Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610676/Gau-1441.inp" -scrdir="/scratch/webmo-5066/610676/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1442. 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; ----- C6H12 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 C 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 12 B13 7 A12 8 D11 0 H 12 B14 7 A13 8 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.309 B7 1.54 B8 1.09 B9 1.09 B10 1.09 B11 1.54 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 109.47122 A8 109.47122 A9 109.47122 A10 120. A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 D1 180. D2 -60. D3 60. D4 180. D5 180. D6 0. D7 120. D8 -120. D9 -180. D10 180. D11 -60. D12 60. D13 -180. D14 -60. D15 60. 12 tetrahedral angles replaced. 12 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 1 0 1.134504 0.000000 3.381648 5 1 0 1.905250 -0.889981 2.046676 6 1 0 1.905250 0.889981 2.046676 7 6 0 -1.133627 0.000000 2.194500 8 6 0 -1.133627 0.000000 3.734500 9 1 0 -0.105965 0.000000 4.097833 10 1 0 -1.647458 0.889981 4.097833 11 1 0 -1.647458 -0.889981 4.097833 12 6 0 -2.467306 0.000000 1.424500 13 1 0 -2.268131 0.000000 0.352852 14 1 0 -3.038878 -0.889981 1.687824 15 1 0 -3.038878 0.889981 1.687824 16 1 0 -1.027662 0.000000 -0.363333 17 1 0 0.513831 0.889981 -0.363333 18 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 H 3.566881 2.163046 1.090000 0.000000 5 H 2.934438 2.163046 1.090000 1.779963 0.000000 6 H 2.934438 2.163046 1.090000 1.779963 1.779963 7 C 2.470008 1.309000 2.470008 2.560027 3.169968 8 C 3.902768 2.470008 2.849000 2.295414 3.588258 9 H 4.099203 2.560027 2.295414 1.432371 3.007375 10 H 4.505377 3.169968 3.588258 3.007375 4.471829 11 H 4.505377 3.169968 3.588258 3.007375 4.102315 12 C 2.849000 2.470008 3.902768 4.099203 4.505377 13 H 2.295414 2.560027 4.099203 4.555385 4.591103 14 H 3.588258 3.169968 4.505377 4.591103 4.957134 15 H 3.588258 3.169968 4.505377 4.591103 5.267015 16 H 1.090000 2.163046 3.566881 4.324332 3.898998 17 H 1.090000 2.163046 2.934438 3.898998 3.303401 18 H 1.090000 2.163046 2.934438 3.898998 2.782839 6 7 8 9 10 6 H 0.000000 7 C 3.169968 0.000000 8 C 3.588258 1.540000 0.000000 9 H 3.007375 2.163046 1.090000 0.000000 10 H 4.102315 2.163046 1.090000 1.779963 0.000000 11 H 4.471829 2.163046 1.090000 1.779963 1.779963 12 C 4.505377 1.540000 2.667358 3.566881 2.934438 13 H 4.591103 2.163046 3.566881 4.324332 3.898998 14 H 5.267015 2.163046 2.934438 3.898998 3.303401 15 H 4.957134 2.163046 2.934438 3.898998 2.782839 16 H 3.898998 2.560027 4.099203 4.555385 4.591103 17 H 2.782839 3.169968 4.505377 4.591103 4.957134 18 H 3.303401 3.169968 4.505377 4.591103 5.267015 11 12 13 14 15 11 H 0.000000 12 C 2.934438 0.000000 13 H 3.898998 1.090000 0.000000 14 H 2.782839 1.090000 1.779963 0.000000 15 H 3.303401 1.090000 1.779963 1.779963 0.000000 16 H 4.591103 2.295414 1.432371 3.007375 3.007375 17 H 5.267015 3.588258 3.007375 4.471829 4.102315 18 H 4.957134 3.588258 3.007375 4.102315 4.471829 16 17 18 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 Stoichiometry C6H12 Framework group D2H[C2(C.C),SG"(C4H4),X(H8)] Deg. of freedom 8 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424500 1.333679 0.000000 2 6 0 -0.654500 0.000000 -0.000000 3 6 0 -1.424500 -1.333679 -0.000000 4 1 0 -0.716185 -2.162166 -0.000000 5 1 0 -2.051157 -1.391420 0.889981 6 1 0 -2.051157 -1.391420 -0.889981 7 6 0 0.654500 -0.000000 -0.000000 8 6 0 1.424500 -1.333679 0.000000 9 1 0 0.716185 -2.162166 0.000000 10 1 0 2.051157 -1.391420 -0.889981 11 1 0 2.051157 -1.391420 0.889981 12 6 0 1.424500 1.333679 0.000000 13 1 0 0.716185 2.162166 -0.000000 14 1 0 2.051157 1.391420 0.889981 15 1 0 2.051157 1.391420 -0.889981 16 1 0 -0.716185 2.162166 0.000000 17 1 0 -2.051157 1.391420 -0.889981 18 1 0 -2.051157 1.391420 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0039702 3.3678979 1.9179109 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 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 **** 5 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 **** 6 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 **** 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 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 **** 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 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 **** 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 **** 18 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 23 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 7 symmetry adapted cartesian basis functions of AU symmetry. There are 9 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 23 symmetry adapted cartesian basis functions of B3U symmetry. There are 23 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of B1G symmetry. There are 9 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 7 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 18 symmetry adapted basis functions of B2U symmetry. There are 23 symmetry adapted basis functions of B3U symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.8316091179 Hartrees. NAtoms= 18 NActive= 18 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 1.78D-03 NBF= 23 18 9 7 7 9 18 23 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 23 18 9 7 7 9 18 23 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 (B1G) (B3U) (B2U) (AG) (AG) (B3U) (AG) (B3U) (B2U) (B1G) (AG) (B3U) (AG) (B2U) (B1U) (B2G) (B2U) (B3G) (AU) (AG) (B3U) (B1G) (B1G) (B1U) Virtual (B2G) (AG) (B2U) (AG) (B3U) (B2U) (B1U) (B3G) (B3U) (AG) (B2G) (B1G) (B2U) (AU) (B3U) (B1G) (B1G) (AG) (B3U) (B2U) (B1U) (B3G) (B3U) (AG) (B3U) (B1G) (B2G) (AG) (AU) (B1U) (B2U) (B1G) (B2G) (AG) (B2U) (B3U) (B1U) (B2G) (B3G) (B2U) (AU) (B1G) (AG) (B3U) (AG) (B2U) (B3U) (B1G) (AG) (B3U) (B1G) (B1U) (B3G) (B2U) (AU) (B3U) (B1G) (B2U) (B1G) (AG) (B2G) (B3U) (B2U) (B1U) (B3G) (AG) (AG) (B3U) (B1G) (AU) (B1U) (B2G) (B2U) (B3G) (B1G) (B3U) (AG) (AU) (AG) (B2G) (B2U) (B3U) (B3U) (B1G) (AG) (B3U) (B2U) (AG) (B1G) (B3U) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=24305729. 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) = -235.830206742 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (B1G) (B2U) (B3U) (AG) (AG) (B3U) (B2U) (B1G) (AG) (AG) (B3U) (B2U) (B1U) (B2G) (B3G) (B2U) (AU) (B3U) (B1G) (AG) (B1G) (B1U) Virtual (B2G) (AG) (B3U) (AG) (B2U) (B2U) (B1U) (B3G) (B1G) (B2G) (AU) (AG) (B3U) (B2U) (B3U) (B1G) (B1G) (AG) (B1U) (B3G) (B2U) (B3U) (B3U) (AG) (B3U) (B1G) (AG) (B2G) (AU) (B1U) (B2U) (B1G) (B2G) (AG) (B2U) (B3U) (B1U) (B2G) (B3G) (B2U) (AU) (B1G) (B3U) (AG) (AG) (B2U) (B3U) (B1G) (AG) (B3U) (B1G) (B1U) (B2U) (B3G) (AU) (B3U) (B1G) (B1G) (B2U) (AG) (B2G) (B3U) (B2U) (B1U) (B3G) (AG) (AG) (B3U) (AU) (B1G) (B1U) (B2G) (B2U) (B3G) (B1G) (B3U) (AG) (AU) (AG) (B2G) (B2U) (B3U) (B3U) (B1G) (AG) (B3U) (B2U) (AG) (B1G) (B3U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17383 -10.17278 -10.16985 -10.16984 -10.16983 Alpha occ. eigenvalues -- -10.16983 -0.81540 -0.72497 -0.70901 -0.66513 Alpha occ. eigenvalues -- -0.61952 -0.47656 -0.46651 -0.44368 -0.43423 Alpha occ. eigenvalues -- -0.40946 -0.38873 -0.38826 -0.38245 -0.35670 Alpha occ. eigenvalues -- -0.34477 -0.34126 -0.30109 -0.22250 Alpha virt. eigenvalues -- 0.05371 0.09268 0.12915 0.13259 0.14311 Alpha virt. eigenvalues -- 0.15694 0.16873 0.17314 0.18112 0.19380 Alpha virt. eigenvalues -- 0.21182 0.22393 0.23092 0.23350 0.27182 Alpha virt. eigenvalues -- 0.31473 0.38865 0.49731 0.50853 0.50938 Alpha virt. eigenvalues -- 0.51977 0.52255 0.53447 0.56459 0.64058 Alpha virt. eigenvalues -- 0.69222 0.69591 0.70000 0.70520 0.71932 Alpha virt. eigenvalues -- 0.73513 0.75111 0.76860 0.80917 0.83655 Alpha virt. eigenvalues -- 0.86492 0.87029 0.90669 0.92103 0.92105 Alpha virt. eigenvalues -- 0.92774 0.93509 0.95096 0.95120 0.98255 Alpha virt. eigenvalues -- 0.99989 1.00897 1.04616 1.13027 1.26296 Alpha virt. eigenvalues -- 1.31261 1.36884 1.41344 1.41594 1.49466 Alpha virt. eigenvalues -- 1.49903 1.53697 1.76868 1.77251 1.81971 Alpha virt. eigenvalues -- 1.85172 1.88393 1.92273 1.98342 2.00859 Alpha virt. eigenvalues -- 2.02340 2.07802 2.10379 2.14345 2.15747 Alpha virt. eigenvalues -- 2.23679 2.24536 2.24565 2.34230 2.37366 Alpha virt. eigenvalues -- 2.39923 2.44623 2.47229 2.50228 2.51985 Alpha virt. eigenvalues -- 2.54913 2.72166 2.96036 3.05695 4.09901 Alpha virt. eigenvalues -- 4.19056 4.27474 4.33739 4.34607 4.60063 