Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/113992/Gau-8837.inp" -scrdir="/scratch/webmo-13362/113992/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8838. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Apr-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------- C6H14 3-methylpentane --------------------- 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 C 3 B10 2 A9 1 D8 0 H 11 B11 3 A10 2 D9 0 H 11 B12 3 A11 2 D10 0 H 11 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.53328 B2 1.54308 B3 1.54308 B4 1.53328 B5 1.09612 B6 1.09539 B7 1.09736 B8 1.09902 B9 1.1004 B10 1.53676 B11 1.09504 B12 1.09857 B13 1.09504 B14 1.10272 B15 1.09902 B16 1.1004 B17 1.09612 B18 1.09736 B19 1.09539 A1 115.17035 A2 110.0717 A3 115.17035 A4 110.82547 A5 112.19305 A6 111.12007 A7 108.39602 A8 108.93773 A9 111.88303 A10 111.74401 A11 110.66555 A12 111.74401 A13 107.43364 A14 108.58374 A15 109.40811 A16 110.82547 A17 111.12007 A18 112.19305 D1 171.14753 D2 -171.14753 D3 175.91317 D4 -64.16787 D5 56.39016 D6 -49.31903 D7 65.52609 D8 -63.79588 D9 177.99267 D10 -62.02401 D11 57.95931 D12 54.46329 D13 121.72717 D14 -123.07646 D15 -175.91317 D16 -56.39016 D17 64.16787 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 1.533284 3 6 0 1.396563 0.000000 2.189574 4 6 0 1.266771 0.223043 3.710926 5 6 0 2.589252 0.455896 4.451050 6 1 0 2.409746 0.677234 5.509478 7 1 0 3.246975 -0.419003 4.408231 8 1 0 3.137306 1.305145 4.023725 9 1 0 0.613451 1.090507 3.879796 10 1 0 0.745987 -0.638598 4.155046 11 6 0 2.182763 -1.279474 1.863277 12 1 0 3.186441 -1.261567 2.300801 13 1 0 1.663500 -2.164356 2.255975 14 1 0 2.303903 -1.416958 0.783675 15 1 0 1.955640 0.856110 1.776663 16 1 0 -0.547811 0.886041 1.883530 17 1 0 -0.566427 -0.869678 1.898942 18 1 0 -1.021904 0.073015 -0.389696 19 1 0 0.566623 0.852518 -0.395404 20 1 0 0.441941 -0.912892 -0.413760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533284 0.000000 3 C 2.597041 1.543083 0.000000 4 C 3.927522 2.529146 1.543083 0.000000 5 C 5.169518 3.927522 2.597041 1.533284 0.000000 6 H 6.051435 4.698472 3.536516 2.178869 1.096121 7 H 5.490984 4.357032 2.919251 2.195374 1.095391 8 H 5.266541 4.212883 2.845646 2.183503 1.097357 9 H 4.076561 2.659257 2.158546 1.099016 2.152406 10 H 4.269510 2.799632 2.166596 1.100403 2.164061 11 C 3.142183 2.551549 1.536761 2.551549 3.142183 12 H 4.127790 3.511986 2.192621 2.806716 2.816005 13 H 3.541340 2.823818 2.181765 2.823818 3.541340 14 H 2.816005 2.806716 2.192621 3.511986 4.127790 15 H 2.777406 2.148647 1.102718 2.148647 2.777406 16 H 2.152406 1.099016 2.158546 2.659257 4.076561 17 H 2.164061 1.100403 2.166596 2.799632 4.269510 18 H 1.096121 2.178869 3.536516 4.698472 6.051435 19 H 1.097357 2.183503 2.845646 4.212883 5.266541 20 H 1.095391 2.195374 2.919251 4.357032 5.490984 6 7 8 9 10 6 H 0.000000 7 H 1.765059 0.000000 8 H 1.769485 1.769903 0.000000 9 H 2.460352 3.081122 2.537050 0.000000 10 H 2.516742 2.523344 3.084443 1.755886 0.000000 11 C 4.144274 2.889593 3.501277 3.485097 2.779794 12 H 3.828552 2.270427 3.091746 3.826977 3.127640 13 H 4.383696 3.191528 4.163469 3.785964 2.603120 14 H 5.170112 3.875913 4.313042 4.327929 3.794613 15 H 3.764587 3.196656 2.578227 2.505909 3.058451 16 H 4.683827 4.741060 4.282075 2.318494 3.026256 17 H 4.928135 4.587121 4.791889 3.026256 2.620274 18 H 6.851390 6.440924 6.188332 4.683827 4.928135 19 H 6.188332 5.645880 5.132444 4.282075 4.791889 20 H 6.440924 5.600334 5.645880 4.741060 4.587121 11 12 13 14 15 11 C 0.000000 12 H 1.095043 0.000000 13 H 1.098572 1.770985 0.000000 14 H 1.095043 1.762014 1.770985 0.000000 15 H 2.149374 2.504826 3.072181 2.504826 0.000000 16 H 3.485097 4.327929 3.785964 3.826977 2.505909 17 H 2.779794 3.794613 2.603120 3.127640 3.058451 18 H 4.144274 5.170112 4.383696 3.828552 3.764587 19 H 3.501277 4.313042 4.163469 3.091746 2.578227 20 H 2.889593 3.875913 3.191528 2.270427 3.196656 16 17 18 19 20 16 H 0.000000 17 H 1.755886 0.000000 18 H 2.460352 2.516742 0.000000 19 H 2.537050 3.084443 1.769485 0.000000 20 H 3.081122 2.523344 1.765059 1.769903 0.000000 Stoichiometry C6H14 Framework group CS[SG(C2H2),X(C4H12)] Deg. of freedom 29 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 -0.326848 -0.113628 2.584759 2 6 0 -0.326848 0.666160 1.264573 3 6 0 -0.084677 -0.184318 0.000000 4 6 0 -0.326848 0.666160 -1.264573 5 6 0 -0.326848 -0.113628 -2.584759 6 1 0 -0.575960 0.543830 -3.425695 7 1 0 0.648849 -0.562511 -2.800167 8 1 0 -1.068196 -0.922487 -2.566222 9 1 0 -1.294459 1.176525 -1.159247 10 1 0 0.431434 1.462287 -1.310137 11 6 0 1.311745 -0.825910 0.000000 12 1 0 1.468152 -1.457164 -0.881007 13 1 0 2.093178 -0.053755 0.000000 14 1 0 1.468152 -1.457164 0.881007 15 1 0 -0.830871 -0.996218 0.000000 16 1 0 -1.294459 1.176525 1.159247 17 1 0 0.431434 1.462287 1.310137 18 1 0 -0.575960 0.543830 3.425695 19 1 0 -1.068196 -0.922487 2.566222 20 1 0 0.648849 -0.562511 2.800167 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4985952 1.8324397 1.5775847 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 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 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 **** 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 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 **** 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 **** 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 **** 19 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 **** 20 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 50 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.2648690607 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 118 RedAO= T EigKep= 3.27D-03 NBF= 68 50 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 68 50 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=37067374. 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) = -237.083213479 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0105 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18102 -10.17449 -10.17448 -10.16972 -10.16972 Alpha occ. eigenvalues -- -10.16739 -0.80680 -0.74380 -0.70358 -0.64769 Alpha occ. eigenvalues -- -0.59322 -0.54921 -0.46156 -0.44908 -0.42618 Alpha occ. eigenvalues -- -0.41165 -0.39179 -0.38417 -0.36969 -0.35829 Alpha occ. eigenvalues -- -0.34586 -0.33100 -0.31365 -0.30830 -0.30318 Alpha virt. eigenvalues -- 0.08560 0.11929 0.12224 0.12826 0.15253 Alpha virt. eigenvalues -- 0.15412 0.16413 0.17399 0.17494 0.18250 Alpha virt. eigenvalues -- 0.18600 0.20303 0.22695 0.23245 0.24649 Alpha virt. eigenvalues -- 0.25184 0.25376 0.28414 0.29276 0.49413 Alpha virt. eigenvalues -- 0.51207 0.51226 0.52959 0.53306 0.59014 Alpha virt. eigenvalues -- 0.59019 0.62995 0.64105 0.65350 0.68248 Alpha virt. eigenvalues -- 0.69817 0.74355 0.78907 0.80816 0.84718 Alpha virt. eigenvalues -- 0.84823 0.87261 0.89025 0.90160 0.90174 Alpha virt. eigenvalues -- 0.91058 0.91877 0.93280 0.95124 0.95301 Alpha virt. eigenvalues -- 0.97254 0.97676 0.99252 0.99719 1.01083 Alpha virt. eigenvalues -- 1.03573 1.08014 1.29084 1.34087 1.41056 Alpha virt. eigenvalues -- 1.43191 1.53796 1.57772 1.61541 1.68140 Alpha virt. eigenvalues -- 1.74169 1.74887 1.83546 1.88181 1.90318 Alpha virt. eigenvalues -- 1.95185 1.95925 1.98696 1.99973 2.01602 Alpha virt. eigenvalues -- 2.02534 2.09903 2.12497 2.20157 2.28001 Alpha virt. eigenvalues -- 2.28909 2.31099 2.31900 2.34502 2.35938 Alpha virt. eigenvalues -- 2.42921 2.51585 2.52724 2.59631 2.68603 Alpha virt. eigenvalues -- 2.77384 2.79597 4.11750 4.21440 4.27087 Alpha virt. eigenvalues -- 4.41087 4.42400 4.60024 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18102 -10.17449 -10.17448 -10.16972 -10.16972 1 1 C 1S -0.00017 0.01566 0.01528 0.70194 0.70194 2 2S -0.00017 0.00070 0.00045 0.03536 0.03532 3 2PX 0.00001 0.00002 0.00001 0.00001 0.00000 4 2PY 0.00003 -0.00007 -0.00004 -0.00003 -0.00003 5 2PZ 0.00013 0.00003 0.00005 -0.00001 0.00002 6 3S 0.00048 0.00254 0.00406 -0.01248 -0.01220 7 3PX -0.00006 -0.00004 0.00001 -0.00005 -0.00003 8 3PY -0.00025 0.00077 0.00071 -0.00035 -0.00017 9 3PZ -0.00013 -0.00101 -0.00180 0.00079 0.00063 10 4XX -0.00012 -0.00017 -0.00024 -0.00640 -0.00643 11 4YY -0.00002 -0.00026 -0.00037 -0.00644 -0.00643 12 4ZZ -0.00008 -0.00037 -0.00037 -0.00649 -0.00650 13 4XY -0.00001 0.00001 0.00001 0.00000 -0.00001 14 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00000 15 4YZ 0.00003 0.00014 0.00012 0.00006 0.00004 16 2 C 1S 0.01519 0.70205 0.70186 -0.01578 -0.01549 17 2S 0.00048 0.03555 0.03542 -0.00081 -0.00106 18 2PX 0.00003 0.00003 0.00002 -0.00001 -0.00001 19 2PY 0.00004 0.00002 -0.00006 0.00011 0.00008 20 2PZ -0.00002 -0.00003 0.00010 -0.00013 -0.00010 21 3S 0.00513 -0.01404 -0.01446 0.00238 0.00407 22 3PX 0.00051 -0.00023 -0.00006 -0.00006 0.00002 23 3PY -0.00126 0.00037 0.00140 -0.00072 -0.00091 24 3PZ -0.00214 0.00038 -0.00006 0.00213 0.00092 25 4XX -0.00023 -0.00617 -0.00623 0.00011 0.00002 26 4YY -0.00036 -0.00627 -0.00631 0.00002 -0.00005 27 4ZZ -0.00042 -0.00633 -0.00636 -0.00008 -0.00009 28 4XY 0.00004 0.00003 0.00000 