Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114320/Gau-25826.inp" -scrdir="/scratch/webmo-13362/114320/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25827. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-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 gauche hexane ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 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 1.5324 B2 1.5354 B3 1.53783 B4 1.5354 B5 1.5324 B6 1.0961 B7 1.09711 B8 1.09713 B9 1.09977 B10 1.09789 B11 1.10054 B12 1.09958 B13 1.09958 B14 1.10054 B15 1.09789 B16 1.09977 B17 1.0961 B18 1.09711 B19 1.09713 A1 112.89258 A2 114.87384 A3 114.87384 A4 112.89258 A5 111.48958 A6 111.16164 A7 111.17233 A8 109.0578 A9 109.96996 A10 109.23144 A11 108.69503 A12 108.52498 A13 109.216 A14 109.13473 A15 109.45758 A16 111.48958 A17 111.16164 A18 111.17233 D1 -176.98556 D2 -67.03511 D3 -176.98556 D4 179.70209 D5 -60.17271 D6 59.50495 D7 -55.08605 D8 60.87238 D9 56.0554 D10 171.18913 D11 -55.11752 D12 59.91568 D13 122.60992 D14 -121.67413 D15 179.70209 D16 -60.17271 D17 59.50495 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 1.532397 3 6 0 1.414463 0.000000 2.129674 4 6 0 1.468381 -0.073369 3.664804 5 6 0 0.921744 1.164590 4.390126 6 6 0 1.064398 1.074539 5.913209 7 1 0 0.672312 1.971160 6.406935 8 1 0 0.519082 0.209945 6.311643 9 1 0 2.115761 0.964681 6.206921 10 1 0 1.450088 2.057286 4.024838 11 1 0 -0.136134 1.311522 4.135816 12 1 0 0.918964 -0.964343 4.004657 13 1 0 2.512422 -0.226736 3.973872 14 1 0 1.968249 -0.855274 1.716280 15 1 0 1.950802 0.899230 1.790675 16 1 0 -0.558983 0.873724 1.892276 17 1 0 -0.544494 -0.882501 1.898739 18 1 0 -1.019886 -0.005303 -0.401535 19 1 0 0.508889 0.887589 -0.396056 20 1 0 0.519173 -0.881555 -0.396256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532397 0.000000 3 C 2.556603 1.535398 0.000000 4 C 3.948711 2.590113 1.537828 0.000000 5 C 4.634554 3.220637 2.590113 1.535398 0.000000 6 C 6.103574 4.634554 3.948711 2.556603 1.532397 7 H 6.736935 5.300811 4.767727 3.511852 2.186387 8 H 6.336431 4.811935 4.281898 2.826162 2.183051 9 H 6.628191 5.220941 4.248102 2.821171 2.183204 10 H 4.747052 3.542237 2.797382 2.160938 1.099767 11 H 4.340921 2.918289 2.854654 2.171231 1.097893 12 H 4.220395 2.808296 2.165881 1.100542 2.163550 13 H 4.706946 3.510623 2.158238 1.099576 2.153906 14 H 2.747929 2.153906 1.099576 2.158238 3.510623 15 H 2.796562 2.163550 1.100542 2.165881 2.808296 16 H 2.157908 1.097893 2.171231 2.854654 2.918289 17 H 2.163444 1.099767 2.160938 2.797382 3.542237 18 H 1.096096 2.186387 3.511852 4.767727 5.300811 19 H 1.097106 2.183051 2.826162 4.281898 4.811935 20 H 1.097132 2.183204 2.821171 4.248102 5.220941 6 7 8 9 10 6 C 0.000000 7 H 1.096096 0.000000 8 H 1.097106 1.770435 0.000000 9 H 1.097132 1.771030 1.769174 0.000000 10 H 2.163444 2.507337 3.083653 2.529504 0.000000 11 H 2.157908 2.499338 2.525273 3.079091 1.756297 12 H 2.796562 3.801178 2.619358 3.162818 3.068019 13 H 2.747929 3.759860 3.103106 2.561898 2.519506 14 H 4.706946 5.627649 4.934789 4.847665 3.752458 15 H 4.220395 4.908506 4.792086 4.419810 2.565794 16 H 4.340921 4.806516 4.597133 5.077271 3.159906 17 H 4.747052 5.472461 4.668870 5.389755 4.140169 18 H 6.736935 7.288704 6.890683 7.378675 5.472461 19 H 6.336431 6.890683 6.741849 6.796122 4.668870 20 H 6.628191 7.378675 6.796122 7.039859 5.389755 11 12 13 14 15 11 H 0.000000 12 H 2.511970 0.000000 13 H 3.067134 1.756167 0.000000 14 H 3.870089 2.519835 2.405807 0.000000 15 H 3.166224 3.072346 2.519835 1.756167 0.000000 16 H 2.324637 3.166224 3.870089 3.067134 2.511970 17 H 3.159906 2.565794 3.752458 2.519506 3.068019 18 H 4.806516 4.908506 5.627649 3.759860 3.801178 19 H 4.597133 4.792086 4.934789 3.103106 2.619358 20 H 5.077271 4.419810 4.847665 2.561898 3.162818 16 17 18 19 20 16 H 0.000000 17 H 1.756297 0.000000 18 H 2.499338 2.507337 0.000000 19 H 2.525273 3.083653 1.770435 0.000000 20 H 3.079091 2.529504 1.771030 1.769174 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162379 3.047464 -0.319313 2 6 0 0.453076 1.545266 -0.403791 3 6 0 -0.162379 0.751573 0.757550 4 6 0 0.162379 -0.751573 0.757550 5 6 0 -0.453076 -1.545266 -0.403791 6 6 0 -0.162379 -3.047464 -0.319313 7 1 0 -0.616105 -3.591896 -1.155467 8 1 0 0.916790 -3.243860 -0.340885 9 1 0 -0.556525 -3.475656 0.610740 10 1 0 -1.540700 -1.382568 -0.413355 11 1 0 -0.079085 -1.159625 -1.361278 12 1 0 1.254596 -0.886463 0.749805 13 1 0 -0.188717 -1.188008 1.703765 14 1 0 0.188717 1.188008 1.703765 15 1 0 -1.254596 0.886463 0.749805 16 1 0 0.079085 1.159625 -1.361278 17 1 0 1.540700 1.382568 -0.413355 18 1 0 0.616105 3.591896 -1.155467 19 1 0 -0.916790 3.243860 -0.340885 20 1 0 0.556525 3.475656 0.610740 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1960897 1.2838990 1.2212911 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 59 symmetry adapted cartesian basis functions of A symmetry. There are 59 symmetry adapted cartesian basis functions of B symmetry. There are 59 symmetry adapted basis functions of A symmetry. There are 59 symmetry adapted basis functions of B symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 246.3087973055 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 118 RedAO= T EigKep= 2.69D-03 NBF= 59 59 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 59 59 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=37055830. 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) = -237.084095285 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17549 -10.17549 -10.17400 -10.17380 -10.16992 Alpha occ. eigenvalues -- -10.16992 -0.79891 -0.75958 -0.70325 -0.63219 Alpha occ. eigenvalues -- -0.59198 -0.55818 -0.46179 -0.45036 -0.42958 Alpha occ. eigenvalues -- -0.40670 -0.40457 -0.38563 -0.35956 -0.35241 Alpha occ. eigenvalues -- -0.34225 -0.32733 -0.31671 -0.30960 -0.30578 Alpha virt. eigenvalues -- 0.09331 0.10605 0.12280 0.12727 0.13830 Alpha virt. eigenvalues -- 0.16360 0.16574 0.17926 0.18184 0.18280 Alpha virt. eigenvalues -- 0.19623 0.19974 0.20253 0.21603 0.24499 Alpha virt. eigenvalues -- 0.25509 0.26711 0.27508 0.27744 0.49545 Alpha virt. eigenvalues -- 0.50220 0.52206 0.54782 0.55456 0.56156 Alpha virt. eigenvalues -- 0.58659 0.61220 0.63283 0.63816 0.68866 Alpha virt. eigenvalues -- 0.70821 0.71184 0.76295 0.78874 0.81508 Alpha virt. eigenvalues -- 0.85824 0.86813 0.87742 0.88664 0.90293 Alpha virt. eigenvalues -- 0.91256 0.91897 0.92297 0.93747 0.94796 Alpha virt. eigenvalues -- 0.95829 0.97021 0.98705 1.00009 1.01849 Alpha virt. eigenvalues -- 1.05267 1.11869 1.23247 1.42043 1.42412 Alpha virt. eigenvalues -- 1.44381 1.45363 1.55823 1.58378 1.66601 Alpha virt. eigenvalues -- 1.74486 1.77041 1.82502 1.86962 1.91568 Alpha virt. eigenvalues -- 1.92196 1.94325 1.97667 1.98766 1.99929 Alpha virt. eigenvalues -- 2.04097 2.07889 2.17154 2.19002 2.24416 Alpha virt. eigenvalues -- 2.27453 2.33089 2.33371 2.36709 2.37582 Alpha virt. eigenvalues -- 2.42471 2.45606 2.54623 2.61503 2.67869 Alpha virt. eigenvalues -- 2.72657 2.81697 4.11259 4.18871 4.29174 Alpha virt. eigenvalues -- 4.37204 4.47209 4.54973 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17549 -10.17549 -10.17400 -10.17380 -10.16992 1 1 C 1S 0.01321 0.01323 -0.00203 -0.00144 0.70199 2 2S 0.00046 0.00047 -0.00033 -0.00001 0.03536 3 2PX -0.00003 -0.00004 0.00004 0.00000 -0.00003 4 2PY 0.00005 0.00006 0.00008 0.00006 0.00001 5 2PZ 0.00003 0.00003 -0.00006 -0.00003 0.00004 6 3S 0.00346 0.00323 0.00089 -0.00099 -0.01246 7 3PX 0.00027 0.00038 -0.00019 -0.00003 0.00000 8 3PY -0.00160 -0.00149 -0.00038 0.00067 0.00088 9 3PZ -0.00015 -0.00002 0.00025 0.00000 -0.00021 10 4XX -0.00021 -0.00021 -0.00007 0.00002 -0.00641 11 4YY -0.00041 -0.00041 0.00000 -0.00003 -0.00652 12 4ZZ -0.00021 -0.00020 -0.00005 0.00006 -0.00640 13 4XY 0.00007 0.00005 -0.00001 0.00000 0.00002 14 4XZ 0.00001 0.00002 -0.00003 -0.00004 -0.00001 15 4YZ -0.00002 -0.00004 -0.00001 0.00000 -0.00001 16 2 C 1S 0.70065 0.70043 -0.04795 -0.04471 -0.01345 17 2S 0.03533 0.03533 -0.00277 -0.00239 -0.00087 18 2PX -0.00004 0.00004 0.00001 0.00007 0.00003 19 2PY 0.00004 0.00005 0.00010 -0.00013 -0.00016 20 2PZ -0.00003 0.00001 -0.00009 -0.00005 -0.00001 21 3S -0.01389 -0.01387 0.00480 0.00459 0.00364 22 3PX 0.00059 0.00026 -0.00042 -0.00104 -0.00034 23 3PY -0.00055 -0.00020 -0.00174 -0.00016 0.00164 24 3PZ -0.00029 -0.00079 0.00129 0.00143 0.00004 25 4XX -0.00621 -0.00626 0.00026 0.00032 0.00003 26 4YY -0.00631 -0.00637 0.00024 0.00034 -0.00013 27 4ZZ -0.00629 -0.00628 0.00016 0.00022 0.00001 28 4XY 0.00000 0.00000 -0.00003 -0.00004 0.00004 29 4XZ 0.00005 0.00006 0.00008 0.00010 0.00003 30 4YZ 0.00003 0.00005 0.00005 0.00008 -0.00001 31 3 C 1S 0.04460 0.04773 0.70050 0.70087 0.00061 32 2S 0.00219 0.00207 0.03528 0.03564 0.00010 33 2PX -0.00005 -0.00005 -0.00004 0.00002 0.00001 34 2PY -0.00007 0.00009 0.00004 -0.00009 -0.00012 35 2PZ 0.00003 0.00014 -0.00005 -0.00001 -0.00001 36 3S 0.00191 0.00302 -0.01126 -0.01805 -0.00125 37 3PX 0.00056 0.00081 -0.00033 -0.00073 -0.00027 38 3PY 0.00115 0.00084 -0.00138 0.00211 0.00128 39 3PZ -0.00116 -0.00147 0.00097 0.00080 0.00034 40 4XX -0.00046 -0.00061 -0.00629 -0.00613 0.00001 41 4YY -0.00048 -0.00065 -0.00656 -0.00608 -0.00006 42 4ZZ -0.00058 -0.00068 -0.00634 -0.00615 0.00003 43 4XY -0.00004 -0.00004 0.00008 -0.00004 0.00002 44 4XZ 0.00007 0.00011 0.00005 0.00004 -0.00001 45 4YZ 0.00007 0.00007 0.00005 0.00001 -0.00002 46 4 C 1S -0.04460 0.04773 0.70050 -0.70087 -0.00061 47 2S -0.00219 0.00207 0.03528 -0.03564 -0.00010 48 2PX -0.00005 0.00005 0.00004 0.00002 0.00001 49 2PY -0.00007 -0.00009 -0.00004 -0.00009 -0.00012 50 2PZ -0.00003 0.00014 -0.00005 0.00001 0.00001 51 3S -0.00191 0.00302 -0.01126 0.01805 0.00125 52 3PX 0.00056 -0.00081 0.00033 -0.00073 -0.00027 53 3PY 0.00115 -0.00084 0.00138 0.00211 0.00128 54 3PZ 0.00116 -0.00147 0.00097 -0.00080 -0.00034 55 4XX 0.00046 -0.00061 -0.00629 0.00613 -0.00001 56 4YY 0.00048 -0.00065 -0.00656 0.00608 0.00006 57 4ZZ 0.00058 -0.00068 -0.00634 0.00615 -0.00003 58 4XY 0.00004 -0.00004 0.00008 0.00004 -0.00002 59 4XZ 0.00007 -0.00011 -0.00005 0.00004 -0.00001 60 4YZ 0.00007 -0.00007 -0.00005 0.00001 -0.00002 61 5 C 1S -0.70065 0.70043 -0.04795 0.04471 0.01345 62 2S -0.03533 0.03533 -0.00277 0.00239 0.00087 63 2PX -0.00004 -0.00004 -0.00001 0.00007 0.00003 64 2PY 0.00004 -0.00005 -0.00010 -0.00013 -0.00016 65 2PZ 0.00003 0.00001 -0.00009 0.00005 0.00001 66 3S 0.01389 -0.01387 0.00480 -0.00459 -0.00364 67 3PX 0.00059 -0.00026 0.00042 -0.00104 -0.00034 68 3PY -0.00055 0.00020 0.00174 -0.00016 0.00164 69 3PZ 0.00029 -0.00079 0.00129 -0.00143 -0.00004 70 4XX 0.00621 -0.00626 0.00026 -0.00032 -0.00003 71 4YY 0.00631 -0.00637 0.00024 -0.00034 0.00013 72 4ZZ 0.00629 -0.00628 0.00016 -0.00022 -0.00001 73 4XY 0.00000 0.00000 -0.00003 0.00004 -0.00004 74 4XZ 0.00005 -0.00006 -0.00008 0.00010 0.00003 75 4YZ 0.00003 -0.00005 -0.00005 0.00008 -0.00001 76 6 C 1S -0.01321 0.01323 -0.00203 0.00144 -0.70199 77 2S -0.00046 0.00047 -0.00033 0.00001 -0.03536 78 2PX -0.00003 0.00004 -0.00004 0.00000 -0.00003 79 2PY 0.00005 -0.00006 -0.00008 0.00006 0.00001 80 2PZ -0.00003 0.00003 -0.00006 0.00003 -0.00004 81 3S -0.00346 0.00323 0.00089 0.00099 0.01246 82 3PX 0.00027 -0.00038 0.00019 -0.00003 0.00000 83 3PY -0.00160 0.00149 0.00038 0.00067 0.00088 84 3PZ 0.00015 -0.00002 0.00025 0.00000 0.00021 85 4XX 0.00021 -0.00021 -0.00007 -0.00002 0.00641 86 4YY 0.00041 -0.00041 0.00000 0.00003 0.00652 87 4ZZ 0.00021 -0.00020 -0.00005 -0.00006 0.00640 88 4XY -0.00007 0.00005 -0.00001 0.00000 -0.00002 89 4XZ 0.00001 -0.00002 0.00003 -0.00004 -0.00001 90 4YZ -0.00002 0.00004 0.00001 0.00000 -0.00001 91 7 H 1S 0.00012 -0.00011 -0.00003 0.00000 0.00005 92 2S 0.00010 -0.00009 0.00031 -0.00009 -0.00178 93 8 H 1S 0.00013 -0.00012 -0.00005 -0.00007 0.00000 94 2S 0.00001 0.00009 -0.00026 0.00014 -0.00200 95 9 H 1S 0.00013 -0.00013 -0.00004 -0.00006 -0.00001 96 2S -0.00005 -0.00003 -0.00020 0.00021 -0.00201 97 10 H 1S 0.00001 0.00009 -0.00021 0.00008 0.00011 98 2S -0.00201 0.00207 -0.00043 -0.00018 0.00002 99 11 H 1S -0.00001 0.00002 -0.00015 0.00011 0.00011 100 2S -0.00244 0.00185 -0.00040 -0.00009 0.00010 101 12 H 1S 0.00012 -0.00012 -0.00004 -0.00021 -0.00002 102 2S -0.00033 0.00006 0.00206 -0.00208 0.00019 103 13 H 1S 0.00007 -0.00015 -0.00003 -0.00014 0.00002 104 2S 0.00002 0.00038 0.00182 -0.00208 0.00028 105 14 H 1S -0.00007 -0.00015 -0.00003 0.00014 -0.00002 106 2S -0.00002 0.00038 0.00182 0.00208 -0.00028 107 15 H 1S -0.00012 -0.00012 -0.00004 0.00021 0.00002 108 2S 0.00033 0.00006 0.00206 0.00208 -0.00019 109 16 H 1S 0.00001 0.00002 -0.00015 -0.00011 -0.00011 110 2S 0.00244 0.00185 -0.00040 0.00009 -0.00010 111 17 H 1S -0.00001 0.00009 -0.00021 -0.00008 -0.00011 112 2S 0.00201 0.00207 -0.00043 0.00018 -0.00002 113 18 H 1S -0.00012 -0.00011 -0.00003 0.00000 -0.00005 114 2S -0.00010 -0.00009 0.00031 0.00009 0.00178 115 19 H 1S -0.00013 -0.00012 -0.00005 0.00007 0.00000 116 2S -0.00001 0.00009 -0.00026 -0.00014 0.00200 117 20 H 1S -0.00013 -0.00013 -0.00004 0.00006 0.00001 118 2S 0.00005 -0.00003 -0.00020 -0.00021 0.00201 6 7 8 9 10 O O O O O Eigenvalues -- -10.16992 -0.79891 -0.75958 -0.70325 -0.63219 1 1 C 1S 0.70198 -0.05315 -0.09461 -0.10903 -0.09886 2 2S 0.03529 0.09990 0.17963 0.20938 0.19307 3 2PX -0.00002 0.00371 0.00616 0.00485 -0.00628 4 2PY 0.00000 -0.03331 -0.04052 -0.00657 0.06574 5 2PZ 0.00002 0.00228 0.00066 -0.00671 -0.00760 6 3S -0.01203 0.07919 0.14858 0.19139 0.19779 7 3PX -0.00005 0.00070 0.00052 0.00044 -0.00213 8 3PY 0.00065 -0.00571 -0.00524 0.00318 0.02321 9 3PZ -0.00008 0.00032 -0.00011 -0.00100 -0.00270 10 4XX -0.00643 -0.00104 -0.00105 0.00023 0.00258 11 4YY -0.00651 0.00375 0.00361 -0.00101 -0.00778 12 4ZZ -0.00642 -0.00112 -0.00111 0.00032 0.00298 13 4XY 0.00002 -0.00086 -0.00088 0.00009 0.00202 14 4XZ 0.00000 0.00000 -0.00004 -0.00017 -0.00019 15 4YZ -0.00001 -0.00004 -0.00003 0.00024 -0.00008 16 2 C 1S -0.01349 -0.09117 -0.10617 -0.03991 0.05604 17 2S -0.00080 0.17215 0.20206 0.07788 -0.11063 18 2PX 0.00004 -0.01655 -0.01121 0.00790 0.00653 19 2PY -0.00011 -0.01066 0.03096 0.08631 0.09147 20 2PZ -0.00003 0.02764 0.01254 -0.03681 -0.03776 21 3S 0.00287 0.13279 0.16694 0.06495 -0.10825 22 3PX -0.00018 -0.00226 0.00011 0.00375 0.00025 23 3PY 0.00158 -0.00457 0.00667 0.02195 0.02403 24 3PZ 0.00000 0.00434 -0.00126 -0.01212 -0.00695 25 4XX 0.00003 -0.00119 -0.00147 -0.00100 -0.00194 26 4YY -0.00015 0.00073 0.00122 0.00462 0.01044 27 4ZZ 0.00003 0.00077 -0.00142 -0.00493 -0.00469 28 4XY 0.00004 0.00105 -0.00111 -0.00384 -0.00346 29 4XZ 0.00002 -0.00160 -0.00006 0.00295 0.00205 30 4YZ 0.00000 -0.00230 0.00048 0.00500 0.00253 31 3 C 1S 0.00102 -0.10951 -0.04860 0.08739 0.08065 32 2S -0.00018 0.20667 0.09238 -0.16932 -0.15784 33 2PX 0.00002 0.01591 0.01366 0.00091 -0.00292 34 2PY -0.00009 -0.01819 0.05567 0.06205 -0.07876 35 2PZ 0.00003 -0.02297 -0.02730 -0.02724 0.01586 36 3S 0.00087 0.15941 0.07602 -0.14766 -0.16281 37 3PX -0.00021 0.00172 0.00200 0.00418 0.00055 38 3PY 0.00026 -0.00202 0.01446 0.01481 -0.01967 39 3PZ -0.00012 -0.00142 -0.00650 -0.01189 0.00107 40 4XX -0.00010 -0.00176 0.00011 0.00063 -0.00187 41 4YY -0.00005 0.00302 -0.00377 -0.00126 0.00997 42 4ZZ -0.00008 -0.00082 0.00297 0.00368 -0.00318 43 4XY 0.00001 -0.00007 0.00276 0.00278 -0.00282 44 4XZ -0.00002 -0.00087 -0.00204 -0.00241 0.00081 45 4YZ 0.00000 -0.00118 -0.00354 -0.00334 0.00068 46 4 C 1S 0.00102 -0.10951 0.04860 0.08739 -0.08065 47 2S -0.00018 0.20667 -0.09238 -0.16932 0.15784 48 2PX -0.00002 -0.01591 0.01366 -0.00091 -0.00292 49 2PY 0.00009 0.01819 0.05567 -0.06205 -0.07876 50 2PZ 0.00003 -0.02297 0.02730 -0.02724 -0.01586 51 3S 0.00087 0.15941 -0.07602 -0.14766 0.16281 52 3PX 0.00021 -0.00172 0.00200 -0.00418 0.00055 53 3PY -0.00026 0.00202 0.01446 -0.01481 -0.01967 54 3PZ -0.00012 -0.00142 0.00650 -0.01189 -0.00107 55 4XX -0.00010 -0.00176 -0.00011 0.00063 0.00187 56 4YY -0.00005 0.00302 0.00377 -0.00126 -0.00997 57 4ZZ -0.00008 -0.00082 -0.00297 0.00368 0.00318 58 4XY 0.00001 -0.00007 -0.00276 0.00278 0.00282 59 4XZ 0.00002 0.00087 -0.00204 0.00241 0.00081 60 4YZ 0.00000 0.00118 -0.00354 0.00334 0.00068 61 5 C 1S -0.01349 -0.09117 0.10617 -0.03991 -0.05604 62 2S -0.00080 0.17215 -0.20206 0.07788 0.11063 63 2PX -0.00004 0.01655 -0.01121 -0.00790 0.00653 64 2PY 0.00011 0.01066 0.03096 -0.08631 0.09147 65 2PZ -0.00003 0.02764 -0.01254 -0.03681 0.03776 66 3S 0.00287 0.13279 -0.16694 0.06495 0.10825 67 3PX 0.00018 0.00226 0.00011 -0.00375 0.00025 68 3PY -0.00158 0.00457 0.00667 -0.02195 0.02403 69 3PZ 0.00000 0.00434 0.00126 -0.01212 0.00695 70 4XX 0.00003 -0.00119 0.00147 -0.00100 0.00194 71 4YY -0.00015 0.00073 -0.00122 0.00462 -0.01044 72 4ZZ 0.00003 0.00077 0.00142 -0.00493 0.00469 73 4XY 0.00004 0.00105 0.00111 -0.00384 0.00346 74 4XZ -0.00002 0.00160 -0.00006 -0.00295 0.00205 75 4YZ 0.00000 0.00230 0.00048 -0.00500 0.00253 76 6 C 1S 0.70198 -0.05315 0.09461 -0.10903 0.09886 77 2S 0.03529 0.09990 -0.17963 0.20938 -0.19307 78 2PX 0.00002 -0.00371 0.00616 -0.00485 -0.00628 79 2PY 0.00000 0.03331 -0.04052 0.00657 0.06574 80 2PZ 0.00002 0.00228 -0.00066 -0.00671 0.00760 81 3S -0.01203 0.07919 -0.14858 0.19139 -0.19779 82 3PX 0.00005 -0.00070 0.00052 -0.00044 -0.00213 83 3PY -0.00065 0.00571 -0.00524 -0.00318 0.02321 84 3PZ -0.00008 0.00032 0.00011 -0.00100 0.00270 85 4XX -0.00643 -0.00104 0.00105 0.00023 -0.00258 86 4YY -0.00651 0.00375 -0.00361 -0.00101 0.00778 87 4ZZ -0.00642 -0.00112 0.00111 0.00032 -0.00298 88 4XY 0.00002 -0.00086 0.00088 0.00009 -0.00202 89 4XZ 0.00000 0.00000 -0.00004 0.00017 -0.00019 90 4YZ 0.00001 0.00004 -0.00003 -0.00024 -0.00008 91 7 H 1S -0.00005 0.02561 -0.05193 0.07342 -0.08665 92 2S 0.00183 0.00393 -0.01004 0.01911 -0.03033 93 8 H 1S -0.00002 0.02816 -0.05354 0.06923 -0.07881 94 2S 0.00196 0.00548 -0.01140 0.01711 -0.02553 95 9 H 1S -0.00003 0.02811 -0.05367 0.06894 -0.07825 96 2S 0.00196 0.00565 -0.01184 0.01650 -0.02514 97 10 H 1S -0.00010 0.04827 -0.05881 0.02408 0.04260 98 2S 0.00002 0.00881 -0.01027 0.00479 0.01235 99 11 H 1S -0.00010 0.04915 -0.05753 0.02599 0.03967 100 2S 0.00008 0.00948 -0.00792 0.00735 0.00916 101 12 H 1S -0.00008 0.05809 -0.02714 -0.05386 0.05954 102 2S -0.00027 0.01029 -0.00492 -0.01118 0.01658 103 13 H 1S -0.00005 0.05650 -0.03104 -0.05613 0.06457 104 2S -0.00010 0.00837 -0.00773 -0.01186 0.01995 105 14 H 1S -0.00005 0.05650 0.03104 -0.05613 -0.06457 106 2S -0.00010 0.00837 0.00773 -0.01186 -0.01995 107 15 H 1S -0.00008 0.05809 0.02714 -0.05386 -0.05954 108 2S -0.00027 0.01029 0.00492 -0.01118 -0.01658 109 16 H 1S -0.00010 0.04915 0.05753 0.02599 -0.03967 110 2S 0.00008 0.00948 0.00792 0.00735 -0.00916 111 17 H 1S -0.00010 0.04827 0.05881 0.02408 -0.04260 112 2S 0.00002 0.00881 0.01027 0.00479 -0.01235 113 18 H 1S -0.00005 0.02561 0.05193 0.07342 0.08665 114 2S 0.00183 0.00393 0.01004 0.01911 0.03033 115 19 H 1S -0.00002 0.02816 0.05354 0.06923 0.07881 116 2S 0.00196 0.00548 0.01140 0.01711 0.02553 117 20 H 1S -0.00003 0.02811 0.05367 0.06894 0.07825 118 2S 0.00196 0.00565 0.01184 0.01650 0.02514 11 12 13 14 15 O O O O O Eigenvalues -- -0.59198 -0.55818 -0.46179 -0.45036 -0.42958 1 1 C 1S 0.06671 -0.02615 -0.00418 0.00596 0.00611 2 2S -0.13262 0.05343 0.00781 -0.01095 -0.01231 3 2PX 0.02404 -0.04019 0.07916 0.14991 -0.09830 4 2PY -0.09118 0.05950 0.05001 -0.03793 -0.13871 5 2PZ -0.02099 0.03724 0.10177 0.07349 0.15066 6 3S -0.13464 0.05145 0.01823 -0.02485 -0.01454 7 3PX 0.01016 -0.01466 0.03406 0.06352 -0.04621 8 3PY -0.03184 0.02125 0.01774 -0.01227 -0.06355 9 3PZ -0.00816 0.01553 0.04208 0.03340 0.07114 10 4XX -0.00339 0.00267 -0.00223 -0.00667 0.00098 11 4YY 0.00939 -0.00585 -0.00219 0.00240 0.00359 12 4ZZ -0.00386 0.00231 0.00485 0.00350 -0.00642 13 4XY -0.00329 0.00320 -0.00060 -0.00224 -0.00243 14 4XZ -0.00062 0.00107 0.00347 0.00224 0.00600 15 4YZ 0.00166 -0.00170 -0.00024 0.00054 0.00360 16 2 C 1S -0.09255 0.06866 0.01446 -0.01532 -0.01841 17 2S 0.18611 -0.13912 -0.02878 0.03164 0.04168 18 2PX 0.03414 -0.08620 0.13160 0.18286 -0.11599 19 2PY -0.05704 0.01246 -0.00911 0.08062 0.06987 20 2PZ -0.06213 0.09489 0.15288 0.08897 0.12894 21 3S 0.18409 -0.14669 -0.04373 0.04205 0.03761 22 3PX 0.01386 -0.03076 0.05903 0.07972 -0.04772 23 3PY -0.02467 0.01032 -0.01025 0.04336 0.02738 24 3PZ -0.02276 0.03618 0.06599 0.03930 0.04967 25 4XX 0.00337 -0.00337 0.00254 0.00621 -0.00351 26 4YY -0.00927 0.00491 0.00083 -0.00281 -0.00225 27 4ZZ -0.00047 0.00313 -0.00265 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0.20552 17 2S 1.11716 1.54202 -1.11800 18 2PX 0.00679 0.02888 -0.04761 19 2PY -0.04929 -0.01568 0.03404 20 2PZ 0.00816 -0.05984 0.04829 21 3S 1.21558 2.33314 -1.89079 22 3PX 0.04306 -0.03551 0.17813 23 3PY 0.11220 -0.09106 -0.09817 24 3PZ -0.10613 0.16130 -0.14067 25 4XX -0.77450 -1.08740 0.77153 26 4YY -0.90837 -1.21250 0.86302 27 4ZZ -0.71681 -1.16470 0.84300 28 4XY 0.04949 -0.00881 0.02235 29 4XZ -0.03919 0.04868 -0.08255 30 4YZ -0.04791 0.05269 -0.07869 31 3 C 1S -0.22239 0.17622 -0.28339 32 2S 1.13582 -0.88693 1.52330 33 2PX -0.00373 0.02500 -0.04678 34 2PY 0.05696 0.01347 0.04516 35 2PZ 0.00228 -0.07247 0.05281 36 3S 1.39449 -1.32135 2.51244 37 3PX -0.04923 -0.10036 0.09939 38 3PY -0.11377 -0.16722 -0.17177 39 3PZ 0.03336 0.24601 -0.16330 40 4XX -0.81119 0.66164 -1.03869 41 4YY -0.94034 0.62332 -1.23967 42 4ZZ -0.75688 0.73374 -1.11800 43 4XY 0.05722 0.06674 0.01190 44 4XZ -0.03346 -0.08289 0.04962 45 4YZ -0.02609 -0.08327 0.07162 46 4 C 1S 0.22239 0.17622 0.28339 47 2S -1.13582 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2PX 0.00798 -0.01868 -0.00965 79 2PY -0.06934 0.05312 0.03205 80 2PZ -0.00509 -0.01039 -0.00848 81 3S 1.36914 -1.01596 -0.94689 82 3PX 0.00788 0.05949 0.02623 83 3PY 0.09852 -0.13687 -0.21466 84 3PZ 0.03546 0.01076 0.02291 85 4XX -0.73183 0.44272 0.32340 86 4YY -0.88275 0.62418 0.43976 87 4ZZ -0.71907 0.44553 0.33670 88 4XY 0.04068 -0.04019 -0.02873 89 4XZ 0.00535 0.01825 0.02018 90 4YZ 0.01802 -0.01229 -0.00135 91 7 H 1S 0.01991 -0.00968 -0.00534 92 2S -0.19159 0.16670 0.12137 93 8 H 1S 0.02023 0.00072 0.01460 94 2S -0.24795 0.10054 0.08145 95 9 H 1S 0.02019 0.00397 0.01427 96 2S -0.24892 0.12362 0.06297 97 10 H 1S -0.03750 -0.01177 0.00684 98 2S 0.27860 -0.36128 -0.18080 99 11 H 1S -0.03598 0.01448 -0.00402 100 2S 0.30110 -0.33083 -0.25721 101 12 H 1S -0.02622 -0.01117 0.02036 102 2S 0.30893 0.20271 0.29222 103 13 H 1S -0.02692 -0.00306 -0.00931 104 2S 0.25409 0.12373 0.31777 105 14 H 1S 0.02692 -0.00306 0.00931 106 2S -0.25409 0.12373 -0.31777 107 15 H 1S 0.02622 -0.01117 -0.02036 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4YZ 0.00912 91 7 H 1S 0.52718 92 2S 0.33212 93 8 H 1S 0.52690 94 2S 0.33207 95 9 H 1S 0.52697 96 2S 0.33238 97 10 H 1S 0.53111 98 2S 0.34025 99 11 H 1S 0.53217 100 2S 0.33291 101 12 H 1S 0.53097 102 2S 0.34387 103 13 H 1S 0.53178 104 2S 0.34246 105 14 H 1S 0.53178 106 2S 0.34246 107 15 H 1S 0.53097 108 2S 0.34387 109 16 H 1S 0.53217 110 2S 0.33291 111 17 H 1S 0.53111 112 2S 0.34025 113 18 H 1S 0.52718 114 2S 0.33212 115 19 H 1S 0.52690 116 2S 0.33207 117 20 H 1S 0.52697 118 2S 0.33238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064762 0.373055 -0.043042 0.003840 0.000144 -0.000001 2 C 0.373055 4.954594 0.391894 -0.038537 -0.004983 0.000144 3 C -0.043042 0.391894 4.983869 0.374641 -0.038537 0.003840 4 C 0.003840 -0.038537 0.374641 4.983869 0.391894 -0.043042 5 C 0.000144 -0.004983 -0.038537 0.391894 4.954594 0.373055 6 C -0.000001 0.000144 0.003840 -0.043042 0.373055 5.064762 7 H 0.000000 0.000002 -0.000140 0.004170 -0.027804 0.371760 8 H 0.000000 -0.000014 0.000062 -0.004314 -0.034940 0.377489 9 H 0.000000 0.000002 -0.000002 -0.004550 -0.034899 0.377105 10 H -0.000024 -0.000605 -0.003094 -0.042090 0.376299 -0.038520 11 H -0.000096 0.002745 -0.003886 -0.039636 0.377607 -0.038211 12 H 0.000044 -0.007216 -0.038586 0.370517 -0.041777 -0.002878 13 H -0.000149 0.004670 -0.032822 0.369235 -0.042269 -0.003902 14 H -0.003902 -0.042269 0.369235 -0.032822 0.004670 -0.000149 15 H -0.002878 -0.041777 0.370517 -0.038586 -0.007216 0.000044 16 H -0.038211 0.377607 -0.039636 -0.003886 0.002745 -0.000096 17 H -0.038520 0.376299 -0.042090 -0.003094 -0.000605 -0.000024 18 H 0.371760 -0.027804 0.004170 -0.000140 0.000002 0.000000 19 H 0.377489 -0.034940 -0.004314 0.000062 -0.000014 0.000000 20 H 0.377105 -0.034899 -0.004550 -0.000002 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000024 -0.000096 0.000044 2 C 0.000002 -0.000014 0.000002 -0.000605 0.002745 -0.007216 3 C -0.000140 0.000062 -0.000002 -0.003094 -0.003886 -0.038586 4 C 0.004170 -0.004314 -0.004550 -0.042090 -0.039636 0.370517 5 C -0.027804 -0.034940 -0.034899 0.376299 0.377607 -0.041777 6 C 0.371760 0.377489 0.377105 -0.038520 -0.038211 -0.002878 7 H 0.579534 -0.031469 -0.031408 -0.002755 -0.002540 -0.000051 8 H -0.031469 0.579934 -0.032913 0.005275 -0.004540 0.004779 9 H -0.031408 -0.032913 0.580284 -0.004503 0.005201 -0.000385 10 H -0.002755 0.005275 -0.004503 0.614457 -0.040351 0.006090 11 H -0.002540 -0.004540 0.005201 -0.040351 0.605537 -0.005578 12 H -0.000051 0.004779 -0.000385 0.006090 -0.005578 0.620127 13 H -0.000007 -0.000401 0.005420 -0.005132 0.005948 -0.039396 14 H 0.000002 0.000003 -0.000005 0.000019 -0.000048 -0.002542 15 H 0.000000 0.000008 0.000002 0.005875 -0.000154 0.005957 16 H 0.000005 0.000008 0.000000 0.000343 0.002724 -0.000154 17 H 0.000000 0.000000 0.000001 0.000070 0.000343 0.005875 18 H 0.000000 0.000000 0.000000 0.000000 0.000005 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000008 0.000008 20 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000002 13 14 15 16 17 18 1 C -0.000149 -0.003902 -0.002878 -0.038211 -0.038520 0.371760 2 C 0.004670 -0.042269 -0.041777 0.377607 0.376299 -0.027804 3 C -0.032822 0.369235 0.370517 -0.039636 -0.042090 0.004170 4 C 0.369235 -0.032822 -0.038586 -0.003886 -0.003094 -0.000140 5 C -0.042269 0.004670 -0.007216 0.002745 -0.000605 0.000002 6 C -0.003902 -0.000149 0.000044 -0.000096 -0.000024 0.000000 7 H -0.000007 0.000002 0.000000 0.000005 0.000000 0.000000 8 H -0.000401 0.000003 0.000008 0.000008 0.000000 0.000000 9 H 0.005420 -0.000005 0.000002 0.000000 0.000001 0.000000 10 H -0.005132 0.000019 0.005875 0.000343 0.000070 0.000000 11 H 0.005948 -0.000048 -0.000154 0.002724 0.000343 0.000005 12 H -0.039396 -0.002542 0.005957 -0.000154 0.005875 0.000000 13 H 0.620026 -0.004408 -0.002542 -0.000048 0.000019 0.000002 14 H -0.004408 0.620026 -0.039396 0.005948 -0.005132 -0.000007 15 H -0.002542 -0.039396 0.620127 -0.005578 0.006090 -0.000051 16 H -0.000048 0.005948 -0.005578 0.605537 -0.040351 -0.002540 17 H 0.000019 -0.005132 0.006090 -0.040351 0.614457 -0.002755 18 H 0.000002 -0.000007 -0.000051 -0.002540 -0.002755 0.579534 19 H 0.000003 -0.000401 0.004779 -0.004540 0.005275 -0.031469 20 H -0.000005 0.005420 -0.000385 0.005201 -0.004503 -0.031408 19 20 1 C 0.377489 0.377105 2 C -0.034940 -0.034899 3 C -0.004314 -0.004550 4 C 0.000062 -0.000002 5 C -0.000014 0.000002 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000001 11 H 0.000008 0.000000 12 H 0.000008 0.000002 13 H 0.000003 -0.000005 14 H -0.000401 0.005420 15 H 0.004779 -0.000385 16 H -0.004540 0.005201 17 H 0.005275 -0.004503 18 H -0.031469 -0.031408 19 H 0.579934 -0.032913 20 H -0.032913 0.580284 Mulliken charges: 1 1 C -0.441377 2 C -0.247968 3 C -0.247530 4 C -0.247530 5 C -0.247968 6 C -0.441377 7 H 0.140701 8 H 0.141034 9 H 0.140650 10 H 0.128647 11 H 0.134920 12 H 0.125164 13 H 0.125759 14 H 0.125759 15 H 0.125164 16 H 0.134920 17 H 0.128647 18 H 0.140701 19 H 0.141034 20 H 0.140650 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018992 2 C 0.015599 3 C 0.003393 4 C 0.003393 5 C 0.015599 6 C -0.018992 Electronic spatial extent (au): = 1048.5340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0255 Tot= 