Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/tmp/webmo-5066/162963/Gau-7774.inp" -scrdir="/tmp/webmo-5066/162963/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7775. 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 2-Jul-2013 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----- C7H12 ----- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 C 4 B10 3 A9 2 D8 0 H 11 B11 4 A10 3 D9 0 H 11 B12 4 A11 3 D10 0 H 11 B13 4 A12 3 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 6 D13 0 H 2 B16 1 A15 6 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.53612 B2 1.50954 B3 1.34022 B4 1.51616 B5 1.53319 B6 1.09702 B7 1.09914 B8 1.10239 B9 1.09989 B10 1.50721 B11 1.0949 B12 1.09954 B13 1.0993 B14 1.09056 B15 1.1023 B16 1.09914 B17 1.0991 B18 1.09696 A1 112.22841 A2 124.55487 A3 121.63182 A4 110.58162 A5 110.79649 A6 109.07364 A7 109.95072 A8 109.97211 A9 122.21465 A10 111.83962 A11 111.14156 A12 111.2719 A13 116.56096 A14 109.84649 A15 110.11134 A16 109.26775 A17 110.27531 D1 14.07143 D2 1.17905 D3 -44.07527 D4 -177.08454 D5 -59.92558 D6 77.22391 D7 -167.4002 D8 -178.41485 D9 1.44141 D10 122.15135 D11 -119.53872 D12 -165.75405 D13 77.98882 D14 -166.46826 D15 75.99521 D16 -166.93441 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 1.536119 3 6 0 1.397353 0.000000 2.107177 4 6 0 2.506054 0.268363 1.403656 5 6 0 2.446083 0.631335 -0.067194 6 6 0 1.031177 0.998417 -0.538978 7 1 0 0.998184 1.039077 -1.634745 8 1 0 0.778912 2.005442 -0.177905 9 1 0 2.833502 -0.212685 -0.661161 10 1 0 3.136262 1.464380 -0.265798 11 6 0 3.880476 0.219251 2.020277 12 1 0 3.844216 -0.080032 3.072860 13 1 0 4.528674 -0.491879 1.488181 14 1 0 4.379512 1.196933 1.960648 15 1 0 1.491088 -0.240046 3.166854 16 1 0 -0.550420 0.878668 1.910352 17 1 0 -0.552929 -0.871513 1.914052 18 1 0 0.251088 -1.006699 -0.362686 19 1 0 -1.002350 0.232620 -0.380131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536119 0.000000 3 C 2.528397 1.509538 0.000000 4 C 2.884888 2.523861 1.340216 0.000000 5 C 2.527137 2.992076 2.495257 1.516161 0.000000 6 C 1.533186 2.523131 2.851852 2.545991 1.535998 7 H 2.179092 3.482877 3.903972 3.478441 2.172529 8 H 2.158738 2.750705 3.102558 2.915784 2.163304 9 H 2.917380 3.591937 3.125932 2.145250 1.102389 10 H 3.471483 3.902237 3.286217 2.148184 1.099888 11 C 4.380374 3.916704 2.494297 1.507205 2.566092 12 H 4.922080 4.140770 2.631746 2.167556 3.510094 13 H 4.792235 4.555560 3.229593 2.162429 2.831604 14 H 4.945393 4.559934 3.216736 2.163868 2.858355 15 H 3.508551 2.222670 1.090561 2.097022 3.482870 16 H 2.173583 1.102302 2.145838 3.157729 3.598735 17 H 2.174594 1.099136 2.144863 3.304119 3.895890 18 H 1.099103 2.163781 2.903031 3.135382 2.754719 19 H 1.096958 2.175047 3.464013 3.935998 3.485484 6 7 8 9 10 6 C 0.000000 7 H 1.097017 0.000000 8 H 1.099141 1.761908 0.000000 9 H 2.174874 2.425525 3.061856 0.000000 10 H 2.173277 2.574155 2.420242 1.749435 0.000000 11 C 3.908374 4.726405 4.200259 2.910813 2.707460 12 H 4.703363 5.613720 4.930798 3.870665 3.746071 13 H 4.308462 4.955890 4.803453 2.751586 2.973583 14 H 4.183167 4.938132 4.265139 3.354259 2.564032 15 H 3.934272 4.993441 4.091066 4.056663 4.170703 16 H 2.918049 3.871901 2.719846 4.388013 4.320916 17 H 3.467476 4.318595 3.798283 4.305078 4.880397 18 H 2.158728 2.522199 3.063614 2.718163 3.799980 19 H 2.178741 2.495309 2.521247 3.871827 4.319539 11 12 13 14 15 11 C 0.000000 12 H 1.094905 0.000000 13 H 1.099542 1.774629 0.000000 14 H 1.099297 1.776006 1.759988 0.000000 15 H 2.689752 2.360435 3.479697 3.444246 0.000000 16 H 4.481044 4.645789 5.277672 4.940451 2.645387 17 H 4.566851 4.615644 5.113529 5.348796 2.479167 18 H 4.511532 5.056902 4.689189 5.224726 3.818770 19 H 5.440967 5.959036 5.882832 5.947570 4.361393 16 17 18 19 16 H 0.000000 17 H 1.750187 0.000000 18 H 3.060020 2.418316 0.000000 19 H 2.422381 2.585413 1.762760 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851805 -0.016333 0.345846 2 6 0 -1.197571 1.299151 -0.102642 3 6 0 0.309877 1.220932 -0.089007 4 6 0 1.011184 0.082742 0.005176 5 6 0 0.327591 -1.268334 0.082886 6 6 0 -1.156389 -1.215118 -0.309875 7 1 0 -1.653251 -2.153080 -0.032745 8 1 0 -1.238883 -1.124862 -1.402193 9 1 0 0.431873 -1.664917 1.106169 10 1 0 0.860781 -1.984432 -0.559505 11 6 0 2.517682 0.068524 0.049091 12 1 0 2.935563 1.080150 0.020722 13 1 0 2.883189 -0.423346 0.962032 14 1 0 2.935973 -0.497122 -0.795617 15 1 0 0.847916 2.166958 -0.158806 16 1 0 -1.543187 1.562674 -1.115645 17 1 0 -1.529903 2.125380 0.541563 18 1 0 -1.771065 -0.107596 1.438174 19 1 0 -2.922422 -0.009195 0.107003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4700470 2.2449609 1.6054587 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.5680073271 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 2.16D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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. 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) = -273.967994357 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18003 -10.17839 -10.17776 -10.17565 -10.17509 Alpha occ. eigenvalues -- -10.17411 -10.16859 -0.82705 -0.75739 -0.73187 Alpha occ. eigenvalues -- -0.67173 -0.61098 -0.58060 -0.49860 -0.46802 Alpha occ. eigenvalues -- -0.43892 -0.42207 -0.42079 -0.40136 -0.38512 Alpha occ. eigenvalues -- -0.36666 -0.36376 -0.35489 -0.32126 -0.30907 Alpha occ. eigenvalues -- -0.29697 -0.22437 Alpha virt. eigenvalues -- 0.03652 0.09247 0.11780 0.13156 0.13457 Alpha virt. eigenvalues -- 0.15651 0.17048 0.17225 0.17915 0.18664 Alpha virt. eigenvalues -- 0.18786 0.19834 0.20736 0.21791 0.25193 Alpha virt. eigenvalues -- 0.26702 0.27540 0.28070 0.34736 0.44720 Alpha virt. eigenvalues -- 0.51200 0.52959 0.53252 0.55146 0.56482 Alpha virt. eigenvalues -- 0.57351 0.58914 0.62210 0.64034 0.65795 Alpha virt. eigenvalues -- 0.67840 0.70669 0.72065 0.73712 0.75350 Alpha virt. eigenvalues -- 0.78665 0.79531 0.82547 0.84977 0.85482 Alpha virt. eigenvalues -- 0.86555 0.88363 0.90141 0.91026 0.91949 Alpha virt. eigenvalues -- 0.93499 0.94759 0.95142 0.96066 0.96872 Alpha virt. eigenvalues -- 0.98017 1.02901 1.11146 1.17512 1.18560 Alpha virt. eigenvalues -- 1.26974 1.38772 1.43032 1.45251 1.48773 Alpha virt. eigenvalues -- 1.50386 1.63635 1.64351 1.69297 1.75700 Alpha virt. eigenvalues -- 1.82482 1.83863 1.86686 1.89858 1.91788 Alpha virt. eigenvalues -- 1.93871 1.95320 1.96702 1.98308 2.00933 Alpha virt. eigenvalues -- 2.12719 2.14915 2.16226 2.19432 2.23670 Alpha virt. eigenvalues -- 2.27065 2.33804 2.35539 2.38440 2.40110 Alpha virt. eigenvalues -- 2.41249 2.46011 2.50176 2.57377 2.57795 Alpha virt. eigenvalues -- 2.67827 2.70292 2.72457 2.94528 3.05888 Alpha virt. eigenvalues -- 4.11692 4.19708 4.20931 4.31696 4.44418 Alpha virt. eigenvalues -- 4.49041 4.61581 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18003 -10.17839 -10.17776 -10.17565 -10.17509 1 1 C 1S -0.00029 0.00003 0.03889 0.19542 0.97287 2 2S -0.00014 -0.00032 0.00171 0.00972 0.04926 3 2PX -0.00002 -0.00017 -0.00004 0.00006 0.00015 4 2PY 0.00001 0.00009 -0.00001 0.00002 -0.00001 5 2PZ -0.00001 -0.00001 0.00004 0.00004 -0.00003 6 3S 0.00098 0.00105 0.00396 0.00038 -0.02086 7 3PX 0.00026 0.00092 0.00099 0.00052 -0.00179 8 3PY 0.00014 -0.00013 0.00207 -0.00203 0.00006 9 3PZ -0.00013 0.00011 -0.00051 -0.00059 0.00093 10 4XX -0.00003 -0.00004 -0.00054 -0.00188 -0.00861 11 4YY 0.00001 -0.00011 -0.00071 -0.00206 -0.00874 12 4ZZ -0.00003 -0.00011 -0.00047 -0.00187 -0.00863 13 4XY 0.00001 -0.00002 -0.00007 0.00007 -0.00003 14 4XZ -0.00001 0.00002 0.00006 0.00009 0.00007 15 4YZ -0.00001 0.00001 0.00008 -0.00011 0.00001 16 2 C 1S 0.00141 -0.00084 0.99221 -0.00802 -0.03831 17 2S 0.00011 0.00003 0.05029 -0.00078 -0.00220 18 2PX -0.00008 0.00003 0.00006 0.00002 0.00005 19 2PY 0.00000 0.00001 -0.00005 0.00014 0.00002 20 2PZ 0.00000 -0.00003 -0.00004 0.00008 -0.00006 21 3S -0.00095 0.00015 -0.02093 0.00222 0.00596 22 3PX -0.00002 0.00022 -0.00137 -0.00022 -0.00091 23 3PY 0.00062 0.00045 0.00139 -0.00107 -0.00220 24 3PZ -0.00012 -0.00002 -0.00015 -0.00042 0.00089 25 4XX 0.00002 0.00005 -0.00897 -0.00008 0.00015 26 4YY 0.00001 -0.00003 -0.00893 -0.00001 0.00004 27 4ZZ -0.00002 0.00003 -0.00879 -0.00008 0.00022 28 4XY 0.00000 0.00004 0.00000 -0.00005 -0.00014 29 4XZ 0.00000 -0.00001 0.00001 -0.00002 0.00008 30 4YZ 0.00001 0.00002 0.00008 0.00003 0.00007 31 3 C 1S 0.03590 -0.00319 0.01307 -0.00028 -0.00078 32 2S 0.00113 -0.00024 0.00033 -0.00008 -0.00008 33 2PX -0.00017 -0.00004 0.00018 0.00008 0.00008 34 2PY 0.00034 0.00004 0.00002 0.00008 0.00001 35 2PZ -0.00003 -0.00001 -0.00001 0.00005 -0.00004 36 3S 0.00611 -0.00013 0.00571 -0.00037 -0.00140 37 3PX 0.00109 0.00131 -0.00343 0.00002 -0.00019 38 3PY -0.00270 0.00037 -0.00049 -0.00001 0.00058 39 3PZ 0.00022 0.00002 0.00006 0.00000 -0.00001 40 4XX -0.00060 0.00015 -0.00054 -0.00001 0.00004 41 4YY -0.00063 0.00007 -0.00024 -0.00002 0.00003 42 4ZZ -0.00051 -0.00002 -0.00031 -0.00006 -0.00001 43 4XY 0.00004 -0.00004 0.00007 -0.00003 0.00005 44 4XZ -0.00001 0.00002 -0.00001 -0.00001 -0.00003 45 4YZ 0.00001 -0.00001 0.00000 0.00001 -0.00006 46 4 C 1S 0.98939 -0.07152 -0.00193 0.00121 0.00012 47 2S 0.04920 -0.00381 -0.00014 0.00003 -0.00004 48 2PX 0.00006 0.00014 0.00004 0.00012 0.00008 49 2PY -0.00006 0.00019 -0.00007 0.00005 0.00000 50 2PZ 0.00002 0.00001 0.00001 0.00003 -0.00007 51 3S -0.01659 0.00603 -0.00051 -0.00120 0.00063 52 3PX 0.00094 -0.00302 0.00041 -0.00062 -0.00069 53 3PY -0.00117 -0.00372 0.00032 0.00039 0.00062 54 3PZ 0.00010 0.00011 -0.00002 -0.00016 0.00006 55 4XX -0.00912 0.00049 0.00001 0.00000 -0.00007 56 4YY -0.00901 0.00027 0.00010 0.00002 0.00002 57 4ZZ -0.00933 0.00051 -0.00002 -0.00004 -0.00005 58 