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B3U)--O (B1G)--O (B2U)--O (B3U)--O Eigenvalues -- -10.17383 -10.17278 -10.16985 -10.16984 -10.16983 1 1 C 1S 0.01762 0.02477 0.49652 0.49649 0.49588 2 2S 0.00077 0.00126 0.02532 0.02521 0.02518 3 2PX -0.00013 -0.00010 -0.00003 -0.00010 0.00009 4 2PY 0.00014 0.00008 -0.00001 -0.00007 0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00162 0.00163 -0.01121 -0.00957 -0.01016 7 3PX 0.00072 0.00123 -0.00089 -0.00032 -0.00081 8 3PY -0.00086 -0.00034 0.00061 0.00083 0.00043 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00026 -0.00036 -0.00452 -0.00458 -0.00448 11 4YY -0.00042 -0.00058 -0.00453 -0.00458 -0.00459 12 4ZZ -0.00020 -0.00023 -0.00442 -0.00451 -0.00445 13 4XY 0.00011 0.00013 0.00006 0.00009 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70138 0.70139 0.00000 0.00000 -0.03521 17 2S 0.03447 0.03552 0.00000 0.00000 -0.00183 18 2PX -0.00026 0.00030 0.00000 0.00000 0.00011 19 2PY 0.00000 0.00000 -0.00016 -0.00029 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00727 -0.01824 0.00000 0.00000 0.00494 22 3PX 0.00101 -0.00482 0.00000 0.00000 -0.00205 23 3PY 0.00000 0.00000 0.00459 0.00273 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00650 -0.00616 0.00000 0.00000 0.00000 26 4YY -0.00680 -0.00636 0.00000 0.00000 0.00000 27 4ZZ -0.00676 -0.00648 0.00000 0.00000 0.00026 28 4XY 0.00000 0.00000 0.00020 0.00007 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.01762 0.02477 -0.49652 -0.49649 0.49588 32 2S 0.00077 0.00126 -0.02532 -0.02521 0.02518 33 2PX -0.00013 -0.00010 0.00003 0.00010 0.00009 34 2PY -0.00014 -0.00008 -0.00001 -0.00007 -0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00162 0.00163 0.01121 0.00957 -0.01016 37 3PX 0.00072 0.00123 0.00089 0.00032 -0.00081 38 3PY 0.00086 0.00034 0.00061 0.00083 -0.00043 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00026 -0.00036 0.00452 0.00458 -0.00448 41 4YY -0.00042 -0.00058 0.00453 0.00458 -0.00459 42 4ZZ -0.00020 -0.00023 0.00442 0.00451 -0.00445 43 4XY -0.00011 -0.00013 0.00006 0.00009 -0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00008 -0.00007 0.00002 0.00003 -0.00002 47 2S -0.00008 -0.00064 -0.00262 -0.00121 0.00266 48 5 H 1S -0.00011 -0.00011 -0.00004 -0.00003 0.00001 49 2S 0.00032 0.00039 -0.00154 -0.00154 0.00133 50 6 H 1S -0.00011 -0.00011 -0.00004 -0.00003 0.00001 51 2S 0.00032 0.00039 -0.00154 -0.00154 0.00133 52 7 C 1S 0.70138 -0.70139 0.00000 0.00000 0.03521 53 2S 0.03447 -0.03552 0.00000 0.00000 0.00183 54 2PX 0.00026 0.00030 0.00000 0.00000 0.00011 55 2PY 0.00000 0.00000 0.00016 -0.00029 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S -0.00727 0.01824 0.00000 0.00000 -0.00494 58 3PX -0.00101 -0.00482 0.00000 0.00000 -0.00205 59 3PY 0.00000 0.00000 -0.00459 0.00273 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00650 0.00616 0.00000 0.00000 -0.00000 62 4YY -0.00680 0.00636 0.00000 0.00000 -0.00000 63 4ZZ -0.00676 0.00648 0.00000 0.00000 -0.00026 64 4XY 0.00000 0.00000 0.00020 -0.00007 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 C 1S 0.01762 -0.02477 0.49652 -0.49649 -0.49588 68 2S 0.00077 -0.00126 0.02532 -0.02521 -0.02518 69 2PX 0.00013 -0.00010 0.00003 -0.00010 0.00009 70 2PY -0.00014 0.00008 0.00001 -0.00007 0.00005 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00162 -0.00163 -0.01121 0.00957 0.01016 73 3PX -0.00072 0.00123 0.00089 -0.00032 -0.00081 74 3PY 0.00086 -0.00034 -0.00061 0.00083 0.00043 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX -0.00026 0.00036 -0.00452 0.00458 0.00448 77 4YY -0.00042 0.00058 -0.00453 0.00458 0.00459 78 4ZZ -0.00020 0.00023 -0.00442 0.00451 0.00445 79 4XY 0.00011 -0.00013 0.00006 -0.00009 -0.00001 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00008 0.00007 -0.00002 0.00003 0.00002 83 2S -0.00008 0.00064 0.00262 -0.00121 -0.00266 84 10 H 1S -0.00011 0.00011 0.00004 -0.00003 -0.00001 85 2S 0.00032 -0.00039 0.00154 -0.00154 -0.00133 86 11 H 1S -0.00011 0.00011 0.00004 -0.00003 -0.00001 87 2S 0.00032 -0.00039 0.00154 -0.00154 -0.00133 88 12 C 1S 0.01762 -0.02477 -0.49652 0.49649 -0.49588 89 2S 0.00077 -0.00126 -0.02532 0.02521 -0.02518 90 2PX 0.00013 -0.00010 -0.00003 0.00010 0.00009 91 2PY 0.00014 -0.00008 0.00001 -0.00007 -0.00005 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00162 -0.00163 0.01121 -0.00957 0.01016 94 3PX -0.00072 0.00123 -0.00089 0.00032 -0.00081 95 3PY -0.00086 0.00034 -0.00061 0.00083 -0.00043 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX -0.00026 0.00036 0.00452 -0.00458 0.00448 98 4YY -0.00042 0.00058 0.00453 -0.00458 0.00459 99 4ZZ -0.00020 0.00023 0.00442 -0.00451 0.00445 100 4XY -0.00011 0.00013 0.00006 -0.00009 0.00001 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00008 0.00007 0.00002 -0.00003 0.00002 104 2S -0.00008 0.00064 -0.00262 0.00121 -0.00266 105 14 H 1S -0.00011 0.00011 -0.00004 0.00003 -0.00001 106 2S 0.00032 -0.00039 -0.00154 0.00154 -0.00133 107 15 H 1S -0.00011 0.00011 -0.00004 0.00003 -0.00001 108 2S 0.00032 -0.00039 -0.00154 0.00154 -0.00133 109 16 H 1S -0.00008 -0.00007 -0.00002 -0.00003 -0.00002 110 2S -0.00008 -0.00064 0.00262 0.00121 0.00266 111 17 H 1S -0.00011 -0.00011 0.00004 0.00003 0.00001 112 2S 0.00032 0.00039 0.00154 0.00154 0.00133 113 18 H 1S -0.00011 -0.00011 0.00004 0.00003 0.00001 114 2S 0.00032 0.00039 0.00154 0.00154 0.00133 6 7 8 9 10 (AG)--O (AG)--O (B3U)--O (B2U)--O (B1G)--O Eigenvalues -- -10.16983 -0.81540 -0.72497 -0.70901 -0.66513 1 1 C 1S 0.49609 -0.06675 -0.09308 -0.09566 -0.10267 2 2S 0.02481 0.12318 0.17867 0.18237 0.19938 3 2PX -0.00001 0.02917 -0.00242 0.01860 -0.01202 4 2PY 0.00003 -0.03233 -0.02933 0.01376 0.01534 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00741 0.10283 0.15771 0.17169 0.19625 7 3PX -0.00015 0.00980 -0.00145 0.00890 -0.00553 8 3PY 0.00007 -0.00487 -0.00171 0.00389 0.01035 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00463 0.00172 -0.00077 0.00195 0.00014 11 4YY -0.00467 0.00255 0.00157 -0.00323 -0.00296 12 4ZZ -0.00467 -0.00237 0.00056 -0.00040 0.00232 13 4XY 0.00003 -0.00330 -0.00021 0.00209 0.00254 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.02511 -0.12837 -0.06858 0.00000 0.00000 17 2S -0.00144 0.24478 0.13265 0.00000 0.00000 18 2PX 0.00001 0.05863 -0.09354 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.12295 0.08894 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00325 0.15262 0.08430 0.00000 0.00000 22 3PX -0.00051 0.00000 -0.03586 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.02107 0.01922 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00011 0.00441 -0.00510 0.00000 0.00000 26 4YY -0.00010 -0.00026 0.00832 0.00000 0.00000 27 4ZZ 0.00006 -0.01327 -0.00648 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.00475 -0.01197 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.49609 -0.06675 -0.09308 0.09566 0.10267 32 2S 0.02481 0.12318 0.17867 -0.18237 -0.19938 33 2PX -0.00001 0.02917 -0.00242 -0.01860 0.01202 34 2PY -0.00003 0.03233 0.02933 0.01376 0.01534 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00741 0.10283 0.15771 -0.17169 -0.19625 37 3PX -0.00015 0.00980 -0.00145 -0.00890 0.00553 38 3PY -0.00007 0.00487 0.00171 0.00389 0.01035 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00463 0.00172 -0.00077 -0.00195 -0.00014 41 4YY -0.00467 0.00255 0.00157 0.00323 0.00296 42 4ZZ -0.00467 -0.00237 0.00056 0.00040 -0.00232 43 4XY -0.00003 0.00330 0.00021 0.00209 0.00254 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00008 0.04308 0.04682 -0.08546 -0.06648 47 2S 0.00131 0.00753 0.00474 -0.02818 -0.01282 48 5 H 1S -0.00007 0.03268 0.06106 -0.05903 -0.07521 49 2S 0.00123 0.00423 0.01526 -0.01432 -0.02101 50 6 H 1S -0.00007 0.03268 0.06106 -0.05903 -0.07521 51 2S 0.00123 0.00423 0.01526 -0.01432 -0.02101 52 7 C 1S -0.02511 -0.12837 0.06858 0.00000 0.00000 53 2S -0.00144 0.24478 -0.13265 0.00000 0.00000 54 2PX -0.00001 -0.05863 -0.09354 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.12295 -0.08894 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00325 0.15262 -0.08430 0.00000 0.00000 58 3PX 0.00051 -0.00000 -0.03586 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.02107 -0.01922 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00011 0.00441 0.00510 0.00000 0.00000 62 4YY -0.00010 -0.00026 -0.00832 0.00000 0.00000 63 4ZZ 0.00006 -0.01327 0.00648 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00475 -0.01197 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 C 1S 0.49609 -0.06675 0.09308 