0.00002 0.00001 29 4XZ 0.00000 0.00001 0.00000 0.00002 0.00000 30 4YZ -0.00015 -0.00001 -0.00003 0.00005 0.00012 31 3 C 1S 0.99295 0.00000 -0.02180 0.00000 0.00062 32 2S 0.05035 0.00000 -0.00143 0.00000 -0.00014 33 2PX 0.00009 0.00000 0.00005 0.00000 -0.00002 34 2PY 0.00002 0.00000 -0.00010 0.00000 0.00009 35 2PZ 0.00000 -0.00008 0.00000 -0.00022 0.00000 36 3S -0.02311 0.00000 0.00681 0.00000 -0.00014 37 3PX -0.00094 0.00000 -0.00157 0.00000 0.00038 38 3PY -0.00102 0.00000 0.00191 0.00000 -0.00098 39 3PZ 0.00000 0.00279 0.00000 0.00123 0.00000 40 4XX -0.00860 0.00000 -0.00002 0.00000 -0.00009 41 4YY -0.00860 0.00000 -0.00012 0.00000 -0.00008 42 4ZZ -0.00870 0.00000 -0.00014 0.00000 -0.00011 43 4XY 0.00009 0.00000 0.00009 0.00000 0.00000 44 4XZ 0.00000 0.00003 0.00000 -0.00001 0.00000 45 4YZ 0.00000 -0.00018 0.00000 0.00008 0.00000 46 4 C 1S 0.01519 -0.70205 0.70186 0.01578 -0.01549 47 2S 0.00048 -0.03555 0.03542 0.00081 -0.00106 48 2PX 0.00003 -0.00003 0.00002 0.00001 -0.00001 49 2PY 0.00004 -0.00002 -0.00006 -0.00011 0.00008 50 2PZ 0.00002 -0.00003 -0.00010 -0.00013 0.00010 51 3S 0.00513 0.01404 -0.01446 -0.00238 0.00407 52 3PX 0.00051 0.00023 -0.00006 0.00006 0.00002 53 3PY -0.00126 -0.00037 0.00140 0.00072 -0.00091 54 3PZ 0.00214 0.00038 0.00006 0.00213 -0.00092 55 4XX -0.00023 0.00617 -0.00623 -0.00011 0.00002 56 4YY -0.00036 0.00627 -0.00631 -0.00002 -0.00005 57 4ZZ -0.00042 0.00633 -0.00636 0.00008 -0.00009 58 4XY 0.00004 -0.00003 0.00000 -0.00002 0.00001 59 4XZ 0.00000 0.00001 0.00000 0.00002 0.00000 60 4YZ 0.00015 -0.00001 0.00003 0.00005 -0.00012 61 5 C 1S -0.00017 -0.01566 0.01528 -0.70194 0.70194 62 2S -0.00017 -0.00070 0.00045 -0.03536 0.03532 63 2PX 0.00001 -0.00002 0.00001 -0.00001 0.00000 64 2PY 0.00003 0.00007 -0.00004 0.00003 -0.00003 65 2PZ -0.00013 0.00003 -0.00005 -0.00001 -0.00002 66 3S 0.00048 -0.00254 0.00406 0.01248 -0.01220 67 3PX -0.00006 0.00004 0.00001 0.00005 -0.00003 68 3PY -0.00025 -0.00077 0.00071 0.00035 -0.00017 69 3PZ 0.00013 -0.00101 0.00180 0.00079 -0.00063 70 4XX -0.00012 0.00017 -0.00024 0.00640 -0.00643 71 4YY -0.00002 0.00026 -0.00037 0.00644 -0.00643 72 4ZZ -0.00008 0.00037 -0.00037 0.00649 -0.00650 73 4XY -0.00001 -0.00001 0.00001 0.00000 -0.00001 74 4XZ 0.00001 -0.00001 0.00000 0.00000 0.00000 75 4YZ -0.00003 0.00014 -0.00012 0.00006 -0.00004 76 6 H 1S -0.00004 0.00010 -0.00012 0.00002 -0.00004 77 2S 0.00031 0.00014 0.00001 -0.00182 0.00188 78 7 H 1S 0.00001 0.00010 -0.00017 0.00002 -0.00003 79 2S -0.00027 -0.00013 -0.00004 -0.00202 0.00202 80 8 H 1S -0.00003 0.00010 -0.00019 0.00000 -0.00002 81 2S -0.00036 -0.00009 -0.00005 -0.00193 0.00202 82 9 H 1S -0.00015 -0.00005 0.00006 0.00005 -0.00014 83 2S -0.00013 -0.00226 0.00177 -0.00006 -0.00004 84 10 H 1S -0.00020 -0.00009 0.00004 0.00005 -0.00015 85 2S 0.00002 -0.00233 0.00177 -0.00004 0.00001 86 11 C 1S 0.00751 0.00000 -0.00130 0.00000 -0.00054 87 2S 0.00009 0.00000 -0.00057 0.00000 0.00004 88 2PX 0.00001 0.00000 0.00006 0.00000 0.00007 89 2PY 0.00002 0.00000 -0.00016 0.00000 0.00002 90 2PZ 0.00000 -0.00017 0.00000 -0.00008 0.00000 91 3S 0.00538 0.00000 0.00205 0.00000 -0.00049 92 3PX -0.00218 0.00000 -0.00028 0.00000 0.00022 93 3PY 0.00122 0.00000 0.00083 0.00000 -0.00016 94 3PZ 0.00000 0.00074 0.00000 -0.00008 0.00000 95 4XX -0.00044 0.00000 -0.00010 0.00000 -0.00004 96 4YY -0.00015 0.00000 -0.00015 0.00000 -0.00001 97 4ZZ -0.00019 0.00000 -0.00013 0.00000 -0.00002 98 4XY 0.00012 0.00000 -0.00006 0.00000 -0.00003 99 4XZ 0.00000 0.00001 0.00000 0.00006 0.00000 100 4YZ 0.00000 0.00005 0.00000 -0.00005 0.00000 101 12 H 1S -0.00018 0.00004 -0.00006 0.00001 0.00001 102 2S -0.00004 0.00055 0.00001 0.00006 -0.00007 103 13 H 1S -0.00022 0.00000 -0.00017 0.00000 0.00008 104 2S -0.00004 0.00000 -0.00059 0.00000 -0.00005 105 14 H 1S -0.00018 -0.00004 -0.00006 -0.00001 0.00001 106 2S -0.00004 -0.00055 0.00001 -0.00006 -0.00007 107 15 H 1S 0.00016 0.00000 -0.00029 0.00000 -0.00006 108 2S 0.00299 0.00000 -0.00022 0.00000 -0.00039 109 16 H 1S -0.00015 0.00005 0.00006 -0.00005 -0.00014 110 2S -0.00013 0.00226 0.00177 0.00006 -0.00004 111 17 H 1S -0.00020 0.00009 0.00004 -0.00005 -0.00015 112 2S 0.00002 0.00233 0.00177 0.00004 0.00001 113 18 H 1S -0.00004 -0.00010 -0.00012 -0.00002 -0.00004 114 2S 0.00031 -0.00014 0.00001 0.00182 0.00188 115 19 H 1S -0.00003 -0.00010 -0.00019 0.00000 -0.00002 116 2S -0.00036 0.00009 -0.00005 0.00193 0.00202 117 20 H 1S 0.00001 -0.00010 -0.00017 -0.00002 -0.00003 118 2S -0.00027 0.00013 -0.00004 0.00202 0.00202 6 7 8 9 10 O O O O O Eigenvalues -- -10.16739 -0.80680 -0.74380 -0.70358 -0.64769 1 1 C 1S 0.00041 -0.05362 -0.11009 0.09039 -0.08750 2 2S 0.00008 0.10056 0.20962 -0.17315 0.17081 3 2PX -0.00004 0.00150 -0.00007 0.00612 0.00603 4 2PY -0.00002 0.01282 0.01910 -0.01306 -0.02249 5 2PZ 0.00004 -0.03266 -0.03187 0.00323 0.04244 6 3S -0.00041 0.07857 0.17852 -0.16148 0.16399 7 3PX -0.00002 0.00058 -0.00030 0.00127 0.00124 8 3PY 0.00004 0.00206 0.00202 -0.00228 -0.01038 9 3PZ 0.00037 -0.00605 -0.00333 -0.00466 0.01330 10 4XX -0.00002 -0.00115 -0.00097 0.00027 0.00255 11 4YY 0.00000 -0.00015 0.00008 -0.00051 0.00011 12 4ZZ -0.00005 0.00317 0.00190 0.00059 -0.00468 13 4XY -0.00004 0.00001 -0.00007 0.00006 -0.00030 14 4XZ 0.00003 -0.00014 0.00005 -0.00056 -0.00037 15 4YZ -0.00001 -0.00241 -0.00183 0.00020 0.00454 16 2 C 1S 0.00064 -0.09607 -0.09949 0.04503 0.05278 17 2S -0.00033 0.18140 0.18996 -0.08690 -0.10432 18 2PX -0.00014 0.00837 -0.00039 0.02037 0.01331 19 2PY 0.00010 -0.02817 -0.01959 -0.00834 -0.02798 20 2PZ 0.00002 -0.02727 0.04941 -0.06747 0.09982 21 3S 0.00160 0.13545 0.16133 -0.07871 -0.09652 22 3PX 0.00072 0.00032 -0.00092 0.00564 0.00578 23 3PY -0.00056 -0.00239 -0.00063 -0.00461 -0.01172 24 3PZ -0.00023 -0.00510 0.01230 -0.01515 0.02999 25 4XX -0.00010 -0.00178 -0.00101 0.00037 -0.00151 26 4YY -0.00012 -0.00041 -0.00068 0.00125 0.00119 27 4ZZ -0.00008 0.00276 -0.00016 -0.00039 0.00298 28 4XY -0.00003 -0.00070 0.00031 -0.00123 -0.00018 29 4XZ -0.00001 -0.00103 0.00036 -0.00185 -0.00049 30 4YZ 0.00004 0.00262 -0.00441 0.00701 -0.00681 31 3 C 1S -0.00773 -0.12871 0.00000 -0.06265 0.06304 32 2S -0.00039 0.24271 0.00000 0.12153 -0.12482 33 2PX -0.00010 0.00828 0.00000 0.07325 0.08704 34 2PY 0.00006 0.01983 0.00000 -0.05588 -0.08334 35 2PZ 0.00000 0.00000 0.08823 0.00000 0.00000 36 3S 0.00249 0.18622 0.00000 0.10858 -0.11524 37 3PX 0.00174 -0.00032 0.00000 0.01832 0.02666 38 3PY -0.00158 0.00431 0.00000 -0.01501 -0.02080 39 3PZ 0.00000 0.00000 0.02110 0.00000 0.00000 40 4XX -0.00023 -0.00210 0.00000 0.00732 0.00917 41 4YY -0.00005 -0.00148 0.00000 -0.00176 -0.00163 42 4ZZ -0.00011 0.00071 0.00000 -0.00980 -0.00169 43 4XY 0.00014 -0.00098 0.00000 -0.00299 -0.00456 44 4XZ 0.00000 0.00000 -0.00235 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00777 0.00000 0.00000 46 4 C 1S 0.00064 -0.09607 0.09949 0.04503 0.05278 47 2S -0.00033 0.18140 -0.18996 -0.08690 -0.10432 48 2PX -0.00014 0.00837 0.00039 0.02037 0.01331 49 2PY 0.00010 -0.02817 0.01959 -0.00834 -0.02798 50 2PZ -0.00002 0.02727 0.04941 0.06747 -0.09982 51 3S 0.00160 0.13545 -0.16133 -0.07871 -0.09652 52 3PX 0.00072 0.00032 0.00092 0.00564 0.00578 53 3PY -0.00056 -0.00239 0.00063 -0.00461 -0.01172 54 3PZ 0.00023 0.00510 0.01230 0.01515 -0.02999 55 4XX -0.00010 -0.00178 0.00101 0.00037 -0.00151 56 4YY -0.00012 -0.00041 0.00068 0.00125 0.00119 57 4ZZ -0.00008 0.00276 0.00016 -0.00039 0.00298 58 4XY -0.00003 -0.00070 -0.00031 -0.00123 -0.00018 59 4XZ 0.00001 0.00103 0.00036 0.00185 0.00049 60 4YZ -0.00004 -0.00262 -0.00441 -0.00701 0.00681 61 5 C 1S 0.00041 -0.05362 0.11009 0.09039 -0.08750 62 2S 0.00008 0.10056 -0.20962 -0.17315 0.17081 63 2PX -0.00004 0.00150 0.00007 0.00612 0.00603 64 2PY -0.00002 0.01282 -0.01910 -0.01306 -0.02249 65 2PZ -0.00004 0.03266 -0.03187 -0.00323 -0.04244 66 3S -0.00041 0.07857 -0.17852 -0.16148 0.16399 67 3PX -0.00002 0.00058 0.00030 0.00127 0.00124 68 3PY 0.00004 0.00206 -0.00202 -0.00228 -0.01038 69 3PZ -0.00037 0.00605 -0.00333 0.00466 -0.01330 70 4XX -0.00002 -0.00115 0.00097 0.00027 0.00255 71 4YY 0.00000 -0.00015 -0.00008 -0.00051 0.00011 72 4ZZ -0.00005 0.00317 -0.00190 0.00059 -0.00468 73 4XY -0.00004 0.00001 0.00007 0.00006 -0.00030 74 4XZ -0.00003 0.00014 0.00005 0.00056 0.00037 75 4YZ 0.00001 0.00241 -0.00183 -0.00020 -0.00454 76 6 H 1S -0.00001 0.02537 -0.06439 -0.06194 0.06957 77 2S -0.00005 0.00388 -0.01386 -0.01505 0.02480 78 7 H 1S 0.00003 0.02854 -0.06425 -0.05353 0.07373 79 2S -0.00016 0.00610 -0.01434 -0.00845 0.02857 80 8 H 1S 0.00007 0.02812 -0.06404 -0.05713 0.06675 81 2S -0.00002 0.00587 -0.01414 -0.01371 0.02038 82 9 H 1S 0.00000 0.05010 -0.05617 -0.03569 -0.05254 83 2S 0.00040 0.00808 -0.00984 -0.01038 -0.01852 84 10 H 1S -0.00011 0.05074 -0.05686 -0.02686 -0.03978 85 2S -0.00030 0.00879 -0.01100 -0.00509 -0.01215 86 11 C 1S 0.99291 -0.07560 0.00000 -0.13731 -0.10369 87 2S 0.05006 0.14167 0.00000 0.26285 0.20186 88 2PX 0.00002 -0.04187 0.00000 -0.01267 0.04913 89 2PY 0.00003 0.02337 0.00000 0.00363 -0.03320 90 2PZ 0.00000 0.00000 