4XY -0.00018 -0.00007 0.00002 0.00000 -0.00004 59 4XZ 0.00001 0.00000 0.00000 0.00004 -0.00001 60 4YZ -0.00004 0.00002 -0.00002 -0.00001 0.00001 61 5 C 1S 0.07141 0.98980 0.00077 -0.03689 0.00723 62 2S 0.00348 0.05030 0.00013 -0.00227 0.00011 63 2PX -0.00007 0.00000 0.00002 0.00012 0.00011 64 2PY -0.00024 0.00005 0.00001 0.00001 -0.00007 65 2PZ 0.00007 0.00004 0.00003 0.00003 -0.00010 66 3S 0.00191 -0.02197 -0.00034 0.00659 -0.00019 67 3PX 0.00024 0.00029 0.00040 -0.00250 0.00010 68 3PY 0.00165 -0.00226 -0.00019 0.00039 0.00022 69 3PZ -0.00037 0.00022 0.00000 -0.00060 0.00064 70 4XX -0.00087 -0.00890 0.00000 -0.00005 -0.00003 71 4YY -0.00103 -0.00892 -0.00001 0.00017 -0.00012 72 4ZZ -0.00069 -0.00875 0.00001 0.00017 -0.00016 73 4XY -0.00020 -0.00002 0.00006 -0.00003 -0.00004 74 4XZ 0.00001 -0.00006 -0.00001 -0.00008 0.00002 75 4YZ 0.00002 0.00004 0.00002 -0.00002 0.00004 76 6 C 1S 0.00155 0.03733 0.00021 0.97290 -0.19564 77 2S 0.00005 0.00164 -0.00032 0.04923 -0.01007 78 2PX -0.00008 -0.00001 0.00000 0.00009 0.00002 79 2PY -0.00005 -0.00003 -0.00019 0.00014 -0.00002 80 2PZ 0.00002 -0.00004 0.00001 0.00000 -0.00005 81 3S -0.00061 0.00404 0.00110 -0.01922 0.00840 82 3PX 0.00012 0.00228 0.00032 -0.00143 -0.00107 83 3PY -0.00003 -0.00009 0.00089 -0.00102 0.00192 84 3PZ -0.00021 0.00044 -0.00012 -0.00056 0.00093 85 4XX -0.00002 -0.00071 -0.00011 -0.00881 0.00156 86 4YY 0.00001 -0.00052 -0.00004 -0.00871 0.00151 87 4ZZ -0.00002 -0.00045 -0.00011 -0.00867 0.00161 88 4XY 0.00002 0.00004 0.00002 0.00008 0.00010 89 4XZ 0.00001 -0.00009 -0.00002 -0.00001 0.00007 90 4YZ -0.00003 -0.00001 -0.00001 -0.00011 -0.00010 91 7 H 1S 0.00003 -0.00013 0.00000 -0.00001 -0.00015 92 2S 0.00025 -0.00005 0.00056 0.00244 -0.00070 93 8 H 1S -0.00005 -0.00021 -0.00014 0.00010 -0.00018 94 2S 0.00004 0.00016 -0.00017 0.00288 -0.00058 95 9 H 1S -0.00016 0.00015 0.00004 -0.00023 -0.00002 96 2S 0.00075 0.00291 -0.00001 -0.00012 -0.00049 97 10 H 1S -0.00010 0.00010 0.00000 -0.00016 0.00001 98 2S 0.00035 0.00267 -0.00010 -0.00021 0.00051 99 11 C 1S 0.02075 -0.00298 -0.00020 -0.00047 -0.00035 100 2S 0.00092 -0.00042 -0.00009 -0.00018 -0.00007 101 2PX 0.00028 0.00000 0.00003 -0.00002 -0.00002 102 2PY -0.00006 0.00011 -0.00002 0.00003 -0.00001 103 2PZ 0.00001 0.00000 0.00001 -0.00002 0.00003 104 3S 0.00261 0.00162 0.00017 0.00115 0.00047 105 3PX -0.00152 -0.00043 -0.00021 -0.00055 -0.00018 106 3PY 0.00063 0.00006 0.00013 -0.00032 -0.00010 107 3PZ -0.00005 -0.00004 -0.00004 0.00012 -0.00017 108 4XX -0.00071 0.00003 0.00000 0.00001 0.00002 109 4YY -0.00030 0.00000 -0.00001 -0.00006 -0.00001 110 4ZZ -0.00024 -0.00009 -0.00006 -0.00003 -0.00001 111 4XY -0.00004 -0.00006 -0.00001 0.00002 0.00002 112 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 114 12 H 1S -0.00010 -0.00005 -0.00006 -0.00001 0.00000 115 2S -0.00034 0.00005 0.00010 0.00010 0.00000 116 13 H 1S -0.00014 -0.00005 0.00001 -0.00010 0.00000 117 2S 0.00041 -0.00021 0.00003 -0.00007 0.00005 118 14 H 1S -0.00014 -0.00004 0.00000 -0.00004 -0.00002 119 2S 0.00045 -0.00032 0.00001 -0.00005 -0.00012 120 15 H 1S -0.00007 -0.00008 -0.00008 0.00001 -0.00001 121 2S 0.00019 -0.00026 0.00032 0.00010 0.00012 122 16 H 1S 0.00003 0.00003 0.00012 -0.00012 -0.00020 123 2S 0.00000 -0.00002 0.00291 -0.00053 0.00007 124 17 H 1S 0.00002 -0.00001 0.00007 -0.00005 -0.00016 125 2S 0.00002 -0.00012 0.00263 0.00044 -0.00036 126 18 H 1S -0.00006 -0.00014 -0.00021 -0.00014 0.00016 127 2S -0.00001 -0.00018 0.00017 0.00056 0.00287 128 19 H 1S -0.00002 0.00000 -0.00013 -0.00014 0.00005 129 2S 0.00000 0.00057 -0.00001 0.00031 0.00254 6 7 8 9 10 O O O O O Eigenvalues -- -10.17411 -10.16859 -0.82705 -0.75739 -0.73187 1 1 C 1S 0.00043 0.00032 -0.07931 0.10716 0.00767 2 2S -0.00002 -0.00001 0.14772 -0.20370 -0.01431 3 2PX -0.00004 -0.00011 0.03509 -0.01518 0.00156 4 2PY 0.00000 -0.00006 0.00063 -0.00169 -0.08778 5 2PZ 0.00001 -0.00003 -0.01769 0.01693 -0.00384 6 3S 0.00002 -0.00122 0.11202 -0.16960 -0.01297 7 3PX 0.00009 0.00007 0.00702 -0.00200 -0.00040 8 3PY 0.00009 -0.00015 0.00008 0.00026 -0.02009 9 3PZ -0.00003 0.00042 -0.00142 0.00076 -0.00190 10 4XX -0.00001 0.00005 0.00054 0.00075 0.00028 11 4YY -0.00002 0.00000 0.00129 -0.00027 -0.00087 12 4ZZ -0.00003 -0.00001 -0.00166 0.00093 0.00097 13 4XY 0.00001 0.00000 -0.00005 0.00005 -0.00823 14 4XZ 0.00000 0.00002 -0.00173 0.00061 -0.00055 15 4YZ 0.00000 -0.00002 0.00023 -0.00006 0.00556 16 2 C 1S 0.00013 -0.01342 -0.07944 0.07004 0.11173 17 2S -0.00007 -0.00090 0.14851 -0.13469 -0.21489 18 2PX -0.00001 -0.00022 0.02239 0.03524 -0.03706 19 2PY 0.00000 0.00007 -0.03247 0.03427 -0.01512 20 2PZ 0.00000 -0.00005 0.00624 -0.00970 -0.00107 21 3S 0.00036 0.00463 0.11512 -0.10588 -0.18837 22 3PX 0.00028 0.00196 0.00384 0.01111 -0.00689 23 3PY 0.00004 -0.00119 -0.00516 0.00604 -0.00646 24 3PZ -0.00003 0.00031 -0.00056 -0.00081 0.00224 25 4XX 0.00001 -0.00037 0.00201 0.00490 -0.00259 26 4YY -0.00003 0.00000 0.00114 -0.00416 0.00395 27 4ZZ -0.00004 0.00004 -0.00272 0.00022 0.00102 28 4XY -0.00001 -0.00006 -0.00018 -0.00296 0.00176 29 4XZ 0.00000 0.00001 -0.00015 0.00073 -0.00045 30 4YZ 0.00000 -0.00001 -0.00101 0.00147 -0.00101 31 3 C 1S -0.00203 0.99206 -0.09146 -0.03567 0.10134 32 2S -0.00023 0.04954 0.17302 0.06859 -0.19598 33 2PX -0.00010 -0.00016 -0.00507 0.08231 0.03724 34 2PY -0.00002 -0.00010 -0.05172 -0.04387 -0.00899 35 2PZ 0.00000 0.00000 0.00442 0.00339 -0.00023 36 3S 0.00007 -0.01708 0.12022 0.06023 -0.14299 37 3PX 0.00015 0.00106 0.00201 0.02124 0.00435 38 3PY -0.00035 0.00299 -0.00516 -0.01091 -0.01233 39 3PZ 0.00004 -0.00025 0.00042 0.00098 0.00025 40 4XX -0.00002 -0.00923 0.00271 -0.00461 -0.00625 41 4YY 0.00012 -0.00914 0.00289 0.00444 0.00193 42 4ZZ -0.00007 -0.00949 -0.00982 -0.00363 0.01005 43 4XY 0.00000 -0.00015 -0.00192 -0.00449 -0.00022 44 4XZ 0.00000 0.00002 0.00017 0.00051 -0.00001 45 4YZ -0.00002 -0.00003 -0.00115 -0.00078 0.00085 46 4 C 1S -0.02105 -0.03658 -0.10564 -0.10722 0.01056 47 2S -0.00120 -0.00245 0.20286 0.20976 -0.02150 48 2PX -0.00025 0.00026 -0.03354 0.05089 0.00689 49 2PY -0.00005 -0.00032 0.00794 0.01331 -0.10960 50 2PZ -0.00001 0.00002 -0.00135 0.00083 0.00611 51 3S 0.00405 0.00717 0.12170 0.13198 -0.01695 52 3PX 0.00317 -0.00332 -0.00009 0.01332 0.00479 53 3PY 0.00046 0.00211 -0.00939 -0.01352 -0.01853 54 3PZ 0.00001 -0.00021 0.00088 0.00109 0.00096 55 4XX -0.00021 0.00008 0.00135 0.00278 -0.00012 56 4YY 0.00003 0.00000 0.00262 -0.00125 0.00263 57 4ZZ 0.00007 0.00017 -0.01097 -0.01043 0.00090 58 4XY 0.00001 0.00001 -0.00039 -0.00088 0.00900 59 4XZ -0.00001 0.00000 0.00042 0.00052 -0.00049 60 4YZ 0.00001 0.00002 -0.00102 -0.00081 0.00016 61 5 C 1S 0.00136 0.00058 -0.09015 -0.02451 -0.11166 62 2S -0.00016 0.00003 0.16845 0.04690 0.21533 63 2PX -0.00013 -0.00001 -0.01213 0.06544 -0.03508 64 2PY 0.00001 -0.00007 0.03883 0.03089 -0.02035 65 2PZ -0.00003 0.00000 -0.00663 0.00380 -0.00850 66 3S 0.00087 -0.00135 0.12865 0.03649 0.18562 67 3PX 0.00081 0.00045 -0.00369 0.01361 -0.00322 68 3PY 0.00030 -0.00054 0.00627 0.00581 -0.00851 69 3PZ 0.00026 0.00013 0.00071 0.00193 -0.00013 70 4XX -0.00010 0.00005 0.00137 -0.00462 0.00290 71 4YY 0.00000 0.00005 0.00219 0.00513 -0.00526 72 4ZZ -0.00012 -0.00002 -0.00299 -0.00067 0.00018 73 4XY 0.00001 0.00003 0.00088 0.00449 -0.00194 74 4XZ -0.00003 -0.00001 0.00073 -0.00187 0.00104 75 4YZ 0.00000 0.00000 -0.00051 -0.00015 0.00044 76 6 C 1S 0.00041 0.00015 -0.08223 0.07005 -0.10251 77 2S -0.00012 -0.00009 0.15313 -0.13361 0.19663 78 2PX 0.00000 0.00000 0.02182 0.03535 0.04471 79 2PY -0.00001 -0.00001 0.02930 -0.03372 -0.02443 80 2PZ -0.00002 0.00001 0.01663 -0.01362 0.00820 81 3S 0.00082 0.00092 0.11554 -0.10933 0.16978 82 3PX 0.00039 0.00019 0.00389 0.00856 0.00909 83 3PY 0.00008 0.00013 0.00636 -0.00600 -0.00913 84 3PZ 0.00014 0.00008 0.00074 -0.00110 0.00008 85 4XX 0.00000 0.00001 0.00156 0.00437 0.00321 86 4YY -0.00004 -0.00003 0.00047 -0.00339 -0.00419 87 4ZZ -0.00006 -0.00003 -0.00187 0.00005 -0.00094 88 4XY 0.00001 -0.00002 -0.00026 0.00235 0.00176 89 4XZ 0.00001 0.00001 0.00071 0.00223 0.00232 90 4YZ 0.00001 0.00001 0.00146 -0.00212 -0.00193 91 7 H 1S -0.00004 -0.00002 0.03657 -0.03987 0.06603 92 2S 0.00006 -0.00005 0.00533 -0.00793 0.01448 93 8 H 1S -0.00001 -0.00005 0.04148 -0.04003 0.05903 94 2S -0.00004 -0.00003 0.00425 -0.00780 0.01189 95 9 H 1S -0.00005 0.00005 0.04386 0.01464 0.06932 96 2S -0.00037 -0.00004 0.00421 0.00166 0.01547 97 10 H 1S -0.00010 0.00004 0.04237 0.01913 0.07149 98 2S -0.00011 -0.00001 0.00562 0.00551 0.01598 99 11 C 1S 0.99270 0.00123 -0.04852 -0.10997 0.00494 100 2S 0.05011 -0.00009 0.09079 0.20893 -0.00887 101 2PX -0.00001 -0.00003 -0.03598 -0.04445 0.00209 102 2PY -0.00009 -0.00001 -0.00017 -0.00011 -0.01626 103 2PZ 0.00001 0.00000 -0.00092 -0.00109 0.00091 104 3S -0.01795 0.00096 0.06983 0.18155 -0.01137 105 3PX 0.00131 -0.00037 -0.00515 -0.00641 0.00140 106 3PY 0.00016 -0.00020 0.00133 0.00203 -0.00569 107 3PZ 0.00004 0.00002 -0.00047 -0.00027 0.00046 108 4XX -0.00921 0.00007 0.00452 0.00377 -0.00048 109 4YY -0.00910 0.00000 -0.00102 -0.00065 -0.00025 110 4ZZ -0.00910 -0.00005 -0.00174 -0.00183 0.00060 111 4XY 0.00003 0.00000 -0.00026 -0.00036 0.00151 112 4XZ -0.00001 0.00001 0.00022 0.00019 -0.00011 113 4YZ 0.00000 0.00000 -0.00004 -0.00009 0.00010 114 12 H 1S -0.00003 -0.00002 0.02343 0.06228 -0.00878 115 2S 0.00263 0.00001 0.00334 0.01181 -0.00343 116 13 H 1S 0.00000 -0.00002 0.02374 0.06242 0.00055 117 2S 0.00277 -0.00006 0.00297 0.01198 0.00108 118 14 H 1S 0.00000 -0.00002 0.02357 0.06226 0.00034 119 2S 0.00279 -0.00003 0.00301 0.01195 0.00171 120 15 H 1S -0.00002 -0.00039 0.03758 0.02310 -0.06175 121 2S -0.00002 0.00139 0.00379 0.00653 -0.01285 122 16 