0.09566 -0.10267 68 2S 0.02481 0.12318 -0.17867 -0.18237 0.19938 69 2PX 0.00001 -0.02917 -0.00242 0.01860 0.01202 70 2PY -0.00003 0.03233 -0.02933 0.01376 -0.01534 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00741 0.10283 -0.15771 -0.17169 0.19625 73 3PX 0.00015 -0.00980 -0.00145 0.00890 0.00553 74 3PY -0.00007 0.00487 -0.00171 0.00389 -0.01035 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX -0.00463 0.00172 0.00077 -0.00195 0.00014 77 4YY -0.00467 0.00255 -0.00157 0.00323 -0.00296 78 4ZZ -0.00467 -0.00237 -0.00056 0.00040 0.00232 79 4XY 0.00003 -0.00330 0.00021 -0.00209 0.00254 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00008 0.04308 -0.04682 -0.08546 0.06648 83 2S 0.00131 0.00753 -0.00474 -0.02818 0.01282 84 10 H 1S -0.00007 0.03268 -0.06106 -0.05903 0.07521 85 2S 0.00123 0.00423 -0.01526 -0.01432 0.02101 86 11 H 1S -0.00007 0.03268 -0.06106 -0.05903 0.07521 87 2S 0.00123 0.00423 -0.01526 -0.01432 0.02101 88 12 C 1S 0.49609 -0.06675 0.09308 -0.09566 0.10267 89 2S 0.02481 0.12318 -0.17867 0.18237 -0.19938 90 2PX 0.00001 -0.02917 -0.00242 -0.01860 -0.01202 91 2PY 0.00003 -0.03233 0.02933 0.01376 -0.01534 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00741 0.10283 -0.15771 0.17169 -0.19625 94 3PX 0.00015 -0.00980 -0.00145 -0.00890 -0.00553 95 3PY 0.00007 -0.00487 0.00171 0.00389 -0.01035 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX -0.00463 0.00172 0.00077 0.00195 -0.00014 98 4YY -0.00467 0.00255 -0.00157 -0.00323 0.00296 99 4ZZ -0.00467 -0.00237 -0.00056 -0.00040 -0.00232 100 4XY -0.00003 0.00330 -0.00021 -0.00209 0.00254 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00008 0.04308 -0.04682 0.08546 -0.06648 104 2S 0.00131 0.00753 -0.00474 0.02818 -0.01282 105 14 H 1S -0.00007 0.03268 -0.06106 0.05903 -0.07521 106 2S 0.00123 0.00423 -0.01526 0.01432 -0.02101 107 15 H 1S -0.00007 0.03268 -0.06106 0.05903 -0.07521 108 2S 0.00123 0.00423 -0.01526 0.01432 -0.02101 109 16 H 1S -0.00008 0.04308 0.04682 0.08546 0.06648 110 2S 0.00131 0.00753 0.00474 0.02818 0.01282 111 17 H 1S -0.00007 0.03268 0.06106 0.05903 0.07521 112 2S 0.00123 0.00423 0.01526 0.01432 0.02101 113 18 H 1S -0.00007 0.03268 0.06106 0.05903 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11 4YY -0.00065 12 4ZZ 0.00613 13 4XY 0.00960 14 4XZ 0.01140 15 4YZ 0.00206 16 2 C 1S 1.99194 17 2S 0.70561 18 2PX 0.76805 19 2PY 0.68970 20 2PZ 0.58760 21 3S 0.46389 22 3PX 0.15409 23 3PY 0.11009 24 3PZ 0.40470 25 4XX 0.00139 26 4YY 0.00188 27 4ZZ -0.02334 28 4XY 0.01395 29 4XZ 0.00903 30 4YZ 0.00324 31 3 C 1S 1.99194 32 2S 0.67652 33 2PX 0.72140 34 2PY 0.69614 35 2PZ 0.71603 36 3S 0.64376 37 3PX 0.35785 38 3PY 0.31842 39 3PZ 0.35576 40 4XX 0.00010 41 4YY -0.00065 42 4ZZ 0.00613 43 4XY 0.00960 44 4XZ 0.01140 45 4YZ 0.00206 46 4 H 1S 0.53721 47 2S 0.31380 48 5 H 1S 0.52724 49 2S 0.32357 50 6 H 1S 0.52724 51 2S 0.32357 52 7 C 1S 1.99194 53 2S 0.70561 54 2PX 0.76805 55 2PY 0.68970 56 2PZ 0.58760 57 3S 0.46389 58 3PX 0.15409 59 3PY 0.11009 60 3PZ 0.40470 61 4XX 0.00139 62 4YY 0.00188 63 4ZZ -0.02334 64 4XY 0.01395 65 4XZ 0.00903 66 4YZ 0.00324 67 8 C 1S 1.99194 68 2S 0.67652 69 2PX 0.72140 70 2PY 0.69614 71 2PZ 0.71603 72 3S 0.64376 73 3PX 0.35785 74 3PY 0.31842 75 3PZ 0.35576 76 4XX 0.00010 77 4YY -0.00065 78 4ZZ 0.00613 79 4XY 0.00960 80 4XZ 0.01140 81 4YZ 0.00206 82 9 H 1S 0.53721 83 2S 0.31380 84 10 H 1S 0.52724 85 2S 0.32357 86 11 H 1S 0.52724 87 2S 0.32357 88 12 C 1S 1.99194 89 2S 0.67652 90 2PX 0.72140 91 2PY 0.69614 92 2PZ 0.71603 93 3S 0.64376 94 3PX 0.35785 95 3PY 0.31842 96 3PZ 0.35576 97 4XX 0.00010 98 4YY -0.00065 99 4ZZ 0.00613 100 4XY 0.00960 101 4XZ 0.01140 102 4YZ 0.00206 103 13 H 1S 0.53721 104 2S 0.31380 105 14 H 1S 0.52724 106 2S 0.32357 107 15 H 1S 0.52724 108 2S 0.32357 109 16 H 1S 0.53721 110 2S 0.31380 111 17 H 1S 0.52724 112 2S 0.32357 113 18 H 1S 0.52724 114 2S 0.32357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218068 0.352773 -0.078760 0.004866 -0.000118 -0.000118 2 C 0.352773 4.675592 0.352773 -0.032208 -0.031445 -0.031445 3 C -0.078760 0.352773 5.218068 0.363455 0.362295 0.362295 4 H 0.004866 -0.032208 0.363455 0.573020 -0.026072 -0.026072 5 H -0.000118 -0.031445 0.362295 -0.026072 0.577585 -0.033488 6 H -0.000118 -0.031445 0.362295 -0.026072 -0.033488 0.577585 7 C -0.026627 0.767744 -0.026627 -0.007750 -0.002026 -0.002026 8 C 0.009469 -0.026627 -0.054891 -0.009093 0.001673 0.001673 9 H -0.000117 -0.007750 -0.009093 0.011652 -0.000192 -0.000192 10 H -0.000194 -0.002026 0.001673 -0.000192 -0.000071 0.000080 11 H -0.000194 -0.002026 0.001673 -0.000192 0.000080 -0.000071 12 C -0.054891 -0.026627 0.009469 -0.000117 -0.000194 -0.000194 13 H -0.009093 -0.007750 -0.000117 0.000038 -0.000011 -0.000011 14 H 0.001673 -0.002026 -0.000194 -0.000011 0.000025 -0.000006 15 H 0.001673 -0.002026 -0.000194 -0.000011 -0.000006 0.000025 16 H 0.363455 -0.032208 0.004866 -0.000216 -0.000045 -0.000045 17 H 0.362295 -0.031445 -0.000118 -0.000045 -0.000683 0.003501 18 H 0.362295 -0.031445 -0.000118 -0.000045 0.003501 -0.000683 7 8 9 10 11 12 1 C -0.026627 0.009469 -0.000117 -0.000194 -0.000194 -0.054891 2 C 0.767744 -0.026627 -0.007750 -0.002026 -0.002026 -0.026627 3 C -0.026627 -0.054891 -0.009093 0.001673 0.001673 0.009469 4 H -0.007750 -0.009093 0.011652 -0.000192 -0.000192 -0.000117 5 H -0.002026 0.001673 -0.000192 -0.000071 0.000080 -0.000194 6 H -0.002026 0.001673 -0.000192 0.000080 -0.000071 -0.000194 7 C 4.675592 0.352773 -0.032208 -0.031445 -0.031445 0.352773 8 C 0.352773 5.218068 0.363455 0.362295 0.362295 -0.078760 9 H -0.032208 0.363455 0.573020 -0.026072 -0.026072 0.004866 10 H -0.031445 0.362295 -0.026072 0.577585 -0.033488 -0.000118 11 H -0.031445 0.362295 -0.026072 -0.033488 0.577585 -0.000118 12 C 0.352773 -0.078760 0.004866 -0.000118 -0.000118 5.218068 13 H -0.032208 0.004866 -0.000216 -0.000045 -0.000045 0.363455 14 H -0.031445 -0.000118 -0.000045 -0.000683 0.003501 0.362295 15 H -0.031445 -0.000118 -0.000045 0.003501 -0.000683 0.362295 16 H -0.007750 -0.000117 0.000038 -0.000011 -0.000011 -0.009093 17 H -0.002026 -0.000194 -0.000011 0.000025 -0.000006 0.001673 18 H -0.002026 -0.000194 -0.000011 -0.000006 0.000025 0.001673 13 14 15 16 17 18 1 C -0.009093 0.001673 0.001673 0.363455 0.362295 0.362295 2 C -0.007750 -0.002026 -0.002026 -0.032208 -0.031445 -0.031445 3 C -0.000117 -0.000194 -0.000194 0.004866 -0.000118 -0.000118 4 H 0.000038 -0.000011 -0.000011 -0.000216 -0.000045 -0.000045 5 H -0.000011 0.000025 -0.000006 -0.000045 -0.000683 0.003501 6 H -0.000011 -0.000006 0.000025 -0.000045 0.003501 -0.000683 7 C -0.032208 -0.031445 -0.031445 -0.007750 -0.002026 -0.002026 8 C 0.004866 -0.000118 -0.000118 -0.000117 -0.000194 -0.000194 9 H -0.000216 -0.000045 -0.000045 0.000038 -0.000011 -0.000011 10 H -0.000045 -0.000683 0.003501 -0.000011 0.000025 -0.000006 11 H -0.000045 0.003501 -0.000683 -0.000011 -0.000006 0.000025 12 C 0.363455 0.362295 0.362295 -0.009093 0.001673 0.001673 13 H 0.573020 -0.026072 -0.026072 0.011652 -0.000192 -0.000192 14 H -0.026072 0.577585 -0.033488 -0.000192 -0.000071 0.000080 15 H -0.026072 -0.033488 0.577585 -0.000192 0.000080 -0.000071 16 H 0.011652 -0.000192 -0.000192 0.573020 -0.026072 -0.026072 17 H -0.000192 -0.000071 0.000080 -0.026072 0.577585 -0.033488 18 H -0.000192 0.000080 -0.000071 -0.026072 -0.033488 0.577585 Mulliken charges: 1 1 C -0.506458 2 C 0.118169 3 C -0.506458 4 H 0.148992 5 H 0.149191 6 H 0.149191 7 C 0.118169 8 C -0.506458 9 H 0.148992 10 H 0.149191 11 H 0.149191 12 C -0.506458 13 H 0.148992 14 H 0.149191 15 H 0.149191 16 H 0.148992 17 H 0.149191 18 H 0.149191 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059084 2 C 0.118169 3 C -0.059084 7 C 0.118169 8 C -0.059084 12 C -0.059084 Electronic spatial extent (au): = 705.2632 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5897 YY= -39.2914 ZZ= -39.8989 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0037 YY= 0.3019 ZZ= -0.3056 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -488.5714 YYYY= -422.0207 ZZZZ= -68.1366 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -159.6021 XXZZ= -84.0437 YYZZ= -81.6125 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 2.428316091179D+02 E-N=-1.030338134623D+03 KE= 2.336192938594D+02 Symmetry AG KE= 7.390153451610D+01 Symmetry B1G KE= 3.982195568916D+01 Symmetry B2G KE= 1.871947721502D+00 Symmetry B3G KE= 1.984291424572D+00 Symmetry AU KE= 2.042445428797D+00 Symmetry B1U KE= 4.105990935300D+00 Symmetry B2U KE= 3.852271515730D+01 