0.01837 0.00000 0.00000 91 3S -0.01721 0.10987 0.00000 0.24285 0.19602 92 3PX 0.00069 -0.00694 0.00000 0.00403 0.01625 93 3PY -0.00037 0.00319 0.00000 -0.00492 -0.00798 94 3PZ 0.00000 0.00000 0.00629 0.00000 0.00000 95 4XX -0.00918 0.00391 0.00000 -0.00055 -0.00603 96 4YY -0.00907 -0.00016 0.00000 0.00023 0.00028 97 4ZZ -0.00907 -0.00128 0.00000 -0.00023 0.00370 98 4XY 0.00004 -0.00330 0.00000 0.00035 0.00484 99 4XZ 0.00000 0.00000 -0.00143 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00043 0.00000 0.00000 101 12 H 1S -0.00006 0.03846 -0.00686 0.08787 0.08661 102 2S 0.00283 0.00679 -0.00423 0.01787 0.03359 103 13 H 1S -0.00001 0.03986 0.00000 0.08749 0.07778 104 2S 0.00282 0.00842 0.00000 0.02171 0.02388 105 14 H 1S -0.00006 0.03846 0.00686 0.08787 0.08661 106 2S 0.00283 0.00679 0.00423 0.01787 0.03359 107 15 H 1S -0.00017 0.06736 0.00000 0.03649 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-0.00001 -0.00057 -0.00255 115 19 H 1S 0.00004 0.00000 0.00045 -0.00001 -0.00048 116 2S 0.00033 0.00046 0.00486 -0.00055 -0.00283 117 20 H 1S 0.00034 0.00000 -0.00002 0.00000 0.00036 118 2S 0.00265 0.00000 -0.00018 0.00042 0.00436 111 112 113 114 115 111 17 H 1S 0.21477 112 2S 0.11707 0.16985 113 18 H 1S -0.00001 -0.00039 0.21206 114 2S -0.00035 -0.00150 0.11031 0.14679 115 19 H 1S 0.00000 0.00037 -0.00042 -0.00642 0.21173 116 2S 0.00042 0.00457 -0.00650 -0.01809 0.11018 117 20 H 1S -0.00001 -0.00062 -0.00043 -0.00652 -0.00044 118 2S -0.00065 -0.00339 -0.00644 -0.01799 -0.00673 116 117 118 116 2S 0.14869 117 20 H 1S -0.00668 0.21254 118 2S -0.01917 0.10855 0.14403 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.67670 3 2PX 0.71401 4 2PY 0.70721 5 2PZ 0.69944 6 3S 0.63516 7 3PX 0.35560 8 3PY 0.33332 9 3PZ 0.30760 10 4XX 0.00479 11 4YY -0.00017 12 4ZZ -0.00012 13 4XY 0.01058 14 4XZ 0.00338 15 4YZ 0.00905 16 2 C 1S 1.99214 17 2S 0.68081 18 2PX 0.71405 19 2PY 0.69451 20 2PZ 0.68787 21 3S 0.59509 22 3PX 0.32246 23 3PY 0.29269 24 3PZ 0.24118 25 4XX 0.00524 26 4YY -0.00219 27 4ZZ -0.00293 28 4XY 0.01298 29 4XZ 0.00364 30 4YZ 0.00855 31 3 C 1S 1.99236 32 2S 0.68206 33 2PX 0.69234 34 2PY 0.69372 35 2PZ 0.68898 36 3S 0.56432 37 3PX 0.24953 38 3PY 0.24838 39 3PZ 0.22318 40 4XX -0.00072 41 4YY -0.00268 42 4ZZ -0.00336 43 4XY 0.01364 44 4XZ 0.00541 45 4YZ 0.00974 46 4 C 1S 1.99214 47 2S 0.68081 48 2PX 0.71405 49 2PY 0.69451 50 2PZ 0.68787 51 3S 0.59509 52 3PX 0.32246 53 3PY 0.29269 54 3PZ 0.24118 55 4XX 0.00524 56 4YY -0.00219 57 4ZZ -0.00293 58 4XY 0.01298 59 4XZ 0.00364 60 4YZ 0.00855 61 5 C 1S 1.99188 62 2S 0.67670 63 2PX 0.71401 64 2PY 0.70721 65 2PZ 0.69944 66 3S 0.63516 67 3PX 0.35560 68 3PY 0.33332 69 3PZ 0.30760 70 4XX 0.00479 71 4YY -0.00017 72 4ZZ -0.00012 73 4XY 0.01058 74 4XZ 0.00338 75 4YZ 0.00905 76 6 H 1S 0.52700 77 2S 0.33165 78 7 H 1S 0.52812 79 2S 0.32641 80 8 H 1S 0.52678 81 2S 0.33288 82 9 H 1S 0.53234 83 2S 0.34043 84 10 H 1S 0.53084 85 2S 0.34308 86 11 C 1S 1.99192 87 2S 0.67649 88 2PX 0.69387 89 2PY 0.71256 90 2PZ 0.71540 91 3S 0.63790 92 3PX 0.30141 93 3PY 0.34112 94 3PZ 0.35505 95 4XX -0.00165 96 4YY 0.00029 97 4ZZ 0.00488 98 4XY 0.01027 99 4XZ 0.00273 100 4YZ 0.01080 101 12 H 1S 0.52801 102 2S 0.32795 103 13 H 1S 0.52621 104 2S 0.33741 105 14 H 1S 0.52801 106 2S 0.32795 107 15 H 1S 0.53453 108 2S 0.35193 109 16 H 1S 0.53234 110 2S 0.34043 111 17 H 1S 0.53084 112 2S 0.34308 113 18 H 1S 0.52700 114 2S 0.33165 115 19 H 1S 0.52678 116 2S 0.33288 117 20 H 1S 0.52812 118 2S 0.32641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075459 0.368173 -0.038345 0.003982 -0.000135 0.000001 2 C 0.368173 4.991412 0.392981 -0.042067 0.003982 -0.000121 3 C -0.038345 0.392981 4.854339 0.392981 -0.038345 0.003946 4 C 0.003982 -0.042067 0.392981 4.991412 0.368173 -0.027048 5 C -0.000135 0.003982 -0.038345 0.368173 5.075459 0.371250 6 H 0.000001 -0.000121 0.003946 -0.027048 0.371250 0.579473 7 H 0.000001 0.000032 -0.005135 -0.032705 0.377269 -0.031388 8 H -0.000001 0.000060 -0.004702 -0.035923 0.376708 -0.031427 9 H 0.000092 -0.005574 -0.038290 0.372040 -0.039321 -0.003754 10 H -0.000031 -0.004283 -0.037926 0.368921 -0.039697 -0.002255 11 C -0.003889 -0.049862 0.377372 -0.049862 -0.003889 0.000109 12 H 0.000064 0.004896 -0.029018 -0.005475 0.002189 -0.000100 13 H -0.000288 -0.005471 -0.035525 -0.005471 -0.000288 -0.000022 14 H 0.002189 -0.005475 -0.029018 0.004896 0.000064 0.000001 15 H -0.005059 -0.047890 0.373698 -0.047890 -0.005059 -0.000010 16 H -0.039321 0.372040 -0.038290 -0.005574 0.000092 -0.000008 17 H -0.039697 0.368921 -0.037926 -0.004283 -0.000031 0.000004 18 H 0.371250 -0.027048 0.003946 -0.000121 0.000001 0.000000 19 H 0.376708 -0.035923 -0.004702 0.000060 -0.000001 0.000000 20 H 0.377269 -0.032705 -0.005135 0.000032 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000001 -0.000001 0.000092 -0.000031 -0.003889 0.000064 2 C 0.000032 0.000060 -0.005574 -0.004283 -0.049862 0.004896 3 C -0.005135 -0.004702 -0.038290 -0.037926 0.377372 -0.029018 4 C -0.032705 -0.035923 0.372040 0.368921 -0.049862 -0.005475 5 C 0.377269 0.376708 -0.039321 -0.039697 -0.003889 0.002189 6 H -0.031388 -0.031427 -0.003754 -0.002255 0.000109 -0.000100 7 H 0.573668 -0.033015 0.005145 -0.004661 0.002124 0.003240 8 H -0.033015 0.580786 -0.003866 0.005362 -0.000533 0.000381 9 H 0.005145 -0.003866 0.615867 -0.038692 0.005774 -0.000006 10 H -0.004661 0.005362 -0.038692 0.618753 -0.008129 -0.000064 11 C 0.002124 -0.000533 0.005774 -0.008129 5.121826 0.370977 12 H 0.003240 0.000381 -0.000006 -0.000064 0.370977 0.575071 13 H 0.000262 0.000074 -0.000014 0.005704 0.370778 -0.031918 14 H -0.000118 -0.000028 -0.000175 -0.000031 0.370977 -0.030678 15 H -0.000197 0.005774 -0.003415 0.006605 -0.050090 -0.003241 16 H 0.000003 0.000001 0.007282 -0.000319 0.005774 -0.000175 17 H 0.000003 0.000007 -0.000319 0.004650 -0.008129 -0.000031 18 H 0.000000 0.000000 -0.000008 0.000004 0.000109 0.000001 19 H 0.000000 -0.000001 0.000001 0.000007 -0.000533 -0.000028 20 H 0.000000 0.000000 0.000003 0.000003 0.002124 -0.000118 13 14 15 16 17 18 1 C -0.000288 0.002189 -0.005059 -0.039321 -0.039697 0.371250 2 C -0.005471 -0.005475 -0.047890 0.372040 0.368921 -0.027048 3 C -0.035525 -0.029018 0.373698 -0.038290 -0.037926 0.003946 4 C -0.005471 0.004896 -0.047890 -0.005574 -0.004283 -0.000121 5 C -0.000288 0.000064 -0.005059 0.000092 -0.000031 0.000001 6 H -0.000022 0.000001 -0.000010 -0.000008 0.000004 0.000000 7 H 0.000262 -0.000118 -0.000197 0.000003 0.000003 0.000000 8 H 0.000074 -0.000028 0.005774 0.000001 0.000007 0.000000 9 H -0.000014 -0.000175 -0.003415 0.007282 -0.000319 -0.000008 10 H 0.005704 -0.000031 0.006605 -0.000319 0.004650 0.000004 11 C 0.370778 0.370977 -0.050090 0.005774 -0.008129 0.000109 12 H -0.031918 -0.030678 -0.003241 -0.000175 -0.000031 0.000001 13 H 0.585694 -0.031918 0.006020 -0.000014 0.005704 -0.000022 14 H -0.031918 0.575071 -0.003241 -0.000006 -0.000064 -0.000100 15 H 0.006020 -0.003241 0.651698 -0.003415 0.006605 -0.000010 16 H -0.000014 -0.000006 -0.003415 0.615867 -0.038692 -0.003754 17 H 0.005704 -0.000064 0.006605 -0.038692 0.618753 -0.002255 18 H -0.000022 -0.000100 -0.000010 -0.003754 -0.002255 0.579473 19 H 0.000074 0.000381 0.005774 -0.003866 0.005362 -0.031427 20 H 0.000262 0.003240 -0.000197 0.005145 -0.004661 -0.031388 19 20 1 C 0.376708 0.377269 2 C -0.035923 -0.032705 3 C -0.004702 -0.005135 4 C 0.000060 0.000032 5 C -0.000001 0.000001 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H -0.000001 0.000000 9 H 0.000001 0.000003 10 H 0.000007 0.000003 11 C -0.000533 0.002124 12 H -0.000028 -0.000118 13 H 0.000074 0.000262 14 H 0.000381 0.003240 15 H 0.005774 -0.000197 16 H -0.003866 0.005145 17 H 0.005362 -0.004661 18 H -0.031427 -0.031388 19 H 0.580786 -0.033015 20 H -0.033015 0.573668 Mulliken charges: 1 1 C -0.448422 2 C -0.246079 3 C -0.056905 4 C -0.246079 5 C -0.448422 6 H 0.141348 7 H 0.145471 8 H 0.140344 9 H 0.127232 10 H 0.126080 11 C -0.453029 12 H 0.144033 13 H 0.136381 14 H 0.144033 15 H 0.113540 16 H 0.127232 17 H 0.126080 18 H 0.141348 19 H 0.140344 20 H 0.145471 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021259 2 C 0.007233 3 C 0.056635 4 C 0.007233 5 C -0.021259 11 C -0.028583 Electronic spatial extent (au): = 857.6153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0511 Y= 0.0242 Z= 0.0000 Tot= 0.0565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2934 YY= -41.5172 ZZ= -41.9952 XY= 0.1642 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3085 YY= 0.0847 ZZ= -0.3932 XY= 0.1642 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0768 YYY= -0.3299 ZZZ= 0.0000 XYY= -0.1150 XXY= 0.4300 XXZ= 0.0000 XZZ= 0.4085 YZZ= 1.2168 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -189.9085 YYYY= -166.4423 ZZZZ= -844.5813 XXXY= 34.8920 XXXZ= 0.0000 YYYX= 34.5100 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.0665 XXZZ= -169.4921 YYZZ= -164.6940 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.1389 N-N= 2.552648690607D+02 E-N=-1.057453047668D+03 KE= 2.346252809128D+02 Symmetry A' KE= 1.525180298183D+02 Symmetry A" KE= 