H 1S -0.00001 -0.00021 0.03788 -0.04084 -0.06698 123 2S -0.00004 0.00052 0.00317 -0.00874 -0.01226 124 17 H 1S -0.00001 -0.00012 0.03588 -0.03990 -0.07111 125 2S 0.00000 0.00026 0.00387 -0.00839 -0.01579 126 18 H 1S 0.00000 -0.00004 0.04011 -0.05942 -0.00306 127 2S 0.00000 -0.00005 0.00436 -0.01031 0.00079 128 19 H 1S 0.00000 0.00006 0.03502 -0.06199 -0.00526 129 2S 0.00010 0.00038 0.00484 -0.01243 -0.00188 11 12 13 14 15 O O O O O Eigenvalues -- -0.67173 -0.61098 -0.58060 -0.49860 -0.46802 1 1 C 1S -0.08914 0.01956 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-0.00731 72 4ZZ -0.00014 -0.00684 0.00488 0.00128 -0.00239 73 4XY 0.01135 -0.00151 -0.00609 -0.00299 -0.00001 74 4XZ 0.00426 -0.00295 0.00236 0.00463 0.00212 75 4YZ -0.00459 0.00716 -0.00209 0.00534 -0.00231 76 6 C 1S -0.02997 -0.00630 0.00910 0.00115 -0.01997 77 2S 0.06252 0.01230 -0.01711 -0.00431 0.04432 78 2PX -0.06966 0.11255 0.12033 0.04038 0.08531 79 2PY -0.14840 -0.08183 -0.01334 0.05153 0.24052 80 2PZ 0.11855 -0.07663 0.02067 -0.19419 0.01919 81 3S 0.07794 0.02044 -0.03974 0.01023 0.07361 82 3PX -0.03583 0.04492 0.04553 0.01836 0.04060 83 3PY -0.06707 -0.03787 0.00210 0.01572 0.08931 84 3PZ 0.05197 -0.03642 0.00614 -0.09629 0.02526 85 4XX -0.00502 0.00125 0.00387 -0.00147 -0.00209 86 4YY 0.00470 -0.00408 -0.00101 -0.00595 -0.00597 87 4ZZ -0.00224 0.00327 -0.00292 0.00925 0.00340 88 4XY 0.01039 0.00348 -0.00310 -0.00342 -0.00589 89 4XZ 0.00098 -0.00274 0.00493 0.00163 0.00257 90 4YZ -0.00271 0.00070 -0.00174 -0.00008 0.00713 91 7 H 1S 0.14069 0.00523 -0.03163 -0.07315 -0.13638 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0.67391 13 4XY 0.04785 -0.08330 0.08688 -0.00765 14 4XZ 0.00631 -0.04283 -0.02263 -0.04165 15 4YZ -0.04920 0.09541 -0.07911 0.01347 16 2 C 1S -0.16102 0.08963 -0.31713 -0.18834 17 2S 0.90726 -0.39169 1.54897 1.03758 18 2PX -0.06807 0.06329 -0.02438 -0.05219 19 2PY 0.01131 -0.00446 0.08205 0.03804 20 2PZ 0.00305 -0.01814 -0.01263 -0.02756 21 3S 0.75548 -0.63295 2.70673 1.84058 22 3PX 0.05866 -0.19830 0.09214 0.12160 23 3PY 0.04857 0.07238 -0.36946 -0.21514 24 3PZ -0.05262 0.08799 0.02900 0.10891 25 4XX -0.71142 0.43999 -1.24911 -0.86818 26 4YY -0.55839 0.22443 -1.22785 -0.78438 27 4ZZ -0.61476 0.30371 -1.14414 -0.66490 28 4XY 0.02095 -0.02541 -0.10406 -0.06022 29 4XZ -0.01529 0.03090 0.03144 0.02981 30 4YZ -0.01341 0.02806 0.04320 0.02751 31 3 C 1S 0.09840 -0.16972 0.07737 0.18025 32 2S -0.64123 0.95064 -0.47719 -1.00734 33 2PX -0.04940 -0.03256 -0.08240 0.03192 34 2PY 0.04573 0.16586 0.04076 -0.18399 35 2PZ 0.00201 -0.02450 -0.00119 0.00740 36 3S -0.33996 1.42052 -0.85325 -1.83180 37 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0.06167 -0.27891 0.21634 62 2S -1.24312 -0.28170 1.31956 -1.19779 63 2PX 0.00197 -0.05454 0.04395 -0.01388 64 2PY 0.01794 -0.04526 -0.06525 0.07352 65 2PZ 0.01241 -0.01300 0.00284 -0.03211 66 3S -1.61222 -0.67049 2.39776 -2.08796 67 3PX -0.15719 0.12333 -0.18309 0.14905 68 3PY -0.11830 0.06768 0.29066 -0.23335 69 3PZ -0.07437 0.05933 0.01148 0.11534 70 4XX 0.92075 0.33788 -1.10209 0.97539 71 4YY 0.90210 0.10006 -1.04701 0.93100 72 4ZZ 0.97191 0.23735 -0.99325 0.75990 73 4XY 0.00659 -0.07551 -0.07753 0.08765 74 4XZ 0.00042 0.05777 -0.02115 0.03090 75 4YZ -0.00646 0.02252 0.00642 0.00293 76 6 C 1S 0.09043 -0.31908 0.12555 -0.20105 77 2S -0.41883 1.67988 -0.54370 1.07862 78 2PX -0.04289 -0.01933 0.05569 -0.02688 79 2PY 0.03182 -0.08191 0.01943 -0.02689 80 2PZ 0.01096 -0.03778 0.00266 -0.04230 81 3S -0.58297 2.32223 -0.97977 1.97608 82 3PX 0.11516 0.03904 -0.34794 0.12037 83 3PY -0.12633 0.24850 -0.03740 0.10321 84 3PZ -0.06603 0.03625 0.02597 0.12551 85 4XX 0.23173 -1.27342 0.56294 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2PZ 0.70964 21 3S 0.59216 22 3PX 0.27499 23 3PY 0.28750 24 3PZ 0.32522 25 4XX -0.00169 26 4YY 0.00068 27 4ZZ 0.00509 28 4XY 0.00730 29 4XZ 0.00691 30 4YZ 0.00878 31 3 C 1S 1.99186 32 2S 0.70393 33 2PX 0.72413 34 2PY 0.75035 35 2PZ 0.58260 36 3S 0.52762 37 3PX 0.19591 38 3PY 0.23025 39 3PZ 0.45549 40 4XX 0.00202 41 4YY 0.00895 42 4ZZ -0.02428 43 4XY 0.01324 44 4XZ 0.00456 45 4YZ 0.00391 46 4 C 1S 1.99192 47 2S 0.71051 48 2PX 0.72415 49 2PY 0.74964 50 2PZ 0.57113 51 3S 0.45345 52 3PX 0.11343 53 3PY 0.10899 54 3PZ 0.38608 55 4XX 0.00203 56 4YY 0.00124 57 4ZZ -0.02319 58 4XY 0.01279 59 4XZ 0.00504 60 4YZ 0.00706 61 5 C 1S 1.99216 62 2S 0.67971 63 2PX 0.70035 64 2PY 0.70158 65 2PZ 0.70990 66 3S 0.60119 67 3PX 0.26734 68 3PY 0.30871 69 3PZ 0.33267 70 4XX -0.00266 71 4YY -0.00066 72 4ZZ 0.00544 73 4XY 0.00982 74 4XZ 0.00577 75 4YZ 0.00915 76 6 C 1S 1.99212 77 2S 0.67944 78 2PX 0.68931 79 2PY 0.70628 80 2PZ 0.70827 81 3S 0.59538 82 3PX 0.26263 83 3PY 0.28750 84 3PZ 0.31614 85 4XX -0.00309 86 4YY 0.00313 87 4ZZ 0.00752 88 4XY 0.00952 89 4XZ 0.00461 90 4YZ 0.00401 91 7 H 1S 0.53209 92 2S 0.33929 93 8 H 1S 0.53067 94 2S 0.33460 95 9 H 1S 0.52784 96 2S 0.33212 97 10 H 1S 0.52942 98 2S 0.33538 99 11 C 1S 1.99189 100 2S 0.67772 101 2PX 0.70036 102 2PY 0.72109 103 2PZ 0.71130 104 3S 0.64405 105 3PX 0.31007 106 3PY 0.36855 107 3PZ 0.35861 108 4XX -0.00154 109 4YY 0.00520 110 4ZZ 0.00403 111 4XY 0.00722 112 4XZ 0.00718 113 4YZ 0.00690 114 12 H 1S 0.52687 115 2S 0.32326 116 13 H 1S 0.52414 117 2S 0.32722 118 14 H 1S 0.52462 119 2S 0.32702 120 15 H 1S 0.53387 121 2S 0.35731 122 16 H 1S 0.52800 123 2S 0.33180 124 17 H 1S 0.52972 125 2S 0.33328 126 18 H 1S 0.53068 127 2S 0.33533 128 19 H 1S 0.53210 129 2S 0.33919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996104 0.375164 -0.039862 -0.013848 -0.037559 0.375819 2 C 0.375164 5.047647 0.355983 -0.023948 -0.031616 -0.039371 3 C -0.039862 0.355983 4.943981 0.727364 -0.043090 -0.014117 4 C -0.013848 -0.023948 0.727364 4.610489 0.377370 -0.027888 5 C -0.037559 -0.031616 -0.043090 0.377370 5.110589 0.360557 6 C 0.375819 -0.039371 -0.014117 -0.027888 0.360557 5.002008 7 H -0.034028 0.004657 0.000535 0.003680 -0.031304 0.367315 8 H -0.043321 -0.003857 0.000629 -0.002801 -0.039680 0.377754 9 H -0.005904 0.001176 -0.003211 -0.032757 0.354494 -0.030426 10 H 0.005436 0.000091 0.002101 -0.039609 0.365906 -0.034516 11 C -0.000062 0.007657 -0.039822 0.366037 -0.078185 0.004610 12 H 0.000017 -0.000001 -0.004227 -0.027713 0.004733 -0.000167 13 H -0.000041 -0.000116 -0.000946 -0.033691 -0.000981 0.000162 14 H 0.000048 -0.000240 -0.000608 -0.030184 -0.001301 -0.000194 15 H 0.004603 -0.057467 0.350670 -0.036363 0.007951 -0.000237 16 H -0.031759 0.360010 -0.034049 -0.004068 0.001211 -0.005912 17 H -0.034523 0.367744 -0.033468 0.001554 0.000068 0.005564 18 H 0.377799 -0.040110 -0.001563 0.000175 -0.003409 -0.044106 19 H 0.368293 -0.032278 0.004242 0.000470 0.004727 -0.034072 7 8 9 10 11 12 1 C -0.034028 -0.043321 -0.005904 0.005436 -0.000062 0.000017 2 C 0.004657 -0.003857 0.001176 0.000091 0.007657 -0.000001 3 C 0.000535 0.000629 -0.003211 0.002101 -0.039822 -0.004227 4 C 0.003680 -0.002801 -0.032757 -0.039609 0.366037 -0.027713 5 C -0.031304 -0.039680 0.354494 0.365906 -0.078185 0.004733 6 C 0.367315 0.377754 -0.030426 -0.034516 0.004610 -0.000167 7 H 0.611822 -0.037484 -0.005230 -0.001284 -0.000144 0.000003 8 H -0.037484 0.608508 0.005597 -0.005737 -0.000026 -0.000001 9 H -0.005230 0.005597 0.612464 -0.041768 -0.000221 -0.000161 10 H -0.001284 -0.005737 -0.041768 0.613727 -0.003970 0.000044 11 C -0.000144 -0.000026 -0.000221 -0.003970 5.187830 0.361454 12 H 0.000003 -0.000001 -0.000161 0.000044 0.361454 0.564266 13 H 0.000007 0.000003 0.003538 -0.000849 0.364381 -0.028543 14 H -0.000008 0.000005 -0.000548 0.005333 0.359419 -0.027792 15 H 0.000012 -0.000067 -0.000227 -0.000168 -0.015896 0.008224 16 H -0.000149 0.003342 -0.000066 0.000106 -0.000213 -0.000001 17 H -0.000142 0.000064 0.000097 -0.000006 -0.000144 -0.000010 18 H -0.003729 0.006039 0.003261 0.000095 -0.000095 0.000000 19 H -0.003154 -0.003694 -0.000149 -0.000137 0.000005 0.000000 13 14 15 16 17 18 1 C -0.000041 0.000048 0.004603 -0.031759 -0.034523 0.377799 2 C -0.000116 -0.000240 -0.057467 0.360010 0.367744 -0.040110 3 C -0.000946 -0.000608 0.350670 -0.034049 -0.033468 -0.001563 4 C -0.033691 -0.030184 -0.036363 -0.004068 0.001554 0.000175 5 C -0.000981 -0.001301 0.007951 0.001211 0.000068 -0.003409 6 C 0.000162 -0.000194 -0.000237 -0.005912 0.005564 -0.044106 7 H 0.000007 -0.000008 0.000012 -0.000149 -0.000142 -0.003729 8 H 0.000003 0.000005 -0.000067 0.003342 0.000064 0.006039 9 H 0.003538 -0.000548 -0.000227 -0.000066 0.000097 0.003261 10 H -0.000849 0.005333 -0.000168 0.000106 -0.000006 0.000095 11 C 0.364381 0.359419 -0.015896 -0.000213 -0.000144 -0.000095 12 H -0.028543 -0.027792 0.008224 -0.000001 -0.000010 0.000000 13 H 0.587308 -0.039005 0.000134 -0.000007 0.000015 -0.000010 14 H -0.039005 0.586403 0.000283 0.000029 -0.000003 0.000003 15 H 0.000134 0.000283 0.631621 0.001530 -0.003246 -0.000033 16 H -0.000007 0.000029 0.001530 0.610784 -0.041373 0.005669 17 H 0.000015 -0.000003 -0.003246 -0.041373 0.607874 -0.006123 18 H -0.000010 0.000003 -0.000033 0.005669 -0.006123 0.609392 19 H -0.000001 0.000000 -0.000143 -0.005292 -0.000941 -0.037246 19 1 C 0.368293 2 C -0.032278 3 C 0.004242 4 C 0.000470 5 C 0.004727 6 C -0.034072 7 H -0.003154 8 H -0.003694 9 H -0.000149 10 H -0.000137 11 C 0.000005 12 H 0.000000 13 H -0.000001 14 H 0.000000 15 H -0.000143 16 H -0.005292 17 H -0.000941 18 H -0.037246 19 H 0.610656 Mulliken charges: 1 1 C -0.262377 2 C -0.291125 3 C -0.170541 4 C 0.185731 5 C -0.320483 6 C -0.262784 7 H 0.128624 8 H 0.134726 9 H 0.140039 10 H 0.135206 11 C -0.512615 12 H 0.149874 13 H 0.148640 14 H 0.148360 15 H 0.108817 16 H 0.140207 17 H 0.137000 18 H 0.133990 19 H 0.128712 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000325 2 C -0.013918 