Symmetry B3U KE= 7.136841298664D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.173831 15.873188 2 (B3U)--O -10.172781 15.889952 3 (B1G)--O -10.169848 15.883327 4 (B2U)--O -10.169840 15.882492 5 (B3U)--O -10.169835 15.883196 6 (AG)--O -10.169825 15.880541 7 (AG)--O -0.815401 1.416290 8 (B3U)--O -0.724969 1.366377 9 (B2U)--O -0.709011 1.234993 10 (B1G)--O -0.665132 1.410093 11 (AG)--O -0.619519 1.493131 12 (AG)--O -0.476555 0.890667 13 (B3U)--O -0.466507 1.396234 14 (B2U)--O -0.443676 0.974280 15 (B1U)--O -0.434235 0.875545 16 (B2G)--O -0.409456 0.935974 17 (B3G)--O -0.388734 0.992146 18 (B2U)--O -0.388255 1.169592 19 (AU)--O -0.382448 1.021223 20 (B3U)--O -0.356703 1.148448 21 (B1G)--O -0.344774 1.216235 22 (AG)--O -0.341258 1.396951 23 (B1G)--O -0.301089 1.401323 24 (B1U)--O -0.222501 1.177450 25 (B2G)--V 0.053706 1.342198 26 (AG)--V 0.092676 1.065180 27 (B3U)--V 0.129148 0.926259 28 (AG)--V 0.132595 0.927012 29 (B2U)--V 0.143107 1.193398 30 (B2U)--V 0.156942 1.189577 31 (B1U)--V 0.168730 0.874402 32 (B3G)--V 0.173137 0.808312 33 (B1G)--V 0.181119 1.049982 34 (B2G)--V 0.193798 1.035490 35 (AU)--V 0.211821 1.007277 36 (AG)--V 0.223926 1.537335 37 (B3U)--V 0.230922 1.713812 38 (B2U)--V 0.233501 1.397640 39 (B3U)--V 0.271820 1.288024 40 (B1G)--V 0.314725 1.124727 41 (B1G)--V 0.388654 1.466682 42 (AG)--V 0.497314 1.861122 43 (B1U)--V 0.508527 1.746693 44 (B3G)--V 0.509380 1.689605 45 (B2U)--V 0.519772 1.962175 46 (B3U)--V 0.522547 1.974464 47 (B3U)--V 0.534470 1.757676 48 (AG)--V 0.564590 2.092521 49 (B3U)--V 0.640578 2.389299 50 (B1G)--V 0.692223 2.690688 51 (AG)--V 0.695907 1.702360 52 (B2G)--V 0.700003 2.081451 53 (AU)--V 0.705196 1.687336 54 (B1U)--V 0.719323 2.099087 55 (B2U)--V 0.735128 2.099817 56 (B1G)--V 0.751105 2.237840 57 (B2G)--V 0.768600 2.202685 58 (AG)--V 0.809168 2.317932 59 (B2U)--V 0.836554 2.328843 60 (B3U)--V 0.864921 2.622501 61 (B1U)--V 0.870294 2.482648 62 (B2G)--V 0.906690 2.527388 63 (B3G)--V 0.921031 2.523978 64 (B2U)--V 0.921045 2.333042 65 (AU)--V 0.927738 2.671239 66 (B1G)--V 0.935094 2.550822 67 (B3U)--V 0.950963 2.537685 68 (AG)--V 0.951204 2.535027 69 (AG)--V 0.982550 2.568715 70 (B2U)--V 0.999888 2.730958 71 (B3U)--V 1.008966 2.639722 72 (B1G)--V 1.046161 2.816740 73 (AG)--V 1.130272 2.006939 74 (B3U)--V 1.262965 2.662828 75 (B1G)--V 1.312612 2.454846 76 (B1U)--V 1.368840 2.542681 77 (B2U)--V 1.413440 2.502396 78 (B3G)--V 1.415941 2.541926 79 (AU)--V 1.494663 2.640834 80 (B3U)--V 1.499029 2.423446 81 (B1G)--V 1.536970 2.650840 82 (B1G)--V 1.768680 3.104540 83 (B2U)--V 1.772511 3.187475 84 (AG)--V 1.819706 3.159301 85 (B2G)--V 1.851722 2.955128 86 (B3U)--V 1.883929 3.182143 87 (B2U)--V 1.922728 3.090882 88 (B1U)--V 1.983423 3.177744 89 (B3G)--V 2.008585 3.199554 90 (AG)--V 2.023398 3.235137 91 (AG)--V 2.078023 3.365061 92 (B3U)--V 2.103792 3.452144 93 (AU)--V 2.143450 3.400627 94 (B1G)--V 2.157475 3.630889 95 (B1U)--V 2.236787 3.584840 96 (B2G)--V 2.245365 3.584833 97 (B2U)--V 2.245646 3.592977 98 (B3G)--V 2.342295 3.680698 99 (B1G)--V 2.373661 3.727881 100 (B3U)--V 2.399234 3.733447 101 (AG)--V 2.446230 3.878393 102 (AU)--V 2.472293 3.770932 103 (AG)--V 2.502285 3.988586 104 (B2G)--V 2.519845 3.791413 105 (B2U)--V 2.549125 4.154261 106 (B3U)--V 2.721660 4.445296 107 (B3U)--V 2.960364 4.943885 108 (B1G)--V 3.056953 4.691116 109 (AG)--V 4.099008 10.132856 110 (B3U)--V 4.190564 10.278191 111 (B2U)--V 4.274741 10.296081 112 (AG)--V 4.337395 10.163602 113 (B1G)--V 4.346073 10.331157 114 (B3U)--V 4.600631 10.281538 Total kinetic energy from orbitals= 2.336192938594D+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: C6H12 Storage needed: 40092 in NPA, 52665 in NBO ( 104855800 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99937 -10.03668 2 C 1 S Val( 2S) 1.09435 -0.23558 3 C 1 S Ryd( 3S) 0.00014 1.30871 4 C 1 S Ryd( 4S) 0.00001 4.26235 5 C 1 px Val( 2p) 1.20428 -0.06886 6 C 1 px Ryd( 3p) 0.00177 0.62622 7 C 1 py Val( 2p) 1.12518 -0.05927 8 C 1 py Ryd( 3p) 0.00129 0.60288 9 C 1 pz Val( 2p) 1.24094 -0.07211 10 C 1 pz Ryd( 3p) 0.00016 0.66010 11 C 1 dxy Ryd( 3d) 0.00087 2.25835 12 C 1 dxz Ryd( 3d) 0.00114 2.20544 13 C 1 dyz Ryd( 3d) 0.00019 1.78479 14 C 1 dx2y2 Ryd( 3d) 0.00040 2.02840 15 C 1 dz2 Ryd( 3d) 0.00070 2.14916 16 C 2 S Cor( 1S) 1.99868 -10.02047 17 C 2 S Val( 2S) 0.88631 -0.11732 18 C 2 S Ryd( 3S) 0.00063 1.03500 19 C 2 S Ryd( 4S) 0.00005 4.25257 20 C 2 px Val( 2p) 1.09391 -0.02347 21 C 2 px Ryd( 3p) 0.00283 0.81760 22 C 2 py Val( 2p) 1.02308 -0.01909 23 C 2 py Ryd( 3p) 0.00347 1.13895 24 C 2 pz Val( 2p) 1.01183 -0.07249 25 C 2 pz Ryd( 3p) 0.00208 0.69332 26 C 2 dxy Ryd( 3d) 0.00076 2.41296 27 C 2 dxz Ryd( 3d) 0.00118 1.99433 28 C 2 dyz Ryd( 3d) 0.00025 1.90493 29 C 2 dx2y2 Ryd( 3d) 0.00076 2.46008 30 C 2 dz2 Ryd( 3d) 0.00032 2.29330 31 C 3 S Cor( 1S) 1.99937 -10.03668 32 C 3 S Val( 2S) 1.09435 -0.23558 33 C 3 S Ryd( 3S) 0.00014 1.30871 34 C 3 S Ryd( 4S) 0.00001 4.26235 35 C 3 px Val( 2p) 1.20428 -0.06886 36 C 3 px Ryd( 3p) 0.00177 0.62622 37 C 3 py Val( 2p) 1.12518 -0.05927 38 C 3 py Ryd( 3p) 0.00129 0.60288 39 C 3 pz Val( 2p) 1.24094 -0.07211 40 C 3 pz Ryd( 3p) 0.00016 0.66010 41 C 3 dxy Ryd( 3d) 0.00087 2.25835 42 C 3 dxz Ryd( 3d) 0.00114 2.20544 43 C 3 dyz Ryd( 3d) 0.00019 1.78479 44 C 3 dx2y2 Ryd( 3d) 0.00040 2.02840 45 C 3 dz2 Ryd( 3d) 0.00070 2.14916 46 H 4 S Val( 1S) 0.77978 0.11282 47 H 4 S Ryd( 2S) 0.00061 0.75075 48 H 5 S Val( 1S) 0.76667 0.09458 49 H 5 S Ryd( 2S) 0.00121 0.66080 50 H 6 S Val( 1S) 0.76667 0.09458 51 H 6 S Ryd( 2S) 0.00121 0.66080 52 C 7 S Cor( 1S) 1.99868 -10.02047 53 C 7 S Val( 2S) 0.88631 -0.11732 54 C 7 S Ryd( 3S) 0.00063 1.03500 55 C 7 S Ryd( 4S) 0.00005 4.25257 56 C 7 px Val( 2p) 1.09391 -0.02347 57 C 7 px Ryd( 3p) 0.00283 0.81760 58 C 7 py Val( 2p) 1.02308 -0.01909 59 C 7 py Ryd( 3p) 0.00347 1.13895 60 C 7 pz Val( 2p) 1.01183 -0.07249 61 C 7 pz Ryd( 3p) 0.00208 0.69332 62 C 7 dxy Ryd( 3d) 0.00076 2.41296 63 C 7 dxz Ryd( 3d) 0.00118 1.99433 64 C 7 dyz Ryd( 3d) 0.00025 1.90493 65 C 7 dx2y2 Ryd( 3d) 0.00076 2.46008 66 C 7 dz2 Ryd( 3d) 0.00032 2.29330 67 C 8 S Cor( 1S) 1.99937 -10.03668 68 C 8 S Val( 2S) 1.09435 -0.23558 69 C 8 S Ryd( 3S) 0.00014 1.30871 70 C 8 S Ryd( 4S) 0.00001 4.26235 71 C 8 px Val( 2p) 1.20428 -0.06886 72 C 8 px Ryd( 3p) 0.00177 0.62622 73 C 8 py Val( 2p) 1.12518 -0.05927 74 C 8 py Ryd( 3p) 0.00129 0.60288 75 C 8 pz Val( 2p) 1.24094 -0.07211 76 C 8 pz Ryd( 3p) 0.00016 0.66010 77 C 8 dxy Ryd( 3d) 0.00087 2.25835 78 C 8 dxz Ryd( 3d) 0.00114 2.20544 79 C 8 dyz Ryd( 3d) 0.00019 1.78479 80 C 8 dx2y2 Ryd( 3d) 0.00040 2.02840 81 C 8 dz2 Ryd( 3d) 0.00070 2.14916 82 H 9 S Val( 1S) 0.77978 0.11282 83 H 9 S Ryd( 2S) 0.00061 0.75075 84 H 10 S Val( 1S) 0.76667 0.09458 85 H 10 S Ryd( 2S) 0.00121 0.66080 86 H 11 S Val( 1S) 0.76667 0.09458 87 H 11 S Ryd( 2S) 0.00121 0.66080 88 C 12 S Cor( 1S) 1.99937 -10.03668 89 C 12 S Val( 2S) 1.09435 -0.23558 90 C 12 S Ryd( 3S) 0.00014 1.30871 91 C 12 S Ryd( 4S) 0.00001 4.26235 92 C 12 px Val( 2p) 1.20428 -0.06886 93 C 12 px Ryd( 3p) 0.00177 0.62622 94 C 12 py Val( 2p) 1.12518 -0.05927 95 C 12 py Ryd( 3p) 0.00129 0.60288 96 C 12 pz Val( 2p) 1.24094 -0.07211 97 C 12 pz Ryd( 3p) 0.00016 0.66010 98 C 12 dxy Ryd( 3d) 0.00087 2.25835 99 C 12 dxz Ryd( 3d) 0.00114 2.20544 100 C 12 dyz Ryd( 3d) 0.00019 1.78479 101 C 12 dx2y2 Ryd( 3d) 0.00040 2.02840 102 C 12 dz2 Ryd( 3d) 0.00070 2.14916 103 H 13 S Val( 1S) 0.77978 0.11282 104 H 13 S Ryd( 2S) 0.00061 0.75075 105 H 14 S Val( 1S) 0.76667 0.09458 106 H 14 S Ryd( 2S) 0.00121 0.66080 107 H 15 S Val( 1S) 0.76667 0.09458 108 H 15 S Ryd( 2S) 0.00121 0.66080 109 H 16 S Val( 1S) 0.77978 0.11282 110 H 16 S Ryd( 2S) 0.00061 0.75075 111 H 17 S Val( 1S) 0.76667 0.09458 112 H 17 S Ryd( 2S) 0.00121 0.66080 113 H 18 S Val( 1S) 0.76667 0.09458 114 H 18 S Ryd( 2S) 0.00121 0.66080 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.67078 1.99937 4.66474 0.00667 6.67078 C 2 -0.02615 1.99868 4.01513 0.01234 6.02615 C 3 -0.67078 1.99937 4.66474 0.00667 6.67078 H 4 0.21961 0.00000 0.77978 0.00061 0.78039 H 5 0.23212 0.00000 0.76667 0.00121 0.76788 H 6 0.23212 0.00000 0.76667 0.00121 0.76788 C 7 -0.02615 1.99868 4.01513 0.01234 6.02615 C 8 -0.67078 1.99937 4.66474 0.00667 6.67078 H 9 0.21961 0.00000 0.77978 0.00061 0.78039 H 10 0.23212 0.00000 0.76667 0.00121 0.76788 H 11 0.23212 0.00000 0.76667 0.00121 0.76788 C 12 -0.67078 1.99937 4.66474 0.00667 6.67078 H 13 0.21961 0.00000 0.77978 0.00061 0.78039 H 14 0.23212 0.00000 0.76667 0.00121 0.76788 H 15 0.23212 0.00000 