8.210725109445D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.181024 15.888358 2 O -10.174485 15.885584 3 O -10.174478 15.885259 4 O -10.169721 15.882809 5 O -10.169720 15.882688 6 O -10.167387 15.882530 7 O -0.806803 1.300039 8 O -0.743803 1.335121 9 O -0.703577 1.375848 10 O -0.647688 1.298771 11 O -0.593217 1.373350 12 O -0.549205 1.182413 13 O -0.461564 0.921805 14 O -0.449079 0.908985 15 O -0.426178 0.933569 16 O -0.411646 1.051014 17 O -0.391790 1.041473 18 O -0.384165 1.104351 19 O -0.369689 1.063418 20 O -0.358294 1.074341 21 O -0.345864 1.194146 22 O -0.331003 1.084072 23 O -0.313653 1.120271 24 O -0.308304 1.249854 25 O -0.303181 1.392572 26 V 0.085603 0.900753 27 V 0.119293 0.971930 28 V 0.122244 0.855277 29 V 0.128260 0.968011 30 V 0.152534 0.971670 31 V 0.154118 1.055087 32 V 0.164128 1.054765 33 V 0.173993 1.010122 34 V 0.174937 0.933292 35 V 0.182498 0.905170 36 V 0.186005 1.053920 37 V 0.203034 0.949101 38 V 0.226949 1.492697 39 V 0.232449 1.180187 40 V 0.246487 1.153049 41 V 0.251843 1.429888 42 V 0.253762 1.425841 43 V 0.284142 1.530617 44 V 0.292764 1.482419 45 V 0.494128 1.673085 46 V 0.512070 1.684845 47 V 0.512261 1.642625 48 V 0.529593 1.764671 49 V 0.533059 1.707427 50 V 0.590137 1.803991 51 V 0.590192 2.090764 52 V 0.629947 2.488643 53 V 0.641052 1.941753 54 V 0.653503 2.476862 55 V 0.682483 2.093702 56 V 0.698173 2.665852 57 V 0.743555 2.530533 58 V 0.789070 2.439267 59 V 0.808162 2.626751 60 V 0.847178 2.604409 61 V 0.848230 2.547998 62 V 0.872605 2.439717 63 V 0.890250 2.514571 64 V 0.901600 2.602135 65 V 0.901741 2.568959 66 V 0.910577 2.552037 67 V 0.918770 2.583746 68 V 0.932799 2.502976 69 V 0.951240 2.140103 70 V 0.953010 2.564764 71 V 0.972543 2.442515 72 V 0.976763 2.492143 73 V 0.992525 2.265126 74 V 0.997185 2.545842 75 V 1.010828 2.410025 76 V 1.035734 2.619330 77 V 1.080143 2.216470 78 V 1.290841 2.254157 79 V 1.340871 2.414896 80 V 1.410564 2.540790 81 V 1.431913 2.590544 82 V 1.537959 2.494025 83 V 1.577723 2.777135 84 V 1.615411 2.647168 85 V 1.681403 2.830300 86 V 1.741685 2.988904 87 V 1.748868 2.973396 88 V 1.835457 2.908988 89 V 1.881813 3.131262 90 V 1.903179 3.277462 91 V 1.951852 3.270953 92 V 1.959246 3.212100 93 V 1.986958 3.316108 94 V 1.999734 3.304282 95 V 2.016023 3.284385 96 V 2.025341 3.323016 97 V 2.099027 3.376739 98 V 2.124969 3.444361 99 V 2.201574 3.573861 100 V 2.280012 3.623978 101 V 2.289087 3.646081 102 V 2.310992 3.682936 103 V 2.319002 3.678015 104 V 2.345021 3.676021 105 V 2.359381 3.707807 106 V 2.429213 3.807387 107 V 2.515850 3.878034 108 V 2.527236 4.065455 109 V 2.596307 4.153879 110 V 2.686025 4.296472 111 V 2.773841 4.292769 112 V 2.795971 4.342799 113 V 4.117500 10.146419 114 V 4.214401 10.269440 115 V 4.270871 10.293842 116 V 4.410868 10.422522 117 V 4.424003 10.342892 118 V 4.600241 10.485312 Total kinetic energy from orbitals= 2.346252809128D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/113992/Gau-8838.EIn" output file "/scratch/webmo-13362/113992/Gau-8838.EOu" message file "/scratch/webmo-13362/113992/Gau-8838.EMs" fchk file "/scratch/webmo-13362/113992/Gau-8838.EFC" mat. el file "/scratch/webmo-13362/113992/Gau-8838.EUF" Writing Wrt12E file "/scratch/webmo-13362/113992/Gau-8838.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 7021 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H14 3-methylpentane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.16970 2 C 1 s Val( 2s) 1.10388 -0.17480 3 C 1 s Ryd( 3s) 0.00027 1.28452 4 C 1 s Ryd( 4s) 0.00003 4.25533 5 C 1 px Val( 2p) 1.23619 -0.07055 6 C 1 px Ryd( 3p) 0.00104 0.66586 7 C 1 py Val( 2p) 1.19835 -0.06376 8 C 1 py Ryd( 3p) 0.00127 0.65209 9 C 1 pz Val( 2p) 1.12809 -0.05140 10 C 1 pz Ryd( 3p) 0.00131 0.63217 11 C 1 dxy Ryd( 3d) 0.00142 2.14655 12 C 1 dxz Ryd( 3d) 0.00029 1.87749 13 C 1 dyz Ryd( 3d) 0.00106 2.19505 14 C 1 dx2y2 Ryd( 3d) 0.00047 1.92877 15 C 1 dz2 Ryd( 3d) 0.00094 2.11169 16 C 2 s Cor( 1s) 2.00000 -10.17446 17 C 2 s Val( 2s) 1.03663 -0.14963 18 C 2 s Ryd( 3s) 0.00087 1.43228 19 C 2 s Ryd( 4s) 0.00004 4.32327 20 C 2 px Val( 2p) 1.23234 -0.06944 21 C 2 px Ryd( 3p) 0.00366 0.86203 22 C 2 py Val( 2p) 1.14283 -0.05350 23 C 2 py Ryd( 3p) 0.00119 0.67969 24 C 2 pz Val( 2p) 1.03154 -0.03102 25 C 2 pz Ryd( 3p) 0.00165 0.70877 26 C 2 dxy Ryd( 3d) 0.00162 2.18297 27 C 2 dxz Ryd( 3d) 0.00025 1.91826 28 C 2 dyz Ryd( 3d) 0.00075 2.25531 29 C 2 dx2y2 Ryd( 3d) 0.00040 1.95626 30 C 2 dz2 Ryd( 3d) 0.00111 2.19750 31 C 3 s Cor( 1s) 2.00000 -10.18099 32 C 3 s Val( 2s) 0.97746 -0.12928 33 C 3 s Ryd( 3s) 0.00085 1.54050 34 C 3 s Ryd( 4s) 0.00005 4.37188 35 C 3 px Val( 2p) 1.10506 -0.04659 36 C 3 px Ryd( 3p) 0.00231 0.83985 37 C 3 py Val( 2p) 1.12097 -0.04709 38 C 3 py Ryd( 3p) 0.00260 0.82227 39 C 3 pz Val( 2p) 1.03722 -0.03547 40 C 3 pz Ryd( 3p) 0.00225 0.80577 41 C 3 dxy Ryd( 3d) 0.00141 2.21587 42 C 3 dxz Ryd( 3d) 0.00034 1.96391 43 C 3 dyz Ryd( 3d) 0.00082 2.27392 44 C 3 dx2y2 Ryd( 3d) 0.00041 2.04396 45 C 3 dz2 Ryd( 3d) 0.00095 2.22496 46 C 4 s Cor( 1s) 2.00000 -10.17446 47 C 4 s Val( 2s) 1.03663 -0.14963 48 C 4 s Ryd( 3s) 0.00087 1.43228 49 C 4 s Ryd( 4s) 0.00004 4.32327 50 C 4 px Val( 2p) 1.23234 -0.06944 51 C 4 px Ryd( 3p) 0.00366 0.86203 52 C 4 py Val( 2p) 1.14283 -0.05350 53 C 4 py Ryd( 3p) 0.00119 0.67969 54 C 4 pz Val( 2p) 1.03154 -0.03102 55 C 4 pz Ryd( 3p) 0.00165 0.70877 56 C 4 dxy Ryd( 3d) 0.00162 2.18297 57 C 4 dxz Ryd( 3d) 0.00025 1.91826 58 C 4 dyz Ryd( 3d) 0.00075 2.25531 59 C 4 dx2y2 Ryd( 3d) 0.00040 1.95626 60 C 4 dz2 Ryd( 3d) 0.00111 2.19750 61 C 5 s Cor( 1s) 2.00000 -10.16970 62 C 5 s Val( 2s) 1.10388 -0.17480 63 C 5 s Ryd( 3s) 0.00027 1.28452 64 C 5 s Ryd( 4s) 0.00003 4.25533 65 C 5 px Val( 2p) 1.23619 -0.07055 66 C 5 px Ryd( 3p) 0.00104 0.66586 67 C 5 py Val( 2p) 1.19835 -0.06376 68 C 5 py Ryd( 3p) 0.00127 0.65209 69 C 5 pz Val( 2p) 1.12809 -0.05140 70 C 5 pz Ryd( 3p) 0.00131 0.63217 71 C 5 dxy Ryd( 3d) 0.00142 2.14655 72 C 5 dxz Ryd( 3d) 0.00029 1.87749 73 C 5 dyz Ryd( 3d) 0.00106 2.19505 74 C 5 dx2y2 Ryd( 3d) 0.00047 1.92877 75 C 5 dz2 Ryd( 3d) 0.00094 2.11169 76 H 6 s Val( 1s) 0.76547 0.10843 77 H 6 s Ryd( 2s) 0.00079 0.66344 78 H 7 s Val( 1s) 0.77476 0.10660 79 H 7 s Ryd( 2s) 0.00084 0.71094 80 H 8 s Val( 1s) 0.77484 0.10309 81 H 8 s Ryd( 2s) 0.00109 0.67746 82 H 9 s Val( 1s) 0.76876 0.10874 83 H 9 s Ryd( 2s) 0.00148 0.69569 84 H 10 s Val( 1s) 0.77263 0.10511 85 H 10 s Ryd( 2s) 0.00179 0.68960 86 C 11 s Cor( 1s) 2.00000 -10.16736 87 C 11 s Val( 2s) 1.09894 -0.17012 88 C 11 s Ryd( 3s) 0.00046 1.36609 89 C 11 s Ryd( 4s) 0.00002 4.19575 90 C 11 px Val( 2p) 1.11192 -0.04877 91 C 11 px Ryd( 3p) 0.00080 0.57327 92 C 11 py Val( 2p) 1.21807 -0.06679 93 C 11 py Ryd( 3p) 0.00190 0.70982 94 C 11 pz Val( 2p) 1.24051 -0.07171 95 C 11 pz Ryd( 3p) 0.00211 0.74715 96 C 11 dxy Ryd( 3d) 0.00120 2.18217 97 C 11 dxz Ryd( 3d) 0.00020 1.85908 98 C 11 dyz Ryd( 3d) 0.00149 2.18390 99 C 11 dx2y2 Ryd( 3d) 0.00042 1.97962 100 C 11 dz2 Ryd( 3d) 0.00095 2.09539 101 H 12 s Val( 1s) 0.76840 0.11024 102 H 12 s Ryd( 2s) 0.00073 0.71512 103 H 13 s Val( 1s) 0.77571 0.10065 104 H 13 s Ryd( 2s) 0.00130 0.68728 105 H 14 s Val( 1s) 0.76840 0.11024 106 H 14 s Ryd( 2s) 0.00073 0.71512 107 H 15 s Val( 1s) 0.76689 0.10931 108 H 15 s Ryd( 2s) 0.00234 0.69655 109 H 16 s Val( 1s) 0.76876 0.10874 110 H 16 s Ryd( 2s) 0.00148 0.69569 111 H 17 s Val( 1s) 0.77263 0.10511 112 H 17 s Ryd( 2s) 0.00179 0.68960 113 H 18 s Val( 1s) 0.76547 0.10843 114 H 18 s Ryd( 2s) 0.00079 0.66344 115 H 19 s Val( 1s) 0.77484 0.10309 116 H 19 s Ryd( 2s) 0.00109 0.67746 117 H 20 s Val( 1s) 0.77476 0.10660 118 H 20 s Ryd( 2s) 0.00084 0.71094 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67459 2.00000 4.66650 0.00809 6.67459 C 2 -0.45486 2.00000 4.44333 0.01153 6.45486 C 3 -0.25270 2.00000 4.24071 0.01199 6.25270 C 4 -0.45486 2.00000 4.44333 0.01153 6.45486 C 5 -0.67459 2.00000 4.66650 0.00809 6.67459 H 6 0.23373 0.00000 0.76547 0.00079 0.76627 H 7 0.22439 0.00000 0.77476 0.00084 0.77561 H 8 0.22407 0.00000 0.77484 0.00109 0.77593 H 9 0.22977 0.00000 0.76876 0.00148 0.77023 H 10 0.22558 0.00000 0.77263 0.00179 0.77442 C 11 -0.67898 2.00000 4.66944 0.00955 6.67898 H 12 0.23087 0.00000 0.76840 0.00073 0.76913 H 13 0.22300 0.00000 0.77571 0.00130 0.77700 H 14 0.23087 0.00000 0.76840 0.00073 0.76913 H 15 0.23078 0.00000 0.76689 0.00234 0.76922 H 16 0.22977 0.00000 0.76876 0.00148 0.77023 H 17 0.22558 0.00000 0.77263 0.00179 0.77442 H 18 0.23373 0.00000 0.76547 0.00079 0.76627 H 19 0.22407 0.00000 0.77484 0.00109 0.77593 H 20 0.22439 0.00000 0.77476 0.00084 0.77561 ==================================================================== * Total * 0.00000 11.99998 37.92215 0.07786 50.