0.0255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0773 YY= -42.5137 ZZ= -41.2843 XY= 0.1999 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5478 YY= -0.8886 ZZ= 0.3408 XY= 0.1999 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2503 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0405 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0661 XYZ= 0.3925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6397 YYYY= -1211.4840 ZZZZ= -160.4560 XXXY= -46.8471 XXXZ= 0.0000 YYYX= -40.3759 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -212.9733 XXZZ= -46.0867 YYZZ= -219.2841 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.4515 N-N= 2.463087973055D+02 E-N=-1.039538994843D+03 KE= 2.346210934128D+02 Symmetry A KE= 1.184057796695D+02 Symmetry B KE= 1.162153137433D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.175490 15.885050 2 O -10.175488 15.884766 3 O -10.174003 15.883364 4 O -10.173796 15.888245 5 O -10.169917 15.882880 6 O -10.169916 15.882645 7 O -0.798908 1.301926 8 O -0.759577 1.339971 9 O -0.703253 1.363933 10 O -0.632195 1.401980 11 O -0.591978 1.264922 12 O -0.558185 1.199399 13 O -0.461786 0.879841 14 O -0.450362 0.900610 15 O -0.429583 1.026714 16 O -0.406702 1.050717 17 O -0.404572 1.001330 18 O -0.385635 1.053426 19 O -0.359562 1.081188 20 O -0.352410 1.250361 21 O -0.342246 1.073525 22 O -0.327335 1.120217 23 O -0.316708 1.121956 24 O -0.309599 1.366623 25 O -0.305779 1.204957 26 V 0.093309 0.915277 27 V 0.106051 0.935751 28 V 0.122801 0.886281 29 V 0.127270 0.859471 30 V 0.138304 1.059707 31 V 0.163597 0.892240 32 V 0.165739 0.930534 33 V 0.179264 1.135524 34 V 0.181836 1.022041 35 V 0.182803 0.930768 36 V 0.196232 1.136803 37 V 0.199744 0.979990 38 V 0.202532 1.061056 39 V 0.216034 0.972443 40 V 0.244989 1.388386 41 V 0.255089 1.729213 42 V 0.267110 1.475944 43 V 0.275076 1.426183 44 V 0.277444 1.382677 45 V 0.495449 1.779887 46 V 0.502203 1.612831 47 V 0.522062 1.770484 48 V 0.547816 1.698955 49 V 0.554557 1.607778 50 V 0.561564 1.659437 51 V 0.586591 1.745474 52 V 0.612203 2.094401 53 V 0.632825 2.594048 54 V 0.638158 2.192628 55 V 0.688665 2.677410 56 V 0.708213 2.572686 57 V 0.711842 2.418665 58 V 0.762949 2.417175 59 V 0.788739 2.458921 60 V 0.815076 2.422772 61 V 0.858240 2.640809 62 V 0.868126 2.608009 63 V 0.877421 2.634768 64 V 0.886644 2.619473 65 V 0.902929 2.538588 66 V 0.912563 2.336128 67 V 0.918969 2.459479 68 V 0.922969 2.470077 69 V 0.937473 2.501428 70 V 0.947957 2.705435 71 V 0.958287 2.691856 72 V 0.970213 2.577239 73 V 0.987050 2.641128 74 V 1.000087 2.020499 75 V 1.018488 2.606416 76 V 1.052674 2.162497 77 V 1.118685 2.187129 78 V 1.232465 2.271958 79 V 1.420426 2.408209 80 V 1.424120 2.548205 81 V 1.443806 2.555247 82 V 1.453631 2.387270 83 V 1.558232 2.731839 84 V 1.583783 2.751789 85 V 1.666013 2.706408 86 V 1.744858 2.761255 87 V 1.770410 2.942399 88 V 1.825017 3.028235 89 V 1.869623 3.183924 90 V 1.915678 3.204246 91 V 1.921963 3.140464 92 V 1.943246 3.296268 93 V 1.976672 3.316622 94 V 1.987664 3.346079 95 V 1.999286 3.327737 96 V 2.040966 3.275271 97 V 2.078888 3.358308 98 V 2.171542 3.525689 99 V 2.190023 3.546550 100 V 2.244158 3.575928 101 V 2.274529 3.629169 102 V 2.330890 3.679629 103 V 2.333713 3.688418 104 V 2.367092 3.709726 105 V 2.375817 3.737584 106 V 2.424711 3.782590 107 V 2.456062 3.818427 108 V 2.546230 4.152470 109 V 2.615026 4.181353 110 V 2.678688 4.279254 111 V 2.726574 4.251288 112 V 2.816973 4.350500 113 V 4.112591 10.164858 114 V 4.188709 10.240331 115 V 4.291742 10.329910 116 V 4.372035 10.341352 117 V 4.472087 10.402007 118 V 4.549727 10.413373 Total kinetic energy from orbitals= 2.346210934128D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114320/Gau-25827.EIn" output file "/scratch/webmo-13362/114320/Gau-25827.EOu" message file "/scratch/webmo-13362/114320/Gau-25827.EMs" fchk file "/scratch/webmo-13362/114320/Gau-25827.EFC" mat. el file "/scratch/webmo-13362/114320/Gau-25827.EUF" Writing Wrt12E file "/scratch/webmo-13362/114320/Gau-25827.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 gauche hexane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.16990 2 C 1 s Val( 2s) 1.10627 -0.17615 3 C 1 s Ryd( 3s) 0.00029 1.28353 4 C 1 s Ryd( 4s) 0.00003 4.25257 5 C 1 px Val( 2p) 1.23115 -0.06973 6 C 1 px Ryd( 3p) 0.00119 0.66252 7 C 1 py Val( 2p) 1.09008 -0.04461 8 C 1 py Ryd( 3p) 0.00080 0.57758 9 C 1 pz Val( 2p) 1.23766 -0.07096 10 C 1 pz Ryd( 3p) 0.00165 0.69476 11 C 1 dxy Ryd( 3d) 0.00047 1.93258 12 C 1 dxz Ryd( 3d) 0.00065 1.96759 13 C 1 dyz Ryd( 3d) 0.00098 2.03256 14 C 1 dx2y2 Ryd( 3d) 0.00111 2.21656 15 C 1 dz2 Ryd( 3d) 0.00096 2.09317 16 C 2 s Cor( 1s) 2.00000 -10.17546 17 C 2 s Val( 2s) 1.04088 -0.15244 18 C 2 s Ryd( 3s) 0.00078 1.38044 19 C 2 s Ryd( 4s) 0.00004 4.33078 20 C 2 px Val( 2p) 1.20211 -0.06262 21 C 2 px Ryd( 3p) 0.00206 0.75316 22 C 2 py Val( 2p) 1.05403 -0.03792 23 C 2 py Ryd( 3p) 0.00175 0.72687 24 C 2 pz Val( 2p) 1.15099 -0.05167 25 C 2 pz Ryd( 3p) 0.00136 0.67710 26 C 2 dxy Ryd( 3d) 0.00043 1.97461 27 C 2 dxz Ryd( 3d) 0.00052 2.00739 28 C 2 dyz Ryd( 3d) 0.00077 2.08882 29 C 2 dx2y2 Ryd( 3d) 0.00126 2.25080 30 C 2 dz2 Ryd( 3d) 0.00111 2.15710 31 C 3 s Cor( 1s) 2.00000 -10.17388 32 C 3 s Val( 2s) 1.03727 -0.14861 33 C 3 s Ryd( 3s) 0.00078 1.43107 34 C 3 s Ryd( 4s) 0.00004 4.32810 35 C 3 px Val( 2p) 1.20145 -0.06301 36 C 3 px Ryd( 3p) 0.00246 0.79328 37 C 3 py Val( 2p) 1.05714 -0.03474 38 C 3 py Ryd( 3p) 0.00193 0.73887 39 C 3 pz Val( 2p) 1.14803 -0.05333 40 C 3 pz Ryd( 3p) 0.00226 0.74135 41 C 3 dxy Ryd( 3d) 0.00041 1.99177 42 C 3 dxz Ryd( 3d) 0.00047 2.00670 43 C 3 dyz Ryd( 3d) 0.00085 2.11048 44 C 3 dx2y2 Ryd( 3d) 0.00129 2.25524 45 C 3 dz2 Ryd( 3d) 0.00108 2.15419 46 C 4 s Cor( 1s) 2.00000 -10.17388 47 C 4 s Val( 2s) 1.03727 -0.14861 48 C 4 s Ryd( 3s) 0.00078 1.43107 49 C 4 s Ryd( 4s) 0.00004 4.32810 50 C 4 px Val( 2p) 1.20145 -0.06301 51 C 4 px Ryd( 3p) 0.00246 0.79328 52 C 4 py Val( 2p) 1.05714 -0.03474 53 C 4 py Ryd( 3p) 0.00193 0.73887 54 C 4 pz Val( 2p) 1.14803 -0.05333 55 C 4 pz Ryd( 3p) 0.00226 0.74135 56 C 4 dxy Ryd( 3d) 0.00041 1.99177 57 C 4 dxz Ryd( 3d) 0.00047 2.00670 58 C 4 dyz Ryd( 3d) 0.00085 2.11048 59 C 4 dx2y2 Ryd( 3d) 0.00129 2.25524 60 C 4 dz2 Ryd( 3d) 0.00108 2.15419 61 C 5 s Cor( 1s) 2.00000 -10.17546 62 C 5 s Val( 2s) 1.04088 -0.15244 63 C 5 s Ryd( 3s) 0.00078 1.38044 64 C 5 s Ryd( 4s) 0.00004 4.33078 65 C 5 px Val( 2p) 1.20211 -0.06262 66 C 5 px Ryd( 3p) 0.00206 0.75316 67 C 5 py Val( 2p) 1.05403 -0.03792 68 C 5 py Ryd( 3p) 0.00175 0.72687 69 C 5 pz Val( 2p) 1.15099 -0.05167 70 C 5 pz Ryd( 3p) 0.00136 0.67710 71 C 5 dxy Ryd( 3d) 0.00043 1.97461 72 C 5 dxz Ryd( 3d) 0.00052 2.00739 73 C 5 dyz Ryd( 3d) 0.00077 2.08882 74 C 5 dx2y2 Ryd( 3d) 0.00126 2.25080 75 C 5 dz2 Ryd( 3d) 0.00111 2.15710 76 C 6 s Cor( 1s) 2.00000 -10.16990 77 C 6 s Val( 2s) 1.10627 -0.17615 78 C 6 s Ryd( 3s) 0.00029 1.28353 79 C 6 s Ryd( 4s) 0.00003 4.25257 80 C 6 px Val( 2p) 1.23115 -0.06973 81 C 6 px Ryd( 3p) 0.00119 0.66252 82 C 6 py Val( 2p) 1.09008 -0.04461 83 C 6 py Ryd( 3p) 0.00080 0.57758 84 C 6 pz Val( 2p) 1.23766 -0.07096 85 C 6 pz Ryd( 3p) 0.00165 0.69476 86 C 6 dxy Ryd( 3d) 0.00047 1.93258 87 C 6 dxz Ryd( 3d) 0.00065 1.96759 88 C 6 dyz Ryd( 3d) 0.00098 2.03256 89 C 6 dx2y2 Ryd( 3d) 0.00111 2.21656 90 C 6 dz2 Ryd( 3d) 0.00096 2.09317 91 H 7 s Val( 1s) 0.76773 0.10842 92 H 7 s Ryd( 2s) 0.00080 0.66070 93 H 8 s Val( 1s) 0.77458 0.10385 94 H 8 s Ryd( 2s) 0.00107 0.67457 95 H 9 s Val( 1s) 0.77485 0.10372 96 H 9 s Ryd( 2s) 0.00108 0.67590 97 H 10 s Val( 1s) 0.77303 0.10609 98 H 10 s Ryd( 2s) 0.00168 0.68316 99 H 11 s Val( 1s) 0.77171 0.11001 100 H 11 s Ryd( 2s) 0.00142 0.71822 101 H 12 s Val( 1s) 0.77428 0.10420 102 H 12 s Ryd( 2s) 0.00177 0.69338 103 H 13 s Val( 1s) 0.76763 0.10815 104 H 13 s Ryd( 2s) 0.00156 0.68487 105 H 14 s Val( 1s) 0.76763 0.10815 106 H 14 s Ryd( 2s) 0.00156 0.68487 107 H 15 s Val( 1s) 0.77428 0.10420 108 H 15 s Ryd( 2s) 0.00177 0.69338 109 H 16 s Val( 1s) 0.77171 0.11001 110 H 16 s Ryd( 2s) 0.00142 0.71822 111 H 17 s Val( 1s) 0.77303 0.10609 112 H 17 s Ryd( 2s) 0.00168 0.68316 113 H 18 s Val( 1s) 0.76773 0.10842 114 H 18 s Ryd( 2s) 0.00080 0.66070 115 H 19 s Val( 1s) 0.77458 0.10385 116 H 19 s Ryd( 2s) 0.00107 0.67457 117 H 20 s Val( 1s) 0.77485 0.10372 118 H 20 s Ryd( 2s) 0.00108 0.67590 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67328 2.00000 4.66516 0.00812 6.67328 C 2 -0.45810 2.00000 4.44802 0.01008 6.45810 C 3 -0.45545 2.00000 4.44390 0.01155 6.45545 C 4 -0.45545 2.00000 4.44390 0.01155 6.45545 C 5 -0.45810 2.00000 4.44802 0.01008 6.45810 C 6 -0.67328 2.00000 4.66516 0.00812 6.67328 H 7 0.23147 0.00000 0.76773 0.00080 0.76853 H 8 0.22435 0.00000 0.77458 0.00107 0.77565 H 9 0.22407 0.00000 0.77485 0.00108 0.77593 H 10 0.22529 0.00000 0.77303 0.00168 0.77471 H 11 0.22687 0.00000 0.77171 0.00142 0.77313 H 12 0.22395 0.00000 0.77428 0.00177 0.77605 H 13 0.23082 0.00000 0.76763 0.00156 0.76918 H 14 0.23082 0.00000 0.76763 0.00156 0.76918 H 15 0.22395 0.00000 0.77428 0.00177 0.77605 H 16 0.22687 0.00000 0.77171 0.00142 0.77313 H 17 0.22529 0.00000 0.77303 0.00168 0.77471 H 18 0.23147 0.00000 0.76773 0.00080 0.76853 H 19 0.22435 0.00000 0.77458 0.00107 0.77565 H 20 0.22407 0.00000 0.77485 0.00108 0.77593 ==================================================================== * Total * 0.00000 11.99998 37.92177 0.07825 50.