0.76667 0.00121 0.76788 H 16 0.21961 0.00000 0.77978 0.00061 0.78039 H 17 0.23212 0.00000 0.76667 0.00121 0.76788 H 18 0.23212 0.00000 0.76667 0.00121 0.76788 ======================================================================= * Total * 0.00000 11.99483 35.94170 0.06348 48.00000 Natural Population -------------------------------------------------------- Core 11.99483 ( 99.9569% of 12) Valence 35.94170 ( 99.8380% of 36) Natural Minimal Basis 47.93652 ( 99.8678% of 48) Natural Rydberg Basis 0.06348 ( 0.1322% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.57) C 2 [core]2S( 0.89)2p( 3.13)3p( 0.01) C 3 [core]2S( 1.09)2p( 3.57) H 4 1S( 0.78) H 5 1S( 0.77) H 6 1S( 0.77) C 7 [core]2S( 0.89)2p( 3.13)3p( 0.01) C 8 [core]2S( 1.09)2p( 3.57) H 9 1S( 0.78) H 10 1S( 0.77) H 11 1S( 0.77) C 12 [core]2S( 1.09)2p( 3.57) H 13 1S( 0.78) H 14 1S( 0.77) H 15 1S( 0.77) H 16 1S( 0.78) H 17 1S( 0.77) H 18 1S( 0.77) 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 47.62926 0.37074 6 18 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 11.99485 ( 99.957% of 12) Valence Lewis 35.63441 ( 98.984% of 36) ================== ============================ Total Lewis 47.62926 ( 99.228% of 48) ----------------------------------------------------- Valence non-Lewis 0.32613 ( 0.679% of 48) Rydberg non-Lewis 0.04460 ( 0.093% of 48) ================== ============================ Total non-Lewis 0.37074 ( 0.772% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98072) BD ( 1) C 1 - C 2 ( 49.93%) 0.7066* C 1 s( 26.36%)p 2.79( 73.60%)d 0.00( 0.04%) 0.0003 0.5134 -0.0047 0.0012 0.4194 -0.0067 -0.7484 -0.0008 0.0000 -0.0000 -0.0153 -0.0000 0.0000 -0.0094 -0.0101 ( 50.07%) 0.7076* C 2 s( 30.24%)p 2.31( 69.72%)d 0.00( 0.04%) -0.0003 0.5499 0.0051 -0.0014 -0.4442 -0.0072 0.7069 -0.0121 0.0000 0.0000 -0.0127 0.0000 0.0000 -0.0090 -0.0106 2. (1.98051) BD ( 1) C 1 - H 16 ( 61.08%) 0.7815* C 1 s( 25.61%)p 2.90( 74.33%)d 0.00( 0.06%) 0.0001 0.5061 0.0005 -0.0002 0.5560 -0.0178 0.6586 0.0112 0.0000 -0.0000 0.0208 -0.0000 0.0000 -0.0029 -0.0119 ( 38.92%) 0.6239* H 16 s(100.00%) 1.0000 -0.0003 3. (1.98429) BD ( 1) C 1 - H 17 ( 61.65%) 0.7852* C 1 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) 0.0001 -0.4898 -0.0013 0.0004 0.5070 0.0035 -0.0516 -0.0118 0.7068 -0.0009 0.0004 -0.0199 0.0012 -0.0075 -0.0128 ( 38.35%) 0.6193* H 17 s(100.00%) -1.0000 -0.0016 4. (1.98429) BD ( 1) C 1 - H 18 ( 61.65%) 0.7852* C 1 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) 0.0001 -0.4898 -0.0013 0.0004 0.5070 0.0035 -0.0516 -0.0118 -0.7068 0.0009 0.0004 0.0199 -0.0012 -0.0075 -0.0128 ( 38.35%) 0.6193* H 18 s(100.00%) -1.0000 -0.0016 5. (1.98072) BD ( 1) C 2 - C 3 ( 50.07%) 0.7076* C 2 s( 30.24%)p 2.31( 69.72%)d 0.00( 0.04%) -0.0003 0.5499 0.0051 -0.0014 -0.4442 -0.0072 -0.7069 0.0121 0.0000 0.0000 0.0127 0.0000 0.0000 -0.0090 -0.0106 ( 49.93%) 0.7066* C 3 s( 26.36%)p 2.79( 73.60%)d 0.00( 0.04%) 0.0003 0.5134 -0.0047 0.0012 0.4194 -0.0067 0.7484 0.0008 -0.0000 0.0000 0.0153 0.0000 0.0000 -0.0094 -0.0101 6. (1.97940) BD ( 1) C 2 - C 7 ( 50.00%) 0.7071* C 2 s( 39.49%)p 1.53( 60.47%)d 0.00( 0.04%) 0.0000 0.6284 -0.0096 0.0027 0.7774 0.0171 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0166 -0.0105 ( 50.00%) 0.7071* C 7 s( 39.49%)p 1.53( 60.47%)d 0.00( 0.04%) 0.0000 0.6284 -0.0096 0.0027 -0.7774 -0.0171 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 -0.0105 7. (1.93576) BD ( 2) C 2 - C 7 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0122 0.0000 0.0306 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0122 0.0000 -0.0306 0.0000 0.0000 0.0000 8. (1.98051) BD ( 1) C 3 - H 4 ( 61.08%) 0.7815* C 3 s( 25.61%)p 2.90( 74.33%)d 0.00( 0.06%) -0.0001 -0.5061 -0.0005 0.0002 -0.5560 0.0178 0.6586 0.0112 0.0000 -0.0000 0.0208 -0.0000 -0.0000 0.0029 0.0119 ( 38.92%) 0.6239* H 4 s(100.00%) -1.0000 0.0003 9. (1.98429) BD ( 1) C 3 - H 5 ( 61.65%) 0.7852* C 3 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) 0.0001 -0.4898 -0.0013 0.0004 0.5070 0.0035 0.0516 0.0118 -0.7068 0.0009 -0.0004 0.0199 0.0012 -0.0075 -0.0128 ( 38.35%) 0.6193* H 5 s(100.00%) -1.0000 -0.0016 10. (1.98429) BD ( 1) C 3 - H 6 ( 61.65%) 0.7852* C 3 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) 0.0001 -0.4898 -0.0013 0.0004 0.5070 0.0035 0.0516 0.0118 0.7068 -0.0009 -0.0004 -0.0199 -0.0012 -0.0075 -0.0128 ( 38.35%) 0.6193* H 6 s(100.00%) -1.0000 -0.0016 11. (1.98072) BD ( 1) C 7 - C 8 ( 50.07%) 0.7076* C 7 s( 30.24%)p 2.31( 69.72%)d 0.00( 0.04%) -0.0003 0.5499 0.0051 -0.0014 0.4442 0.0072 -0.7069 0.0121 0.0000 0.0000 -0.0127 0.0000 0.0000 -0.0090 -0.0106 ( 49.93%) 0.7066* C 8 s( 26.36%)p 2.79( 73.60%)d 0.00( 0.04%) 0.0003 0.5134 -0.0047 0.0012 -0.4194 0.0067 0.7484 0.0008 0.0000 -0.0000 -0.0153 0.0000 -0.0000 -0.0094 -0.0101 12. (1.98072) BD ( 1) C 7 - C 12 ( 50.07%) 0.7076* C 7 s( 30.24%)p 2.31( 69.72%)d 0.00( 0.04%) -0.0003 0.5499 0.0051 -0.0014 0.4442 0.0072 0.7069 -0.0121 0.0000 0.0000 0.0127 0.0000 0.0000 -0.0090 -0.0106 ( 49.93%) 0.7066* C 12 s( 26.36%)p 2.79( 73.60%)d 0.00( 0.04%) 0.0003 0.5134 -0.0047 0.0012 -0.4194 0.0067 -0.7484 -0.0008 -0.0000 0.0000 0.0153 -0.0000 -0.0000 -0.0094 -0.0101 13. (1.98051) BD ( 1) C 8 - H 9 ( 61.08%) 0.7815* C 8 s( 25.61%)p 2.90( 74.33%)d 0.00( 0.06%) -0.0001 -0.5061 -0.0005 0.0002 0.5560 -0.0178 0.6586 0.0112 -0.0000 0.0000 -0.0208 -0.0000 0.0000 0.0029 0.0119 ( 38.92%) 0.6239* H 9 s(100.00%) -1.0000 0.0003 14. (1.98429) BD ( 1) C 8 - H 10 ( 61.65%) 0.7852* C 8 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) -0.0001 0.4898 0.0013 -0.0004 0.5070 0.0035 -0.0516 -0.0118 -0.7068 0.0009 -0.0004 -0.0199 0.0012 0.0075 0.0128 ( 38.35%) 0.6193* H 10 s(100.00%) 1.0000 0.0016 15. (1.98429) BD ( 1) C 8 - H 11 ( 61.65%) 0.7852* C 8 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) -0.0001 0.4898 0.0013 -0.0004 0.5070 0.0035 -0.0516 -0.0118 0.7068 -0.0009 -0.0004 0.0199 -0.0012 0.0075 0.0128 ( 38.35%) 0.6193* H 11 s(100.00%) 1.0000 0.0016 16. (1.98051) BD ( 1) C 12 - H 13 ( 61.08%) 0.7815* C 12 s( 25.61%)p 2.90( 74.33%)d 0.00( 0.06%) 0.0001 0.5061 0.0005 -0.0002 -0.5560 0.0178 0.6586 0.0112 -0.0000 0.0000 -0.0208 -0.0000 -0.0000 -0.0029 -0.0119 ( 38.92%) 0.6239* H 13 s(100.00%) 1.0000 -0.0003 17. (1.98429) BD ( 1) C 12 - H 14 ( 61.65%) 0.7852* C 12 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) -0.0001 0.4898 0.0013 -0.0004 0.5070 0.0035 0.0516 0.0118 0.7068 -0.0009 0.0004 0.0199 0.0012 0.0075 0.0128 ( 38.35%) 0.6193* H 14 s(100.00%) 1.0000 0.0016 18. (1.98429) BD ( 1) C 12 - H 15 ( 61.65%) 0.7852* C 12 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) -0.0001 0.4898 0.0013 -0.0004 0.5070 0.0035 0.0516 0.0118 -0.7068 0.0009 0.0004 -0.0199 -0.0012 0.0075 0.0128 ( 38.35%) 0.6193* H 15 s(100.00%) 1.0000 0.0016 19. (1.99937) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 20. (1.99869) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0003 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 21. (1.99937) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99869) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 23. (1.99937) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 -0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 24. (1.99937) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 25. (0.00196) RY*( 1) C 1 s( 0.02%)p99.99( 89.03%)d99.99( 10.95%) 0.0000 -0.0043 0.0143 0.0019 -0.0152 -0.7985 -0.0042 -0.5024 0.0000 -0.0000 0.1882 -0.0000 0.0000 -0.2721 -0.0064 26. (0.00053) RY*( 2) C 1 s( 0.00%)p 1.00( 25.77%)d 2.88( 74.23%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0198 0.5073 -0.0000 0.6441 -0.5722 0.0000 0.0000 27. (0.00052) RY*( 3) C 1 s( 17.21%)p 4.75( 81.72%)d 0.06( 1.07%) 0.0000 -0.0199 0.4144 -0.0023 0.0018 -0.4578 -0.0110 0.7794 -0.0000 0.0000 -0.0222 0.0000 -0.0000 -0.0901 0.0459 28. (0.00005) RY*( 4) C 1 s( 48.83%)p 0.30( 14.63%)d 0.75( 36.55%) 29. (0.00004) RY*( 5) C 1 s( 0.00%)p 1.00( 68.68%)d 0.46( 31.32%) 30. (0.00001) RY*( 6) C 1 s( 7.43%)p 0.96( 7.11%)d11.50( 85.46%) 31. (0.00001) RY*( 7) C 1 s( 99.70%)p 0.00( 0.13%)d 0.00( 0.17%) 32. (0.00001) RY*( 8) C 1 s( 26.82%)p 0.26( 7.06%)d 2.46( 66.11%) 33. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 5.63%)d16.78( 94.37%) 34. (0.00001) RY*(10) C 1 s( 0.03%)p13.25( 0.42%)d99.99( 99.54%) 35. (0.00374) RY*( 1) C 2 s( 0.00%)p 1.00( 88.68%)d 0.13( 11.32%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0221 0.9415 0.0000 0.0000 0.3364 0.0000 0.0000 -0.0000 -0.0000 36. (0.00279) RY*( 2) C 2 s( 8.18%)p10.68( 87.39%)d 0.54( 4.42%) -0.0000 0.0031 0.2860 -0.0068 0.0174 -0.9347 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.2091 0.0220 37. (0.00247) RY*( 3) C 2 s( 0.00%)p 1.00( 83.27%)d 0.20( 16.