3 C -0.061724 4 C 0.185731 5 C -0.045239 6 C 0.000567 11 C -0.065742 Electronic spatial extent (au): = 827.9473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0448 Y= -0.2088 Z= 0.0242 Tot= 0.2149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9585 YY= -43.8486 ZZ= -45.2631 XY= -0.3641 XZ= 0.0986 YZ= -0.1659 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3982 YY= 0.5081 ZZ= -0.9064 XY= -0.3641 XZ= 0.0986 YZ= -0.1659 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2340 YYY= 2.0556 ZZZ= 0.3104 XYY= 0.7271 XXY= 0.2977 XXZ= -0.5122 XZZ= -0.6926 YZZ= -1.5718 YYZ= 0.1817 XYZ= 0.2055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -692.4925 YYYY= -352.5024 ZZZZ= -92.1499 XXXY= 0.8827 XXXZ= 1.1730 YYYX= 3.0533 YYYZ= 0.3157 ZZZX= 1.0411 ZZZY= -0.6889 XXYY= -171.7472 XXZZ= -129.8445 YYZZ= -75.4420 XXYZ= 0.0038 YYXZ= -1.9167 ZZXY= -3.2203 N-N= 3.055680073271D+02 E-N=-1.244179764223D+03 KE= 2.711881442400D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.180032 15.881404 2 O -10.178386 15.885243 3 O -10.177764 15.884841 4 O -10.175648 15.884570 5 O -10.175092 15.886318 6 O -10.174106 15.882173 7 O -10.168594 15.881291 8 O -0.827051 1.360191 9 O -0.757389 1.407712 10 O -0.731869 1.423848 11 O -0.671730 1.424550 12 O -0.610983 1.393594 13 O -0.580600 1.343272 14 O -0.498603 1.109335 15 O -0.468023 0.990861 16 O -0.438921 1.077635 17 O -0.422072 0.977934 18 O -0.420794 1.114370 19 O -0.401360 0.980313 20 O -0.385124 1.223430 21 O -0.366659 1.234669 22 O -0.363758 1.080658 23 O -0.354887 1.252922 24 O -0.321258 1.115540 25 O -0.309070 1.373313 26 O -0.296967 1.377700 27 O -0.224366 1.146383 28 V 0.036523 1.297538 29 V 0.092474 0.913848 30 V 0.117797 0.969165 31 V 0.131564 0.881607 32 V 0.134571 0.906769 33 V 0.156512 1.054353 34 V 0.170483 0.963770 35 V 0.172254 1.145192 36 V 0.179151 1.115650 37 V 0.186641 1.102370 38 V 0.187857 1.073680 39 V 0.198342 1.124366 40 V 0.207360 1.084182 41 V 0.217910 1.522266 42 V 0.251928 1.492638 43 V 0.267019 1.581039 44 V 0.275400 1.582086 45 V 0.280695 1.596846 46 V 0.347359 1.476296 47 V 0.447199 1.465164 48 V 0.512005 1.845702 49 V 0.529585 1.856652 50 V 0.532517 1.844927 51 V 0.551462 1.774277 52 V 0.564824 1.782808 53 V 0.573509 2.105590 54 V 0.589140 1.962336 55 V 0.622097 2.300342 56 V 0.640343 2.386328 57 V 0.657954 2.587716 58 V 0.678396 2.301631 59 V 0.706694 2.459873 60 V 0.720653 2.230169 61 V 0.737121 2.279348 62 V 0.753499 2.386549 63 V 0.786646 2.216377 64 V 0.795306 2.447226 65 V 0.825467 2.424649 66 V 0.849767 2.644120 67 V 0.854820 2.671954 68 V 0.865547 2.616637 69 V 0.883634 2.494842 70 V 0.901411 2.528346 71 V 0.910262 2.590632 72 V 0.919487 2.474034 73 V 0.934993 2.398868 74 V 0.947586 2.467059 75 V 0.951420 2.541082 76 V 0.960658 2.624321 77 V 0.968723 2.701744 78 V 0.980168 2.708375 79 V 1.029011 2.136851 80 V 1.111456 2.094462 81 V 1.175122 2.363036 82 V 1.185596 2.359410 83 V 1.269740 2.427627 84 V 1.387722 2.501036 85 V 1.430325 2.542604 86 V 1.452505 2.580994 87 V 1.487726 2.547167 88 V 1.503861 2.605550 89 V 1.636346 2.753714 90 V 1.643514 2.809417 91 V 1.692972 2.783062 92 V 1.756998 3.082816 93 V 1.824823 3.048826 94 V 1.838628 3.118750 95 V 1.866855 3.186332 96 V 1.898576 3.212758 97 V 1.917880 3.184811 98 V 1.938708 3.194379 99 V 1.953201 3.157495 100 V 1.967024 3.229609 101 V 1.983085 3.279748 102 V 2.009325 3.374278 103 V 2.127188 3.435478 104 V 2.149150 3.537851 105 V 2.162259 3.510086 106 V 2.194319 3.603598 107 V 2.236701 3.600746 108 V 2.270653 3.588961 109 V 2.338035 3.719879 110 V 2.355392 3.715731 111 V 2.384399 3.740681 112 V 2.401100 3.817280 113 V 2.412490 3.781506 114 V 2.460112 3.796026 115 V 2.501757 3.803399 116 V 2.573773 4.126582 117 V 2.577948 4.103560 118 V 2.678272 4.291004 119 V 2.702918 4.290649 120 V 2.724574 4.348958 121 V 2.945284 4.793517 122 V 3.058876 4.755671 123 V 4.116922 10.180812 124 V 4.197083 10.290544 125 V 4.209310 10.254273 126 V 4.316958 10.303607 127 V 4.444178 10.287141 128 V 4.490406 10.491574 129 V 4.615805 10.348821 Total kinetic energy from orbitals= 2.711881442400D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C7H12 Storage needed: 51154 in NPA, 67327 in NBO ( 33552437 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99934 -10.03927 2 C 1 S Val( 2S) 1.03263 -0.22281 3 C 1 S Ryd( 3S) 0.00060 1.42150 4 C 1 S Ryd( 4S) 0.00002 4.28882 5 C 1 px Val( 2p) 1.18745 -0.06672 6 C 1 px Ryd( 3p) 0.00373 0.81511 7 C 1 py Val( 2p) 1.02971 -0.05566 8 C 1 py Ryd( 3p) 0.00157 0.62620 9 C 1 pz Val( 2p) 1.19500 -0.06694 10 C 1 pz Ryd( 3p) 0.00202 0.73930 11 C 1 dxy Ryd( 3d) 0.00050 2.12583 12 C 1 dxz Ryd( 3d) 0.00026 1.97557 13 C 1 dyz Ryd( 3d) 0.00046 2.05108 14 C 1 dx2y2 Ryd( 3d) 0.00102 2.18286 15 C 1 dz2 Ryd( 3d) 0.00128 2.22993 16 C 2 S Cor( 1S) 1.99930 -10.04088 17 C 2 S Val( 2S) 1.03361 -0.22034 18 C 2 S Ryd( 3S) 0.00061 1.41794 19 C 2 S Ryd( 4S) 0.00002 4.31473 20 C 2 px Val( 2p) 1.07466 -0.05720 21 C 2 px Ryd( 3p) 0.00177 0.62445 22 C 2 py Val( 2p) 1.13749 -0.06490 23 C 2 py Ryd( 3p) 0.00311 0.70478 24 C 2 pz Val( 2p) 1.22540 -0.07118 25 C 2 pz Ryd( 3p) 0.00192 0.79456 26 C 2 dxy Ryd( 3d) 0.00054 2.11395 27 C 2 dxz Ryd( 3d) 0.00063 1.97498 28 C 2 dyz Ryd( 3d) 0.00084 2.13398 29 C 2 dx2y2 Ryd( 3d) 0.00081 2.25873 30 C 2 dz2 Ryd( 3d) 0.00082 2.15043 31 C 3 S Cor( 1S) 1.99892 -10.01896 32 C 3 S Val( 2S) 0.95287 -0.14593 33 C 3 S Ryd( 3S) 0.00078 1.08539 34 C 3 S Ryd( 4S) 0.00005 4.15610 35 C 3 px Val( 2p) 1.06309 -0.01777 36 C 3 px Ryd( 3p) 0.00342 0.90238 37 C 3 py Val( 2p) 1.17057 -0.02777 38 C 3 py Ryd( 3p) 0.00346 0.88806 39 C 3 pz Val( 2p) 1.02947 -0.08365 40 C 3 pz Ryd( 3p) 0.00190 0.64448 41 C 3 dxy Ryd( 3d) 0.00088 2.39877 42 C 3 dxz Ryd( 3d) 0.00042 1.95118 43 C 3 dyz Ryd( 3d) 0.00057 1.91632 44 C 3 dx2y2 Ryd( 3d) 0.00067 2.37901 45 C 3 dz2 Ryd( 3d) 0.00044 2.24801 46 C 4 S Cor( 1S) 1.99897 -10.02997 47 C 4 S Val( 2S) 0.88654 -0.13051 48 C 4 S Ryd( 3S) 0.00075 1.00549 49 C 4 S Ryd( 4S) 0.00005 4.26182 50 C 4 px Val( 2p) 1.05126 -0.02755 51 C 4 px Ryd( 3p) 0.00366 1.06777 52 C 4 py Val( 2p) 1.07604 -0.02379 53 C 4 py Ryd( 3p) 0.00370 0.89271 54 C 4 pz Val( 2p) 0.99654 -0.07625 55 C 4 pz Ryd( 3p) 0.00265 0.71129 56 C 4 dxy Ryd( 3d) 0.00075 2.43599 57 C 4 dxz Ryd( 3d) 0.00048 1.93844 58 C 4 dyz Ryd( 3d) 0.00080 1.99604 59 C 4 dx2y2 Ryd( 3d) 0.00073 2.43608 60 C 4 dz2 Ryd( 3d) 0.00034 2.27703 61 C 5 S Cor( 1S) 1.99925 -10.03915 62 C 5 S Val( 2S) 1.02841 -0.21835 63 C 5 S Ryd( 3S) 0.00064 1.45855 64 C 5 S Ryd( 4S) 0.00002 4.30402 65 C 5 px Val( 2p) 1.08106 -0.06242 66 C 5 px Ryd( 3p) 0.00257 0.72407 67 C 5 py Val( 2p) 1.12950 -0.06284 68 C 5 py Ryd( 3p) 0.00192 0.63414 69 C 5 pz Val( 2p) 1.22908 -0.07429 70 C 5 pz Ryd( 3p) 0.00195 0.81878 71 C 5 dxy Ryd( 3d) 0.00080 2.16676 72 C 5 dxz Ryd( 3d) 0.00055 2.00880 73 C 5 dyz Ryd( 3d) 0.00086 2.07765 74 C 5 dx2y2 Ryd( 3d) 0.00059 2.25786 75 C 5 dz2 Ryd( 3d) 0.00083 2.16936 76 C 6 S Cor( 1S) 1.99934 -10.03957 77 C 6 S Val( 2S) 1.03127 -0.22241 78 C 6 S Ryd( 3S) 0.00063 1.42618 79 C 6 S Ryd( 4S) 0.00002 4.29522 80 C 6 px Val( 2p) 1.05853 -0.05723 81 C 6 px Ryd( 3p) 0.00190 0.65399 82 C 6 py Val( 2p) 1.15461 -0.06533 83 C 6 py Ryd( 3p) 0.00343 0.78398 84 C 6 pz Val( 2p) 1.19861 -0.06776 85 C 6 pz Ryd( 3p) 0.00220 0.75073 86 C 6 dxy Ryd( 3d) 0.00080 2.12764 87 C 6 dxz Ryd( 3d) 0.00037 1.99183 88 C 6 dyz Ryd( 3d) 0.00036 2.03809 89 C 6 dx2y2 Ryd( 3d) 0.00072 2.18780 90 C 6 dz2 Ryd( 3d) 0.00127 2.23150 91 H 7 S Val( 1S) 0.76198 0.10198 92 H 7 S Ryd( 2S) 0.00125 0.65174 93 H 8 S Val( 1S) 0.77042 0.09541 94 H 8 S Ryd( 2S) 0.00170 0.67225 95 H 9 S Val( 1S) 0.76184 0.08885 96 H 9 S Ryd( 2S) 0.00178 0.67684 97 H 10 S Val( 1S) 0.75931 0.09345 98 H 10 S Ryd( 2S) 0.00150 0.67061 99 C 11 S Cor( 1S) 1.99937 -10.04069 100 C 11 S Val( 2S) 1.09510 -0.24257 101 C 11 S Ryd( 3S) 0.00026 1.29711 102 C 11 S Ryd( 4S) 0.00001 4.23887 103 C 11 px Val( 2p) 1.09629 -0.06132 104 C 11 px Ryd( 3p) 0.00094 0.54232 105 C 11 py Val( 2p) 1.24968 -0.07655 106 C 11 py Ryd( 3p) 0.00263 0.69420 107 C 11 pz Val( 2p) 1.23731 -0.07725 108 C 11 pz Ryd( 3p) 0.00021 0.64677 109 C 11 dxy Ryd( 3d) 0.00063 2.11099 110 C 11 dxz Ryd( 3d) 0.00063 1.93934 111 C 11 dyz Ryd( 3d) 0.00076 2.04845 112 C 11 dx2y2 Ryd( 3d) 0.00070 2.21829 113 C 11 dz2 Ryd( 3d) 0.00062 2.12974 114 H 12 S Val( 1S) 0.76409 0.09443 115 H 12 S Ryd( 2S) 0.00098 0.66590 116 H 13 S Val( 1S) 0.76474 0.08523 117 H 13 S Ryd( 2S) 0.00129 0.66512 118 H 14 S Val( 1S) 0.76534 0.08538 119 H 14 S Ryd( 2S) 0.00130 0.66812 120 H 15 S Val( 1S) 0.77767 0.10129 121 H 15 S Ryd( 2S) 0.00134 0.61680 122 H 16 S Val( 1S) 0.76221 0.09179 123 H 16 S Ryd( 2S) 0.00166 0.67151 124 H 17 S Val( 1S) 0.75703 0.09799 125 H 17 S Ryd( 2S) 0.00128 0.65907 126 H 18 S Val( 1S) 0.77080 0.09568 127 H 18 S Ryd( 2S) 0.00172 0.67222 128 H 19 S Val( 1S) 0.76241 0.10250 129 H 19 S Ryd( 2S) 0.00122 0.65205 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.45560 1.99934 4.44478 0.01148 6.45560 C 2 -0.48153 1.99930 4.47116 0.01107 6.48153 C 3 -0.22750 1.99892 4.21600 0.01258 6.22750 C 4 -0.02327 1.99897 4.01039 0.01391 6.02327 C 5 -0.47805 1.99925 4.46805 0.01075 6.47805 C 6 -0.45407 1.99934 4.44302 0.01171 6.45407 H 7 0.23676 0.00000 0.76198 0.00125 0.76324 H 8 0.22788 0.00000 0.77042 0.00170 0.77212 H 9 0.23639 0.00000 0.76184 0.00178 0.76361 H 10 0.23920 0.00000 0.75931 0.00150 0.76080 C 11 -0.68515 1.99937 4.67838 0.00741 6.68515 H 12 0.23493 0.00000 0.76409 0.00098 0.76507 H 13 0.23397 0.00000 0.76474 0.00129 0.76603 H 14 0.23337 0.00000 0.76534 0.00130 0.76663 H 15 0.22100 0.00000 0.77767 0.00134 0.77900 H 16 0.23613 0.00000 0.76221 0.00166 0.76387 H 17 0.24169 0.00000 0.75703 0.00128 0.75831 H 18 0.22748 0.00000 0.77080 0.00172 0.77252 H 19 