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9999% of 12) Valence 37.92177 ( 99.7941% of 38) Natural Minimal Basis 49.92175 ( 99.8435% of 50) Natural Rydberg Basis 0.07825 ( 0.1565% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.56) C 2 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 3 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 4 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 5 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 6 [core]2s( 1.11)2p( 3.56) H 7 1s( 0.77) H 8 1s( 0.77) H 9 1s( 0.77) H 10 1s( 0.77) H 11 1s( 0.77) H 12 1s( 0.77) H 13 1s( 0.77) 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 49.73659 0.26341 6 19 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 37.73661 ( 99.307% of 38) ================== ============================= Total Lewis 49.73659 ( 99.473% of 50) ----------------------------------------------------- Valence non-Lewis 0.21105 ( 0.422% of 50) Rydberg non-Lewis 0.05236 ( 0.105% of 50) ================== ============================= Total non-Lewis 0.26341 ( 0.527% 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 6 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. (1.99028) BD ( 1) C 1- C 2 ( 49.72%) 0.7051* C 1 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 0.5371 -0.0099 -0.0030 0.1611 0.0067 -0.8262 -0.0045 -0.0480 -0.0093 -0.0070 -0.0003 0.0020 -0.0180 -0.0111 ( 50.28%) 0.7091* C 2 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0000 0.5217 -0.0140 -0.0015 -0.1641 0.0050 0.8350 0.0096 0.0524 -0.0100 -0.0077 -0.0007 0.0029 -0.0176 -0.0107 8. (1.99070) BD ( 1) C 1- H 18 ( 61.59%) 0.7848* C 1 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 0.4890 0.0007 0.0009 0.3635 -0.0064 0.4271 0.0070 -0.6673 0.0083 0.0102 -0.0164 -0.0189 -0.0016 0.0113 ( 38.41%) 0.6198* H 18 s(100.00%) 1.0000 0.0004 9. (1.99121) BD ( 1) C 1- H 19 ( 61.35%) 0.7832* C 1 s( 23.61%)p 3.23( 76.31%)d 0.00( 0.09%) 0.0000 0.4858 0.0038 0.0009 -0.8605 0.0039 0.1488 0.0145 -0.0179 -0.0016 -0.0081 0.0009 -0.0001 0.0241 -0.0151 ( 38.65%) 0.6217* H 19 s(100.00%) 1.0000 0.0013 10. (1.99128) BD ( 1) C 1- H 20 ( 61.34%) 0.7832* C 1 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 0.4860 0.0038 0.0009 0.3167 -0.0032 0.3342 0.0134 0.7421 -0.0063 0.0068 0.0159 0.0163 -0.0005 0.0174 ( 38.66%) 0.6218* H 20 s(100.00%) 1.0000 0.0014 11. (1.98609) BD ( 1) C 2- C 3 ( 50.01%) 0.7072* C 2 s( 27.54%)p 2.63( 72.41%)d 0.00( 0.05%) 0.0000 0.5247 -0.0078 -0.0017 -0.3462 -0.0015 -0.4362 -0.0017 0.6434 0.0028 0.0078 -0.0122 -0.0147 -0.0017 0.0081 ( 49.99%) 0.7070* C 3 s( 27.52%)p 2.63( 72.43%)d 0.00( 0.05%) 0.0000 0.5246 -0.0093 -0.0019 0.3435 0.0032 0.4245 0.0078 -0.6527 -0.0035 0.0078 -0.0116 -0.0146 -0.0017 0.0084 12. (1.98150) BD ( 1) C 2- H 16 ( 61.50%) 0.7842* C 2 s( 22.74%)p 3.39( 77.17%)d 0.00( 0.09%) 0.0000 0.4768 0.0089 0.0014 -0.3057 0.0138 -0.3099 0.0036 -0.7629 0.0011 0.0064 0.0158 0.0155 -0.0002 0.0189 ( 38.50%) 0.6205* H 16 s(100.00%) 1.0000 0.0023 13. (1.98170) BD ( 1) C 2- H 17 ( 61.44%) 0.7839* C 2 s( 22.51%)p 3.44( 77.40%)d 0.00( 0.09%) 0.0000 0.4743 0.0097 0.0014 0.8708 -0.0075 -0.1247 0.0006 -0.0023 -0.0128 -0.0073 0.0001 -0.0003 0.0248 -0.0151 ( 38.56%) 0.6209* H 17 s(100.00%) 1.0000 0.0028 14. (1.98464) BD ( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) 0.0000 0.5271 -0.0106 -0.0018 0.1851 -0.0008 -0.8286 -0.0035 -0.0181 0.0179 -0.0082 -0.0002 0.0011 -0.0172 -0.0110 ( 50.00%) 0.7071* C 4 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) 0.0000 0.5271 -0.0106 -0.0018 -0.1851 0.0008 0.8286 0.0035 -0.0181 0.0179 -0.0082 0.0002 -0.0011 -0.0172 -0.0110 15. (1.98151) BD ( 1) C 3- H 14 ( 61.65%) 0.7852* C 3 s( 22.39%)p 3.46( 77.52%)d 0.00( 0.09%) 0.0000 0.4731 0.0076 0.0017 0.2860 -0.0157 0.3479 -0.0043 0.7564 -0.0031 0.0069 0.0146 0.0175 -0.0014 0.0180 ( 38.35%) 0.6193* H 14 s(100.00%) 1.0000 0.0022 16. (1.98172) BD ( 1) C 3- H 15 ( 61.41%) 0.7836* C 3 s( 22.31%)p 3.48( 77.60%)d 0.00( 0.09%) 0.0000 0.4722 0.0090 0.0017 -0.8744 0.0057 0.1052 0.0045 -0.0126 0.0144 -0.0062 0.0007 -0.0003 0.0251 -0.0152 ( 38.59%) 0.6212* H 15 s(100.00%) 1.0000 0.0031 17. (1.98609) BD ( 1) C 4- C 5 ( 49.99%) 0.7070* C 4 s( 27.52%)p 2.63( 72.43%)d 0.00( 0.05%) 0.0000 0.5246 -0.0093 -0.0019 -0.3435 -0.0032 -0.4245 -0.0078 -0.6527 -0.0035 0.0078 0.0116 0.0146 -0.0017 0.0084 ( 50.01%) 0.7072* C 5 s( 27.54%)p 2.63( 72.41%)d 0.00( 0.05%) 0.0000 0.5247 -0.0078 -0.0017 0.3462 0.0015 0.4362 0.0017 0.6434 0.0028 0.0078 0.0122 0.0147 -0.0017 0.0081 18. (1.98172) BD ( 1) C 4- H 12 ( 61.41%) 0.7836* C 4 s( 22.31%)p 3.48( 77.60%)d 0.00( 0.09%) 0.0000 0.4722 0.0090 0.0017 0.8744 -0.0057 -0.1052 -0.0045 -0.0126 0.0144 -0.0062 -0.0007 0.0003 0.0251 -0.0152 ( 38.59%) 0.6212* H 12 s(100.00%) 1.0000 0.0031 19. (1.98151) BD ( 1) C 4- H 13 ( 61.65%) 0.7852* C 4 s( 22.39%)p 3.46( 77.52%)d 0.00( 0.09%) 0.0000 0.4731 0.0076 0.0017 -0.2860 0.0157 -0.3479 0.0043 0.7564 -0.0031 0.0069 -0.0146 -0.0175 -0.0014 0.0180 ( 38.35%) 0.6193* H 13 s(100.00%) 1.0000 0.0022 20. (1.99028) BD ( 1) C 5- C 6 ( 50.28%) 0.7091* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0000 0.5217 -0.0140 -0.0015 0.1641 -0.0050 -0.8350 -0.0096 0.0524 -0.0100 -0.0077 0.0007 -0.0029 -0.0176 -0.0107 ( 49.72%) 0.7051* C 6 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 0.5371 -0.0099 -0.0030 -0.1611 -0.0067 0.8262 0.0045 -0.0480 -0.0093 -0.0070 0.0003 -0.0020 -0.0180 -0.0111 21. (1.98170) BD ( 1) C 5- H 10 ( 61.44%) 0.7839* C 5 s( 22.51%)p 3.44( 77.40%)d 0.00( 0.09%) 0.0000 0.4743 0.0097 0.0014 -0.8708 0.0075 0.1247 -0.0006 -0.0023 -0.0128 -0.0073 -0.0001 0.0003 0.0248 -0.0151 ( 38.56%) 0.6209* H 10 s(100.00%) 1.0000 0.0028 22. (1.98150) BD ( 1) C 5- H 11 ( 61.50%) 0.7842* C 5 s( 22.74%)p 3.39( 77.17%)d 0.00( 0.09%) 0.0000 0.4768 0.0089 0.0014 0.3057 -0.0138 0.3099 -0.0036 -0.7629 0.0011 0.0064 -0.0158 -0.0155 -0.0002 0.0189 ( 38.50%) 0.6205* H 11 s(100.00%) 1.0000 0.0023 23. (1.99070) BD ( 1) C 6- H 7 ( 61.59%) 0.7848* C 6 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 0.4890 0.0007 0.0009 -0.3635 0.0064 -0.4271 -0.0070 -0.6673 0.0083 0.0102 0.0164 0.0189 -0.0016 0.0113 ( 38.41%) 0.6198* H 7 s(100.00%) 1.0000 0.0004 24. (1.99121) BD ( 1) C 6- H 8 ( 61.35%) 0.7832* C 6 s( 23.61%)p 3.23( 76.31%)d 0.00( 0.09%) 0.0000 0.4858 0.0038 0.0009 0.8605 -0.0039 -0.1488 -0.0145 -0.0179 -0.0016 -0.0081 -0.0009 0.0001 0.0241 -0.0151 ( 38.65%) 0.6217* H 8 s(100.00%) 1.0000 0.0013 25. (1.99128) BD ( 1) C 6- H 9 ( 61.34%) 0.7832* C 6 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 0.4860 0.0038 0.0009 -0.3167 0.0032 -0.3342 -0.0134 0.7421 -0.0063 0.0068 -0.0159 -0.0163 -0.0005 0.0174 ( 38.66%) 0.6218* H 9 s(100.00%) 1.0000 0.0014 ---------------- non-Lewis ---------------------------------------------------- 26. (0.00606) BD*( 1) C 1- C 2 ( 50.28%) 0.7091* C 1 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 0.5371 -0.0099 -0.0030 0.1611 0.0067 -0.8262 -0.0045 -0.0480 -0.0093 -0.0070 -0.0003 0.0020 -0.0180 -0.0111 ( 49.72%) -0.7051* C 2 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0000 0.5217 -0.0140 -0.0015 -0.1641 0.0050 0.8350 0.0096 0.0524 -0.0100 -0.0077 -0.0007 0.0029 -0.0176 -0.0107 27. (0.00495) BD*( 1) C 1- H 18 ( 38.41%) 0.6198* C 1 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 -0.4890 -0.0007 -0.0009 -0.3635 0.0064 -0.4271 -0.0070 0.6673 -0.0083 -0.0102 0.0164 0.0189 0.0016 -0.0113 ( 61.59%) -0.7848* H 18 s(100.00%) -1.0000 -0.0004 28. (0.00798) BD*( 1) C 1- H 19 ( 38.65%) 0.6217* C 1 s( 23.61%)p 3.23( 76.31%)d 0.00( 0.09%) 0.0000 -0.4858 -0.0038 -0.0009 0.8605 -0.0039 -0.1488 -0.0145 0.0179 0.0016 0.0081 -0.0009 0.0001 -0.0241 0.0151 ( 61.35%) -0.7832* H 19 s(100.00%) -1.0000 -0.0013 29. (0.00814) BD*( 1) C 1- H 20 ( 38.66%) 0.6218* C 1 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 -0.4860 -0.0038 -0.0009 -0.3167 0.0032 -0.3342 -0.0134 -0.7421 0.0063 -0.0068 -0.0159 -0.0163 0.0005 -0.0174 ( 61.34%) -0.7832* H 20 s(100.00%) -1.0000 -0.0014 30. (0.01565) BD*( 1) C 2- C 3 ( 49.99%) 0.7070* C 2 s( 27.54%)p 2.63( 72.41%)d 0.00( 0.05%) 0.0000 0.5247 -0.0078 -0.0017 -0.3462 -0.0015 -0.4362 -0.0017 0.6434 0.0028 0.0078 -0.0122 -0.0147 -0.0017 0.0081 ( 50.01%) -0.7072* C 3 s( 27.52%)p 2.63( 72.43%)d 0.00( 0.05%) 0.0000 0.5246 -0.0093 -0.0019 0.3435 0.0032 0.4245 0.0078 -0.6527 -0.0035 0.0078 -0.0116 -0.0146 -0.0017 0.0084 31. (0.01429) BD*( 1) C 2- H 16 ( 38.50%) 0.6205* C 2 s( 22.74%)p 3.39( 77.17%)d 0.00( 0.09%) 0.0000 -0.4768 -0.0089 -0.0014 0.3057 -0.0138 0.3099 -0.0036 0.7629 -0.0011 -0.0064 -0.0158 -0.0155 0.0002 -0.0189 ( 61.50%) -0.7842* H 16 s(100.00%) -1.0000 -0.0023 32. (0.01460) BD*( 1) C 2- H 17 ( 38.56%) 0.6209* C 2 s( 22.51%)p 3.44( 77.40%)d 0.00( 0.09%) 0.0000 -0.4743 -0.0097 -0.0014 -0.8708 0.0075 0.1247 -0.0006 0.0023 0.0128 0.0073 -0.0001 0.0003 -0.0248 0.0151 ( 61.44%) -0.7839* H 17 s(100.00%) -1.0000 -0.0028 33. (0.01195) BD*( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) 0.0000 0.5271 -0.0106 -0.0018 0.1851 -0.0008 -0.8286 -0.0035 -0.0181 0.0179 -0.0082 -0.0002 0.0011 -0.0172 -0.0110 ( 50.00%) -0.7071* C 4 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) 0.0000 0.5271 -0.0106 -0.0018 -0.1851 0.0008 0.8286 