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.9122 0.0000 -0.4090 0.0000 0.0000 0.0000 38. (0.00030) RY*( 4) C 2 s( 89.58%)p 0.07( 5.99%)d 0.05( 4.43%) -0.0000 0.0014 0.9350 0.1469 0.0098 0.2445 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1911 0.0882 39. (0.00025) RY*( 5) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 40. (0.00024) RY*( 6) C 2 s( 6.13%)p 0.87( 5.36%)d14.44( 88.51%) 0.0000 0.0024 0.0720 0.2369 -0.0239 0.2303 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9195 0.1991 41. (0.00009) RY*( 7) C 2 s( 0.00%)p 1.00( 11.35%)d 7.81( 88.65%) 42. (0.00002) RY*( 8) C 2 s( 91.66%)p 0.01( 1.21%)d 0.08( 7.13%) 43. (0.00003) RY*( 9) C 2 s( 0.00%)p 1.00( 16.82%)d 4.95( 83.18%) 44. (0.00001) RY*(10) C 2 s( 4.46%)p 0.02( 0.11%)d21.38( 95.43%) 45. (0.00196) RY*( 1) C 3 s( 0.02%)p99.99( 89.03%)d99.99( 10.95%) 0.0000 -0.0043 0.0143 0.0019 -0.0152 -0.7985 0.0042 0.5024 -0.0000 0.0000 -0.1882 0.0000 0.0000 -0.2721 -0.0064 46. (0.00053) RY*( 2) C 3 s( 0.00%)p 1.00( 25.77%)d 2.88( 74.23%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 0.5073 -0.0000 0.6441 0.5722 -0.0000 -0.0000 47. (0.00052) RY*( 3) C 3 s( 17.21%)p 4.75( 81.72%)d 0.06( 1.07%) 0.0000 -0.0199 0.4144 -0.0023 0.0018 -0.4578 0.0110 -0.7794 0.0000 -0.0000 0.0222 -0.0000 -0.0000 -0.0901 0.0459 48. (0.00005) RY*( 4) C 3 s( 48.83%)p 0.30( 14.63%)d 0.75( 36.55%) 49. (0.00004) RY*( 5) C 3 s( 0.00%)p 1.00( 68.68%)d 0.46( 31.32%) 50. (0.00001) RY*( 6) C 3 s( 7.43%)p 0.96( 7.11%)d11.50( 85.46%) 51. (0.00001) RY*( 7) C 3 s( 99.70%)p 0.00( 0.13%)d 0.00( 0.17%) 52. (0.00001) RY*( 8) C 3 s( 26.82%)p 0.26( 7.06%)d 2.46( 66.11%) 53. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 5.63%)d16.78( 94.37%) 54. (0.00001) RY*(10) C 3 s( 0.03%)p13.25( 0.42%)d99.99( 99.54%) 55. (0.00061) RY*( 1) H 4 s(100.00%) 0.0003 1.0000 56. (0.00121) RY*( 1) H 5 s(100.00%) -0.0016 1.0000 57. (0.00121) RY*( 1) H 6 s(100.00%) -0.0016 1.0000 58. (0.00374) RY*( 1) C 7 s( 0.00%)p 1.00( 88.68%)d 0.13( 11.32%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0221 0.9415 0.0000 0.0000 -0.3364 0.0000 0.0000 -0.0000 -0.0000 59. (0.00279) RY*( 2) C 7 s( 8.18%)p10.68( 87.39%)d 0.54( 4.42%) -0.0000 0.0031 0.2860 -0.0068 -0.0174 0.9347 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.2091 0.0220 60. (0.00247) RY*( 3) C 7 s( 0.00%)p 1.00( 83.27%)d 0.20( 16.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.9122 0.0000 0.4090 0.0000 0.0000 0.0000 61. (0.00030) RY*( 4) C 7 s( 89.58%)p 0.07( 5.99%)d 0.05( 4.43%) -0.0000 0.0014 0.9350 0.1469 -0.0098 -0.2445 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.1911 0.0882 62. (0.00025) RY*( 5) C 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 63. (0.00024) RY*( 6) C 7 s( 6.13%)p 0.87( 5.36%)d14.44( 88.51%) 0.0000 0.0024 0.0720 0.2369 0.0239 -0.2303 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9195 0.1991 64. (0.00009) RY*( 7) C 7 s( 0.00%)p 1.00( 11.35%)d 7.81( 88.65%) 65. (0.00002) RY*( 8) C 7 s( 91.66%)p 0.01( 1.21%)d 0.08( 7.13%) 66. (0.00003) RY*( 9) C 7 s( 0.00%)p 1.00( 16.82%)d 4.95( 83.18%) 67. (0.00001) RY*(10) C 7 s( 4.46%)p 0.02( 0.11%)d21.38( 95.43%) 68. (0.00196) RY*( 1) C 8 s( 0.02%)p99.99( 89.03%)d99.99( 10.95%) 0.0000 -0.0043 0.0143 0.0019 0.0152 0.7985 0.0042 0.5024 0.0000 -0.0000 0.1882 0.0000 -0.0000 -0.2721 -0.0064 69. (0.00053) RY*( 2) C 8 s( 0.00%)p 1.00( 25.77%)d 2.88( 74.23%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0198 -0.5073 0.0000 0.6441 -0.5722 -0.0000 -0.0000 70. (0.00052) RY*( 3) C 8 s( 17.21%)p 4.75( 81.72%)d 0.06( 1.07%) -0.0000 -0.0199 0.4144 -0.0023 -0.0018 0.4578 0.0110 -0.7794 -0.0000 0.0000 -0.0222 -0.0000 0.0000 -0.0901 0.0459 71. (0.00005) RY*( 4) C 8 s( 48.83%)p 0.30( 14.63%)d 0.75( 36.55%) 72. (0.00004) RY*( 5) C 8 s( 0.00%)p 1.00( 68.68%)d 0.46( 31.32%) 73. (0.00001) RY*( 6) C 8 s( 7.43%)p 0.96( 7.11%)d11.50( 85.46%) 74. (0.00001) RY*( 7) C 8 s( 99.70%)p 0.00( 0.13%)d 0.00( 0.17%) 75. (0.00001) RY*( 8) C 8 s( 26.82%)p 0.26( 7.06%)d 2.46( 66.11%) 76. (0.00000) RY*( 9) C 8 s( 0.00%)p 1.00( 5.63%)d16.78( 94.37%) 77. (0.00001) RY*(10) C 8 s( 0.03%)p13.25( 0.42%)d99.99( 99.54%) 78. (0.00061) RY*( 1) H 9 s(100.00%) 0.0003 1.0000 79. (0.00121) RY*( 1) H 10 s(100.00%) -0.0016 1.0000 80. (0.00121) RY*( 1) H 11 s(100.00%) -0.0016 1.0000 81. (0.00196) RY*( 1) C 12 s( 0.02%)p99.99( 89.03%)d99.99( 10.95%) 0.0000 -0.0043 0.0143 0.0019 0.0152 0.7985 -0.0042 -0.5024 -0.0000 0.0000 -0.1882 -0.0000 -0.0000 -0.2721 -0.0064 82. (0.00053) RY*( 2) C 12 s( 0.00%)p 1.00( 25.77%)d 2.88( 74.23%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 -0.5073 0.0000 0.6441 0.5722 0.0000 0.0000 83. (0.00052) RY*( 3) C 12 s( 17.21%)p 4.75( 81.72%)d 0.06( 1.07%) -0.0000 -0.0199 0.4144 -0.0023 -0.0018 0.4578 -0.0110 0.7794 0.0000 -0.0000 0.0222 0.0000 0.0000 -0.0901 0.0459 84. (0.00005) RY*( 4) C 12 s( 48.83%)p 0.30( 14.63%)d 0.75( 36.55%) 85. (0.00004) RY*( 5) C 12 s( 0.00%)p 1.00( 68.68%)d 0.46( 31.32%) 86. (0.00001) RY*( 6) C 12 s( 7.43%)p 0.96( 7.11%)d11.50( 85.46%) 87. (0.00001) RY*( 7) C 12 s( 99.70%)p 0.00( 0.13%)d 0.00( 0.17%) 88. (0.00001) RY*( 8) C 12 s( 26.82%)p 0.26( 7.06%)d 2.46( 66.11%) 89. (0.00000) RY*( 9) C 12 s( 0.00%)p 1.00( 5.63%)d16.78( 94.37%) 90. (0.00001) RY*(10) C 12 s( 0.03%)p13.25( 0.42%)d99.99( 99.54%) 91. (0.00061) RY*( 1) H 13 s(100.00%) 0.0003 1.0000 92. (0.00121) RY*( 1) H 14 s(100.00%) -0.0016 1.0000 93. (0.00121) RY*( 1) H 15 s(100.00%) -0.0016 1.0000 94. (0.00061) RY*( 1) H 16 s(100.00%) 0.0003 1.0000 95. (0.00121) RY*( 1) H 17 s(100.00%) -0.0016 1.0000 96. (0.00121) RY*( 1) H 18 s(100.00%) -0.0016 1.0000 97. (0.02044) BD*( 1) C 1 - C 2 ( 50.07%) 0.7076* C 1 s( 26.36%)p 2.79( 73.60%)d 0.00( 0.04%) 0.0003 0.5134 -0.0047 0.0012 0.4194 -0.0067 -0.7484 -0.0008 0.0000 -0.0000 -0.0153 -0.0000 0.0000 -0.0094 -0.0101 ( 49.93%) -0.7066* C 2 s( 30.24%)p 2.31( 69.72%)d 0.00( 0.04%) -0.0003 0.5499 0.0051 -0.0014 -0.4442 -0.0072 0.7069 -0.0121 0.0000 0.0000 -0.0127 0.0000 0.0000 -0.0090 -0.0106 98. (0.01452) BD*( 1) C 1 - H 16 ( 38.92%) 0.6239* C 1 s( 25.61%)p 2.90( 74.33%)d 0.00( 0.06%) -0.0001 -0.5061 -0.0005 0.0002 -0.5560 0.0178 -0.6586 -0.0112 -0.0000 0.0000 -0.0208 0.0000 -0.0000 0.0029 0.0119 ( 61.08%) -0.7815* H 16 s(100.00%) -1.0000 0.0003 99. (0.00925) BD*( 1) C 1 - H 17 ( 38.35%) 0.6193* C 1 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) -0.0001 0.4898 0.0013 -0.0004 -0.5070 -0.0035 0.0516 0.0118 -0.7068 0.0009 -0.0004 0.0199 -0.0012 0.0075 0.0128 ( 61.65%) -0.7852* H 17 s(100.00%) 1.0000 0.0016 100. (0.00925) BD*( 1) C 1 - H 18 ( 38.35%) 0.6193* C 1 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) -0.0001 0.4898 0.0013 -0.0004 -0.5070 -0.0035 0.0516 0.0118 0.7068 -0.0009 -0.0004 -0.0199 0.0012 0.0075 0.0128 ( 61.65%) -0.7852* H 18 s(100.00%) 1.0000 0.0016 101. (0.02044) BD*( 1) C 2 - C 3 ( 49.93%) 0.7066* C 2 s( 30.24%)p 2.31( 69.72%)d 0.00( 0.04%) 0.0003 -0.5499 -0.0051 0.0014 0.4442 0.0072 0.7069 -0.0121 -0.0000 -0.0000 -0.0127 -0.0000 -0.0000 0.0090 0.0106 ( 50.07%) -0.7076* C 3 s( 26.36%)p 2.79( 73.60%)d 0.00( 0.04%) -0.0003 -0.5134 0.0047 -0.0012 -0.4194 0.0067 -0.7484 -0.0008 0.0000 -0.0000 -0.0153 -0.0000 -0.0000 0.0094 0.0101 102. (0.02289) BD*( 1) C 2 - C 7 ( 50.00%) 0.7071* C 2 s( 39.49%)p 1.53( 60.47%)d 0.00( 0.04%) 0.0000 0.6284 -0.0096 0.0027 0.7774 0.0171 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0166 -0.0105 ( 50.00%) -0.7071* C 7 s( 39.49%)p 1.53( 60.47%)d 0.00( 0.04%) 0.0000 0.6284 -0.0096 0.0027 -0.7774 -0.0171 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 -0.0105 103. (0.08942) BD*( 2) C 2 - C 7 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0122 0.0000 0.0306 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0122 0.0000 -0.0306 0.0000 0.0000 0.0000 104. (0.01452) BD*( 1) C 3 - H 4 ( 38.92%) 0.6239* C 3 s( 25.61%)p 2.90( 74.33%)d 0.00( 0.06%) 0.0001 0.5061 0.0005 -0.0002 0.5560 -0.0178 -0.6586 -0.0112 -0.0000 0.0000 -0.0208 0.0000 0.0000 -0.0029 -0.0119 ( 61.08%) -0.7815* H 4 s(100.00%) 1.0000 -0.0003 105. (0.00925) BD*( 1) C 3 - H 5 ( 38.35%) 0.6193* C 3 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) -0.0001 0.4898 0.0013 -0.0004 -0.5070 -0.0035 -0.0516 -0.0118 0.7068 -0.0009 0.0004 -0.0199 -0.0012 0.0075 0.0128 ( 61.65%) -0.7852* H 5 s(100.00%) 1.0000 0.0016 106. (0.00925) BD*( 1) C 3 - H 6 ( 38.35%) 