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9999% of 12) Valence 37.92215 ( 99.7951% of 38) Natural Minimal Basis 49.92214 ( 99.8443% of 50) Natural Rydberg Basis 0.07786 ( 0.1557% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.56) C 2 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 3 [core]2s( 0.98)2p( 3.26)3p( 0.01) C 4 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 5 [core]2s( 1.10)2p( 3.56) H 6 1s( 0.77) H 7 1s( 0.77) H 8 1s( 0.77) H 9 1s( 0.77) H 10 1s( 0.77) C 11 [core]2s( 1.10)2p( 3.57) H 12 1s( 0.77) H 13 1s( 0.78) H 14 1s( 0.77) H 15 1s( 0.77) H 16 1s( 0.77) H 17 1s( 0.77) H 18 1s( 0.77) H 19 1s( 0.77) H 20 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 49.73800 0.26200 6 19 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 37.73802 ( 99.311% of 38) ================== ============================= Total Lewis 49.73800 ( 99.476% of 50) ----------------------------------------------------- Valence non-Lewis 0.21019 ( 0.420% of 50) Rydberg non-Lewis 0.05181 ( 0.104% of 50) ================== ============================= Total non-Lewis 0.26200 ( 0.524% of 50) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99110) BD ( 1) C 1- C 2 ( 49.71%) 0.7051* C 1 s( 28.82%)p 2.47( 71.12%)d 0.00( 0.05%) 0.0000 0.5368 -0.0096 -0.0029 0.0061 -0.0026 0.4249 0.0121 -0.7284 0.0006 0.0001 -0.0003 -0.0169 -0.0051 0.0140 ( 50.29%) 0.7091* C 2 s( 27.26%)p 2.67( 72.69%)d 0.00( 0.05%) 0.0000 0.5219 -0.0152 -0.0018 0.0095 -0.0044 -0.4468 0.0071 0.7258 0.0167 -0.0003 0.0003 -0.0173 -0.0051 0.0130 8. (1.98990) BD ( 1) C 1- H 18 ( 61.68%) 0.7854* C 1 s( 23.76%)p 3.20( 76.15%)d 0.00( 0.09%) 0.0000 0.4875 0.0012 0.0009 -0.1994 0.0023 0.5282 -0.0122 0.6652 0.0030 -0.0072 -0.0087 0.0235 -0.0083 0.0106 ( 38.32%) 0.6190* H 18 s(100.00%) 1.0000 0.0003 9. (1.99115) BD ( 1) C 1- H 19 ( 61.33%) 0.7832* C 1 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0000 0.4851 0.0039 0.0009 -0.5919 0.0026 -0.6424 -0.0015 -0.0225 0.0149 0.0257 0.0013 0.0011 -0.0020 -0.0145 ( 38.67%) 0.6218* H 19 s(100.00%) 1.0000 0.0014 10. (1.99108) BD ( 1) C 1- H 20 ( 61.34%) 0.7832* C 1 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 0.4885 0.0031 0.0008 0.7801 -0.0052 -0.3556 -0.0028 0.1587 0.0143 -0.0187 0.0082 -0.0040 0.0163 -0.0132 ( 38.66%) 0.6218* H 20 s(100.00%) 1.0000 0.0010 11. (1.97937) BD ( 1) C 2- C 3 ( 49.68%) 0.7049* C 2 s( 28.04%)p 2.56( 71.91%)d 0.00( 0.05%) 0.0000 0.5295 -0.0044 -0.0021 0.1409 -0.0072 -0.4851 0.0014 -0.6811 -0.0020 -0.0036 -0.0051 0.0176 -0.0057 0.0106 ( 50.32%) 0.7093* C 3 s( 26.40%)p 2.79( 73.55%)d 0.00( 0.05%) 0.0000 0.5138 -0.0053 -0.0011 -0.1200 -0.0103 0.4705 -0.0021 0.7069 -0.0017 -0.0029 -0.0042 0.0176 -0.0055 0.0110 12. (1.98136) BD ( 1) C 2- H 16 ( 61.59%) 0.7848* C 2 s( 22.43%)p 3.45( 77.48%)d 0.00( 0.09%) 0.0000 0.4735 0.0076 0.0017 -0.7775 0.0132 0.4042 0.0068 -0.0811 0.0074 -0.0210 0.0042 -0.0022 0.0151 -0.0145 ( 38.41%) 0.6197* H 16 s(100.00%) 1.0000 0.0022 13. (1.98169) BD ( 1) C 2- H 17 ( 61.48%) 0.7841* C 2 s( 22.28%)p 3.49( 77.63%)d 0.00( 0.09%) 0.0000 0.4719 0.0087 0.0018 0.6114 -0.0140 0.6328 0.0061 0.0424 0.0054 0.0262 0.0015 0.0016 -0.0008 -0.0147 ( 38.52%) 0.6206* H 17 s(100.00%) 1.0000 0.0031 14. (1.97937) BD ( 1) C 3- C 4 ( 50.32%) 0.7093* C 3 s( 26.40%)p 2.79( 73.55%)d 0.00( 0.05%) 0.0000 0.5138 -0.0053 -0.0011 -0.1200 -0.0103 0.4705 -0.0021 -0.7069 0.0017 -0.0029 0.0042 -0.0176 -0.0055 0.0110 ( 49.68%) 0.7049* C 4 s( 28.04%)p 2.56( 71.91%)d 0.00( 0.05%) 0.0000 0.5295 -0.0044 -0.0021 0.1409 -0.0072 -0.4851 0.0014 0.6811 0.0020 -0.0036 0.0051 -0.0176 -0.0057 0.0106 15. (1.98455) BD ( 1) C 3- C 11 ( 50.26%) 0.7090* C 3 s( 25.85%)p 2.87( 74.11%)d 0.00( 0.05%) 0.0000 0.5083 -0.0085 -0.0008 0.7841 0.0038 -0.3549 -0.0148 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0127 -0.0108 ( 49.74%) 0.7053* C 11 s( 28.96%)p 2.45( 70.99%)d 0.00( 0.05%) 0.0000 0.5381 -0.0045 -0.0038 -0.7669 -0.0054 0.3489 -0.0087 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0129 -0.0114 16. (1.97152) BD ( 1) C 3- H 15 ( 61.78%) 0.7860* C 3 s( 21.39%)p 3.67( 78.52%)d 0.00( 0.09%) 0.0000 0.4622 0.0158 0.0027 -0.5958 0.0092 -0.6558 0.0078 0.0000 0.0000 0.0262 0.0000 0.0000 -0.0023 -0.0151 ( 38.22%) 0.6182* H 15 s(100.00%) 1.0000 0.0045 17. (1.99110) BD ( 1) C 4- C 5 ( 50.29%) 0.7091* C 4 s( 27.26%)p 2.67( 72.69%)d 0.00( 0.05%) 0.0000 0.5219 -0.0152 -0.0018 0.0095 -0.0044 -0.4468 0.0071 -0.7258 -0.0167 -0.0003 -0.0003 0.0173 -0.0051 0.0130 ( 49.71%) 0.7051* C 5 s( 28.82%)p 2.47( 71.12%)d 0.00( 0.05%) 0.0000 0.5368 -0.0096 -0.0029 0.0061 -0.0026 0.4249 0.0121 0.7284 -0.0006 0.0001 0.0003 0.0169 -0.0051 0.0140 18. (1.98136) BD ( 1) C 4- H 9 ( 61.59%) 0.7848* C 4 s( 22.43%)p 3.45( 77.48%)d 0.00( 0.09%) 0.0000 0.4735 0.0076 0.0017 -0.7775 0.0132 0.4042 0.0068 0.0811 -0.0074 -0.0210 -0.0042 0.0022 0.0151 -0.0145 ( 38.41%) 0.6197* H 9 s(100.00%) 1.0000 0.0022 19. (1.98169) BD ( 1) C 4- H 10 ( 61.48%) 0.7841* C 4 s( 22.28%)p 3.49( 77.63%)d 0.00( 0.09%) 0.0000 0.4719 0.0087 0.0018 0.6114 -0.0140 0.6328 0.0061 -0.0424 -0.0054 0.0262 -0.0015 -0.0016 -0.0008 -0.0147 ( 38.52%) 0.6206* H 10 s(100.00%) 1.0000 0.0031 20. (1.98990) BD ( 1) C 5- H 6 ( 61.68%) 0.7854* C 5 s( 23.76%)p 3.20( 76.15%)d 0.00( 0.09%) 0.0000 0.4875 0.0012 0.0009 -0.1994 0.0023 0.5282 -0.0122 -0.6652 -0.0030 -0.0072 0.0087 -0.0235 -0.0083 0.0106 ( 38.32%) 0.6190* H 6 s(100.00%) 1.0000 0.0003 21. (1.99108) BD ( 1) C 5- H 7 ( 61.34%) 0.7832* C 5 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 0.4885 0.0031 0.0008 0.7801 -0.0052 -0.3556 -0.0028 -0.1587 -0.0143 -0.0187 -0.0082 0.0040 0.0163 -0.0132 ( 38.66%) 0.6218* H 7 s(100.00%) 1.0000 0.0010 22. (1.99115) BD ( 1) C 5- H 8 ( 61.33%) 0.7832* C 5 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0000 0.4851 0.0039 0.0009 -0.5919 0.0026 -0.6424 -0.0015 0.0225 -0.0149 0.0257 -0.0013 -0.0011 -0.0020 -0.0145 ( 38.67%) 0.6218* H 8 s(100.00%) 1.0000 0.0014 23. (1.98990) BD ( 1) C 11- H 12 ( 61.57%) 0.7847* C 11 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) 0.0000 0.4888 -0.0002 0.0010 0.1165 0.0123 -0.4970 -0.0042 -0.7066 0.0085 -0.0039 -0.0052 0.0239 -0.0079 0.0143 ( 38.43%) 0.6199* H 12 s(100.00%) 1.0000 0.0004 24. (1.99084) BD ( 1) C 11- H 13 ( 61.31%) 0.7830* C 11 s( 23.22%)p 3.30( 76.69%)d 0.00( 0.09%) 0.0000 0.4819 0.0033 0.0013 0.6194 0.0135 0.6188 -0.0113 0.0000 0.0000 0.0256 0.0000 0.0000 -0.0006 -0.0152 ( 38.69%) 0.6220* H 13 s(100.00%) 1.0000 0.0018 25. (1.98990) BD ( 1) C 11- H 14 ( 61.57%) 0.7847* C 11 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) 0.0000 0.4888 -0.0002 0.0010 0.1165 0.0123 -0.4970 -0.0042 0.7066 -0.0085 -0.0039 0.0052 -0.0239 -0.0079 0.0143 ( 38.43%) 0.6199* H 14 s(100.00%) 1.0000 0.0004 ---------------- non-Lewis ---------------------------------------------------- 26. (0.00668) BD*( 1) C 1- C 2 ( 50.29%) 0.7091* C 1 s( 28.82%)p 2.47( 71.12%)d 0.00( 0.05%) 0.0000 0.5368 -0.0096 -0.0029 0.0061 -0.0026 0.4249 0.0121 -0.7284 0.0006 0.0001 -0.0003 -0.0169 -0.0051 0.0140 ( 49.71%) -0.7051* C 2 s( 27.26%)p 2.67( 72.69%)d 0.00( 0.05%) 0.0000 0.5219 -0.0152 -0.0018 0.0095 -0.0044 -0.4468 0.0071 0.7258 0.0167 -0.0003 0.0003 -0.0173 -0.0051 0.0130 27. (0.00473) BD*( 1) C 1- H 18 ( 38.32%) 0.6190* C 1 s( 23.76%)p 3.20( 76.15%)d 0.00( 0.09%) 0.0000 -0.4875 -0.0012 -0.0009 0.1994 -0.0023 -0.5282 0.0122 -0.6652 -0.0030 0.0072 0.0087 -0.0235 0.0083 -0.0106 ( 61.68%) -0.7854* H 18 s(100.00%) -1.0000 -0.0003 28. (0.00808) BD*( 1) C 1- H 19 ( 38.67%) 0.6218* C 1 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0000 -0.4851 -0.0039 -0.0009 0.5919 -0.0026 0.6424 0.0015 0.0225 -0.0149 -0.0257 -0.0013 -0.0011 0.0020 0.0145 ( 61.33%) -0.7832* H 19 s(100.00%) -1.0000 -0.0014 29. (0.00811) BD*( 1) C 1- H 20 ( 38.66%) 0.6218* C 1 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4885 -0.0031 -0.0008 -0.7801 0.0052 0.3556 0.0028 -0.1587 -0.0143 0.0187 -0.0082 0.0040 -0.0163 0.0132 ( 61.34%) -0.7832* H 20 s(100.00%) -1.0000 -0.0010 30. (0.02041) BD*( 1) C 2- C 3 ( 50.32%) 0.7093* C 2 s( 28.04%)p 2.56( 71.91%)d 0.00( 0.05%) 0.0000 0.5295 -0.0044 -0.0021 0.1409 -0.0072 -0.4851 0.0014 -0.6811 -0.0020 -0.0036 -0.0051 0.0176 -0.0057 0.0106 ( 49.68%) -0.7049* C 3 s( 26.40%)p 2.79( 73.55%)d 0.00( 0.05%) 0.0000 0.5138 -0.0053 -0.0011 -0.1200 -0.0103 0.4705 -0.0021 0.7069 -0.0017 -0.0029 -0.0042 0.0176 -0.0055 0.0110 31. (0.01259) BD*( 1) C 2- H 16 ( 38.41%) 0.6197* C 2 s( 22.43%)p 3.45( 77.48%)d 0.00( 0.09%) 0.0000 -0.4735 -0.0076 -0.0017 0.7775 -0.0132 -0.4042 -0.0068 0.0811 -0.0074 0.0210 -0.0042 0.0022 -0.0151 0.0145 ( 61.59%) -0.7848* H 16 s(100.00%) -1.0000 -0.0022 32. (0.01518) BD*( 1) C 2- H 17 ( 38.52%) 0.6206* C 2 s( 22.28%)p 3.49( 77.63%)d 0.00( 0.09%) 0.0000 -0.4719 -0.0087 -0.0018 -0.6114 0.0140 -0.6328 -0.0061 -0.0424 -0.0054 -0.0262 -0.0015 -0.0016 0.0008 0.0147 ( 61.48%) -0.7841* H 17 s(100.00%) -1.0000 -0.0031 33. (0.02041) BD*( 1) C 3- C 4 ( 49.68%) 0.7049* C 3 s( 26.40%)p 2.79( 73.55%)d 0.00( 0.05%) 0.0000 -0.5138 0.0053 0.0011 0.1200 0.0103 -0.4705 0.0021 0.7069 -0.0017 0.0029 -0.0042 0.0176 0.0055 -0.0110 ( 50.32%) -0.7093* C 4 s( 28.04%)p 2.56( 71.91%)d 0.00( 0.05%) 0.0000 -0.5295 0.0044 0.0021 -0.1409 0.0072 0.4851 -0.0014 -0.6811 -0.0020 0.0036 -0.0051 0.0176 0.0057 -0.0106 34. (0.01600) BD*( 1) C 3- C 11 ( 49.74%) 0.7053* C 3 s( 25.85%)p 2.87( 74.11%)d 0.00( 0.05%) 0.0000 -0.5083 0.0085 0.0008 -0.7841 -0.0038 0.3549 0.0148 0.0000 0.0000 0.0145 0.0000 0.0000 -0.0127 0.0108 ( 50.26%) -0.7090* C 11 s( 28.96%)p 2.45( 70.99%)d 0.00( 0.05%) 0.0000 -0.5381 0.0045 0.0038 0.7669 0.0054 -0.3489 0.0087 0.0000 0.0000 0.0150 0.0000 0.0000 -0.0129 0.0114 35. (0.02167) BD*( 1) C 3- H 15 ( 38.22%) 0.6182* C 3 s( 21.39%)p 3.67( 78.52%)d 0.00( 0.09%) 0.0000 -0.4622 -0.0158 -0.0027 0.5958 -0.0092 0.6558 -0.0078 0.0000 0.0000 -0.0262 0.0000 0.0000 0.0023 0.0151 ( 61.78%) -0.7860* H 15 s(100.00%) -1.0000 -0.0045 36. (0.00668) BD*( 1) C 4- C 5 ( 49.71%) 0.7051* C 4 s( 27.26%)p 2.67( 72.69%)d 0.00( 0.05%) 0.0000 -0.5219 0.0152 0.0018 -0.0095 0.0044 0.4468 -0.0071 0.7258 0.0167 0.0003 0.0003 -0.0173 0.0051 -0.0130 ( 50.29%) -0.7091* C 5 s( 28.82%)p 2.47( 71.12%)d 0.00( 0.05%) 0.0000 -0.5368 0.0096 0.0029 -0.0061 0.0026 -0.4249 -0.0121 -0.7284 0.0006 -0.0001 -0.0003 -0.0169 0.0051 -0.0140 37. (0.01259) BD*( 1) C 4- H 9 ( 38.41%) 0.6197* C 4 s( 22.43%)p 3.45( 77.48%)d 0.00( 0.09%) 0.0000 -0.4735 -0.0076 -0.0017 0.7775 -0.0132 -0.4042 -0.0068 -0.0811 0.0074 0.0210 0.0042 -0.0022 -0.0151 0.0145 ( 61.59%) -0.7848* H 9 s(100.00%) -1.0000 -0.0022 38. (0.01518) BD*( 1) C 4- H 10 ( 38.52%) 0.6206* C 4 s( 22.28%)p 3.49( 77.63%)d 0.00( 0.09%) 0.0000 -0.4719 -0.0087 -0.0018 -0.6114 0.0140 -0.6328 -0.0061 0.0424 0.0054 -0.0262 0.0015 0.0016 0.0008 0.0147 ( 61.48%) -0.7841* H 10 s(100.00%) -1.0000 -0.0031 39. (0.00473) BD*( 1) C 5- H 6 ( 38.32%) 0.6190* C 5 s( 23.76%)p 3.20( 76.15%)d 0.00( 0.09%) 0.0000 -0.4875 -0.0012 -0.0009 0.1994 -0.0023 -0.5282 0.0122 0.6652 0.0030 0.0072 -0.0087 0.0235 0.0083 -0.0106 ( 61.68%) -0.7854* H 6 s(100.00%) -1.0000 -0.0003 40. (0.00811) BD*( 1) C 5- H 7 ( 38.66%) 0.6218* C 5 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4885 -0.0031 -0.0008 -0.7801 0.0052 0.3556 0.0028 0.1587 0.0143 0.0187 0.0082 -0.0040 -0.0163 0.0132 ( 61.34%) -0.7832* H 7 s(100.00%) -1.0000 -0.0010 41. (0.00808) BD*( 1) C 5- H 8 ( 38.67%) 0.6218* C 5 s( 23.54%)p 3.24( 76.37%)d 0.00( 0.09%) 0.0000 -0.4851 -0.0039 -0.0009 0.5919 -0.0026 0.6424 0.0015 -0.0225 0.0149 -0.0257 0.0013 0.0011 0.0020 0.0145 ( 61.33%) -0.7832* H 8 s(100.00%) -1.0000 -0.0014 42. (0.00602) BD*( 1) C 11- H 12 ( 38.43%) 0.6199* C 11 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) 0.0000 -0.4888 0.0002 -0.0010 -0.1165 -0.0123 0.4970 0.0042 0.7066 -0.0085 0.0039 0.0052 -0.0239 0.0079 -0.0143 ( 61.57%) -0.7847* H 12 s(100.00%) -1.0000 -0.0004 43. (0.00891) BD*( 1) C 11- H 13 ( 38.69%) 0.6220* C 11 s( 23.22%)p 3.30( 76.69%)d 0.00( 0.09%) 0.0000 -0.4819 -0.0033 -0.0013 -0.6194 -0.0135 -0.6188 0.0113 0.0000 0.0000 -0.0256 0.0000 0.0000 0.0006 0.0152 ( 61.31%) -0.7830* H 13 s(100.00%) -1.0000 -0.0018 44. (0.00602) BD*( 1) C 11- H 14 ( 38.43%) 0.6199* C 11 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) 0.0000 -0.4888 0.0002 -0.0010 -0.1165 -0.0123 0.4970 0.0042 -0.7066 0.0085 0.0039 -0.0052 0.0239 0.0079 -0.0143 ( 61.57%) -0.7847* H 14 s(100.00%) -1.0000 -0.0004 45. (0.00190) RY ( 1) C 1 s( 1.87%)p46.54( 87.15%)d 5.86( 10.97%) 0.0000 -0.0089 0.1361 -0.0112 -0.0028 -0.0680 0.0164 0.6874 0.0132 0.6277 0.0431 0.0396 -0.1832 -0.0745 -0.2593 46. (0.00127) RY ( 2) C 1 s( 0.02%)p99.99( 78.55%)d99.99( 21.43%) 0.0000 -0.0009 0.0142 -0.0018 -0.0188 -0.8840 -0.0012 -0.0472 0.0006 -0.0379 -0.3411 0.2974 -0.0290 0.0930 0.0051 47. (0.00014) RY ( 3) C 1 s( 78.23%)p 0.00( 0.38%)d 0.27( 21.38%) 0.0000 0.0017 0.8351 -0.2916 0.0029 -0.0323 -0.0061 0.0443 -0.0048 -0.0273 0.0398 -0.1119 0.0598 0.0704 0.4373 48. (0.00011) RY ( 4) C 1 s( 3.54%)p27.00( 95.49%)d 0.27( 0.97%) 0.0000 -0.0126 0.0754 0.1718 0.0007 -0.0148 0.0099 -0.6459 -0.0155 0.7330 0.0442 -0.0159 0.0436 0.0455 0.0593 49. (0.00001) RY ( 5) C 1 s( 13.24%)p 0.86( 11.39%)d 5.69( 75.36%) 50. (0.00001) RY ( 6) C 1 s( 1.07%)p 2.81( 3.00%)d89.60( 95.93%) 51. (0.00000) RY ( 7) C 1 s( 13.65%)p 0.19( 2.58%)d 6.14( 83.77%) 52. (0.00000) RY ( 8) C 1 s( 33.28%)p 0.37( 12.45%)d 1.63( 54.27%) 53. (0.00000) RY ( 9) C 1 s( 16.01%)p 0.04( 0.62%)d 5.21( 83.37%) 54. (0.00000) RY (10) C 1 s( 39.09%)p 0.22( 8.68%)d 1.34( 52.23%) 55. (0.00365) RY ( 1) C 2 s( 0.36%)p99.99( 91.02%)d23.65( 8.61%) 0.0000 -0.0046 0.0597 -0.0077 -0.0293 -0.9473 0.0002 0.0133 0.0006 -0.1083 0.2756 0.0056 0.0148 -0.0879 0.0472 56. (0.00201) RY ( 2) C 2 s( 7.77%)p10.40( 80.79%)d 1.47( 11.44%) 0.0000 -0.0022 0.2771 -0.0304 -0.0016 -0.0598 -0.0100 -0.6311 0.0000 0.6371 0.0323 -0.0016 0.1231 -0.0845 -0.3017 57. (0.00081) RY ( 3) C 2 s( 1.37%)p51.99( 71.37%)d19.85( 27.25%) 0.0000 0.0148 0.1151 0.0160 -0.0002 0.0755 -0.0118 -0.4953 0.0050 -0.6801 0.0546 0.0292 -0.3083 -0.0737 -0.4101 58. (0.00036) RY ( 4) C 2 s( 76.10%)p 0.07( 5.48%)d 0.24( 18.42%) 0.0000 0.0010 0.8599 -0.1469 0.0084 0.0195 -0.0114 0.2244 0.0041 -0.0619 -0.1855 0.3474 -0.0936 -0.0055 0.1426 59. (0.00019) RY ( 5) C 2 s( 11.72%)p 0.03( 0.34%)d 7.50( 87.94%) 0.0000 0.0021 0.3079 -0.1498 -0.0015 0.0211 0.0033 -0.0162 0.0041 -0.0512 -0.0002 -0.9156 -0.0800 0.0756 0.1702 60. (0.00005) RY ( 6) C 2 s( 21.65%)p 0.78( 16.95%)d 2.84( 61.40%) 61. (0.00005) RY ( 7) C 2 s( 0.26%)p81.40( 20.96%)d99.99( 78.79%) 62. (0.00001) RY ( 8) C 2 s( 15.43%)p 0.06( 0.99%)d 5.42( 83.58%) 63. (0.00000) RY ( 9) C 2 s( 36.57%)p 0.13( 4.58%)d 1.61( 58.85%) 64. (0.00000) RY (10) C 2 s( 28.75%)p 0.27( 7.81%)d 2.21( 63.44%) 65. (0.00347) RY ( 1) C 3 s( 10.02%)p 7.93( 79.47%)d 1.05( 10.50%) 0.0000 0.0068 0.3159 -0.0189 0.0229 0.5307 0.0224 0.7156 0.0000 0.0000 0.2635 0.0000 0.0000 -0.0334 -0.1857 66. (0.00242) RY ( 2) C 3 s( 0.00%)p 1.00( 92.64%)d 0.08( 7.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.9625 0.0000 0.0545 -0.2657 0.0000 0.0000 67. (0.00178) RY ( 3) C 3 s( 0.71%)p99.99( 91.66%)d10.72( 7.63%) 0.0000 0.0005 0.0829 -0.0153 0.0033 -0.7696 -0.0092 0.5694 0.0000 0.0000 -0.1958 0.0000 0.0000 0.1095 -0.1611 68. (0.00034) RY ( 4) C 3 s( 2.09%)p 2.04( 4.27%)d44.82( 93.64%) 0.0000 0.0002 0.1437 -0.0154 -0.0122 0.1417 0.0087 -0.1497 0.0000 0.0000 -0.5787 0.0000 0.0000 -0.3721 -0.6805 69. (0.00032) RY ( 5) C 3 s( 0.00%)p 1.00( 1.19%)d82.93( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 -0.1087 0.0000 0.9750 -0.1933 0.0000 0.0000 70. (0.00020) RY ( 6) C 3 s( 43.42%)p 0.01( 0.56%)d 1.29( 56.02%) 0.0000 0.0019 0.6037 -0.2640 0.0094 -0.0702 -0.0147 -0.0198 0.0000 0.0000 -0.2147 0.0000 0.0000 -0.4550 0.5542 71. (0.00013) RY ( 7) C 3 s( 24.69%)p 0.16( 3.88%)d 2.89( 71.43%) 0.0000 0.0013 0.3800 -0.3201 -0.0152 0.1403 0.0086 -0.1373 0.0000 0.0000 -0.3048 0.0000 0.0000 0.7879 -0.0243 72. (0.00006) RY ( 8) C 3 s( 0.00%)p 1.00( 6.23%)d15.05( 93.77%) 73. (0.00002) RY ( 9) C 3 s( 68.78%)p 0.18( 12.47%)d 0.27( 18.74%) 74. (0.00000) RY (10) C 3 s( 50.25%)p 0.16( 7.88%)d 0.83( 41.86%) 75. (0.00365) RY ( 1) C 4 s( 0.36%)p99.99( 91.02%)d23.65( 8.61%) 0.0000 -0.0046 0.0597 -0.0077 -0.0293 -0.9473 0.0002 0.0133 -0.0006 0.1083 0.2756 -0.0056 -0.0148 -0.0879 0.0472 76. (0.00201) RY ( 2) C 4 s( 7.77%)p10.40( 80.79%)d 1.47( 11.44%) 0.0000 -0.0022 0.2771 -0.0304 -0.0016 -0.0598 -0.0100 -0.6311 0.0000 -0.6371 0.0323 0.0016 -0.1231 -0.0845 -0.3017 77. (0.00081) RY ( 3) C 4 s( 1.37%)p51.99( 71.37%)d19.85( 27.25%) 0.0000 0.0148 0.1151 0.0160 -0.0002 0.0755 -0.0118 -0.4953 -0.0050 0.6801 0.0546 -0.0292 0.3083 -0.0737 -0.4101 78. (0.00036) RY ( 4) C 4 s( 76.10%)p 0.07( 5.48%)d 0.24( 18.42%) 0.0000 0.0010 0.8599 -0.1469 0.0084 0.0195 -0.0114 0.2244 -0.0041 0.0619 -0.1855 -0.3474 0.0936 -0.0055 0.1426 79. (0.00019) RY ( 5) C 4 s( 11.72%)p 0.03( 0.34%)d 7.50( 87.94%) 0.0000 0.0021 0.3079 -0.1498 -0.0015 0.0211 0.0033 -0.0162 -0.0041 0.0512 -0.0002 0.9156 0.0800 0.0756 0.1702 80. (0.00005) RY ( 6) C 4 s( 21.65%)p 0.78( 16.95%)d 2.84( 61.40%) 81. (0.00005) RY ( 7) C 4 s( 0.26%)p81.40( 20.96%)d99.99( 78.79%) 82. (0.00001) RY ( 8) C 4 s( 15.43%)p 0.06( 0.99%)d 5.42( 83.58%) 83. (0.00000) RY ( 9) C 4 s( 36.57%)p 0.13( 4.58%)d 1.61( 58.85%) 84. (0.00000) RY (10) C 4 s( 28.75%)p 0.27( 7.81%)d 2.21( 63.44%) 85. (0.00190) RY ( 1) C 5 s( 1.87%)p46.54( 87.15%)d 5.86( 10.97%) 0.0000 -0.0089 0.1361 -0.0112 -0.0028 -0.0680 0.0164 0.6874 -0.0132 -0.6277 0.0431 -0.0396 0.1832 -0.0745 -0.2593 86. (0.00127) RY ( 2) C 5 s( 0.02%)p99.99( 78.55%)d99.99( 21.43%) 0.0000 -0.0009 0.0142 -0.0018 -0.0188 -0.8840 -0.0012 -0.0472 -0.0006 0.0379 -0.3411 -0.2974 0.0290 0.0930 0.0051 87. (0.00014) RY ( 3) C 5 s( 78.23%)p 0.00( 0.38%)d 0.27( 21.38%) 0.0000 0.0017 0.8351 -0.2916 0.0029 -0.0323 -0.0061 0.0443 0.0048 0.0273 0.0398 0.1119 -0.0598 0.0704 0.4373 88. (0.00011) RY ( 4) C 5 s( 3.54%)p27.00( 95.49%)d 0.27( 0.97%) 0.0000 -0.0126 0.0754 0.1718 0.0007 -0.0148 0.0099 -0.6459 0.0155 -0.7330 0.0442 0.0159 -0.0436 0.0455 0.0593 89. (0.00001) RY ( 5) C 5 s( 13.24%)p 0.86( 11.39%)d 5.69( 75.36%) 90. (0.00001) RY ( 6) C 5 s( 1.07%)p 2.81( 3.00%)d89.60( 95.93%) 91. (0.00000) RY ( 7) C 5 s( 13.65%)p 0.19( 2.58%)d 6.14( 83.77%) 92. (0.00000) RY ( 8) C 5 s( 33.28%)p 0.37( 12.45%)d 1.63( 54.27%) 93. (0.00000) RY ( 9) C 5 s( 16.01%)p 0.04( 0.62%)d 5.21( 83.37%) 94. (0.00000) RY (10) C 5 s( 39.09%)p 0.22( 8.68%)d 1.34( 52.23%) 95. (0.00079) RY ( 1) H 6 s(100.00%) -0.0003 1.0000 96. (0.00085) RY ( 1) H 7 s(100.00%) -0.0010 1.0000 97. (0.00109) RY ( 1) H 8 s(100.00%) -0.0014 1.0000 98. (0.00148) RY ( 1) H 9 s(100.00%) -0.0022 1.0000 99. (0.00179) RY ( 1) H 10 s(100.00%) -0.0031 1.0000 100. (0.00220) RY ( 1) C 11 s( 0.00%)p 1.00( 89.84%)d 0.11( 10.