0.0035 -0.0181 0.0179 -0.0082 0.0002 -0.0011 -0.0172 -0.0110 34. (0.01243) BD*( 1) C 3- H 14 ( 38.35%) 0.6193* C 3 s( 22.39%)p 3.46( 77.52%)d 0.00( 0.09%) 0.0000 -0.4731 -0.0076 -0.0017 -0.2860 0.0157 -0.3479 0.0043 -0.7564 0.0031 -0.0069 -0.0146 -0.0175 0.0014 -0.0180 ( 61.65%) -0.7852* H 14 s(100.00%) -1.0000 -0.0022 35. (0.01544) BD*( 1) C 3- H 15 ( 38.59%) 0.6212* C 3 s( 22.31%)p 3.48( 77.60%)d 0.00( 0.09%) 0.0000 -0.4722 -0.0090 -0.0017 0.8744 -0.0057 -0.1052 -0.0045 0.0126 -0.0144 0.0062 -0.0007 0.0003 -0.0251 0.0152 ( 61.41%) -0.7836* H 15 s(100.00%) -1.0000 -0.0031 36. (0.01565) BD*( 1) C 4- C 5 ( 50.01%) 0.7072* C 4 s( 27.52%)p 2.63( 72.43%)d 0.00( 0.05%) 0.0000 -0.5246 0.0093 0.0019 0.3435 0.0032 0.4245 0.0078 0.6527 0.0035 -0.0078 -0.0116 -0.0146 0.0017 -0.0084 ( 49.99%) -0.7070* C 5 s( 27.54%)p 2.63( 72.41%)d 0.00( 0.05%) 0.0000 -0.5247 0.0078 0.0017 -0.3462 -0.0015 -0.4362 -0.0017 -0.6434 -0.0028 -0.0078 -0.0122 -0.0147 0.0017 -0.0081 37. (0.01544) BD*( 1) C 4- H 12 ( 38.59%) 0.6212* C 4 s( 22.31%)p 3.48( 77.60%)d 0.00( 0.09%) 0.0000 -0.4722 -0.0090 -0.0017 -0.8744 0.0057 0.1052 0.0045 0.0126 -0.0144 0.0062 0.0007 -0.0003 -0.0251 0.0152 ( 61.41%) -0.7836* H 12 s(100.00%) -1.0000 -0.0031 38. (0.01243) BD*( 1) C 4- H 13 ( 38.35%) 0.6193* C 4 s( 22.39%)p 3.46( 77.52%)d 0.00( 0.09%) 0.0000 -0.4731 -0.0076 -0.0017 0.2860 -0.0157 0.3479 -0.0043 -0.7564 0.0031 -0.0069 0.0146 0.0175 0.0014 -0.0180 ( 61.65%) -0.7852* H 13 s(100.00%) -1.0000 -0.0022 39. (0.00606) BD*( 1) C 5- C 6 ( 49.72%) 0.7051* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0000 -0.5217 0.0140 0.0015 -0.1641 0.0050 0.8350 0.0096 -0.0524 0.0100 0.0077 -0.0007 0.0029 0.0176 0.0107 ( 50.28%) -0.7091* C 6 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 -0.5371 0.0099 0.0030 0.1611 0.0067 -0.8262 -0.0045 0.0480 0.0093 0.0070 -0.0003 0.0020 0.0180 0.0111 40. (0.01460) BD*( 1) C 5- H 10 ( 38.56%) 0.6209* C 5 s( 22.51%)p 3.44( 77.40%)d 0.00( 0.09%) 0.0000 -0.4743 -0.0097 -0.0014 0.8708 -0.0075 -0.1247 0.0006 0.0023 0.0128 0.0073 0.0001 -0.0003 -0.0248 0.0151 ( 61.44%) -0.7839* H 10 s(100.00%) -1.0000 -0.0028 41. (0.01429) BD*( 1) C 5- H 11 ( 38.50%) 0.6205* C 5 s( 22.74%)p 3.39( 77.17%)d 0.00( 0.09%) 0.0000 -0.4768 -0.0089 -0.0014 -0.3057 0.0138 -0.3099 0.0036 0.7629 -0.0011 -0.0064 0.0158 0.0155 0.0002 -0.0189 ( 61.50%) -0.7842* H 11 s(100.00%) -1.0000 -0.0023 42. (0.00495) BD*( 1) C 6- H 7 ( 38.41%) 0.6198* C 6 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 -0.4890 -0.0007 -0.0009 0.3635 -0.0064 0.4271 0.0070 0.6673 -0.0083 -0.0102 -0.0164 -0.0189 0.0016 -0.0113 ( 61.59%) -0.7848* H 7 s(100.00%) -1.0000 -0.0004 43. (0.00798) BD*( 1) C 6- H 8 ( 38.65%) 0.6217* C 6 s( 23.61%)p 3.23( 76.31%)d 0.00( 0.09%) 0.0000 -0.4858 -0.0038 -0.0009 -0.8605 0.0039 0.1488 0.0145 0.0179 0.0016 0.0081 0.0009 -0.0001 -0.0241 0.0151 ( 61.35%) -0.7832* H 8 s(100.00%) -1.0000 -0.0013 44. (0.00814) BD*( 1) C 6- H 9 ( 38.66%) 0.6218* C 6 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 -0.4860 -0.0038 -0.0009 0.3167 -0.0032 0.3342 0.0134 -0.7421 0.0063 -0.0068 0.0159 0.0163 0.0005 -0.0174 ( 61.34%) -0.7832* H 9 s(100.00%) -1.0000 -0.0014 45. (0.00198) RY ( 1) C 1 s( 1.57%)p54.81( 86.18%)d 7.79( 12.25%) 0.0000 -0.0082 0.1246 -0.0109 0.0099 0.4044 0.0065 0.3022 -0.0185 -0.7787 -0.1450 0.0311 0.3020 0.0962 -0.0036 46. (0.00130) RY ( 2) C 1 s( 0.01%)p 1.00( 79.58%)d 0.26( 20.41%) 0.0000 -0.0004 0.0083 -0.0007 0.0162 0.7595 0.0027 0.1366 0.0091 0.4471 -0.3056 -0.0483 -0.2106 0.1964 -0.1595 47. (0.00015) RY ( 3) C 1 s( 84.38%)p 0.03( 2.66%)d 0.15( 12.96%) 0.0000 0.0034 0.8691 -0.2974 -0.0022 0.0357 -0.0004 -0.1573 0.0039 -0.0236 0.0647 0.0367 -0.2170 -0.2437 -0.1328 48. (0.00007) RY ( 4) C 1 s( 8.37%)p10.79( 90.31%)d 0.16( 1.32%) 49. (0.00001) RY ( 5) C 1 s( 0.30%)p10.78( 3.20%)d99.99( 96.50%) 50. (0.00000) RY ( 6) C 1 s( 13.34%)p 0.86( 11.42%)d 5.64( 75.24%) 51. (0.00000) RY ( 7) C 1 s( 66.02%)p 0.10( 6.51%)d 0.42( 27.46%) 52. (0.00000) RY ( 8) C 1 s( 9.43%)p 0.03( 0.32%)d 9.57( 90.25%) 53. (0.00000) RY ( 9) C 1 s( 0.30%)p38.90( 11.80%)d99.99( 87.89%) 54. (0.00000) RY (10) C 1 s( 16.29%)p 0.51( 8.32%)d 4.63( 75.39%) 55. (0.00269) RY ( 1) C 2 s( 0.22%)p99.99( 86.42%)d61.89( 13.37%) 0.0000 -0.0007 0.0462 -0.0047 -0.0254 -0.7898 -0.0035 0.0158 -0.0147 -0.4891 -0.0997 -0.1252 -0.1047 0.2049 -0.2347 56. (0.00201) RY ( 2) C 2 s( 11.77%)p 6.80( 80.07%)d 0.69( 8.16%) 0.0000 -0.0023 0.3400 -0.0461 -0.0019 -0.1109 0.0048 0.8618 0.0095 0.2136 0.0138 -0.0592 0.1403 0.1732 0.1679 57. (0.00085) RY ( 3) C 2 s( 6.41%)p10.82( 69.38%)d 3.77( 24.21%) 0.0000 0.0099 0.2513 -0.0297 -0.0067 -0.3732 0.0103 -0.3939 0.0069 0.6318 -0.2367 0.0482 0.3993 0.1559 -0.0042 58. (0.00020) RY ( 4) C 2 s( 0.02%)p 2.22( 0.03%)d99.99( 99.95%) 0.0000 -0.0004 0.0114 -0.0050 -0.0003 0.0084 0.0011 0.0152 -0.0004 -0.0062 -0.7454 0.2583 -0.4590 0.0394 0.4061 59. (0.00015) RY ( 5) C 2 s( 34.35%)p 0.16( 5.61%)d 1.75( 60.04%) 0.0000 0.0052 0.4350 -0.3927 0.0061 -0.1139 -0.0032 -0.0225 -0.0103 0.2060 0.1290 0.0106 -0.4766 -0.5338 -0.2676 60. (0.00006) RY ( 6) C 2 s( 0.35%)p27.57( 9.64%)d99.99( 90.01%) 61. (0.00002) RY ( 7) C 2 s( 62.93%)p 0.47( 29.82%)d 0.12( 7.24%) 62. (0.00001) RY ( 8) C 2 s( 66.51%)p 0.09( 6.04%)d 0.41( 27.45%) 63. (0.00000) RY ( 9) C 2 s( 2.20%)p 6.01( 13.24%)d38.39( 84.55%) 64. (0.00000) RY (10) C 2 s( 15.21%)p 0.00( 0.05%)d 5.57( 84.74%) 65. (0.00361) RY ( 1) C 3 s( 0.01%)p 1.00( 91.23%)d 0.10( 8.76%) 0.0000 0.0058 -0.0030 0.0050 -0.0214 -0.6871 -0.0118 -0.3204 -0.0189 -0.5802 0.0883 0.0673 0.1462 -0.1267 0.1945 66. (0.00211) RY ( 2) C 3 s( 11.60%)p 6.67( 77.35%)d 0.95( 11.05%) 0.0000 0.0042 0.3392 -0.0300 0.0093 0.3927 -0.0038 -0.7859 -0.0072 -0.0386 -0.0119 -0.0965 0.1389 0.2701 0.0940 67. (0.00099) RY ( 3) C 3 s( 1.70%)p46.33( 78.60%)d11.62( 19.70%) 0.0000 0.0093 0.1297 -0.0074 0.0057 0.3992 -0.0098 0.3774 -0.0005 -0.6958 -0.2099 0.0394 0.3421 0.1292 -0.1332 68. (0.00026) RY ( 4) C 3 s( 50.72%)p 0.10( 4.96%)d 0.87( 44.32%) 0.0000 0.0002 0.6950 -0.1555 0.0003 -0.1077 -0.0047 0.1753 -0.0093 0.0848 -0.4225 0.2092 -0.2406 -0.1609 0.3703 69. (0.00018) RY ( 5) C 3 s( 30.94%)p 0.02( 0.52%)d 2.22( 68.55%) 0.0000 0.0017 0.4959 -0.2519 -0.0016 -0.0163 0.0025 0.0692 0.0012 -0.0096 0.5537 -0.2302 0.0711 -0.3733 -0.4260 70. (0.00008) RY ( 6) C 3 s( 4.46%)p 5.52( 24.62%)d15.91( 70.92%) 71. (0.00004) RY ( 7) C 3 s( 15.40%)p 0.72( 11.08%)d 4.77( 73.51%) 72. (0.00001) RY ( 8) C 3 s( 33.63%)p 0.08( 2.73%)d 1.89( 63.64%) 73. (0.00000) RY ( 9) C 3 s( 2.25%)p 1.37( 3.09%)d42.09( 94.66%) 74. (0.00000) RY (10) C 3 s( 49.29%)p 0.12( 6.11%)d 0.90( 44.60%) 75. (0.00361) RY ( 1) C 4 s( 0.01%)p 1.00( 91.23%)d 0.10( 8.76%) 0.0000 0.0058 -0.0030 0.0050 0.0214 0.6871 0.0118 0.3204 -0.0189 -0.5802 0.0883 -0.0673 -0.1462 -0.1267 0.1945 76. (0.00211) RY ( 2) C 4 s( 11.60%)p 6.67( 77.35%)d 0.95( 11.05%) 0.0000 0.0042 0.3392 -0.0300 -0.0093 -0.3927 0.0038 0.7859 -0.0072 -0.0386 -0.0119 0.0965 -0.1389 0.2701 0.0940 77. (0.00099) RY ( 3) C 4 s( 1.70%)p46.33( 78.60%)d11.62( 19.70%) 0.0000 0.0093 0.1297 -0.0074 -0.0057 -0.3992 0.0098 -0.3774 -0.0005 -0.6958 -0.2099 -0.0394 -0.3421 0.1292 -0.1332 78. (0.00026) RY ( 4) C 4 s( 50.72%)p 0.10( 4.96%)d 0.87( 44.32%) 0.0000 0.0002 0.6950 -0.1555 -0.0003 0.1077 0.0047 -0.1753 -0.0093 0.0848 -0.4225 -0.2092 0.2406 -0.1609 0.3703 79. (0.00018) RY ( 5) C 4 s( 30.94%)p 0.02( 0.52%)d 2.22( 68.55%) 0.0000 0.0017 0.4959 -0.2519 0.0016 0.0163 -0.0025 -0.0692 0.0012 -0.0096 0.5537 0.2302 -0.0711 -0.3733 -0.4260 80. (0.00008) RY ( 6) C 4 s( 4.46%)p 5.52( 24.62%)d15.91( 70.92%) 81. (0.00004) RY ( 7) C 4 s( 15.40%)p 0.72( 11.08%)d 4.77( 73.51%) 82. (0.00001) RY ( 8) C 4 s( 33.63%)p 0.08( 2.73%)d 1.89( 63.64%) 83. (0.00000) RY ( 9) C 4 s( 2.25%)p 1.37( 3.09%)d42.09( 94.66%) 84. (0.00000) RY (10) C 4 s( 49.29%)p 0.12( 6.11%)d 0.90( 44.60%) 85. (0.00269) RY ( 1) C 5 s( 0.22%)p99.99( 86.42%)d61.89( 13.37%) 0.0000 -0.0007 0.0462 -0.0047 0.0254 0.7898 0.0035 -0.0158 -0.0147 -0.4891 -0.0997 0.1252 0.1047 0.2049 -0.2347 86. (0.00201) RY ( 2) C 5 s( 11.77%)p 6.80( 80.07%)d 0.69( 8.16%) 0.0000 -0.0023 0.3400 -0.0461 0.0019 0.1109 -0.0048 -0.8618 0.0095 0.2136 0.0138 0.0592 -0.1403 0.1732 0.1679 87. (0.00085) RY ( 3) C 5 s( 6.41%)p10.82( 69.38%)d 3.77( 24.21%) 0.0000 0.0099 0.2513 -0.0297 0.0067 0.3732 -0.0103 0.3939 0.0069 0.6318 -0.2367 -0.0482 -0.3993 0.1559 -0.0042 88. (0.00020) RY ( 4) C 5 s( 0.02%)p 2.22( 0.03%)d99.99( 99.95%) 0.0000 -0.0004 0.0114 -0.0050 0.0003 -0.0084 -0.0011 -0.0152 -0.0004 -0.0062 -0.7454 -0.2583 0.4590 0.0394 0.4061 89. (0.00015) RY ( 5) C 5 s( 34.35%)p 0.16( 5.61%)d 1.75( 60.04%) 0.0000 0.0052 0.4350 -0.3927 -0.0061 0.1139 0.0032 0.0225 -0.0103 0.2060 0.1290 -0.0106 0.4766 -0.5338 -0.2676 90. (0.00006) RY ( 6) C 5 s( 0.35%)p27.57( 9.64%)d99.99( 90.01%) 91. (0.00002) RY ( 7) C 5 s( 62.93%)p 0.47( 29.82%)d 0.12( 7.24%) 92. (0.00001) RY ( 8) C 5 s( 66.51%)p 0.09( 6.04%)d 0.41( 27.45%) 93. (0.00000) RY ( 9) C 5 s( 2.20%)p 6.01( 13.24%)d38.39( 84.55%) 94. (0.00000) RY (10) C 5 s( 15.21%)p 0.00( 0.05%)d 5.57( 84.74%) 95. (0.00198) RY ( 1) C 6 s( 1.57%)p54.81( 86.18%)d 7.79( 12.25%) 0.0000 -0.0082 0.1246 -0.0109 -0.0099 -0.4044 -0.0065 -0.3022 -0.0185 -0.7787 -0.1450 -0.0311 -0.3020 0.0962 -0.0036 96. (0.00130) RY ( 2) C 6 s( 0.01%)p 1.00( 