0.6193* C 3 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) -0.0001 0.4898 0.0013 -0.0004 -0.5070 -0.0035 -0.0516 -0.0118 -0.7068 0.0009 0.0004 0.0199 0.0012 0.0075 0.0128 ( 61.65%) -0.7852* H 6 s(100.00%) 1.0000 0.0016 107. (0.02044) BD*( 1) C 7 - C 8 ( 49.93%) 0.7066* C 7 s( 30.24%)p 2.31( 69.72%)d 0.00( 0.04%) 0.0003 -0.5499 -0.0051 0.0014 -0.4442 -0.0072 0.7069 -0.0121 -0.0000 -0.0000 0.0127 -0.0000 -0.0000 0.0090 0.0106 ( 50.07%) -0.7076* C 8 s( 26.36%)p 2.79( 73.60%)d 0.00( 0.04%) -0.0003 -0.5134 0.0047 -0.0012 0.4194 -0.0067 -0.7484 -0.0008 -0.0000 0.0000 0.0153 -0.0000 0.0000 0.0094 0.0101 108. (0.02044) BD*( 1) C 7 - C 12 ( 49.93%) 0.7066* C 7 s( 30.24%)p 2.31( 69.72%)d 0.00( 0.04%) 0.0003 -0.5499 -0.0051 0.0014 -0.4442 -0.0072 -0.7069 0.0121 -0.0000 -0.0000 -0.0127 -0.0000 -0.0000 0.0090 0.0106 ( 50.07%) -0.7076* C 12 s( 26.36%)p 2.79( 73.60%)d 0.00( 0.04%) -0.0003 -0.5134 0.0047 -0.0012 0.4194 -0.0067 0.7484 0.0008 0.0000 -0.0000 -0.0153 0.0000 0.0000 0.0094 0.0101 109. (0.01452) BD*( 1) C 8 - H 9 ( 38.92%) 0.6239* C 8 s( 25.61%)p 2.90( 74.33%)d 0.00( 0.06%) 0.0001 0.5061 0.0005 -0.0002 -0.5560 0.0178 -0.6586 -0.0112 0.0000 -0.0000 0.0208 0.0000 -0.0000 -0.0029 -0.0119 ( 61.08%) -0.7815* H 9 s(100.00%) 1.0000 -0.0003 110. (0.00925) BD*( 1) C 8 - H 10 ( 38.35%) 0.6193* C 8 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) 0.0001 -0.4898 -0.0013 0.0004 -0.5070 -0.0035 0.0516 0.0118 0.7068 -0.0009 0.0004 0.0199 -0.0012 -0.0075 -0.0128 ( 61.65%) -0.7852* H 10 s(100.00%) -1.0000 -0.0016 111. (0.00925) BD*( 1) C 8 - H 11 ( 38.35%) 0.6193* C 8 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) 0.0001 -0.4898 -0.0013 0.0004 -0.5070 -0.0035 0.0516 0.0118 -0.7068 0.0009 0.0004 -0.0199 0.0012 -0.0075 -0.0128 ( 61.65%) -0.7852* H 11 s(100.00%) -1.0000 -0.0016 112. (0.01452) BD*( 1) C 12 - H 13 ( 38.92%) 0.6239* C 12 s( 25.61%)p 2.90( 74.33%)d 0.00( 0.06%) -0.0001 -0.5061 -0.0005 0.0002 0.5560 -0.0178 -0.6586 -0.0112 0.0000 -0.0000 0.0208 0.0000 0.0000 0.0029 0.0119 ( 61.08%) -0.7815* H 13 s(100.00%) -1.0000 0.0003 113. (0.00925) BD*( 1) C 12 - H 14 ( 38.35%) 0.6193* C 12 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) 0.0001 -0.4898 -0.0013 0.0004 -0.5070 -0.0035 -0.0516 -0.0118 -0.7068 0.0009 -0.0004 -0.0199 -0.0012 -0.0075 -0.0128 ( 61.65%) -0.7852* H 14 s(100.00%) -1.0000 -0.0016 114. (0.00925) BD*( 1) C 12 - H 15 ( 38.35%) 0.6193* C 12 s( 23.99%)p 3.17( 75.95%)d 0.00( 0.06%) 0.0001 -0.4898 -0.0013 0.0004 -0.5070 -0.0035 -0.0516 -0.0118 0.7068 -0.0009 -0.0004 0.0199 0.0012 -0.0075 -0.0128 ( 61.65%) -0.7852* H 15 s(100.00%) -1.0000 -0.0016 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 300.0 90.0 298.8 1.2 90.0 123.0 3.0 2. BD ( 1) C 1 - H 16 90.0 49.5 90.0 51.2 1.7 -- -- -- 3. BD ( 1) C 1 - H 17 144.7 174.7 143.9 172.9 1.3 -- -- -- 4. BD ( 1) C 1 - H 18 35.3 174.7 36.1 172.9 1.3 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 240.0 90.0 237.0 3.0 90.0 61.2 1.2 7. BD ( 2) C 2 - C 7 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - H 4 90.0 310.5 90.0 308.8 1.7 -- -- -- 9. BD ( 1) C 3 - H 5 35.3 185.3 36.1 187.1 1.3 -- -- -- 10. BD ( 1) C 3 - H 6 144.7 185.3 143.9 187.1 1.3 -- -- -- 11. BD ( 1) C 7 - C 8 90.0 300.0 90.0 303.0 3.0 90.0 118.8 1.2 12. BD ( 1) C 7 - C 12 90.0 60.0 90.0 57.0 3.0 90.0 241.2 1.2 13. BD ( 1) C 8 - H 9 90.0 229.5 90.0 231.2 1.7 -- -- -- 14. BD ( 1) C 8 - H 10 144.7 354.7 143.9 352.9 1.3 -- -- -- 15. BD ( 1) C 8 - H 11 35.3 354.7 36.1 352.9 1.3 -- -- -- 16. BD ( 1) C 12 - H 13 90.0 130.5 90.0 128.8 1.7 -- -- -- 17. BD ( 1) C 12 - H 14 35.3 5.3 36.1 7.1 1.3 -- -- -- 18. BD ( 1) C 12 - H 15 144.7 5.3 143.9 7.1 1.3 -- -- -- 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 / 45. RY*( 1) C 3 0.62 1.40 0.026 1. BD ( 1) C 1 - C 2 / 58. RY*( 1) C 7 1.70 1.90 0.051 1. BD ( 1) C 1 - C 2 / 59. RY*( 2) C 7 0.53 1.48 0.025 1. BD ( 1) C 1 - C 2 / 98. BD*( 1) C 1 - H 16 0.51 1.07 0.021 1. BD ( 1) C 1 - C 2 / 99. BD*( 1) C 1 - H 17 0.59 1.04 0.022 1. BD ( 1) C 1 - C 2 /100. BD*( 1) C 1 - H 18 0.59 1.04 0.022 1. BD ( 1) C 1 - C 2 /102. BD*( 1) C 2 - C 7 3.40 1.33 0.060 1. BD ( 1) C 1 - C 2 /104. BD*( 1) C 3 - H 4 0.79 1.07 0.026 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 7 - C 8 5.24 0.98 0.064 2. BD ( 1) C 1 - H 16 / 36. RY*( 2) C 2 0.96 1.40 0.033 2. BD ( 1) C 1 - H 16 / 91. RY*( 1) H 13 0.96 1.25 0.031 2. BD ( 1) C 1 - H 16 / 97. BD*( 1) C 1 - C 2 0.65 0.90 0.022 2. BD ( 1) C 1 - H 16 /101. BD*( 1) C 2 - C 3 3.88 0.90 0.053 2. BD ( 1) C 1 - H 16 /112. BD*( 1) C 12 - H 13 5.41 0.99 0.066 3. BD ( 1) C 1 - H 17 / 37. RY*( 3) C 2 0.60 1.40 0.026 3. BD ( 1) C 1 - H 17 /102. BD*( 1) C 2 - C 7 1.41 1.25 0.038 3. BD ( 1) C 1 - H 17 /103. BD*( 2) C 2 - C 7 2.99 0.59 0.038 4. BD ( 1) C 1 - H 18 / 37. RY*( 3) C 2 0.60 1.40 0.026 4. BD ( 1) C 1 - H 18 /102. BD*( 1) C 2 - C 7 1.41 1.25 0.038 4. BD ( 1) C 1 - H 18 /103. BD*( 2) C 2 - C 7 2.99 0.59 0.038 5. BD ( 1) C 2 - C 3 / 25. RY*( 1) C 1 0.62 1.40 0.026 5. BD ( 1) C 2 - C 3 / 58. RY*( 1) C 7 1.70 1.90 0.051 5. BD ( 1) C 2 - C 3 / 59. RY*( 2) C 7 0.53 1.48 0.025 5. BD ( 1) C 2 - C 3 / 98. BD*( 1) C 1 - H 16 0.79 1.07 0.026 5. BD ( 1) C 2 - C 3 /102. BD*( 1) C 2 - C 7 3.40 1.33 0.060 5. BD ( 1) C 2 - C 3 /104. BD*( 1) C 3 - H 4 0.51 1.07 0.021 5. BD ( 1) C 2 - C 3 /105. BD*( 1) C 3 - H 5 0.59 1.04 0.022 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 3 - H 6 0.59 1.04 0.022 5. BD ( 1) C 2 - C 3 /108. BD*( 1) C 7 - C 12 5.24 0.98 0.064 6. BD ( 1) C 2 - C 7 / 25. RY*( 1) C 1 0.64 1.57 0.028 6. BD ( 1) C 2 - C 7 / 45. RY*( 1) C 3 0.64 1.57 0.028 6. BD ( 1) C 2 - C 7 / 68. RY*( 1) C 8 0.64 1.57 0.028 6. BD ( 1) C 2 - C 7 / 81. RY*( 1) C 12 0.64 1.57 0.028 6. BD ( 1) C 2 - C 7 / 97. BD*( 1) C 1 - C 2 2.33 1.14 0.046 6. BD ( 1) C 2 - C 7 /101. BD*( 1) C 2 - C 3 2.33 1.14 0.046 6. BD ( 1) C 2 - C 7 /107. BD*( 1) C 7 - C 8 2.33 1.14 0.046 6. BD ( 1) C 2 - C 7 /108. BD*( 1) C 7 - C 12 2.33 1.14 0.046 7. BD ( 2) C 2 - C 7 / 99. BD*( 1) C 1 - H 17 2.20 0.71 0.036 7. BD ( 2) C 2 - C 7 /100. BD*( 1) C 1 - H 18 2.20 0.71 0.036 7. BD ( 2) C 2 - C 7 /105. BD*( 1) C 3 - H 5 2.20 0.71 0.036 7. BD ( 2) C 2 - C 7 /106. BD*( 1) C 3 - H 6 2.20 0.71 0.036 7. BD ( 2) C 2 - C 7 /110. BD*( 1) C 8 - H 10 2.20 0.71 0.036 7. BD ( 2) C 2 - C 7 /111. BD*( 1) C 8 - H 11 2.20 0.71 0.036 7. BD ( 2) C 2 - C 7 /113. BD*( 1) C 12 - H 14 2.20 0.71 0.036 7. BD ( 2) C 2 - C 7 /114. BD*( 1) C 12 - H 15 2.20 0.71 0.036 8. BD ( 1) C 3 - H 4 / 36. RY*( 2) C 2 0.96 1.40 0.033 8. BD ( 1) C 3 - H 4 / 78. RY*( 1) H 9 0.96 1.25 0.031 8. BD ( 1) C 3 - H 4 / 97. BD*( 1) C 1 - C 2 3.88 0.90 0.053 8. BD ( 1) C 3 - H 4 /101. BD*( 1) C 2 - C 3 0.65 0.90 0.022 8. BD ( 1) C 3 - H 4 /109. BD*( 1) C 8 - H 9 5.41 0.99 0.066 9. BD ( 1) C 3 - H 5 / 37. RY*( 3) C 2 0.60 1.40 0.026 9. BD ( 1) C 3 - H 5 /102. BD*( 1) C 2 - C 7 1.41 1.25 0.038 9. BD ( 1) C 3 - H 5 /103. BD*( 2) C 2 - C 7 2.99 0.59 0.038 10. BD ( 1) C 3 - H 6 / 37. RY*( 3) C 2 0.60 1.40 0.026 10. BD ( 1) C 3 - H 6 /102. BD*( 1) C 2 - C 7 1.41 1.25 0.038 10. BD ( 1) C 3 - H 6 /103. BD*( 2) C 2 - C 7 2.99 0.59 0.038 11. BD ( 1) C 7 - C 8 / 35. RY*( 1) C 2 1.70 1.90 0.051 11. BD ( 1) C 7 - C 8 / 36. RY*( 2) C 2 0.53 1.48 0.025 11. BD ( 1) C 7 - C 8 / 81. RY*( 1) C 12 0.62 1.40 0.026 11. BD ( 1) C 7 - C 8 / 97. BD*( 1) C 1 - C 2 5.24 0.98 0.064 11. BD ( 1) C 7 - C 8 /102. BD*( 1) C 2 - C 7 3.40 1.33 0.060 11. BD ( 1) C 7 - C 8 /109. BD*( 1) C 8 - H 9 0.51 1.07 0.021 11. BD ( 1) C 7 - C 8 /110. BD*( 1) C 8 - H 10 0.59 1.04 0.022 11. BD ( 1) C 7 - C 8 /111. BD*( 1) C 8 - H 11 0.59 1.04 0.022 11. BD ( 1) C 7 - C 8 /112. BD*( 1) C 12 - H 13 0.79 1.07 0.026 12. BD ( 1) C 7 - C 12 / 35. RY*( 1) C 2 1.70 1.90 0.051 12. BD ( 1) C 7 - C 12 / 36. RY*( 2) C 2 0.53 1.48 0.025 12. BD ( 1) C 7 - C 12 / 68. RY*( 1) C 8 0.62 1.40 0.026 12. BD ( 1) C 7 - C 12 /101. BD*( 1) C 2 - C 3 5.24 0.98 0.064 12. BD ( 1) C 7 - C 12 /102. BD*( 1) C 2 - C 7 3.40 1.33 0.060 12. BD ( 1) C 7 - C 12 /109. BD*( 1) C 8 - H 9 0.79 1.07 0.026 12. BD ( 1) C 7 - C 12 /112. BD*( 1) C 12 - H 13 0.51 1.07 0.021 12. BD ( 1) C 7 - C 12 /113. BD*( 1) C 12 - H 14 0.59 1.04 0.022 12. BD ( 1) C 7 - C 12 /114. BD*( 1) C 12 - H 15 0.59 1.04 0.022 13. BD ( 1) C 8 - H 9 / 55. RY*( 1) H 4 0.96 1.25 0.031 13. BD ( 1) C 8 - H 9 / 59. RY*( 2) C 7 0.96 1.40 0.033 13. BD ( 1) C 8 - H 9 /104. BD*( 1) C 3 - H 4 5.41 0.99 0.066 13. BD ( 1) C 8 - H 9 /107. BD*( 1) C 7 - C 8 0.65 0.90 0.022 13. BD ( 1) C 8 - H 9 /108. BD*( 1) C 7 - C 12 3.88 0.90 0.053 14. BD ( 