0.23637 0.00000 0.76241 0.00122 0.76363 ======================================================================= * Total * 0.00000 13.99450 39.90958 0.09592 54.00000 Natural Population -------------------------------------------------------- Core 13.99450 ( 99.9607% of 14) Valence 39.90958 ( 99.7739% of 40) Natural Minimal Basis 53.90408 ( 99.8224% of 54) Natural Rydberg Basis 0.09592 ( 0.1776% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 2 [core]2S( 1.03)2p( 3.44)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.89)2p( 3.12)3p( 0.01) C 5 [core]2S( 1.03)2p( 3.44)3p( 0.01) C 6 [core]2S( 1.03)2p( 3.41)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.77) H 9 1S( 0.76) H 10 1S( 0.76) C 11 [core]2S( 1.10)2p( 3.58) H 12 1S( 0.76) H 13 1S( 0.76) H 14 1S( 0.77) H 15 1S( 0.78) H 16 1S( 0.76) H 17 1S( 0.76) H 18 1S( 0.77) H 19 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 53.57302 0.42698 7 20 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 13.99451 ( 99.961% of 14) Valence Lewis 39.57851 ( 98.946% of 40) ================== ============================ Total Lewis 53.57302 ( 99.209% of 54) ----------------------------------------------------- Valence non-Lewis 0.35802 ( 0.663% of 54) Rydberg non-Lewis 0.06896 ( 0.128% of 54) ================== ============================ Total non-Lewis 0.42698 ( 0.791% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98422) BD ( 1) C 1 - C 2 ( 49.70%) 0.7050* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0002 0.5162 -0.0076 0.0014 0.3588 -0.0169 0.7357 0.0187 -0.2498 0.0012 0.0134 -0.0048 -0.0093 -0.0086 -0.0075 ( 50.30%) 0.7092* C 2 s( 27.23%)p 2.67( 72.73%)d 0.00( 0.04%) 0.0001 0.5218 -0.0065 0.0014 -0.3651 -0.0199 -0.7295 0.0079 0.2476 0.0080 0.0116 -0.0038 -0.0084 -0.0099 -0.0072 2. (1.98556) BD ( 1) C 1 - C 6 ( 49.95%) 0.7068* C 1 s( 26.84%)p 2.72( 73.12%)d 0.00( 0.04%) 0.0002 0.5180 -0.0059 0.0015 0.3773 -0.0193 -0.6725 -0.0176 -0.3686 -0.0027 -0.0126 -0.0071 0.0117 -0.0062 -0.0043 ( 50.05%) 0.7074* C 6 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5187 -0.0058 0.0014 -0.3954 -0.0247 0.6611 -0.0086 0.3694 0.0037 -0.0118 -0.0065 0.0119 -0.0077 -0.0043 3. (1.98195) BD ( 1) C 1 - H 18 ( 61.56%) 0.7846* C 1 s( 22.76%)p 3.39( 77.17%)d 0.00( 0.07%) -0.0001 0.4770 0.0090 -0.0012 0.0686 -0.0210 -0.0721 0.0009 0.8725 -0.0029 -0.0005 0.0043 -0.0038 0.0003 0.0256 ( 38.44%) 0.6200* H 18 s(100.00%) 1.0000 0.0028 4. (1.98295) BD ( 1) C 1 - H 19 ( 61.88%) 0.7867* C 1 s( 23.69%)p 3.22( 76.24%)d 0.00( 0.07%) 0.0001 -0.4868 -0.0020 0.0012 0.8501 -0.0084 -0.0062 0.0022 0.1983 -0.0159 0.0005 -0.0097 0.0001 -0.0214 0.0105 ( 38.12%) 0.6174* H 19 s(100.00%) -1.0000 -0.0016 5. (1.98138) BD ( 1) C 2 - C 3 ( 50.58%) 0.7112* C 2 s( 27.27%)p 2.67( 72.69%)d 0.00( 0.05%) 0.0002 0.5221 -0.0101 0.0007 0.8507 0.0117 -0.0497 0.0211 0.0086 -0.0025 -0.0027 0.0003 0.0002 0.0188 -0.0105 ( 49.42%) 0.7030* C 3 s( 32.60%)p 2.07( 67.36%)d 0.00( 0.04%) -0.0002 0.5710 -0.0023 -0.0002 -0.8191 -0.0035 0.0392 0.0307 -0.0125 -0.0031 0.0002 0.0003 -0.0003 0.0158 -0.0114 6. (1.97203) BD ( 1) C 2 - H 16 ( 61.92%) 0.7869* C 2 s( 22.46%)p 3.45( 77.48%)d 0.00( 0.07%) -0.0001 0.4738 0.0085 -0.0007 -0.2708 -0.0035 0.1984 0.0101 -0.8136 0.0095 -0.0034 0.0113 -0.0098 0.0004 0.0206 ( 38.08%) 0.6171* H 16 s(100.00%) 1.0000 0.0032 7. (1.97590) BD ( 1) C 2 - H 17 ( 62.09%) 0.7880* C 2 s( 23.03%)p 3.34( 76.91%)d 0.00( 0.07%) -0.0001 0.4799 0.0051 -0.0010 -0.2613 -0.0024 0.6519 -0.0041 0.5250 -0.0137 -0.0099 -0.0065 0.0198 -0.0111 0.0004 ( 37.91%) 0.6157* H 17 s(100.00%) 1.0000 0.0019 8. (1.98126) BD ( 1) C 3 - C 4 ( 49.29%) 0.7020* C 3 s( 38.79%)p 1.58( 61.17%)d 0.00( 0.04%) 0.0000 0.6227 -0.0118 0.0027 0.4009 0.0260 -0.6693 -0.0090 0.0476 0.0002 -0.0137 0.0010 -0.0019 -0.0084 -0.0107 ( 50.71%) 0.7121* C 4 s( 38.21%)p 1.62( 61.75%)d 0.00( 0.03%) -0.0001 0.6181 -0.0090 0.0020 -0.4113 0.0017 0.6662 0.0244 -0.0635 -0.0010 -0.0141 0.0012 -0.0019 -0.0062 -0.0094 9. (1.94418) BD ( 2) C 3 - C 4 ( 50.88%) 0.7133* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0059 0.0018 0.0005 -0.0077 0.0017 0.0717 -0.0009 0.9969 -0.0179 0.0013 0.0126 -0.0228 0.0015 0.0031 ( 49.12%) 0.7008* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0026 -0.0018 -0.0002 -0.0265 -0.0011 0.0763 -0.0020 0.9962 -0.0177 -0.0018 -0.0145 0.0228 -0.0014 -0.0031 10. (1.97942) BD ( 1) C 3 - H 15 ( 61.18%) 0.7822* C 3 s( 28.58%)p 2.50( 71.36%)d 0.00( 0.06%) -0.0004 0.5344 0.0117 -0.0022 0.4084 -0.0099 0.7375 -0.0047 -0.0531 0.0004 0.0179 -0.0013 -0.0026 -0.0102 -0.0128 ( 38.82%) 0.6231* H 15 s(100.00%) 1.0000 0.0025 11. (1.97631) BD ( 1) C 4 - C 5 ( 49.83%) 0.7059* C 4 s( 30.55%)p 2.27( 69.41%)d 0.00( 0.04%) -0.0002 0.5527 0.0080 -0.0008 -0.3773 0.0147 -0.7413 -0.0010 0.0454 0.0017 0.0130 -0.0008 -0.0018 -0.0091 -0.0114 ( 50.17%) 0.7083* C 5 s( 27.49%)p 2.64( 72.47%)d 0.00( 0.05%) 0.0002 0.5242 -0.0070 0.0012 0.3743 0.0130 0.7630 -0.0006 -0.0464 0.0001 0.0151 -0.0010 -0.0015 -0.0113 -0.0102 12. (1.98257) BD ( 1) C 4 - C 11 ( 50.22%) 0.7086* C 4 s( 31.19%)p 2.21( 68.78%)d 0.00( 0.04%) -0.0002 0.5584 0.0010 -0.0013 0.8290 -0.0035 -0.0044 0.0029 0.0209 -0.0009 -0.0003 0.0012 -0.0003 0.0157 -0.0106 ( 49.78%) 0.7056* C 11 s( 29.08%)p 2.44( 70.88%)d 0.00( 0.04%) 0.0003 0.5392 -0.0092 0.0015 -0.8414 -0.0043 0.0109 0.0018 -0.0258 -0.0002 0.0002 0.0009 0.0000 0.0183 -0.0098 13. (1.98409) BD ( 1) C 5 - C 6 ( 50.49%) 0.7105* C 5 s( 27.45%)p 2.64( 72.51%)d 0.00( 0.04%) 0.0001 0.5239 -0.0091 0.0015 -0.8229 -0.0017 0.0307 -0.0211 -0.2157 -0.0070 -0.0021 0.0081 -0.0006 0.0155 -0.0075 ( 49.51%) 0.7037* C 6 s( 26.66%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0002 0.5163 -0.0083 0.0013 0.8264 0.0082 -0.0333 -0.0244 0.2195 -0.0004 0.0001 0.0093 -0.0002 0.0165 -0.0082 14. (1.97195) BD ( 1) C 5 - H 9 ( 61.93%) 0.7869* C 5 s( 22.22%)p 3.50( 77.71%)d 0.00( 0.07%) -0.0001 0.4713 0.0079 -0.0010 0.0731 0.0039 -0.3094 -0.0111 0.8221 -0.0075 -0.0020 0.0050 -0.0136 -0.0026 0.0211 ( 38.07%) 0.6170* H 9 s(100.00%) 1.0000 0.0034 15. (1.97626) BD ( 1) C 5 - H 10 ( 62.02%) 0.7875* C 5 s( 22.82%)p 3.38( 77.11%)d 0.00( 0.07%) 0.0001 -0.4777 -0.0051 0.0012 -0.4201 0.0070 0.5657 0.0039 0.5238 -0.0125 0.0145 0.0136 -0.0157 0.0037 -0.0002 ( 37.98%) 0.6163* H 10 s(100.00%) -1.0000 -0.0025 16. (1.98293) BD ( 1) C 6 - H 7 ( 61.90%) 0.7868* C 6 s( 23.65%)p 3.22( 76.28%)d 0.00( 0.07%) -0.0001 0.4863 0.0023 -0.0011 -0.3942 0.0012 -0.7448 0.0084 0.2289 -0.0163 0.0173 -0.0051 -0.0098 -0.0120 -0.0099 ( 38.10%) 0.6172* H 7 s(100.00%) 1.0000 0.0016 17. (1.98188) BD ( 1) C 6 - H 8 ( 61.57%) 0.7847* C 6 s( 22.73%)p 3.40( 77.20%)d 0.00( 0.07%) 0.0001 -0.4767 -0.0092 0.0011 0.0630 0.0096 -0.0758 0.0186 0.8728 -0.0038 0.0001 -0.0029 0.0045 0.0004 -0.0257 ( 38.43%) 0.6199* H 8 s(100.00%) -1.0000 -0.0028 18. (1.99036) BD ( 1) C 11 - H 12 ( 61.78%) 0.7860* C 11 s( 24.29%)p 3.12( 75.65%)d 0.00( 0.06%) -0.0001 0.4928 0.0008 -0.0005 0.3267 0.0111 0.8056 -0.0106 -0.0236 0.0010 0.0147 -0.0004 -0.0010 -0.0153 -0.0118 ( 38.22%) 0.6182* H 12 s(100.00%) 1.0000 0.0008 19. (1.98157) BD ( 1) C 11 - H 13 ( 61.74%) 0.7857* C 11 s( 23.29%)p 3.29( 76.64%)d 0.00( 0.06%) 0.0000 0.4826 0.0034 -0.0004 0.2815 0.0134 -0.3878 0.0073 0.7325 -0.0014 -0.0062 0.0106 -0.0169 -0.0028 0.0132 ( 38.26%) 0.6185* H 13 s(100.00%) 1.0000 0.0020 20. (1.98175) BD ( 1) C 11 - H 14 ( 61.72%) 0.7856* C 11 s( 23.32%)p 3.29( 76.62%)d 0.00( 0.06%) 0.0000 0.4829 0.0030 -0.0004 0.3242 0.0130 -0.4466 0.0075 -0.6792 0.0013 -0.0083 -0.0114 0.0177 -0.0037 0.0095 ( 38.28%) 0.6187* H 14 s(100.00%) 1.0000 0.0021 21. (1.99934) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99930) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99893) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99898) CR ( 1) C 4 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99926) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99934) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99937) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (0.00370) RY*( 1) C 1 s( 2.45%)p36.56( 89.76%)d 3.17( 7.78%) 0.0000 -0.0155 0.1559 0.0022 -0.0295 -0.7726 0.0016 0.0897 -0.0176 -0.5398 0.0010 -0.0167 -0.0235 -0.1676 0.2212 29. (0.00135) RY*( 2) C 1 s( 2.17%)p33.44( 72.50%)d11.68( 25.33%) 0.0000 0.0154 0.1435 0.0294 0.0077 0.5164 0.0001 0.0777 -0.0089 -0.6724 0.0253 -0.1365 -0.0647 0.3753 0.2984 30. (0.00095) RY*( 3) C 1 s( 0.14%)p99.99( 93.55%)d43.85( 6.30%) 0.0000 -0.0006 0.0379 0.0007 0.0013 0.0070 -0.0198 0.9553 -0.0023 0.1501 -0.0724 -0.0144 0.2302 0.0536 0.0411 31. (0.00039) RY*( 4) C 1 s( 71.35%)p 0.12( 8.56%)d 0.28( 20.09%) 0.0000 -0.0043 0.8432 0.0497 0.0159 -0.1313 0.0021 -0.0568 -0.0066 0.2546 -0.0688 -0.0232 -0.1569 0.3932 -0.1282 32. (0.00025) RY*( 5) C 1 s( 3.69%)p 0.45( 1.66%)d25.62( 94.64%) 0.0000 0.0011 0.1889 0.0354 0.0003 0.0144 0.0017 -0.1281 0.0004 0.0029 0.6687 0.0085 0.7054 -0.0139 0.0382 33. (0.00010) RY*( 6) C 1 s( 0.75%)p 6.31( 4.74%)d99.99( 94.51%) 34. (0.00008) RY*( 7) C 1 s( 22.07%)p 0.71( 15.72%)d 2.82( 62.21%) 35. (0.00002) RY*( 8) C 1 s( 7.51%)p 1.22( 9.15%)d11.09( 83.34%) 36. (0.00001) RY*( 9) C 1 s( 0.62%)p 3.28( 2.03%)d99.99( 97.35%) 37. (0.00000) RY*(10) C 1 s( 89.28%)p 0.03( 2.49%)d 0.09( 8.24%) 38. (0.00319) RY*( 1) C 2 s( 0.63%)p99.99( 90.49%)d14.18( 8.89%) 0.0000 -0.0149 0.0766 0.0131 -0.0092 0.0029 0.0159 0.8428 0.0185 0.4403 0.1845 -0.0313 -0.1690 0.1089 0.1159 39. (0.00164) RY*( 2) C 2 s( 3.73%)p21.23( 79.26%)d 4.55( 17.00%) 0.0000 0.0064 0.1927 0.0128 0.0147 -0.1207 0.0042 -0.4412 0.0170 0.7635 -0.2218 0.1450 -0.2316 0.0234 0.2135 40. (0.00141) RY*( 3) C 2 s( 3.06%)p27.79( 85.03%)d 3.89( 11.91%) 0.0000 -0.0054 0.1741 -0.0161 0.0124 -0.9189 0.0105 -0.0085 -0.0066 -0.0738 0.1429 -0.1449 0.0713 0.2353 -0.1314 41. (0.00044) RY*( 4) C 2 s( 9.48%)p 0.10( 0.96%)d 9.44( 89.56%) 0.0000 0.0008 0.3073 0.0204 0.0060 0.0902 -0.0086 0.0137 -0.0107 0.0322 -0.2858 -0.8746 0.0343 -0.2141 0.0442 42. (0.00026) RY*( 5) C 2 s( 71.23%)p 0.06( 4.30%)d 0.34( 24.47%) 0.0000 -0.0001 0.8386 0.0956 0.0104 0.0485 -0.0132 0.1055 0.0035 -0.1709 -0.0521 0.3837 0.1202 -0.2767 -0.0608 43. (0.00008) RY*( 6) C 2 s( 5.80%)p 1.09( 6.30%)d15.15( 87.89%) 44. (0.00003) RY*( 7) C 2 s( 17.03%)p 0.97( 16.58%)d 3.90( 66.39%) 45. (0.00001) RY*( 8) C 2 s( 2.90%)p 2.25( 6.51%)d31.27( 90.59%) 46. (0.00000) RY*( 9) C 2 s( 4.01%)p 1.76( 7.08%)d22.14( 88.90%) 47. (0.00001) RY*(10) C 2 s( 82.14%)p 0.04( 3.69%)d 0.17( 14.18%) 48. (0.00404) RY*( 1) C 3 s( 0.24%)p99.99( 90.57%)d37.72( 9.19%) 0.0000 0.0115 0.0480 -0.0004 -0.0180 -0.6967 -0.0211 -0.6397 0.0036 0.1016 0.2293 -0.0379 -0.0251 -0.1919 -0.0202 49. (0.00203) RY*( 2) C 3 s( 6.73%)p12.21( 82.11%)d 1.66( 11.16%) 0.0000 0.0005 0.2583 0.0234 0.0124 -0.3571 -0.0146 0.2823 -0.0192 -0.7831 -0.0217 0.2982 -0.1222 -0.0687 0.0507 50. (0.00174) RY*( 3) C 3 s( 4.69%)p18.55( 87.04%)d 1.76( 8.27%) 0.0000 -0.0005 0.2163 -0.0116 0.0210 -0.5137 -0.0155 0.6381 0.0160 0.4453 -0.1233 -0.2158 0.1109 -0.0886 -0.0281 51. (0.00033) RY*( 4) C 3 s( 82.98%)p 0.12( 10.35%)d 0.08( 6.67%) 0.0000 0.0010 0.8951 0.1692 -0.0089 0.2759 -0.0125 -0.1194 0.0004 0.1135 0.2540 -0.0394 -0.0140 -0.0068 0.0189 52. (0.00014) RY*( 5) C 3 s( 5.42%)p 0.75( 4.09%)d16.68( 90.49%) 0.0000 0.0044 0.0743 0.2207 -0.0184 0.1145 0.0169 -0.1567 0.0030 -0.0511 -0.6237 -0.1003 0.1489 -0.6671 0.1965 53. (0.00006) RY*( 6) C 3 s( 0.14%)p99.99( 15.41%)d99.99( 84.45%) 54. (0.00002) RY*( 7) C 3 s( 94.12%)p 0.01( 1.04%)d 0.05( 4.85%) 55. (0.00001) RY*( 8) C 3 s( 1.32%)p 0.34( 0.45%)d74.36( 98.23%) 56. (0.00002) RY*( 9) C 3 s( 4.12%)p 2.07( 8.51%)d21.19( 87.36%) 57. (0.00001) RY*(10) C 3 s( 0.26%)p 2.33( 0.61%)d99.99( 99.13%) 58. (0.00401) RY*( 1) C 4 s( 1.97%)p45.81( 90.07%)d 4.05( 7.96%) 0.0000 -0.0102 0.1397 0.0060 0.0149 0.8895 0.0087 0.2650 0.0067 0.1975 0.0725 0.0062 -0.0739 -0.2614 0.0223 59. (0.00351) RY*( 2) C 4 s( 7.67%)p11.54( 88.55%)d 0.49( 3.78%) 0.0000 0.0132 0.2764 -0.0117 -0.0051 0.1829 0.0175 -0.8935 0.0030 0.2310 -0.1832 0.0343 -0.0523 0.0045 0.0171 60. (0.00299) RY*( 3) C 4 s( 0.06%)p99.99( 84.56%)d99.99( 15.39%) 0.0000 0.0008 0.0207 -0.0112 0.0021 0.2527 0.0021 -0.1854 -0.0261 -0.8641 -0.0375 -0.1937 0.3235 -0.0822 -0.0597 61. (0.00034) RY*( 4) C 4 s( 58.85%)p 0.05( 3.10%)d 0.65( 38.05%) 0.0000 0.0005 0.7656 0.0485 -0.0053 -0.1199 0.0131 0.1142 -0.0014 -0.0582 0.3871 -0.3890 -0.1716 0.2225 0.0204 62. (0.00030) RY*( 5) C 4 s( 5.80%)p 0.81( 4.70%)d15.42( 89.49%) 0.0000 0.0000 0.1772 0.1632 0.0049 -0.0821 -0.0176 0.1998 -0.0009 -0.0031 -0.8152 -0.3694 -0.1503 -0.1551 0.2172 63. (0.00023) RY*( 6) C 4 s( 26.88%)p 0.14( 3.77%)d 2.58( 69.35%) 0.0000 -0.0011 0.5016 0.1310 -0.0004 -0.0844 -0.0026 0.1663 0.0015 -0.0542 -0.1910 0.7082 0.3908 -0.0314 0.0421 64. (0.00010) RY*( 7) C 4 s( 5.45%)p 1.60( 8.70%)d15.74( 85.84%) 0.0000 -0.0038 -0.1149 0.2033 -0.0135 0.2860 -0.0061 0.0597 0.0023 -0.0379 -0.1982 0.0664 -0.0328 0.9019 -0.0158 65. (0.00004) RY*( 8) C 4 s( 0.87%)p16.73( 14.62%)d96.70( 84.51%) 66. (0.00003) RY*( 9) C 4 s( 84.35%)p 0.01( 1.12%)d 0.17( 14.54%) 67. (0.00001) RY*(10) C 4 s( 8.15%)p 0.11( 0.94%)d11.15( 90.91%) 68. (0.00329) RY*( 1) C 5 s( 0.18%)p99.99( 90.88%)d48.93( 8.93%) 0.0000 -0.0107 0.0408 0.0065 0.0114 0.7439 -0.0123 -0.3928 -0.0163 -0.4480 0.1917 0.1605 -0.0446 0.1226 0.0990 69. (0.00180) RY*( 2) C 5 s( 4.85%)p15.95( 77.28%)d 3.69( 17.87%) 0.0000 0.0028 0.2192 0.0198 0.0052 -0.4374 0.0058 0.0891 -0.0169 -0.7571 -0.1041 0.1553 -0.2304 -0.2053 0.2202 70. (0.00122) RY*( 3) C 5 s( 3.86%)p21.44( 82.82%)d 3.45( 13.32%) 0.0000 -0.0121 0.1961 0.0039 0.0088 -0.4182 0.0045 -0.8026 0.0042 0.0948 0.2985 -0.0055 0.1654 -0.0609 -0.1140 71. (0.00043) RY*( 4) C 5 s( 27.90%)p 0.09( 2.39%)d 2.50( 69.71%) 0.0000 0.0018 0.5271 0.0334 -0.0079 0.1228 0.0129 0.0803 0.0078 0.0456 -0.3580 0.3266 0.6666 -0.1328 0.0152 72. (0.00028) RY*( 5) C 5 s( 55.17%)p 0.08( 4.44%)d 0.73( 40.40%) 0.0000 0.0010 0.7368 0.0941 -0.0071 0.1225 0.0098 -0.0057 -0.0070 0.1707 -0.1102 -0.4063 -0.4502 0.1549 -0.0023 73. (0.00007) RY*( 6) C 5 s( 3.41%)p 2.97( 10.12%)d25.37( 86.47%) 74. (0.00004) RY*( 7) C 5 s( 20.62%)p 0.80( 16.45%)d 3.05( 62.94%) 75. (0.00002) RY*( 8) C 5 s( 9.56%)p 0.30( 2.82%)d 9.16( 87.61%) 76. (0.00001) RY*( 9) C 5 s( 2.74%)p 3.29( 9.01%)d32.27( 88.26%) 77. (0.00001) RY*(10) C 5 s( 71.73%)p 0.06( 4.00%)d 0.34( 24.27%) 78. (0.00379) RY*( 1) C 6 s( 2.01%)p44.97( 90.47%)d 3.74( 7.52%) 0.0000 -0.0156 0.1409 0.0032 -0.0129 -0.2595 -0.0265 -0.7067 0.0183 0.5802 -0.1366 0.0432 0.0192 0.0909 0.2147 79. (0.00137) RY*( 2) C 6 s( 2.28%)p31.88( 72.80%)d10.91( 24.92%) 0.0000 0.0157 0.1473 0.0299 0.0060 0.2593 0.0063 0.4819 0.0084 0.6545 0.3335 0.1606 0.0682 -0.1694 0.2808 80. (0.00100) RY*( 3) C 6 s( 0.06%)p99.99( 93.34%)d99.99( 6.61%) 0.0000 0.0015 0.0227 0.0075 -0.0166 0.8708 0.0110 -0.4052 0.0028 -0.1022 0.0301 -0.1690 0.1284 -0.1213 0.0732 81. (0.00041) RY*( 4) C 6 s( 75.81%)p 0.11( 8.52%)d 0.21( 15.67%) 0.0000 -0.0043 0.8693 0.0486 0.0098 -0.1154 0.0126 -0.1065 0.0064 -0.2454 0.3271 0.0485 -0.0191 -0.1801 -0.1205 82. (0.00025) RY*( 5) C 6 s( 0.69%)p 2.03( 1.41%)d99.99( 97.90%) 0.0000 0.0018 0.0798 0.0237 0.0001 -0.0768 -0.0026 0.0886 0.0003 0.0185 0.2849 -0.6553 0.3405 0.5784 0.1339 83. (0.00010) RY*( 6) C 6 s( 0.87%)p 7.37( 6.44%)d99.99( 92.69%) 84. (0.00007) RY*( 7) C 6 s( 22.25%)p 0.63( 13.92%)d 2.87( 63.83%) 85. (0.00001) RY*( 8) C 6 s( 0.42%)p 1.47( 0.62%)d99.99( 98.95%) 86. (0.00002) RY*( 9) C 6 s( 10.68%)p 0.88( 9.41%)d 7.48( 79.91%) 87. (0.00000) RY*(10) C 6 s( 84.97%)p 0.04( 3.24%)d 0.14( 11.79%) 88. (0.00126) RY*( 1) H 7 s(100.00%) -0.0016 1.0000 89. (0.00170) RY*( 1) H 8 s(100.00%) -0.0028 1.0000 90. (0.00178) RY*( 1) H 9 s(100.00%) -0.0034 1.0000 91. (0.00150) RY*( 1) H 10 s(100.00%) -0.0025 1.0000 92. (0.00266) RY*( 1) C 11 s( 0.03%)p99.99( 90.71%)d99.99( 9.27%) 0.0000 0.0027 0.0156 0.0056 -0.0011 -0.0026 -0.0200 -0.9511 0.0004 0.0454 0.3031 -0.0043 -0.0001 -0.0251 -0.0132 93. (0.00062) RY*( 2) C 11 s( 0.22%)p99.99( 32.57%)d99.99( 67.21%) 0.0000 -0.0009 0.0464 0.0010 -0.0006 0.0786 0.0000 -0.0217 -0.0199 -0.5645 0.0286 0.7730 -0.2642 0.0029 0.0635 94. (0.00049) RY*( 3) C 11 s( 27.22%)p 2.63( 71.52%)d 0.05( 1.26%) 0.0000 -0.0127 0.5208 0.0276 -0.0169 0.8427 0.0040 0.0174 0.0007 0.0664 0.0320 -0.0605 0.0354 0.0715 0.0391 95. (0.00004) RY*( 4) C 11 s( 60.81%)p 0.40( 24.28%)d 0.25( 14.91%) 96. (0.00001) RY*( 5) C 11 s( 0.74%)p86.66( 64.47%)d46.76( 34.79%) 97. (0.00001) RY*( 6) C 11 s( 0.25%)p37.12( 9.28%)d99.99( 90.47%) 98. (0.00001) RY*( 7) C 11 s( 95.42%)p 0.02( 2.18%)d 0.03( 2.40%) 99. (0.00000) RY*( 8) C 11 s( 0.15%)p16.04( 2.42%)d99.99( 97.43%) 100. (0.00001) RY*( 9) C 11 s( 14.06%)p 0.18( 2.50%)d 5.93( 83.44%) 101. (0.00001) RY*(10) C 11 s( 1.11%)p 0.26( 0.29%)d88.51( 98.59%) 102. (0.00098) RY*( 1) H 12 s(100.00%) -0.0008 1.0000 103. (0.00129) RY*( 1) H 13 s(100.00%) -0.0020 1.0000 104. (0.00130) RY*( 1) H 14 s(100.00%) -0.0021 1.0000 105. (0.00134) RY*( 1) H 15 s(100.00%) -0.0025 1.0000 106. (0.00167) RY*( 1) H 16 s(100.00%) -0.0032 1.0000 107. (0.00128) RY*( 1) H 17 s(100.00%) -0.0019 1.0000 108. (0.00173) RY*( 1) H 18 s(100.00%) -0.0028 1.0000 109. (0.00122) RY*( 1) H 19 s(100.00%) -0.0016 1.0000 110. (0.01355) BD*( 1) C 1 - C 2 ( 50.30%) 0.7092* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0002 0.5162 -0.0076 0.0014 0.3588 -0.0169 0.7357 0.0187 -0.2498 0.0012 0.0134 -0.0048 -0.0093 -0.0086 -0.0075 ( 49.70%) -0.7050* C 2 s( 27.23%)p 2.67( 72.73%)d 0.00( 0.04%) 0.0001 0.5218 -0.0065 0.0014 -0.3651 -0.0199 -0.7295 0.0079 0.2476 0.0080 0.0116 -0.0038 -0.0084 -0.0099 -0.0072 111. (0.01586) BD*( 1) C 1 - C 6 ( 50.05%) 0.7074* C 1 s( 26.84%)p 2.72( 73.12%)d 0.00( 0.04%) 0.0002 0.5180 -0.0059 0.0015 0.3773 -0.0193 -0.6725 -0.0176 -0.3686 -0.0027 -0.0126 -0.0071 0.0117 -0.0062 -0.0043 ( 49.95%) -0.7068* C 6 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5187 -0.0058 0.0014 -0.3954 -0.0247 0.6611 -0.0086 0.3694 0.0037 -0.0118 -0.0065 0.0119 -0.0077 -0.0043 112. (0.01441) BD*( 1) C 1 - H 18 ( 38.44%) 0.6200* C 1 s( 22.76%)p 3.39( 77.17%)d 0.00( 0.07%) 0.0001 -0.4770 -0.0090 0.0012 -0.0686 0.0210 0.0721 -0.0009 -0.8725 0.0029 0.0005 -0.0043 0.0038 -0.0003 -0.0256 ( 61.56%) -0.7846* H 18 s(100.00%) -1.0000 -0.0028 113. (0.01060) BD*( 1) C 1 - H 19 ( 38.12%) 0.6174* C 1 s( 23.69%)p 3.22( 76.24%)d 0.00( 0.07%) -0.0001 0.4868 0.0020 -0.0012 -0.8501 0.0084 0.0062 -0.0022 -0.1983 0.0159 -0.0005 0.0097 -0.0001 0.0214 -0.0105 ( 61.88%) -0.7867* H 19 s(100.00%) 1.0000 0.0016 114. (0.01661) BD*( 1) C 2 - C 3 ( 49.42%) 0.7030* C 2 s( 27.27%)p 2.67( 72.69%)d 0.00( 0.05%) -0.0002 -0.5221 0.0101 -0.0007 -0.8507 -0.0117 0.0497 -0.0211 -0.0086 0.0025 0.0027 -0.0003 -0.0002 -0.0188 0.0105 ( 50.58%) -0.7112* C 3 s( 32.60%)p 2.07( 67.36%)d 0.00( 0.04%) 0.0002 -0.5710 0.0023 0.0002 0.8191 0.0035 -0.0392 -0.0307 0.0125 0.0031 -0.0002 -0.0003 0.0003 -0.0158 0.0114 115. (0.01828) BD*( 1) C 2 - H 16 ( 38.08%) 0.6171* C 2 s( 22.46%)p 3.45( 77.48%)d 0.00( 0.07%) 0.0001 -0.4738 -0.0085 0.0007 0.2708 0.0035 -0.1984 -0.0101 0.8136 -0.0095 0.0034 -0.0113 0.0098 -0.0004 -0.0206 ( 61.92%) -0.7869* H 16 s(100.00%) -1.0000 -0.0032 116. (0.01297) BD*( 1) C 2 - H 17 ( 37.91%) 0.6157* C 2 s( 23.03%)p 3.34( 76.91%)d 0.00( 0.07%) 0.0001 -0.4799 -0.0051 0.0010 0.2613 0.0024 -0.6519 0.0041 -0.5250 0.0137 0.0099 0.0065 -0.0198 0.0111 -0.0004 ( 62.09%) -0.7880* H 17 s(100.00%) -1.0000 -0.0019 117. (0.01949) BD*( 1) C 3 - C 4 ( 50.71%) 0.7121* C 3 s( 38.79%)p 1.58( 61.17%)d 0.00( 