79.58%)d 0.26( 20.41%) 0.0000 -0.0004 0.0083 -0.0007 -0.0162 -0.7595 -0.0027 -0.1366 0.0091 0.4471 -0.3056 0.0483 0.2106 0.1964 -0.1595 97. (0.00015) RY ( 3) C 6 s( 84.38%)p 0.03( 2.66%)d 0.15( 12.96%) 0.0000 0.0034 0.8691 -0.2974 0.0022 -0.0357 0.0004 0.1573 0.0039 -0.0236 0.0647 -0.0367 0.2170 -0.2437 -0.1328 98. (0.00007) RY ( 4) C 6 s( 8.37%)p10.79( 90.31%)d 0.16( 1.32%) 99. (0.00001) RY ( 5) C 6 s( 0.30%)p10.78( 3.20%)d99.99( 96.50%) 100. (0.00000) RY ( 6) C 6 s( 13.34%)p 0.86( 11.42%)d 5.64( 75.24%) 101. (0.00000) RY ( 7) C 6 s( 66.02%)p 0.10( 6.51%)d 0.42( 27.46%) 102. (0.00000) RY ( 8) C 6 s( 9.43%)p 0.03( 0.32%)d 9.57( 90.25%) 103. (0.00000) RY ( 9) C 6 s( 0.30%)p38.90( 11.80%)d99.99( 87.89%) 104. (0.00000) RY (10) C 6 s( 16.29%)p 0.51( 8.32%)d 4.63( 75.39%) 105. (0.00080) RY ( 1) H 7 s(100.00%) -0.0004 1.0000 106. (0.00107) RY ( 1) H 8 s(100.00%) -0.0013 1.0000 107. (0.00108) RY ( 1) H 9 s(100.00%) -0.0014 1.0000 108. (0.00169) RY ( 1) H 10 s(100.00%) -0.0028 1.0000 109. (0.00142) RY ( 1) H 11 s(100.00%) -0.0023 1.0000 110. (0.00178) RY ( 1) H 12 s(100.00%) -0.0031 1.0000 111. (0.00156) RY ( 1) H 13 s(100.00%) -0.0022 1.0000 112. (0.00156) RY ( 1) H 14 s(100.00%) -0.0022 1.0000 113. (0.00178) RY ( 1) H 15 s(100.00%) -0.0031 1.0000 114. (0.00142) RY ( 1) H 16 s(100.00%) -0.0023 1.0000 115. (0.00169) RY ( 1) H 17 s(100.00%) -0.0028 1.0000 116. (0.00080) RY ( 1) H 18 s(100.00%) -0.0004 1.0000 117. (0.00107) RY ( 1) H 19 s(100.00%) -0.0013 1.0000 118. (0.00108) RY ( 1) H 20 s(100.00%) -0.0014 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 40.9 232.2 -- -- -- 139.9 50.9 1.2 17. BD ( 1) C 4- C 5 139.1 232.2 139.9 230.9 1.2 -- -- -- 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 2.06 0.91 0.039 7. BD ( 1) C 1- C 2 66. RY ( 2) C 3 1.17 1.49 0.037 8. BD ( 1) C 1- H 18 30. BD*( 1) C 2- C 3 2.84 0.86 0.044 8. BD ( 1) C 1- H 18 57. RY ( 3) C 2 0.56 1.53 0.026 9. BD ( 1) C 1- H 19 32. BD*( 1) C 2- H 17 2.45 0.91 0.042 10. BD ( 1) C 1- H 20 31. BD*( 1) C 2- H 16 2.40 0.92 0.042 10. BD ( 1) C 1- H 20 55. RY ( 1) C 2 0.59 1.54 0.027 11. BD ( 1) C 2- C 3 27. BD*( 1) C 1- H 18 1.36 0.96 0.032 11. BD ( 1) C 2- C 3 38. BD*( 1) C 4- H 13 1.20 0.95 0.030 11. BD ( 1) C 2- C 3 45. RY ( 1) C 1 1.10 1.43 0.035 11. BD ( 1) C 2- C 3 75. RY ( 1) C 4 1.15 1.58 0.038 12. BD ( 1) C 2- H 16 29. BD*( 1) C 1- H 20 2.65 0.91 0.044 12. BD ( 1) C 2- H 16 34. BD*( 1) C 3- H 14 2.46 0.91 0.042 12. BD ( 1) C 2- H 16 46. RY ( 2) C 1 0.53 1.44 0.025 12. BD ( 1) C 2- H 16 65. RY ( 1) C 3 0.72 1.54 0.030 13. BD ( 1) C 2- H 17 28. BD*( 1) C 1- H 19 2.65 0.91 0.044 13. BD ( 1) C 2- H 17 35. BD*( 1) C 3- H 15 2.62 0.90 0.043 13. BD ( 1) C 2- H 17 46. RY ( 2) C 1 0.58 1.44 0.026 14. BD ( 1) C 3- C 4 26. BD*( 1) C 1- C 2 1.73 0.90 0.035 14. BD ( 1) C 3- C 4 39. BD*( 1) C 5- C 6 1.73 0.90 0.035 14. BD ( 1) C 3- C 4 56. RY ( 2) C 2 1.01 1.45 0.034 14. BD ( 1) C 3- C 4 86. RY ( 2) C 5 1.01 1.45 0.034 15. BD ( 1) C 3- H 14 31. BD*( 1) C 2- H 16 2.69 0.91 0.044 15. BD ( 1) C 3- H 14 36. BD*( 1) C 4- C 5 3.23 0.85 0.047 15. BD ( 1) C 3- H 14 77. RY ( 3) C 4 0.64 1.44 0.027 16. BD ( 1) C 3- H 15 32. BD*( 1) C 2- H 17 2.55 0.90 0.043 16. BD ( 1) C 3- H 15 37. BD*( 1) C 4- H 12 2.54 0.90 0.043 16. BD ( 1) C 3- H 15 55. RY ( 1) C 2 0.67 1.53 0.029 17. BD ( 1) C 4- C 5 34. BD*( 1) C 3- H 14 1.20 0.95 0.030 17. BD ( 1) C 4- C 5 42. BD*( 1) C 6- H 7 1.36 0.96 0.032 17. BD ( 1) C 4- C 5 65. RY ( 1) C 3 1.15 1.58 0.038 17. BD ( 1) C 4- C 5 95. RY ( 1) C 6 1.10 1.43 0.035 18. BD ( 1) C 4- H 12 35. BD*( 1) C 3- H 15 2.54 0.90 0.043 18. BD ( 1) C 4- H 12 40. BD*( 1) C 5- H 10 2.55 0.90 0.043 18. BD ( 1) C 4- H 12 85. RY ( 1) C 5 0.67 1.53 0.029 19. BD ( 1) C 4- H 13 30. BD*( 1) C 2- C 3 3.23 0.85 0.047 19. BD ( 1) C 4- H 13 41. BD*( 1) C 5- H 11 2.69 0.91 0.044 19. BD ( 1) C 4- H 13 67. RY ( 3) C 3 0.64 1.44 0.027 20. BD ( 1) C 5- C 6 33. BD*( 1) C 3- C 4 2.06 0.91 0.039 20. BD ( 1) C 5- C 6 76. RY ( 2) C 4 1.17 1.49 0.037 21. BD ( 1) C 5- H 10 37. BD*( 1) C 4- H 12 2.62 0.90 0.043 21. BD ( 1) C 5- H 10 43. BD*( 1) C 6- H 8 2.65 0.91 0.044 21. BD ( 1) C 5- H 10 96. RY ( 2) C 6 0.58 1.44 0.026 22. BD ( 1) C 5- H 11 38. BD*( 1) C 4- H 13 2.46 0.91 0.042 22. BD ( 1) C 5- H 11 44. BD*( 1) C 6- H 9 2.65 0.91 0.044 22. BD ( 1) C 5- H 11 75. RY ( 1) C 4 0.72 1.54 0.030 22. BD ( 1) C 5- H 11 96. RY ( 2) C 6 0.53 1.44 0.025 23. BD ( 1) C 6- H 7 36. BD*( 1) C 4- C 5 2.84 0.86 0.044 23. BD ( 1) C 6- H 7 87. RY ( 3) C 5 0.56 1.53 0.026 24. BD ( 1) C 6- H 8 40. BD*( 1) C 5- H 10 2.45 0.91 0.042 25. BD ( 1) C 6- H 9 41. BD*( 1) C 5- H 11 2.40 0.92 0.042 25. BD ( 1) C 6- H 9 85. RY ( 1) C 5 0.59 1.54 0.027 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H14) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.16990 2. CR ( 1) C 2 2.00000 -10.17546 3. CR ( 1) C 3 2.00000 -10.17388 4. CR ( 1) C 4 2.00000 -10.17388 5. CR ( 1) C 5 2.00000 -10.17546 6. CR ( 1) C 6 2.00000 -10.16990 7. BD ( 1) C 1- C 2 1.99028 -0.50018 33(v),66(v) 8. BD ( 1) C 1- H 18 1.99070 -0.45451 30(v),57(v) 9. BD ( 1) C 1- H 19 1.99121 -0.45397 32(v) 10. BD ( 1) C 1- H 20 1.99128 -0.45392 31(v),55(v) 11. BD ( 1) C 2- C 3 1.98609 -0.49558 27(v),38(v),75(v),45(v) 12. BD ( 1) C 2- H 16 1.98150 -0.44796 29(v),34(v),65(v),46(v) 13. BD ( 1) C 2- H 17 1.98170 -0.44665 28(v),35(v),46(v) 14. BD ( 1) C 3- C 4 1.98464 -0.49512 26(v),39(v),56(v),86(v) 15. BD ( 1) C 3- H 14 1.98151 -0.44506 36(v),31(v),77(v) 16. BD ( 1) C 3- H 15 1.98172 -0.44569 32(v),37(v),55(v) 17. BD ( 1) C 4- C 5 1.98609 -0.49558 42(v),34(v),65(v),95(v) 18. BD ( 1) C 4- H 12 1.98172 -0.44569 40(v),35(v),85(v) 19. BD ( 1) C 4- H 13 1.98151 -0.44506 30(v),41(v),67(v) 20. BD ( 1) C 5- C 6 1.99028 -0.50018 33(v),76(v) 21. BD ( 1) C 5- H 10 1.98170 -0.44665 43(v),37(v),96(v) 22. BD ( 1) C 5- H 11 1.98150 -0.44796 44(v),38(v),75(v),96(v) 23. BD ( 1) C 6- H 7 1.99070 -0.45451 36(v),87(v) 24. BD ( 1) C 6- H 8 1.99121 -0.45397 40(v) 25. BD ( 1) C 6- H 9 1.99128 -0.45392 41(v),85(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- C 2 0.00606 0.40237 27. BD*( 1) C 1- H 18 0.00495 0.46490 28. BD*( 1) C 1- H 19 0.00798 0.45937 29. BD*( 1) C 1- H 20 0.00814 0.45906 30. BD*( 1) C 2- C 3 0.01565 0.40143 31. BD*( 1) C 2- H 16 0.01429 0.46440 32. BD*( 1) C 2- H 17 0.01460 0.45865 33. BD*( 1) C 3- C 4 0.01195 0.40678 34. BD*( 1) C 3- H 14 0.01243 0.45935 35. BD*( 1) C 3- H 15 0.01544 0.45530 36. BD*( 1) C 4- C 5 0.01565 0.40143 37. BD*( 1) C 4- H 12 0.01544 0.45530 38. BD*( 1) C 4- H 13 0.01243 0.45935 39. BD*( 1) C 5- C 6 0.00606 0.40237 40. BD*( 1) C 5- H 10 0.01460 0.45865 41. BD*( 1) C 5- H 11 0.01429 0.46440 42. BD*( 1) C 6- H 7 0.00495 0.46490 43. BD*( 1) C 6- H 8 0.00798 0.45937 44. BD*( 1) C 6- H 9 0.00814 0.45906 45. RY ( 1) C 1 0.00198 0.93898 46. RY ( 2) C 1 0.00130 0.99207 47. RY ( 3) C 1 0.00015 1.72090 48. RY ( 4) C 1 0.00007 0.70685 49. RY ( 5) C 1 0.00001 1.82466 50. RY ( 6) C 1 0.00000 1.78406 51. RY ( 7) C 1 0.00000 3.32043 52. RY ( 8) C 1 0.00000 2.18450 53. RY ( 9) C 1 0.00000 1.95349 54. RY (10) C 1 0.00000 2.27065 55. RY ( 1) C 2 0.00269 1.08849 56. RY ( 2) C 2 0.00201 0.95074 57. RY ( 3) C 2 0.00085 1.07142 58. RY ( 4) C 2 0.00020 1.87826 59. RY ( 5) C 2 0.00015 2.34411 60. RY ( 6) C 2 0.00006 2.08199 61. RY ( 7) C 2 0.00002 1.18155 62. RY ( 8) C 2 0.00001 3.45387 63. RY ( 9) C 2 0.00000 1.94562 64. RY (10) C 2 0.00000 2.33397 65. RY ( 1) C 3 0.00361 1.08850 66. RY ( 2) C 3 0.00211 0.99232 67. RY ( 3) C 3 0.00099 0.99929 68. RY ( 4) C 3 0.00026 1.75858 69. RY ( 5) C 3 0.00018 2.08169 70. RY ( 6) C 3 0.00008 1.76618 71. RY ( 7) C 3 0.00004 2.10378 72. RY ( 8) C 3 0.00001 2.55263 73. RY ( 9) C 3 0.00000 2.08823 74. RY (10) C 3 0.00000 3.10317 75. RY ( 1) C 4 0.00361 1.08850 76. RY ( 2) C 4 0.00211 0.99232 77. RY ( 3) C 4 0.00099 0.99929 78. RY ( 4) C 4 0.00026 1.75858 79. RY ( 5) C 4 0.00018 2.08169 80. RY ( 6) C 4 0.00008 1.76618 81. RY ( 7) C 4 0.00004 2.10378 82. RY ( 8) C 4 0.00001 2.55263 83. RY ( 9) C 4 0.00000 2.08823 84. RY (10) C 4 0.00000 3.10317 85. RY ( 1) C 5 0.00269 1.08849 86. RY ( 2) C 5 0.00201 0.95074 87. RY ( 3) C 5 0.00085 1.07142 88. RY ( 4) C 5 0.00020 1.87826 89. RY ( 5) C 5 0.00015 2.34411 90. RY ( 6) C 5 0.00006 2.08199 91. RY ( 7) C 5 0.00002 1.18155 92. RY ( 8) C 5 0.00001 3.45387 93. RY ( 9) C 5 0.00000 1.94562 94. RY (10) C 5 0.00000 2.33397 95. RY ( 1) C 6 0.00198 0.93898 96. RY ( 2) C 6 0.00130 0.99207 97. RY ( 3) C 6 0.00015 1.72090 98. RY ( 4) C 6 0.00007 0.70685 99. RY ( 5) C 6 0.00001 1.82466 100. RY ( 6) C 6 0.00000 1.78406 101. RY ( 7) C 6 0.00000 3.32043 102. RY ( 8) C 6 0.00000 2.18450 103. RY ( 9) C 6 0.00000 1.95349 104. RY (10) C 6 0.00000 2.27065 105. RY ( 1) H 7 0.00080 0.66048 106. RY ( 1) H 8 0.00107 0.67381 107. RY ( 1) H 9 0.00108 0.67511 108. RY ( 1) H 10 0.00169 0.68152 109. RY ( 1) H 11 0.00142 0.71688 110. RY ( 1) H 12 0.00178 0.69156 111. RY ( 1) H 13 0.00156 0.68357 112. RY ( 1) H 14 0.00156 0.68357 113. RY ( 1) H 15 0.00178 0.69156 114. RY ( 1) H 16 0.00142 0.71688 115. RY ( 1) H 17 0.00169 0.68152 116. RY ( 1) H 18 0.00080 0.66048 117. RY ( 1) H 19 0.00107 0.67381 118. RY ( 1) H 20 0.00108 0.67511 ------------------------------- Total Lewis 49.73659 ( 99.4732%) Valence non-Lewis 0.21105 ( 0.4221%) Rydberg non-Lewis 0.05236 ( 0.1047%) ------------------------------- 