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0204 0.9476 0.0000 -0.2361 0.2141 0.0000 0.0000 101. (0.00202) RY ( 2) C 11 s( 7.67%)p10.69( 81.93%)d 1.36( 10.40%) 0.0000 -0.0111 0.2766 0.0054 -0.0050 -0.0803 -0.0146 -0.9015 0.0000 0.0000 0.2340 0.0000 0.0000 0.1957 -0.1046 102. (0.00040) RY ( 3) C 11 s( 63.20%)p 0.39( 24.92%)d 0.19( 11.88%) 0.0000 -0.0056 0.7936 -0.0471 -0.0044 0.4912 0.0093 0.0886 0.0000 0.0000 -0.3254 0.0000 0.0000 -0.1127 0.0162 103. (0.00010) RY ( 4) C 11 s( 24.53%)p 3.04( 74.54%)d 0.04( 0.92%) 0.0000 0.0163 0.4622 -0.1773 0.0133 -0.8409 -0.0018 0.1955 0.0000 0.0000 -0.0687 0.0000 0.0000 0.0236 0.0629 104. (0.00002) RY ( 5) C 11 s( 0.00%)p 1.00( 10.04%)d 8.96( 89.96%) 105. (0.00001) RY ( 6) C 11 s( 9.56%)p 0.38( 3.61%)d 9.08( 86.83%) 106. (0.00001) RY ( 7) C 11 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 107. (0.00001) RY ( 8) C 11 s( 4.71%)p 1.08( 5.10%)d19.13( 90.18%) 108. (0.00000) RY ( 9) C 11 s( 0.48%)p15.57( 7.44%)d99.99( 92.08%) 109. (0.00000) RY (10) C 11 s( 89.89%)p 0.03( 2.60%)d 0.08( 7.50%) 110. (0.00073) RY ( 1) H 12 s(100.00%) -0.0004 1.0000 111. (0.00130) RY ( 1) H 13 s(100.00%) -0.0018 1.0000 112. (0.00073) RY ( 1) H 14 s(100.00%) -0.0004 1.0000 113. (0.00235) RY ( 1) H 15 s(100.00%) -0.0045 1.0000 114. (0.00148) RY ( 1) H 16 s(100.00%) -0.0022 1.0000 115. (0.00179) RY ( 1) H 17 s(100.00%) -0.0031 1.0000 116. (0.00079) RY ( 1) H 18 s(100.00%) -0.0003 1.0000 117. (0.00109) RY ( 1) H 19 s(100.00%) -0.0014 1.0000 118. (0.00085) RY ( 1) H 20 s(100.00%) -0.0010 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 11. BD ( 1) C 2- C 3 145.0 285.9 143.8 285.2 1.3 -- -- -- 14. BD ( 1) C 3- C 4 145.0 105.9 -- -- -- 36.2 285.2 1.3 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 7. BD ( 1) C 1- C 2 33. BD*( 1) C 3- C 4 1.64 0.90 0.034 7. BD ( 1) C 1- C 2 65. RY ( 1) C 3 0.52 1.69 0.026 8. BD ( 1) C 1- H 18 30. BD*( 1) C 2- C 3 3.12 0.85 0.046 8. BD ( 1) C 1- H 18 57. RY ( 3) C 2 0.52 1.56 0.025 9. BD ( 1) C 1- H 19 32. BD*( 1) C 2- H 17 2.47 0.91 0.042 10. BD ( 1) C 1- H 20 31. BD*( 1) C 2- H 16 2.24 0.92 0.040 10. BD ( 1) C 1- H 20 55. RY ( 1) C 2 0.66 1.52 0.028 11. BD ( 1) C 2- C 3 27. BD*( 1) C 1- H 18 1.20 0.95 0.030 11. BD ( 1) C 2- C 3 36. BD*( 1) C 4- C 5 2.04 0.89 0.038 11. BD ( 1) C 2- C 3 42. BD*( 1) C 11- H 12 1.55 0.96 0.034 11. BD ( 1) C 2- C 3 45. RY ( 1) C 1 0.96 1.41 0.033 11. BD ( 1) C 2- C 3 76. RY ( 2) C 4 1.16 1.49 0.037 11. BD ( 1) C 2- C 3 100. RY ( 1) C 11 0.63 1.41 0.027 12. BD ( 1) C 2- H 16 29. BD*( 1) C 1- H 20 2.78 0.91 0.045 12. BD ( 1) C 2- H 16 34. BD*( 1) C 3- C 11 3.17 0.84 0.046 12. BD ( 1) C 2- H 16 46. RY ( 2) C 1 0.61 1.46 0.027 13. BD ( 1) C 2- H 17 28. BD*( 1) C 1- H 19 2.62 0.90 0.043 13. BD ( 1) C 2- H 17 35. BD*( 1) C 3- H 15 2.47 0.90 0.042 14. BD ( 1) C 3- C 4 26. BD*( 1) C 1- C 2 2.04 0.89 0.038 14. BD ( 1) C 3- C 4 39. BD*( 1) C 5- H 6 1.20 0.95 0.030 14. BD ( 1) C 3- C 4 44. BD*( 1) C 11- H 14 1.55 0.96 0.034 14. BD ( 1) C 3- C 4 56. RY ( 2) C 2 1.16 1.49 0.037 14. BD ( 1) C 3- C 4 85. RY ( 1) C 5 0.96 1.41 0.033 14. BD ( 1) C 3- C 4 100. RY ( 1) C 11 0.63 1.41 0.027 15. BD ( 1) C 3- C 11 31. BD*( 1) C 2- H 16 1.40 0.96 0.033 15. BD ( 1) C 3- C 11 37. BD*( 1) C 4- H 9 1.40 0.96 0.033 15. BD ( 1) C 3- C 11 42. BD*( 1) C 11- H 12 0.50 0.96 0.020 15. BD ( 1) C 3- C 11 44. BD*( 1) C 11- H 14 0.50 0.96 0.020 15. BD ( 1) C 3- C 11 55. RY ( 1) C 2 1.22 1.56 0.039 15. BD ( 1) C 3- C 11 75. RY ( 1) C 4 1.22 1.56 0.039 16. BD ( 1) C 3- H 15 32. BD*( 1) C 2- H 17 2.62 0.90 0.043 16. BD ( 1) C 3- H 15 38. BD*( 1) C 4- H 10 2.62 0.90 0.043 16. BD ( 1) C 3- H 15 43. BD*( 1) C 11- H 13 2.73 0.89 0.044 17. BD ( 1) C 4- C 5 30. BD*( 1) C 2- C 3 1.64 0.90 0.034 17. BD ( 1) C 4- C 5 65. RY ( 1) C 3 0.52 1.69 0.026 18. BD ( 1) C 4- H 9 34. BD*( 1) C 3- C 11 3.17 0.84 0.046 18. BD ( 1) C 4- H 9 40. BD*( 1) C 5- H 7 2.78 0.91 0.045 18. BD ( 1) C 4- H 9 86. RY ( 2) C 5 0.61 1.46 0.027 19. BD ( 1) C 4- H 10 35. BD*( 1) C 3- H 15 2.47 0.90 0.042 19. BD ( 1) C 4- H 10 41. BD*( 1) C 5- H 8 2.62 0.90 0.043 20. BD ( 1) C 5- H 6 33. BD*( 1) C 3- C 4 3.12 0.85 0.046 20. BD ( 1) C 5- H 6 77. RY ( 3) C 4 0.52 1.56 0.025 21. BD ( 1) C 5- H 7 37. BD*( 1) C 4- H 9 2.24 0.92 0.040 21. BD ( 1) C 5- H 7 75. RY ( 1) C 4 0.66 1.52 0.028 22. BD ( 1) C 5- H 8 38. BD*( 1) C 4- H 10 2.47 0.91 0.042 23. BD ( 1) C 11- H 12 30. BD*( 1) C 2- C 3 2.83 0.85 0.044 24. BD ( 1) C 11- H 13 35. BD*( 1) C 3- H 15 2.44 0.91 0.042 25. BD ( 1) C 11- H 14 33. BD*( 1) C 3- C 4 2.83 0.85 0.044 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H14) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.16970 2. CR ( 1) C 2 2.00000 -10.17446 3. CR ( 1) C 3 2.00000 -10.18099 4. CR ( 1) C 4 2.00000 -10.17446 5. CR ( 1) C 5 2.00000 -10.16970 6. CR ( 1) C 11 2.00000 -10.16736 7. BD ( 1) C 1- C 2 1.99110 -0.50011 33(v),65(v) 8. BD ( 1) C 1- H 18 1.98990 -0.45387 30(v),57(v) 9. BD ( 1) C 1- H 19 1.99115 -0.45382 32(v) 10. BD ( 1) C 1- H 20 1.99108 -0.45534 31(v),55(v) 11. BD ( 1) C 2- C 3 1.97937 -0.49011 36(v),42(v),27(v),76(v) 45(v),100(v) 12. BD ( 1) C 2- H 16 1.98136 -0.44538 34(v),29(v),46(v) 13. BD ( 1) C 2- H 17 1.98169 -0.44584 28(v),35(v) 14. BD ( 1) C 3- C 4 1.97937 -0.49011 26(v),44(v),39(v),56(v) 85(v),100(v) 15. BD ( 1) C 3- C 11 1.98455 -0.49453 31(v),37(v),55(v),75(v) 42(g),44(g) 16. BD ( 1) C 3- H 15 1.97152 -0.43978 43(v),32(v),38(v) 17. BD ( 1) C 4- C 5 1.99110 -0.50011 30(v),65(v) 18. BD ( 1) C 4- H 9 1.98136 -0.44538 34(v),40(v),86(v) 19. BD ( 1) C 4- H 10 1.98169 -0.44584 41(v),35(v) 20. BD ( 1) C 5- H 6 1.98990 -0.45387 33(v),77(v) 21. BD ( 1) C 5- H 7 1.99108 -0.45534 37(v),75(v) 22. BD ( 1) C 5- H 8 1.99115 -0.45382 38(v) 23. BD ( 1) C 11- H 12 1.98990 -0.45419 30(v) 24. BD ( 1) C 11- H 13 1.99084 -0.45233 35(v) 25. BD ( 1) C 11- H 14 1.98990 -0.45419 33(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- C 2 0.00668 0.40221 27. BD*( 1) C 1- H 18 0.00473 0.46394 28. BD*( 1) C 1- H 19 0.00808 0.45812 29. BD*( 1) C 1- H 20 0.00811 0.46395 30. BD*( 1) C 2- C 3 0.02041 0.39638 31. BD*( 1) C 2- H 16 0.01259 0.46105 32. BD*( 1) C 2- H 17 0.01518 0.45598 33. BD*( 1) C 3- C 4 0.02041 0.39638 34. BD*( 1) C 3- C 11 0.01600 0.39389 35. BD*( 1) C 3- H 15 0.02167 0.45634 36. BD*( 1) C 4- C 5 0.00668 0.40221 37. BD*( 1) C 4- H 9 0.01259 0.46105 38. BD*( 1) C 4- H 10 0.01518 0.45598 39. BD*( 1) C 5- H 6 0.00473 0.46394 40. BD*( 1) C 5- H 7 0.00811 0.46395 41. BD*( 1) C 5- H 8 0.00808 0.45812 42. BD*( 1) C 11- H 12 0.00602 0.46779 43. BD*( 1) C 11- H 13 0.00891 0.45371 44. BD*( 1) C 11- H 14 0.00602 0.46779 45. RY ( 1) C 1 0.00190 0.92206 46. RY ( 2) C 1 0.00127 1.01229 47. RY ( 3) C 1 0.00014 1.78916 48. RY ( 4) C 1 0.00011 0.67088 49. RY ( 5) C 1 0.00001 1.76939 50. RY ( 6) C 1 0.00001 1.93770 51. RY ( 7) C 1 0.00000 2.01896 52. RY ( 8) C 1 0.00000 2.57147 53. RY ( 9) C 1 0.00000 2.32054 54. RY (10) C 1 0.00000 2.72034 55. RY ( 1) C 2 0.00365 1.06310 56. RY ( 2) C 2 0.00201 0.99609 57. RY ( 3) C 2 0.00081 1.10153 58. RY ( 4) C 2 0.00036 1.66213 59. RY ( 5) C 2 0.00019 1.96526 60. RY ( 6) C 2 0.00005 2.19488 61. RY ( 7) C 2 0.00005 1.84415 62. RY ( 8) C 2 0.00001 2.20457 63. RY ( 9) C 2 0.00000 2.80542 64. RY (10) C 2 0.00000 2.66300 65. RY ( 1) C 3 0.00347 1.18961 66. RY ( 2) C 3 0.00242 0.96327 67. RY ( 3) C 3 0.00178 0.93302 68. RY ( 4) C 3 0.00034 1.97313 69. RY ( 5) C 3 0.00032 1.99947 70. RY ( 6) C 3 0.00020 2.31683 71. RY ( 7) C 3 0.00013 2.32089 72. RY ( 8) C 3 0.00006 2.07840 73. RY ( 9) C 3 0.00002 2.12731 74. RY (10) C 3 0.00000 3.18687 75. RY ( 1) C 4 0.00365 1.06310 76. RY ( 2) C 4 0.00201 0.99609 77. RY ( 3) C 4 0.00081 1.10153 78. RY ( 4) C 4 0.00036 1.66213 79. RY ( 5) C 4 0.00019 1.96526 80. RY ( 6) C 4 0.00005 2.19488 81. RY ( 7) C 4 0.00005 1.84415 82. RY ( 8) C 4 0.00001 2.20457 83. RY ( 9) C 4 0.00000 2.80542 84. RY (10) C 4 0.00000 2.66300 85. RY ( 1) C 5 0.00190 0.92206 86. RY ( 2) C 5 0.00127 1.01229 87. RY ( 3) C 5 0.00014 1.78916 88. RY ( 4) C 5 0.00011 0.67088 89. RY ( 5) C 5 0.00001 1.76939 90. RY ( 6) C 5 0.00001 1.93770 91. RY ( 7) C 5 0.00000 2.01896 92. RY ( 8) C 5 0.00000 2.57147 93. RY ( 9) C 5 0.00000 2.32054 94. RY (10) C 5 0.00000 2.72034 95. RY ( 1) H 6 0.00079 0.66327 96. RY ( 1) H 7 0.00085 0.71038 97. RY ( 1) H 8 0.00109 0.67667 98. RY ( 1) H 9 0.00148 0.69443 99. RY ( 1) H 10 0.00179 0.68781 100. RY ( 1) C 11 0.00220 0.91930 101. RY ( 2) C 11 0.00202 0.94638 102. RY ( 3) C 11 0.00040 1.33084 103. RY ( 4) C 11 0.00010 0.92003 104. RY ( 5) C 11 0.00002 1.90043 105. RY ( 6) C 11 0.00001 1.99649 106. RY ( 7) C 11 0.00001 1.96577 107. RY ( 8) C 11 0.00001 1.99791 108. RY ( 9) C 11 0.00000 2.03419 109. RY (10) C 11 0.00000 3.86557 110. RY ( 1) H 12 0.00073 0.71490 111. RY ( 1) H 13 0.00130 0.68626 112. RY ( 1) H 14 0.00073 0.71490 113. RY ( 1) H 15 0.00235 0.69395 114. RY ( 1) H 16 0.00148 0.69443 115. RY ( 1) H 17 0.00179 0.68781 116. RY ( 1) H 18 0.00079 0.66327 117. RY ( 1) H 19 0.00109 0.67667 118. RY ( 1) H 20 0.00085 0.71038 ------------------------------- Total Lewis 49.73800 ( 99.4760%) Valence non-Lewis 0.21019 ( 0.4204%) Rydberg non-Lewis 0.05181 ( 0.1036%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 16 S 2 17 S 3 4 S 3 11 S 3 15 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 S 11 12 S 11 13 S 11 14 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3032195 words of 99945670 available 11 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 11 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.26200, f(w)=0.84156 converged after 22 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.26200 0.00782 0.84156 0.89423 0.89423 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 3. C 0 1 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 4. C 0 0 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 5. C 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 11. C 0 0 1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 15. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 1 1 1 2. C 0 0 0 3. C 0 0 0 4. C 0 0 0 5. C 0 0 0 6. H 0 0 0 7. H 0 0 0 8. H 0 0 0 9. H 0 0 0 10. H 0 0 0 11. C 0 0 0 12. H 0 0 0 13. H 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. H 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 88.35 2 0.50 C 3- C 11, ( C 3- H 15), ( C 11- H 13), H 13 3 0.47 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 19 4 0.47 C 4- C 5, ( C 4- H 10), ( C 5- H 8), H 8 5 0.46 C 1- C 2, ( C 1- H 20), ( C 2- H 16), H 20 6 0.46 C 4- C 5, ( C 4- H 9), ( C 5- H 7), H 7 7 0.43 C 2- C 3, ( C 2- H 17), ( C 3- H 15), H 17 8 0.43 C 3- C 4, ( C 3- H 15), ( C 4- H 10), H 10 9 0.42 C 2- C 3, ( C 2- H 16), ( C 3- C 11), C 11 10 0.42 C 3- C 4, ( C 3- C 11), ( C 4- H 9), C 11 11 0.40 C 1- C 2, ( C 1- H 18), ( C 2- C 3), C 3 12 0.40 ( C 3- C 4), C 4- C 5, ( C 5- H 6), C 3 13 0.40 ( C 2- C 3), C 3- C 11, ( C 11- H 12), C 2 14 0.40 ( C 3- C 4), C 3- C 11, ( C 11- H 14), C 4 15 0.39 C 3- C 11, ( C 3- H 15), ( C 11- H 13), H 15 16 0.39 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 17 17 0.39 C 4- C 5, ( C 4- H 10), ( C 5- H 8), H 10 18 0.38 C 2- C 3, ( C 2- H 17), ( C 3- H 15), H 15 19 0.38 C 3- C 4, ( C 3- H 15), ( C 4- H 10), H 15 20 0.37 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 21 0.37 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 22 0.36 C 1- C 2, ( C 1- H 20), ( C 2- H 16), H 16 23 0.36 C 4- C 5, ( C 4- H 9), ( C 5- H 7), H 9 24 0.35 C 2- C 3, ( C 2- H 16), ( C 3- C 11), H 16 25 0.35 C 3- C 4, ( C 3- C 11), ( C 4- H 9), H 9 26 0.34 ( C 2- C 3), C 3- C 11, ( C 11- H 12), H 12 27 0.34 ( C 3- C 4), C 3- C 11, ( C 11- H 14), H 14 28 0.34 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 29 0.34 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 30 0.28 C 1- C 2, ( C 1- H 18), ( C 2- C 3), H 18 31 0.28 ( C 3- C 4), C 4- C 5, ( C 5- H 6), H 6 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0037 1.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0164 0.0073 1.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9873 --- 0.9727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0291 --- 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0017 0.0079 1.0017 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9727 --- 0.9727 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0290 --- 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0017 0.0073 1.0164 0.0000 0.0000 0.0000 0.9841 c 0.0000 0.0000 0.9727 --- 0.9873 0.0000 0.0000 0.0000 0.7559 i 0.0000 0.0000 0.0290 --- 0.0291 0.0000 0.0000 0.0000 0.2282 5. C t 0.0000 0.0000 0.0000 1.0164 0.0037 0.9933 0.9918 0.9914 0.0000 c 0.0000 0.0000 0.0000 0.9873 --- 0.7613 0.7669 0.7667 0.0000 i 0.0000 0.0000 0.0000 0.0291 --- 0.2320 0.2249 0.2248 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9933 0.0028 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7613 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2320 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9918 0.0000 0.0046 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7669 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2249 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9914 0.0000 0.0000 0.0047 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7667 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2248 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9841 0.0000 0.0000 0.0000 0.0000 0.0071 c 0.0000 0.0000 0.0000 0.7559 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2282 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7575 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2258 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 1.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.9841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9933 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7613 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2320 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9841 0.9833 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7559 0.7575 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2282 0.2258 0.0000 3. C t 0.0000 1.0083 0.0000 0.0000 0.0000 0.9748 0.0000 0.0000 0.0000 c 0.0000 0.9795 0.0000 0.0000 0.0000 0.7451 0.0000 0.0000 0.0000 i 0.0000 0.0287 0.0000 0.0000 0.0000 0.2297 0.0000 0.0000 0.0000 4. C t 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0085 0.9926 0.9911 0.9926 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.7629 0.7669 0.7629 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.2297 0.2242 0.2297 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9926 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7629 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2297 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9911 0.0000 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7669 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2242 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9926 0.0000 0.0000 0.0034 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7629 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2297 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0115 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.9914 0.9918 c 0.7667 0.7669 i 0.2248 0.2249 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0047 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0046 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9929 3.2822 0.7107 2. C 3.9855 3.4734 0.5121 3. C 3.9866 3.6700 0.3165 4. C 3.9855 3.4734 0.5121 5. C 3.9929 3.2822 0.7107 6. H 0.9933 0.7613 0.2320 7. H 0.9918 0.7669 0.2249 8. H 0.9914 0.7667 0.2248 9. H 0.9841 0.7559 0.2282 10. H 0.9833 0.7575 0.2258 11. C 3.9846 3.2722 0.7124 12. H 0.9926 0.7629 0.2297 13. H 0.9911 0.7669 0.2242 14. H 0.9926 0.7629 0.2297 15. H 0.9748 0.7451 0.2297 16. H 0.9841 0.7559 0.2282 17. H 0.9833 0.7575 0.2258 18. H 0.9933 0.7613 0.2320 19. H 0.9914 0.7667 0.2248 20. H 0.9918 0.7669 0.2249 $NRTSTR STR ! Wgt = 88.35% BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 16 S 2 17 S 3 4 S 3 11 S 3 15 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 S 11 12 S 11 13 S 11 14 END END $END Maximum scratch memory used by NBO was 3180900 words Maximum scratch memory used by G09NBO was 79134 words Read Unf file /scratch/webmo-13362/113992/Gau-8838.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H14 3-methylpentane NAtoms= 20 NBasis= 118 NBsUse= 118 ICharg= 0 Multip= 1 NE= 50 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 N= 20 0 0 0 0 Recovered energy= -237.083213479 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-9\SP\RB3LYP\6-31G(d)\C6H14\BESSELMAN\25-Apr-2017\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 6H14 3-methylpentane\\0,1\C\C,1,1.533284187\C,2,1.543082789,1,115.1703 456\C,3,1.543082789,2,110.0717044,1,171.1475295,0\C,4,1.533284187,3,11 5.1703456,2,-171.1475295,0\H,5,1.096120963,4,110.825466,3,175.9131687, 0\H,5,1.095390885,4,112.1930512,3,-64.16787385,0\H,5,1.097357444,4,111 .1200665,3,56.39015703,0\H,4,1.0990164,3,108.3960243,2,-49.31903419,0\ H,4,1.100402594,3,108.9377326,2,65.52609237,0\C,3,1.536761106,2,111.88 30317,1,-63.79588138,0\H,11,1.095042509,3,111.7440138,2,177.9926678,0\ H,11,1.098572199,3,110.6655494,2,-62.02401314,0\H,11,1.095042509,3,111 .7440138,2,57.95930589,0\H,3,1.102718049,2,107.4336363,1,54.46329312,0 \H,2,1.0990164,1,108.583737,3,121.7271686,0\H,2,1.100402594,1,109.4081 056,3,-123.076457,0\H,1,1.096120963,2,110.825466,3,-175.9131687,0\H,1, 1.097357444,2,111.1200665,3,-56.39015703,0\H,1,1.095390885,2,112.19305 12,3,64.16787385,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-237.083213 5\RMSD=4.693e-09\Dipole=-0.0115467,0.0183707,0.0048353\Quadrupole=-0.0 570576,0.2575083,-0.2004507,0.0546873,-0.1424817,-0.0881326\PG=CS [SG( C2H2),X(C4H12)]\\@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 15.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:24:29 2017.