0.04%) 0.0000 0.6227 -0.0118 0.0027 0.4009 0.0260 -0.6693 -0.0090 0.0476 0.0002 -0.0137 0.0010 -0.0019 -0.0084 -0.0107 ( 49.29%) -0.7020* C 4 s( 38.21%)p 1.62( 61.75%)d 0.00( 0.03%) -0.0001 0.6181 -0.0090 0.0020 -0.4113 0.0017 0.6662 0.0244 -0.0635 -0.0010 -0.0141 0.0012 -0.0019 -0.0062 -0.0094 118. (0.08162) BD*( 2) C 3 - C 4 ( 49.12%) 0.7008* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0059 -0.0018 -0.0005 0.0077 -0.0017 -0.0717 0.0009 -0.9969 0.0179 -0.0013 -0.0126 0.0228 -0.0015 -0.0031 ( 50.88%) -0.7133* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 -0.0026 0.0018 0.0002 0.0265 0.0011 -0.0763 0.0020 -0.9962 0.0177 0.0018 0.0145 -0.0228 0.0014 0.0031 119. (0.01506) BD*( 1) C 3 - H 15 ( 38.82%) 0.6231* C 3 s( 28.58%)p 2.50( 71.36%)d 0.00( 0.06%) 0.0004 -0.5344 -0.0117 0.0022 -0.4084 0.0099 -0.7375 0.0047 0.0531 -0.0004 -0.0179 0.0013 0.0026 0.0102 0.0128 ( 61.18%) -0.7822* H 15 s(100.00%) -1.0000 -0.0025 120. (0.02654) BD*( 1) C 4 - C 5 ( 50.17%) 0.7083* C 4 s( 30.55%)p 2.27( 69.41%)d 0.00( 0.04%) -0.0002 0.5527 0.0080 -0.0008 -0.3773 0.0147 -0.7413 -0.0010 0.0454 0.0017 0.0130 -0.0008 -0.0018 -0.0091 -0.0114 ( 49.83%) -0.7059* C 5 s( 27.49%)p 2.64( 72.47%)d 0.00( 0.05%) 0.0002 0.5242 -0.0070 0.0012 0.3743 0.0130 0.7630 -0.0006 -0.0464 0.0001 0.0151 -0.0010 -0.0015 -0.0113 -0.0102 121. (0.01675) BD*( 1) C 4 - C 11 ( 49.78%) 0.7056* C 4 s( 31.19%)p 2.21( 68.78%)d 0.00( 0.04%) 0.0002 -0.5584 -0.0010 0.0013 -0.8290 0.0035 0.0044 -0.0029 -0.0209 0.0009 0.0003 -0.0012 0.0003 -0.0157 0.0106 ( 50.22%) -0.7086* C 11 s( 29.08%)p 2.44( 70.88%)d 0.00( 0.04%) -0.0003 -0.5392 0.0092 -0.0015 0.8414 0.0043 -0.0109 -0.0018 0.0258 0.0002 -0.0002 -0.0009 0.0000 -0.0183 0.0098 122. (0.01267) BD*( 1) C 5 - C 6 ( 49.51%) 0.7037* C 5 s( 27.45%)p 2.64( 72.51%)d 0.00( 0.04%) -0.0001 -0.5239 0.0091 -0.0015 0.8229 0.0017 -0.0307 0.0211 0.2157 0.0070 0.0021 -0.0081 0.0006 -0.0155 0.0075 ( 50.49%) -0.7105* C 6 s( 26.66%)p 2.75( 73.30%)d 0.00( 0.04%) -0.0002 -0.5163 0.0083 -0.0013 -0.8264 -0.0082 0.0333 0.0244 -0.2195 0.0004 -0.0001 -0.0093 0.0002 -0.0165 0.0082 123. (0.01784) BD*( 1) C 5 - H 9 ( 38.07%) 0.6170* C 5 s( 22.22%)p 3.50( 77.71%)d 0.00( 0.07%) 0.0001 -0.4713 -0.0079 0.0010 -0.0731 -0.0039 0.3094 0.0111 -0.8221 0.0075 0.0020 -0.0050 0.0136 0.0026 -0.0211 ( 61.93%) -0.7869* H 9 s(100.00%) -1.0000 -0.0034 124. (0.01395) BD*( 1) C 5 - H 10 ( 37.98%) 0.6163* C 5 s( 22.82%)p 3.38( 77.11%)d 0.00( 0.07%) -0.0001 0.4777 0.0051 -0.0012 0.4201 -0.0070 -0.5657 -0.0039 -0.5238 0.0125 -0.0145 -0.0136 0.0157 -0.0037 0.0002 ( 62.02%) -0.7875* H 10 s(100.00%) 1.0000 0.0025 125. (0.01049) BD*( 1) C 6 - H 7 ( 38.10%) 0.6172* C 6 s( 23.65%)p 3.22( 76.28%)d 0.00( 0.07%) 0.0001 -0.4863 -0.0023 0.0011 0.3942 -0.0012 0.7448 -0.0084 -0.2289 0.0163 -0.0173 0.0051 0.0098 0.0120 0.0099 ( 61.90%) -0.7868* H 7 s(100.00%) -1.0000 -0.0016 126. (0.01437) BD*( 1) C 6 - H 8 ( 38.43%) 0.6199* C 6 s( 22.73%)p 3.40( 77.20%)d 0.00( 0.07%) -0.0001 0.4767 0.0092 -0.0011 -0.0630 -0.0096 0.0758 -0.0186 -0.8728 0.0038 -0.0001 0.0029 -0.0045 -0.0004 0.0257 ( 61.57%) -0.7847* H 8 s(100.00%) 1.0000 0.0028 127. (0.00538) BD*( 1) C 11 - H 12 ( 38.22%) 0.6182* C 11 s( 24.29%)p 3.12( 75.65%)d 0.00( 0.06%) 0.0001 -0.4928 -0.0008 0.0005 -0.3267 -0.0111 -0.8056 0.0106 0.0236 -0.0010 -0.0147 0.0004 0.0010 0.0153 0.0118 ( 61.78%) -0.7860* H 12 s(100.00%) -1.0000 -0.0008 128. (0.01066) BD*( 1) C 11 - H 13 ( 38.26%) 0.6185* C 11 s( 23.29%)p 3.29( 76.64%)d 0.00( 0.06%) 0.0000 -0.4826 -0.0034 0.0004 -0.2815 -0.0134 0.3878 -0.0073 -0.7325 0.0014 0.0062 -0.0106 0.0169 0.0028 -0.0132 ( 61.74%) -0.7857* H 13 s(100.00%) -1.0000 -0.0020 129. (0.01093) BD*( 1) C 11 - H 14 ( 38.28%) 0.6187* C 11 s( 23.32%)p 3.29( 76.62%)d 0.00( 0.06%) 0.0000 -0.4829 -0.0030 0.0004 -0.3242 -0.0130 0.4466 -0.0075 0.6792 -0.0013 0.0083 0.0114 -0.0177 0.0037 -0.0095 ( 61.72%) -0.7856* H 14 s(100.00%) -1.0000 -0.0021 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 107.0 63.6 106.7 65.6 2.0 72.6 241.9 1.6 2. BD ( 1) C 1 - C 6 115.3 300.1 115.5 297.4 2.4 64.3 122.8 2.4 3. BD ( 1) C 1 - H 18 6.4 311.5 5.6 303.8 1.1 -- -- -- 5. BD ( 1) C 2 - C 3 89.5 357.0 89.6 358.1 1.1 91.1 175.1 2.0 8. BD ( 1) C 3 - C 4 86.0 301.6 -- -- -- 94.6 120.7 1.1 9. BD ( 2) C 3 - C 4 86.0 301.6 4.2 94.9 89.7 4.6 110.4 89.5 10. BD ( 1) C 3 - H 15 93.7 60.4 93.6 61.5 1.1 -- -- -- 13. BD ( 1) C 5 - C 6 104.8 177.9 105.1 179.3 1.4 75.3 356.0 1.8 17. BD ( 1) C 6 - H 8 173.6 132.4 173.9 141.8 1.1 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 49. RY*( 2) C 3 0.52 1.40 0.024 1. BD ( 1) C 1 - C 2 / 78. RY*( 1) C 6 0.82 1.68 0.033 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 1 - C 6 0.61 0.97 0.022 1. BD ( 1) C 1 - C 2 /113. BD*( 1) C 1 - H 19 0.56 1.04 0.022 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 2 - C 3 0.88 1.02 0.027 1. BD ( 1) C 1 - C 2 /115. BD*( 1) C 2 - H 16 0.56 1.02 0.021 1. BD ( 1) C 1 - C 2 /116. BD*( 1) C 2 - H 17 0.54 1.03 0.021 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 3 - H 15 2.16 1.06 0.043 1. BD ( 1) C 1 - C 2 /125. BD*( 1) C 6 - H 7 1.78 1.04 0.038 2. BD ( 1) C 1 - C 6 /110. BD*( 1) C 1 - C 2 0.63 0.97 0.022 2. BD ( 1) C 1 - C 6 /113. BD*( 1) C 1 - H 19 0.60 1.04 0.022 2. BD ( 1) C 1 - C 6 /116. BD*( 1) C 2 - H 17 1.69 1.03 0.037 2. BD ( 1) C 1 - C 6 /122. BD*( 1) C 5 - C 6 0.65 0.97 0.023 2. BD ( 1) C 1 - C 6 /124. BD*( 1) C 5 - H 10 1.69 1.03 0.037 2. BD ( 1) C 1 - C 6 /125. BD*( 1) C 6 - H 7 0.61 1.04 0.023 3. BD ( 1) C 1 - H 18 / 38. RY*( 1) C 2 0.56 1.42 0.025 3. BD ( 1) C 1 - H 18 /115. BD*( 1) C 2 - H 16 2.61 0.93 0.044 3. BD ( 1) C 1 - H 18 /126. BD*( 1) C 6 - H 8 2.75 0.93 0.045 4. BD ( 1) C 1 - H 19 / 79. RY*( 2) C 6 0.54 1.51 0.026 4. BD ( 1) C 1 - H 19 /114. BD*( 1) C 2 - C 3 2.83 0.93 0.046 4. BD ( 1) C 1 - H 19 /122. BD*( 1) C 5 - C 6 2.96 0.88 0.046 5. BD ( 1) C 2 - C 3 / 28. RY*( 1) C 1 0.66 1.70 0.030 5. BD ( 1) C 2 - C 3 / 58. RY*( 1) C 4 1.12 1.83 0.041 5. BD ( 1) C 2 - C 3 / 59. RY*( 2) C 4 2.00 1.52 0.049 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 1 - C 2 0.67 0.99 0.023 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 1 - H 19 1.50 1.06 0.036 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 2 - H 16 0.57 1.05 0.022 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 2 - H 17 0.64 1.05 0.023 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 3 - C 4 2.92 1.29 0.055 5. BD ( 1) C 2 - C 3 /121. BD*( 1) C 4 - C 11 4.21 1.04 0.059 6. BD ( 1) C 2 - H 16 / 49. RY*( 2) C 3 0.61 1.30 0.025 6. BD ( 1) C 2 - H 16 /112. BD*( 1) C 1 - H 18 2.48 0.93 0.043 6. BD ( 1) C 2 - H 16 /117. BD*( 1) C 3 - C 4 0.94 1.17 0.030 6. BD ( 1) C 2 - H 16 /118. BD*( 2) C 3 - C 4 4.11 0.56 0.043 7. BD ( 1) C 2 - H 17 / 29. RY*( 2) C 1 0.60 1.51 0.027 7. BD ( 1) C 2 - H 17 /111. BD*( 1) C 1 - C 6 2.89 0.88 0.045 7. BD ( 1) C 2 - H 17 /117. BD*( 1) C 3 - C 4 2.32 1.18 0.047 7. BD ( 1) C 2 - H 17 /118. BD*( 2) C 3 - C 4 2.37 0.56 0.033 8. BD ( 1) C 3 - C 4 / 38. RY*( 1) C 2 0.70 1.66 0.031 8. BD ( 1) C 3 - C 4 / 92. RY*( 1) C 11 0.64 1.56 0.028 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 2 - C 3 2.06 1.16 0.044 8. BD ( 1) C 3 - C 4 /116. BD*( 1) C 2 - H 17 0.52 1.17 0.022 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 3 - H 15 1.62 1.20 0.039 8. BD ( 1) C 3 - C 4 /120. BD*( 1) C 4 - C 5 2.58 1.15 0.049 8. BD ( 1) C 3 - C 4 /121. BD*( 1) C 4 - C 11 2.54 1.15 0.048 8. BD ( 1) C 3 - C 4 /124. BD*( 1) C 5 - H 10 0.58 1.17 0.023 9. BD ( 2) C 3 - C 4 /115. BD*( 1) C 2 - H 16 3.22 0.70 0.043 9. BD ( 2) C 3 - C 4 /116. BD*( 1) C 2 - H 17 1.74 0.70 0.032 9. BD ( 2) C 3 - C 4 /123. BD*( 1) C 5 - H 9 2.97 0.69 0.041 9. BD ( 2) C 3 - C 4 /124. BD*( 1) C 5 - H 10 1.74 0.70 0.031 9. BD ( 2) C 3 - C 4 /128. BD*( 1) C 11 - H 13 2.63 0.69 0.039 9. BD ( 2) C 3 - C 4 /129. BD*( 1) C 11 - H 14 2.88 0.69 0.040 10. BD ( 1) C 3 - H 15 / 58. RY*( 1) C 4 1.58 1.73 0.047 10. BD ( 1) C 3 - H 15 /110. BD*( 1) C 1 - C 2 2.39 0.89 0.041 10. BD ( 1) C 3 - H 15 /117. BD*( 1) C 3 - C 4 1.93 1.19 0.043 10. BD ( 1) C 3 - H 15 /120. BD*( 1) C 4 - C 5 6.33 0.93 0.069 11. BD ( 1) C 4 - C 5 / 48. RY*( 1) C 3 0.84 1.85 0.035 11. BD ( 1) C 4 - C 5 / 78. RY*( 1) C 6 0.77 1.70 0.033 11. BD ( 1) C 4 - C 5 / 92. RY*( 1) C 11 0.87 1.44 0.032 11. BD ( 1) C 4 - C 5 /117. BD*( 1) C 3 - C 4 2.94 1.29 0.055 11. BD ( 1) C 4 - C 5 /119. BD*( 1) C 3 - H 15 3.00 1.08 0.051 11. BD ( 1) C 4 - C 5 /121. BD*( 1) C 4 - C 11 0.51 1.03 0.021 11. BD ( 1) C 4 - C 5 /122. BD*( 1) C 5 - C 6 0.69 0.99 0.023 11. BD ( 1) C 4 - C 5 /123. BD*( 1) C 5 - H 9 0.61 1.04 0.022 11. BD ( 1) C 4 - C 5 /124. BD*( 1) C 5 - H 10 0.63 1.05 0.023 11. BD ( 1) C 4 - C 5 /125. BD*( 1) C 6 - H 7 1.34 1.06 0.034 11. BD ( 1) C 4 - C 5 /127. BD*( 1) C 11 - H 12 1.11 1.05 0.031 12. BD ( 1) C 4 - C 11 / 48. RY*( 1) C 3 1.42 1.86 0.046 12. BD ( 1) C 4 - C 11 / 68. RY*( 1) C 5 0.60 1.57 0.027 12. BD ( 1) C 4 - C 11 /114. BD*( 1) C 2 - C 3 3.73 1.05 0.056 12. BD ( 1) C 4 - C 11 /117. BD*( 1) C 3 - C 4 3.20 1.30 0.058 12. BD ( 1) C 4 - C 11 /120. BD*( 1) C 4 - C 5 0.62 1.04 0.023 12. BD ( 1) C 4 - C 11 /122. BD*( 1) C 5 - C 6 1.55 1.00 0.035 12. BD ( 1) C 4 - C 11 /127. BD*( 1) C 11 - H 12 0.54 1.06 0.021 12. BD ( 1) C 4 - C 11 /128. BD*( 1) C 11 - H 13 0.58 1.05 0.022 12. BD ( 1) C 4 - C 11 /129. BD*( 1) C 11 - H 14 0.61 1.05 0.023 13. BD ( 1) C 5 - C 6 / 28. RY*( 1) C 1 0.79 1.68 0.033 13. BD ( 1) C 5 - C 6 / 59. RY*( 2) C 4 0.84 1.50 0.032 13. BD ( 1) C 5 - C 6 /111. BD*( 1) C 1 - C 6 0.62 0.97 0.022 13. BD ( 1) C 5 - C 6 /113. BD*( 1) C 1 - H 19 1.75 1.04 0.038 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 4 - C 5 1.02 1.01 0.029 13. BD ( 1) C 5 - C 6 /121. BD*( 1) C 4 - C 11 2.55 1.02 0.045 13. BD ( 1) C 5 - C 6 /123. BD*( 1) C 5 - H 9 0.58 1.02 0.022 13. BD ( 1) C 5 - C 6 /124. BD*( 1) C 5 - H 10 0.56 1.03 0.021 13. BD ( 1) C 5 - C 6 /125. BD*( 1) C 6 - H 7 0.56 1.04 0.022 14. BD ( 1) C 5 - H 9 / 60. RY*( 3) C 4 0.67 1.40 0.028 14. BD ( 1) C 5 - H 9 /117. BD*( 1) C 3 - C 4 1.08 1.17 0.032 14. BD ( 1) C 5 - H 9 /118. BD*( 2) C 3 - C 4 4.34 0.56 0.044 14. BD ( 1) C 5 - H 9 /126. BD*( 1) C 6 - H 8 2.45 0.93 0.043 15. BD ( 1) C 5 - H 10 / 60. RY*( 3) C 4 0.63 1.41 0.027 15. BD ( 1) C 5 - H 10 / 79. RY*( 2) C 6 0.65 1.51 0.028 15. BD ( 1) C 5 - H 10 /111. BD*( 1) C 1 - C 6 2.91 0.88 0.045 15. BD ( 1) C 5 - H 10 /117. BD*( 1) C 3 - C 4 2.39 1.18 0.047 15. BD ( 1) C 5 - H 10 /118. BD*( 2) C 3 - C 4 2.51 0.56 0.034 16. BD ( 1) C 6 - H 7 / 29. RY*( 2) C 1 0.57 1.51 0.026 16. BD ( 1) C 6 - H 7 /110. BD*( 1) C 1 - C 2 2.94 0.88 0.045 16. BD ( 1) C 6 - H 7 /120. BD*( 1) C 4 - C 5 2.93 0.92 0.046 17. BD ( 1) C 6 - H 8 / 68. RY*( 1) C 5 0.58 1.44 0.026 17. BD ( 1) C 6 - H 8 /112. BD*( 1) C 1 - H 18 2.74 0.93 0.045 17. BD ( 1) C 6 - H 8 /123. BD*( 1) C 5 - H 9 2.67 0.92 0.044 18. BD ( 1) C 11 - H 12 / 59. RY*( 2) C 4 0.75 1.42 0.029 18. BD ( 1) C 11 - H 12 /120. BD*( 1) C 4 - C 5 3.83 0.93 0.053 18. BD ( 1) C 11 - H 12 /121. BD*( 1) C 4 - C 11 0.54 0.93 0.020 19. BD ( 1) C 11 - H 13 / 60. RY*( 3) C 4 0.71 1.41 0.028 19. BD ( 1) C 11 - H 13 /117. BD*( 1) C 3 - C 4 1.85 1.18 0.042 19. BD ( 1) C 11 - H 13 /118. BD*( 2) C 3 - C 4 3.41 0.57 0.040 20. BD ( 1) C 11 - H 14 / 60. RY*( 3) C 4 0.53 1.41 0.025 20. BD ( 1) C 11 - H 14 /117. BD*( 1) C 3 - C 4 1.64 1.18 0.039 20. BD ( 1) C 11 - H 14 /118. BD*( 2) C 3 - C 4 3.54 0.57 0.041 21. CR ( 1) C 1 / 80. RY*( 3) C 6 0.83 10.77 0.084 22. CR ( 1) C 2 / 30. RY*( 3) C 1 0.79 10.77 0.082 22. CR ( 1) C 2 / 51. RY*( 4) C 3 0.56 11.15 0.071 22. CR ( 1) C 2 /117. BD*( 1) C 3 - C 4 0.65 10.74 0.075 23. CR ( 1) C 3 / 40. RY*( 3) C 2 1.22 10.86 0.103 23. CR ( 1) C 3 / 59. RY*( 2) C 4 3.38 10.95 0.172 23. CR ( 1) C 3 /117. BD*( 1) C 3 - C 4 1.27 10.72 0.105 23. CR ( 1) C 3 /120. BD*( 1) C 4 - C 5 1.18 10.46 0.100 23. CR ( 1) C 3 /121. BD*( 1) C 4 - C 11 1.14 10.46 0.098 24. CR ( 1) C 4 / 49. RY*( 2) C 3 0.86 10.86 0.086 24. CR ( 1) C 4 / 50. RY*( 3) C 3 1.83 10.84 0.126 24. CR ( 1) C 4 / 70. RY*( 3) C 5 1.09 10.90 0.097 24. CR ( 1) C 4 / 94. RY*( 3) C 11 1.15 10.80 0.099 24. CR ( 1) C 4 /114. BD*( 1) C 2 - C 3 1.05 10.48 0.094 24. CR ( 1) C 4 /117. BD*( 1) C 3 - C 4 1.21 10.73 0.102 24. CR ( 1) C 4 /119. BD*( 1) C 3 - H 15 0.74 10.52 0.079 25. CR ( 1) C 5 / 58. RY*( 1) C 4 0.63 11.27 0.075 25. CR ( 1) C 5 / 59. RY*( 2) C 4 0.71 10.97 0.079 25. CR ( 1) C 5 / 80. RY*( 3) C 6 0.89 10.77 0.087 25. CR ( 1) C 5 /117. BD*( 1) C 3 - C 4 0.65 10.74 0.075 26. CR ( 1) C 6 / 30. RY*( 3) C 1 0.93 10.77 0.089 27. CR ( 1) C 11 / 58. RY*( 1) C 4 1.13 11.28 0.101 27. CR ( 1) C 11 /117. BD*( 1) C 3 - C 4 0.74 10.74 0.080 27. CR ( 1) C 11 /120. BD*( 1) C 4 - C 5 0.51 10.48 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H12) 1. BD ( 1) C 1 - C 2 1.98422 -0.57219 119(v),125(v),114(g),78(v) 111(g),113(g),115(g),116(g) 49(v) 2. BD ( 1) C 1 - C 6 1.98556 -0.57272 124(v),116(v),122(g),110(g) 125(g),113(g) 3. BD ( 1) C 1 - H 18 1.98195 -0.47452 126(v),115(v),38(v) 4. BD ( 1) C 1 - H 19 1.98295 -0.47842 122(v),114(v),79(v) 5. BD ( 1) C 2 - C 3 1.98138 -0.59359 121(v),117(g),59(v),113(v) 58(v),110(g),28(v),116(g) 115(g) 6. BD ( 1) C 2 - H 16 1.97203 -0.47460 118(v),112(v),117(v),49(v) 7. BD ( 1) C 2 - H 17 1.97590 -0.47689 111(v),118(v),117(v),29(v) 8. BD ( 1) C 3 - C 4 1.98126 -0.71226 120(g),121(g),114(g),119(g) 38(v),92(v),124(v),116(v) 9. BD ( 2) C 3 - C 4 1.94418 -0.24326 115(v),123(v),129(v),128(v) 124(v),116(v) 10. BD ( 1) C 3 - H 15 1.97942 -0.49133 120(v),110(v),117(g),58(v) 11. BD ( 1) C 4 - C 5 1.97631 -0.59119 119(v),117(g),125(v),127(v) 92(v),48(v),78(v),122(g) 124(g),123(g),121(g) 12. BD ( 1) C 4 - C 11 1.98257 -0.60077 114(v),117(g),122(v),48(v) 120(g),129(g),68(v),128(g) 127(g) 13. BD ( 1) C 5 - C 6 1.98409 -0.57374 121(v),113(v),120(g),59(v) 28(v),111(g),123(g),124(g) 125(g) 14. BD ( 1) C 5 - H 9 1.97195 -0.47576 118(v),126(v),117(v),60(v) 15. BD ( 1) C 5 - H 10 1.97626 -0.47805 111(v),118(v),117(v),79(v) 60(v) 16. BD ( 1) C 6 - H 7 1.98293 -0.47859 120(v),110(v),29(v) 17. BD ( 1) C 6 - H 8 1.98188 -0.47476 112(v),123(v),68(v) 18. BD ( 1) C 11 - H 12 1.99036 -0.48785 120(v),59(v),121(g) 19. BD ( 1) C 11 - H 13 1.98157 -0.48465 118(v),117(v),60(v) 20. BD ( 1) C 11 - H 14 1.98175 -0.48473 118(v),117(v),60(v) 21. CR ( 1) C 1 1.99934 -10.03909 80(v) 22. CR ( 1) C 2 1.99930 -10.04076 30(v),117(v),51(v) 23. CR ( 1) C 3 1.99893 -10.01943 59(v),117(g),40(v),120(v) 121(v) 24. CR ( 1) C 4 1.99898 -10.03035 50(v),117(g),94(v),70(v) 114(v),49(v),119(v) 25. CR ( 1) C 5 1.99926 -10.03906 80(v),59(v),117(v),58(v) 26. CR ( 1) C 6 1.99934 -10.03939 30(v) 27. CR ( 1) C 11 1.99937 -10.04052 58(v),117(v),120(v) 28. RY*( 1) C 1 0.00370 1.10946 29. RY*( 2) C 1 0.00135 1.03196 30. RY*( 3) C 1 0.00095 0.72815 31. RY*( 4) C 1 0.00039 1.53420 32. RY*( 5) C 1 0.00025 1.85940 33. RY*( 6) C 1 0.00010 2.19112 34. RY*( 7) C 1 0.00008 2.11818 35. RY*( 8) C 1 0.00002 1.94560 36. RY*( 9) C 1 0.00001 2.03641 37. RY*( 10) C 1 0.00000 3.88591 38. RY*( 1) C 2 0.00319 0.94494 39. RY*( 2) C 2 0.00164 1.02546 40. RY*( 3) C 2 0.00141 0.83572 41. RY*( 4) C 2 0.00044 1.93683 42. RY*( 5) C 2 0.00026 1.57072 43. RY*( 6) C 2 0.00008 2.17524 44. RY*( 7) C 2 0.00003 2.25486 45. RY*( 8) C 2 0.00001 2.06353 46. RY*( 9) C 2 0.00000 1.88715 47. RY*( 10) C 2 0.00001 3.77763 48. RY*( 1) C 3 0.00404 1.25630 49. RY*( 2) C 3 0.00203 0.82784 50. RY*( 3) C 3 0.00174 0.81336 51. RY*( 4) C 3 0.00033 1.10912 52. RY*( 5) C 3 0.00014 2.27071 53. RY*( 6) C 3 0.00006 1.82165 54. RY*( 7) C 3 0.00002 4.10619 55. RY*( 8) C 3 0.00001 1.87910 56. RY*( 9) C 3 0.00002 2.16929 57. RY*( 10) C 3 0.00001 2.29995 58. RY*( 1) C 4 0.00401 1.23565 59. RY*( 2) C 4 0.00351 0.93049 60. RY*( 3) C 4 0.00299 0.92704 61. RY*( 4) C 4 0.00034 1.47324 62. RY*( 5) C 4 0.00030 2.17331 63. RY*( 6) C 4 0.00023 1.69059 64. RY*( 7) C 4 0.00010 2.33624 65. RY*( 8) C 4 0.00004 1.85074 66. RY*( 9) C 4 0.00003 3.98802 67. RY*( 10) C 4 0.00001 2.40958 68. RY*( 1) C 5 0.00329 0.96868 69. RY*( 2) C 5 0.00180 1.09423 70. RY*( 3) C 5 0.00122 0.86499 71. RY*( 4) C 5 0.00043 1.85744 72. RY*( 5) C 5 0.00028 1.65249 73. RY*( 6) C 5 0.00007 2.09551 74. RY*( 7) C 5 0.00004 2.33247 75. RY*( 8) C 5 0.00002 2.21536 76. RY*( 9) C 5 0.00001 2.01021 77. RY*( 10) C 5 0.00001 3.51315 78. RY*( 1) C 6 0.00379 1.10654 79. RY*( 2) C 6 0.00137 1.02839 80. RY*( 3) C 6 0.00100 0.73267 81. RY*( 4) C 6 0.00041 1.51664 82. RY*( 5) C 6 0.00025 1.87880 83. RY*( 6) C 6 0.00010 2.18442 84. RY*( 7) C 6 0.00007 2.19756 85. RY*( 8) C 6 0.00001 2.04152 86. RY*( 9) C 6 0.00002 1.96113 87. RY*( 10) C 6 0.00000 3.82336 88. RY*( 1) H 7 0.00126 0.65082 89. RY*( 1) H 8 0.00170 0.67065 90. RY*( 1) H 9 0.00178 0.67489 91. RY*( 1) H 10 0.00150 0.66915 92. RY*( 1) C 11 0.00266 0.84550 93. RY*( 2) C 11 0.00062 1.64959 94. RY*( 3) C 11 0.00049 0.76694 95. RY*( 4) C 11 0.00004 1.48379 96. RY*( 5) C 11 0.00001 1.09804 97. RY*( 6) C 11 0.00001 1.97029 98. RY*( 7) C 11 0.00001 3.99012 99. RY*( 8) C 11 0.00000 1.88982 100. RY*( 9) C 11 0.00001 2.03457 101. RY*( 10) C 11 0.00001 2.12141 102. RY*( 1) H 12 0.00098 0.66545 103. RY*( 1) H 13 0.00129 0.66396 104. RY*( 1) H 14 0.00130 0.66693 105. RY*( 1) H 15 0.00134 0.61541 106. RY*( 1) H 16 0.00167 0.66967 107. RY*( 1) H 17 0.00128 0.65797 108. RY*( 1) H 18 0.00173 0.67059 109. RY*( 1) H 19 0.00122 0.65114 110. BD*( 1) C 1 - C 2 0.01355 0.39903 111. BD*( 1) C 1 - C 6 0.01586 0.39855 112. BD*( 1) C 1 - H 18 0.01441 0.45920 113. BD*( 1) C 1 - H 19 0.01060 0.46955 114. BD*( 1) C 2 - C 3 0.01661 0.44747 115. BD*( 1) C 2 - H 16 0.01828 0.45190 116. BD*( 1) C 2 - H 17 0.01297 0.46134 117. BD*( 1) C 3 - C 4 0.01949 0.69869 118. BD*( 2) C 3 - C 4 0.08162 0.08196 119. BD*( 1) C 3 - H 15 0.01506 0.48525 120. BD*( 1) C 4 - C 5 0.02654 0.43834 121. BD*( 1) C 4 - C 11 0.01675 0.44179 122. BD*( 1) C 5 - C 6 0.01267 0.40022 123. BD*( 1) C 5 - H 9 0.01784 0.44811 124. BD*( 1) C 5 - H 10 0.01395 0.45651 125. BD*( 1) C 6 - H 7 0.01049 0.46868 126. BD*( 1) C 6 - H 8 0.01437 0.45860 127. BD*( 1) C 11 - H 12 0.00538 0.46211 128. BD*( 1) C 11 - H 13 0.01066 0.44924 129. BD*( 1) C 11 - H 14 0.01093 0.44932 ------------------------------- Total Lewis 53.57302 ( 99.2093%) Valence non-Lewis 0.35802 ( 0.6630%) Rydberg non-Lewis 0.06896 ( 0.1277%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-43\SP\RB3LYP\6-31G(d)\C7H12\BESSELMAN\02-Jul-2013\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\C 7H12\\0,1\C\C,1,1.5361191\C,2,1.5095375,1,112.22841\C,3,1.3402158,2,12 4.55487,1,14.071426,0\C,4,1.5161611,3,121.63182,2,1.1790472,0\C,1,1.53 31859,2,110.58162,3,-44.075267,0\H,6,1.0970167,1,110.79649,2,-177.0845 4,0\H,6,1.0991406,1,109.07364,2,-59.925579,0\H,5,1.1023887,6,109.95072 ,1,77.223906,0\H,5,1.0998882,6,109.97211,1,-167.4002,0\C,4,1.507205,3, 122.21465,2,-178.41485,0\H,11,1.0949048,4,111.83962,3,1.4414124,0\H,11 ,1.0995421,4,111.14156,3,122.15135,0\H,11,1.0992972,4,111.2719,3,-119. 53872,0\H,3,1.0905609,2,116.56096,1,-165.75405,0\H,2,1.1023021,1,109.8 4649,6,77.988823,0\H,2,1.0991356,1,110.11134,6,-166.46826,0\H,1,1.0991 034,2,109.26775,3,75.995209,0\H,1,1.0969584,2,110.27531,3,-166.93441,0 \\Version=EM64L-G09RevD.01\State=1-A\HF=-273.9679944\RMSD=9.444e-09\Di pole=0.0186481,0.017326,-0.0806432\Quadrupole=0.5222921,-0.6416023,0.1 193102,0.1012093,-0.1983878,-0.1928372\PG=C01 [X(C7H12)]\\@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 47.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jul 2 16:32:20 2013.