1) C 8 - H 10 / 60. RY*( 3) C 7 0.60 1.40 0.026 14. BD ( 1) C 8 - H 10 /102. BD*( 1) C 2 - C 7 1.41 1.25 0.038 14. BD ( 1) C 8 - H 10 /103. BD*( 2) C 2 - C 7 2.99 0.59 0.038 15. BD ( 1) C 8 - H 11 / 60. RY*( 3) C 7 0.60 1.40 0.026 15. BD ( 1) C 8 - H 11 /102. BD*( 1) C 2 - C 7 1.41 1.25 0.038 15. BD ( 1) C 8 - H 11 /103. BD*( 2) C 2 - C 7 2.99 0.59 0.038 16. BD ( 1) C 12 - H 13 / 59. RY*( 2) C 7 0.96 1.40 0.033 16. BD ( 1) C 12 - H 13 / 94. RY*( 1) H 16 0.96 1.25 0.031 16. BD ( 1) C 12 - H 13 / 98. BD*( 1) C 1 - H 16 5.41 0.99 0.066 16. BD ( 1) C 12 - H 13 /107. BD*( 1) C 7 - C 8 3.88 0.90 0.053 16. BD ( 1) C 12 - H 13 /108. BD*( 1) C 7 - C 12 0.65 0.90 0.022 17. BD ( 1) C 12 - H 14 / 60. RY*( 3) C 7 0.60 1.40 0.026 17. BD ( 1) C 12 - H 14 /102. BD*( 1) C 2 - C 7 1.41 1.25 0.038 17. BD ( 1) C 12 - H 14 /103. BD*( 2) C 2 - C 7 2.99 0.59 0.038 18. BD ( 1) C 12 - H 15 / 60. RY*( 3) C 7 0.60 1.40 0.026 18. BD ( 1) C 12 - H 15 /102. BD*( 1) C 2 - C 7 1.41 1.25 0.038 18. BD ( 1) C 12 - H 15 /103. BD*( 2) C 2 - C 7 2.99 0.59 0.038 19. CR ( 1) C 1 / 35. RY*( 1) C 2 0.85 11.37 0.088 19. CR ( 1) C 1 / 94. RY*( 1) H 16 0.63 10.79 0.073 19. CR ( 1) C 1 /101. BD*( 1) C 2 - C 3 0.55 10.44 0.068 19. CR ( 1) C 1 /102. BD*( 1) C 2 - C 7 0.53 10.80 0.068 20. CR ( 1) C 2 / 27. RY*( 3) C 1 0.98 10.73 0.091 20. CR ( 1) C 2 / 47. RY*( 3) C 3 0.98 10.73 0.091 20. CR ( 1) C 2 / 59. RY*( 2) C 7 3.96 10.93 0.186 20. CR ( 1) C 2 /102. BD*( 1) C 2 - C 7 2.31 10.78 0.142 20. CR ( 1) C 2 /107. BD*( 1) C 7 - C 8 1.13 10.43 0.097 20. CR ( 1) C 2 /108. BD*( 1) C 7 - C 12 1.13 10.43 0.097 21. CR ( 1) C 3 / 35. RY*( 1) C 2 0.85 11.37 0.088 21. CR ( 1) C 3 / 55. RY*( 1) H 4 0.63 10.79 0.073 21. CR ( 1) C 3 / 97. BD*( 1) C 1 - C 2 0.55 10.44 0.068 21. CR ( 1) C 3 /102. BD*( 1) C 2 - C 7 0.53 10.80 0.068 22. CR ( 1) C 7 / 36. RY*( 2) C 2 3.96 10.93 0.186 22. CR ( 1) C 7 / 70. RY*( 3) C 8 0.98 10.73 0.091 22. CR ( 1) C 7 / 83. RY*( 3) C 12 0.98 10.73 0.091 22. CR ( 1) C 7 / 97. BD*( 1) C 1 - C 2 1.13 10.43 0.097 22. CR ( 1) C 7 /101. BD*( 1) C 2 - C 3 1.13 10.43 0.097 22. CR ( 1) C 7 /102. BD*( 1) C 2 - C 7 2.31 10.78 0.142 23. CR ( 1) C 8 / 58. RY*( 1) C 7 0.85 11.37 0.088 23. CR ( 1) C 8 / 78. RY*( 1) H 9 0.63 10.79 0.073 23. CR ( 1) C 8 /102. BD*( 1) C 2 - C 7 0.53 10.80 0.068 23. CR ( 1) C 8 /108. BD*( 1) C 7 - C 12 0.55 10.44 0.068 24. CR ( 1) C 12 / 58. RY*( 1) C 7 0.85 11.37 0.088 24. CR ( 1) C 12 / 91. RY*( 1) H 13 0.63 10.79 0.073 24. CR ( 1) C 12 /102. BD*( 1) C 2 - C 7 0.53 10.80 0.068 24. CR ( 1) C 12 /107. BD*( 1) C 7 - C 8 0.55 10.44 0.068 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H12) 1. BD ( 1) C 1 - C 2 1.98072 -0.57139 107(v),102(g),58(v),104(v) 45(v),99(g),100(g),59(v) 98(g) 2. BD ( 1) C 1 - H 16 1.98051 -0.49501 112(r),101(v),91(r),36(v) 97(g) 3. BD ( 1) C 1 - H 17 1.98429 -0.48704 103(v),102(v),37(v) 4. BD ( 1) C 1 - H 18 1.98429 -0.48704 103(v),102(v),37(v) 5. BD ( 1) C 2 - C 3 1.98072 -0.57139 108(v),102(g),58(v),98(v) 25(v),105(g),106(g),59(v) 104(g) 6. BD ( 1) C 2 - C 7 1.97940 -0.73369 97(g),101(g),107(g),108(g) 25(v),45(v),68(v),81(v) 7. BD ( 2) C 2 - C 7 1.93576 -0.24568 99(v),100(v),105(v),106(v) 110(v),111(v),113(v),114(v) 8. BD ( 1) C 3 - H 4 1.98051 -0.49501 109(r),97(v),78(r),36(v) 101(g) 9. BD ( 1) C 3 - H 5 1.98429 -0.48704 103(v),102(v),37(v) 10. BD ( 1) C 3 - H 6 1.98429 -0.48704 103(v),102(v),37(v) 11. BD ( 1) C 7 - C 8 1.98072 -0.57139 97(v),102(g),35(v),112(v) 81(v),110(g),111(g),36(v) 109(g) 12. BD ( 1) C 7 - C 12 1.98072 -0.57139 101(v),102(g),35(v),109(v) 68(v),113(g),114(g),36(v) 112(g) 13. BD ( 1) C 8 - H 9 1.98051 -0.49501 104(r),108(v),55(r),59(v) 107(g) 14. BD ( 1) C 8 - H 10 1.98429 -0.48704 103(v),102(v),60(v) 15. BD ( 1) C 8 - H 11 1.98429 -0.48704 103(v),102(v),60(v) 16. BD ( 1) C 12 - H 13 1.98051 -0.49501 98(r),107(v),94(r),59(v) 108(g) 17. BD ( 1) C 12 - H 14 1.98429 -0.48704 103(v),102(v),60(v) 18. BD ( 1) C 12 - H 15 1.98429 -0.48704 103(v),102(v),60(v) 19. CR ( 1) C 1 1.99937 -10.03648 35(v),94(v),101(v),102(v) 20. CR ( 1) C 2 1.99869 -10.02094 59(v),102(g),107(v),108(v) 27(v),47(v) 21. CR ( 1) C 3 1.99937 -10.03648 35(v),55(v),97(v),102(v) 22. CR ( 1) C 7 1.99869 -10.02094 36(v),102(g),97(v),101(v) 70(v),83(v) 23. CR ( 1) C 8 1.99937 -10.03648 58(v),78(v),108(v),102(v) 24. CR ( 1) C 12 1.99937 -10.03648 58(v),91(v),107(v),102(v) 25. RY*( 1) C 1 0.00196 0.83147 26. RY*( 2) C 1 0.00053 1.73331 27. RY*( 3) C 1 0.00052 0.70553 28. RY*( 4) C 1 0.00005 1.51140 29. RY*( 5) C 1 0.00004 1.04591 30. RY*( 6) C 1 0.00001 2.02611 31. RY*( 7) C 1 0.00001 4.24992 32. RY*( 8) C 1 0.00001 1.76692 33. RY*( 9) C 1 0.00000 1.86622 34. RY*( 10) C 1 0.00001 2.13587 35. RY*( 1) C 2 0.00374 1.33180 36. RY*( 2) C 2 0.00279 0.90691 37. RY*( 3) C 2 0.00247 0.91574 38. RY*( 4) C 2 0.00030 1.08700 39. RY*( 5) C 2 0.00025 1.90493 40. RY*( 6) C 2 0.00024 2.35883 41. RY*( 7) C 2 0.00009 2.22184 42. RY*( 8) C 2 0.00002 4.10272 43. RY*( 9) C 2 0.00003 1.77150 44. RY*( 10) C 2 0.00001 2.39276 45. RY*( 1) C 3 0.00196 0.83147 46. RY*( 2) C 3 0.00053 1.73331 47. RY*( 3) C 3 0.00052 0.70553 48. RY*( 4) C 3 0.00005 1.51140 49. RY*( 5) C 3 0.00004 1.04591 50. RY*( 6) C 3 0.00001 2.02611 51. RY*( 7) C 3 0.00001 4.24992 52. RY*( 8) C 3 0.00001 1.76692 53. RY*( 9) C 3 0.00000 1.86622 54. RY*( 10) C 3 0.00001 2.13587 55. RY*( 1) H 4 0.00061 0.75092 56. RY*( 1) H 5 0.00121 0.65989 57. RY*( 1) H 6 0.00121 0.65989 58. RY*( 1) C 7 0.00374 1.33180 59. RY*( 2) C 7 0.00279 0.90691 60. RY*( 3) C 7 0.00247 0.91574 61. RY*( 4) C 7 0.00030 1.08700 62. RY*( 5) C 7 0.00025 1.90493 63. RY*( 6) C 7 0.00024 2.35883 64. RY*( 7) C 7 0.00009 2.22184 65. RY*( 8) C 7 0.00002 4.10272 66. RY*( 9) C 7 0.00003 1.77150 67. RY*( 10) C 7 0.00001 2.39276 68. RY*( 1) C 8 0.00196 0.83147 69. RY*( 2) C 8 0.00053 1.73331 70. RY*( 3) C 8 0.00052 0.70553 71. RY*( 4) C 8 0.00005 1.51140 72. RY*( 5) C 8 0.00004 1.04591 73. RY*( 6) C 8 0.00001 2.02611 74. RY*( 7) C 8 0.00001 4.24992 75. RY*( 8) C 8 0.00001 1.76692 76. RY*( 9) C 8 0.00000 1.86622 77. RY*( 10) C 8 0.00001 2.13587 78. RY*( 1) H 9 0.00061 0.75092 79. RY*( 1) H 10 0.00121 0.65989 80. RY*( 1) H 11 0.00121 0.65989 81. RY*( 1) C 12 0.00196 0.83147 82. RY*( 2) C 12 0.00053 1.73331 83. RY*( 3) C 12 0.00052 0.70553 84. RY*( 4) C 12 0.00005 1.51140 85. RY*( 5) C 12 0.00004 1.04591 86. RY*( 6) C 12 0.00001 2.02611 87. RY*( 7) C 12 0.00001 4.24992 88. RY*( 8) C 12 0.00001 1.76692 89. RY*( 9) C 12 0.00000 1.86622 90. RY*( 10) C 12 0.00001 2.13587 91. RY*( 1) H 13 0.00061 0.75092 92. RY*( 1) H 14 0.00121 0.65989 93. RY*( 1) H 15 0.00121 0.65989 94. RY*( 1) H 16 0.00061 0.75092 95. RY*( 1) H 17 0.00121 0.65989 96. RY*( 1) H 18 0.00121 0.65989 97. BD*( 1) C 1 - C 2 0.02044 0.40821 98. BD*( 1) C 1 - H 16 0.01452 0.49818 99. BD*( 1) C 1 - H 17 0.00925 0.46634 100. BD*( 1) C 1 - H 18 0.00925 0.46634 101. BD*( 1) C 2 - C 3 0.02044 0.40821 102. BD*( 1) C 2 - C 7 0.02289 0.76320 103. BD*( 2) C 2 - C 7 0.08942 0.10152 104. BD*( 1) C 3 - H 4 0.01452 0.49818 105. BD*( 1) C 3 - H 5 0.00925 0.46634 106. BD*( 1) C 3 - H 6 0.00925 0.46634 107. BD*( 1) C 7 - C 8 0.02044 0.40821 108. BD*( 1) C 7 - C 12 0.02044 0.40821 109. BD*( 1) C 8 - H 9 0.01452 0.49818 110. BD*( 1) C 8 - H 10 0.00925 0.46634 111. BD*( 1) C 8 - H 11 0.00925 0.46634 112. BD*( 1) C 12 - H 13 0.01452 0.49818 113. BD*( 1) C 12 - H 14 0.00925 0.46634 114. BD*( 1) C 12 - H 15 0.00925 0.46634 ------------------------------- Total Lewis 47.62926 ( 99.2276%) Valence non-Lewis 0.32613 ( 0.6794%) Rydberg non-Lewis 0.04460 ( 0.0929%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C6H12\AVANAARTSEN\12-Apr-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \C6H12\\0,1\C\C,1,1.54\C,2,1.54,1,120.\H,3,1.09,2,109.47122063,1,180., 0\H,3,1.09,2,109.47122063,1,-60.,0\H,3,1.09,2,109.47122063,1,60.,0\C,2 ,1.309,1,120.,3,180.,0\C,7,1.54,2,120.,1,180.,0\H,8,1.09,7,109.4712206 3,2,0.,0\H,8,1.09,7,109.47122063,2,120.,0\H,8,1.09,7,109.47122063,2,-1 20.,0\C,7,1.54,8,120.,9,-180.,0\H,12,1.09,7,109.47122063,8,180.,0\H,12 ,1.09,7,109.47122063,8,-60.,0\H,12,1.09,7,109.47122063,8,60.,0\H,1,1.0 9,2,109.47122063,3,-180.,0\H,1,1.09,2,109.47122063,3,-60.,0\H,1,1.09,2 ,109.47122063,3,60.,0\\Version=ES64L-G16RevB.01\State=1-AG\HF=-235.830 2067\RMSD=3.474e-09\Dipole=0.,0.,0.\Quadrupole=0.0581567,-0.2271959,0. 1690392,0.,0.096027,0.\PG=D02H [C2(C1.C1),SG"(C4H4),X(H8)]\\@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 11.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:05:39 2019.