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 14 S 3 15 S 4 5 S 4 12 S 4 13 S 5 6 S 5 10 S 5 11 S 6 7 S 6 8 S 6 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3032195 words of 99945670 available 19 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 19 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.26341, f(w)=0.83840 converged after 19 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.26341 0.00755 0.83840 0.89263 0.89263 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 0 0 0 1 1 0 0 4. C 0 0 1 0 1 0 0 0 0 0 0 1 1 0 0 0 0 5. C 0 0 0 1 0 1 0 0 0 1 1 0 0 0 0 0 0 6. C 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 1 0 0 0 0 0 0 0 0 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. C 0 0 0 7. H 0 0 0 8. H 0 0 0 9. H 0 0 0 10. H 0 0 0 11. H 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* 88.17 2 0.48 C 1- C 2, ( C 1- H 20), ( C 2- H 16), H 20 3 0.48 C 5- C 6, ( C 5- H 11), ( C 6- H 9), H 9 4 0.46 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 19 5 0.46 C 5- C 6, ( C 5- H 10), ( C 6- H 8), H 8 6 0.45 C 3- C 4, ( C 3- H 14), ( C 4- C 5), C 5 7 0.45 ( C 2- C 3), C 3- C 4, ( C 4- H 13), C 2 8 0.44 C 3- C 4, ( C 3- H 15), ( C 4- H 12), H 12 9 0.44 C 3- C 4, ( C 3- H 15), ( C 4- H 12), H 15 10 0.41 C 2- C 3, ( C 2- H 17), ( C 3- H 15), H 17 11 0.41 C 4- C 5, ( C 4- H 12), ( C 5- H 10), H 10 12 0.41 C 2- C 3, ( C 2- H 16), ( C 3- H 14), H 16 13 0.41 C 4- C 5, ( C 4- H 13), ( C 5- H 11), H 11 14 0.40 C 1- C 2, ( C 1- H 18), ( C 2- C 3), C 3 15 0.40 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 16 0.39 C 2- C 3, ( C 2- H 17), ( C 3- H 15), H 15 17 0.39 C 4- C 5, ( C 4- H 12), ( C 5- H 10), H 12 18 0.38 C 2- C 3, ( C 2- H 16), ( C 3- H 14), H 14 19 0.38 C 4- C 5, ( C 4- H 13), ( C 5- H 11), H 13 20 0.38 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 17 21 0.38 C 5- C 6, ( C 5- H 10), ( C 6- H 8), H 10 22 0.37 C 1- C 2, ( C 1- H 20), ( C 2- H 16), H 16 23 0.37 C 5- C 6, ( C 5- H 11), ( C 6- H 9), H 11 24 0.36 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 25 0.36 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 26 0.36 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 27 0.36 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 28 0.32 C 1- C 2, ( C 1- H 18), ( C 2- C 3), H 18 29 0.32 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 30 0.31 ( C 2- C 3), C 3- C 4, ( C 4- H 13), H 13 31 0.31 C 3- C 4, ( C 3- H 14), ( C 4- C 5), H 14 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0036 1.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0168 0.0045 1.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9874 --- 0.9852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0294 --- 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0084 0.0076 1.0096 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9852 --- 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0232 --- 0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0096 0.0076 1.0084 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9858 --- 0.9852 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0239 --- 0.0232 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0084 0.0045 1.0168 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9852 --- 0.9874 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0232 --- 0.0294 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0168 0.0036 0.9929 0.9916 0.9915 c 0.0000 0.0000 0.0000 0.0000 0.9874 --- 0.7628 0.7666 0.7667 i 0.0000 0.0000 0.0000 0.0000 0.0294 --- 0.2301 0.2250 0.2249 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9929 0.0032 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7628 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2301 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9916 0.0000 0.0046 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7666 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2250 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9915 0.0000 0.0000 0.0048 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7667 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2249 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9835 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7584 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2251 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7574 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2262 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.9831 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7588 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2243 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9845 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7552 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2293 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9915 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 0.2249 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 0.9929 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7628 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2301 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9836 0.9835 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7574 0.7584 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2262 0.2251 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.9845 0.9831 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7552 0.7588 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2293 0.2243 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.9831 0.9845 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7588 0.7552 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2243 0.2293 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9835 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7584 0.7574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2251 0.2262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. 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 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 0.0079 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. H t 0.0000 0.0078 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 12. H t 0.0000 0.0000 0.0083 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 13. H t 0.0000 0.0000 0.0000 0.0069 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 14. H t 0.0000 0.0000 0.0000 0.0000 0.0069 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 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 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 0.0078 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 0.0079 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 0.0032 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 0.9916 0.9915 c 0.7666 0.7667 i 0.2250 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. C 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. H 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 0.0046 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0048 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9928 3.2835 0.7093 2. C 3.9924 3.4885 0.5039 3. C 3.9857 3.4849 0.5008 4. C 3.9857 3.4849 0.5008 5. C 3.9924 3.4885 0.5039 6. C 3.9928 3.2835 0.7093 7. H 0.9929 0.7628 0.2301 8. H 0.9916 0.7666 0.2250 9. H 0.9915 0.7667 0.2249 10. H 0.9835 0.7584 0.2251 11. H 0.9836 0.7574 0.2262 12. H 0.9831 0.7588 0.2243 13. H 0.9845 0.7552 0.2293 14. H 0.9845 0.7552 0.2293 15. H 0.9831 0.7588 0.2243 16. H 0.9836 0.7574 0.2262 17. H 0.9835 0.7584 0.2251 18. H 0.9929 0.7628 0.2301 19. H 0.9916 0.7666 0.2250 20. H 0.9915 0.7667 0.2249 $NRTSTR STR ! Wgt = 88.17% 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 14 S 3 15 S 4 5 S 4 12 S 4 13 S 5 6 S 5 10 S 5 11 S 6 7 S 6 8 S 6 9 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-13362/114320/Gau-25827.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H14 gauche hexane 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= -237.084095285 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C6H14\BESSELMAN\26-Apr-2017\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C6H14 gauche hexane\\0,1\C\C,1,1.532396851\C,2,1.535397783,1,112.89258 38\C,3,1.537828227,2,114.8738388,1,-176.9855562,0\C,4,1.535397783,3,11 4.8738388,2,-67.0351066,0\C,5,1.532396851,4,112.8925838,3,-176.9855562 ,0\H,6,1.096096254,5,111.4895823,4,179.702085,0\H,6,1.097106408,5,111. 1616383,4,-60.17271495,0\H,6,1.097131734,5,111.1723315,4,59.50495041,0 \H,5,1.099767282,4,109.0578044,3,-55.08604812,0\H,5,1.097893257,4,109. 9699588,3,60.87237741,0\H,4,1.100542263,3,109.2314371,2,56.05539614,0\ H,4,1.099575708,3,108.6950281,2,171.1891303,0\H,3,1.099575708,2,108.52 49822,1,-55.11752126,0\H,3,1.100542263,2,109.2159975,1,59.91568064,0\H ,2,1.097893257,1,109.1347315,3,122.609917,0\H,2,1.099767282,1,109.4575 767,3,-121.674132,0\H,1,1.096096254,2,111.4895823,3,179.702085,0\H,1,1 .097106408,2,111.1616383,3,-60.17271495,0\H,1,1.097131734,2,111.172331 5,3,59.50495041,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-237.0840953\ RMSD=2.842e-09\Dipole=-0.0084715,0.0053477,0.0005531\Quadrupole=0.2969 764,0.3777428,-0.6747192,0.0769037,-0.0760024,-0.0244017\PG=C02 [X(C6H 14)]\\@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 0 minutes 12.8 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 26 05:40:50 2017.