.00013 2.10441 93. RY*( 7) C 7 0.00006 2.34109 94. RY*( 8) C 7 0.00001 1.92627 95. RY*( 9) C 7 0.00001 2.13382 96. RY*( 10) C 7 0.00000 3.64172 97. RY*( 1) H 8 0.00134 0.65872 98. RY*( 1) H 9 0.00171 0.66372 99. RY*( 1) H 10 0.00130 0.66037 100. RY*( 1) H 11 0.00158 0.67007 101. RY*( 1) H 12 0.00110 0.60696 102. RY*( 1) H 13 0.00121 0.60533 103. RY*( 1) H 14 0.00121 0.60533 104. RY*( 1) H 15 0.00110 0.60696 105. RY*( 1) H 16 0.00158 0.67007 106. RY*( 1) H 17 0.00130 0.66037 107. BD*( 1) C 1 - C 2 0.01997 0.44558 108. BD*( 1) C 1 - C 7 0.01745 0.39564 109. BD*( 1) C 1 - H 16 0.01745 0.44472 110. BD*( 1) C 1 - H 17 0.01020 0.45182 111. BD*( 1) C 2 - C 3 0.01583 0.68040 112. BD*( 2) C 2 - C 3 0.09897 0.06947 113. BD*( 1) C 2 - H 15 0.01187 0.48320 114. BD*( 1) C 3 - C 4 0.02398 0.51346 115. BD*( 1) C 3 - H 14 0.01141 0.48139 116. BD*( 1) C 4 - C 5 0.01583 0.68040 117. BD*( 2) C 4 - C 5 0.09897 0.06947 118. BD*( 1) C 4 - H 13 0.01141 0.48139 119. BD*( 1) C 5 - C 6 0.01997 0.44558 120. BD*( 1) C 5 - H 12 0.01187 0.48320 121. BD*( 1) C 6 - C 7 0.01745 0.39564 122. BD*( 1) C 6 - H 10 0.01020 0.45182 123. BD*( 1) C 6 - H 11 0.01745 0.44472 124. BD*( 1) C 7 - H 8 0.00955 0.45843 125. BD*( 1) C 7 - H 9 0.01378 0.46204 ------------------------------- Total Lewis 51.47120 ( 98.9831%) Valence non-Lewis 0.45361 ( 0.8723%) Rydberg non-Lewis 0.07519 ( 0.1446%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-47\SP\RB3LYP\6-31G(d)\C7H10\AVANAARTSEN\12-Apr-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \C7H10\\0,1\C\C,1,1.505606524\C,2,1.345784206,1,128.4295391\C,3,1.4649 06,2,130.1072133,1,-2.3133937,0\C,4,1.345784206,3,130.1072133,2,0.,0\C ,5,1.505606524,4,128.4295391,3,2.3133937,0\C,1,1.535820412,2,116.34138 98,3,-28.40261896,0\H,7,1.097726044,1,108.018633,2,-170.6676866,0\H,7, 1.097217606,1,109.0406516,2,-55.26474656,0\H,6,1.099101623,5,107.98368 05,4,150.2609108,0\H,6,1.102202265,5,109.273103,4,-96.16412334,0\H,5,1 .08998011,4,116.6330378,3,-177.7036229,0\H,4,1.089724402,3,113.6995808 ,2,-178.2374783,0\H,3,1.089724402,4,113.6995808,5,178.2374783,0\H,2,1. 08998011,3,116.6330378,4,177.7036229,0\H,1,1.102202265,2,109.273103,3, 96.16412334,0\H,1,1.099101623,2,107.9836805,3,-150.2609108,0\\Version= ES64L-G16RevB.01\State=1-A'\HF=-272.7309103\RMSD=2.278e-09\Dipole=-0.0 496105,-0.0101722,-0.2435681\Quadrupole=1.1226037,-2.0940285,0.9714248 ,-0.0767066,-0.0283637,0.1231385\PG=CS [SG(C1H2),X(C6H8)]\\@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 42.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 42.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:44:01 2019.