Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286696/Gau-10930.inp" -scrdir="/scratch/webmo-13362/286696/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10931. 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 1-Sep-2018 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------ C7H11(+1) C1 ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 4 A6 5 D5 0 C 8 B8 3 A7 4 D6 0 C 9 B9 8 A8 3 D7 0 H 10 B10 9 A9 8 D8 0 H 10 B11 9 A10 8 D9 0 H 9 B12 8 A11 3 D10 0 H 8 B13 3 A12 4 D11 0 H 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.47283 B2 1.38942 B3 1.51128 B4 1.09034 B5 1.0956 B6 1.09451 B7 1.40832 B8 1.42024 B9 1.35984 B10 1.08615 B11 1.08766 B12 1.08506 B13 1.08971 B14 1.09027 B15 1.10154 B16 1.10164 B17 1.09001 A1 127.02392 A2 121.81844 A3 112.45551 A4 110.79049 A5 110.81019 A6 123.69677 A7 127.5382 A8 120.08629 A9 121.50393 A10 121.72758 A11 120.17676 A12 116.75081 A13 115.57561 A14 109.1472 A15 109.22008 A16 114.47366 D1 0.36637 D2 174.14241 D3 -65.44748 D4 54.00897 D5 -6.3972 D6 -0.44288 D7 -179.90295 D8 179.94508 D9 -0.05252 D10 -0.04291 D11 179.75304 D12 -179.80741 D13 123.25962 D14 -123.0569 D15 0.17368 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 1.472833 3 6 0 1.109293 0.000000 2.309472 4 6 0 2.518680 0.008211 1.764020 5 1 0 3.268489 0.109932 2.549057 6 1 0 2.731313 -0.919865 1.221995 7 1 0 2.661115 0.840143 1.067195 8 6 0 0.803578 -0.019230 3.684073 9 6 0 1.715027 -0.042649 4.773021 10 6 0 1.250164 -0.061236 6.050799 11 1 0 1.926377 -0.080196 6.900557 12 1 0 0.185272 -0.057901 6.272145 13 1 0 2.784395 -0.048078 4.589211 14 1 0 -0.252770 -0.019228 3.951661 15 1 0 -0.983438 -0.003306 1.943505 16 1 0 -0.570699 -0.870142 -0.361300 17 1 0 -0.567417 0.871848 -0.362656 18 1 0 0.992069 -0.003007 -0.451563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472833 0.000000 3 C 2.562068 1.389423 0.000000 4 C 3.074993 2.535469 1.511276 0.000000 5 H 4.146420 3.442871 2.175227 1.090341 0.000000 6 H 3.130414 2.892947 2.158635 1.095595 1.763557 7 H 2.987688 2.819914 2.158064 1.094515 1.760121 8 C 3.770743 2.352805 1.408318 2.574671 2.716750 9 C 5.071969 3.719460 2.537284 3.114889 2.717083 10 C 6.178902 4.745992 3.744480 4.471066 4.045384 11 H 7.164848 5.759996 4.663917 5.171330 4.557737 12 H 6.275148 4.803236 4.069392 5.076648 4.836919 13 H 5.368056 4.179352 2.829397 2.838217 2.102746 14 H 3.959784 2.491757 2.133629 3.530929 3.792525 15 H 2.178158 1.090272 2.124492 3.506733 4.296323 16 H 1.101536 2.108764 3.273002 3.851330 4.916308 17 H 1.101635 2.109763 3.272879 3.846116 4.875732 18 H 1.090009 2.165066 2.763524 2.690627 3.768098 6 7 8 9 10 6 H 0.000000 7 H 1.768196 0.000000 8 C 3.254095 3.322200 0.000000 9 C 3.796331 3.925245 1.420245 0.000000 10 C 5.123319 5.257336 2.408858 1.359839 0.000000 11 H 5.796467 5.951048 3.407369 2.138338 1.086145 12 H 5.720955 5.833334 2.661187 2.141905 1.087658 13 H 3.478645 3.634381 2.178013 1.085064 2.119028 14 H 4.143305 4.189199 1.089713 2.132465 2.582044 15 H 3.893588 3.842146 2.494646 3.910169 4.675703 16 H 3.662318 3.925594 4.356344 5.680716 6.714528 17 H 4.074674 3.531132 4.364592 5.693947 6.731021 18 H 2.581936 2.408992 4.139961 5.274516 6.507743 11 12 13 14 15 11 H 0.000000 12 H 1.851174 0.000000 13 H 2.465674 3.096418 0.000000 14 H 3.667204 2.361784 3.103493 0.000000 15 H 5.748504 4.483970 4.604164 2.137012 0.000000 16 H 7.719713 6.725609 6.036555 4.407580 2.496774 17 H 7.738194 6.741777 6.049949 4.416599 2.501469 18 H 7.411650 6.772163 5.350128 4.575836 3.104670 16 17 18 16 H 0.000000 17 H 1.741994 0.000000 18 H 1.789501 1.790327 0.000000 Stoichiometry C7H11(1+) Framework group C1[X(C7H11)] Deg. of freedom 48 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 2.940298 -0.503864 0.011650 2 6 0 1.495786 -0.790747 -0.006229 3 6 0 0.459079 0.134303 -0.010389 4 6 0 0.719500 1.622960 -0.004360 5 1 0 -0.195445 2.206253 -0.111548 6 1 0 1.199596 1.929976 0.931363 7 1 0 1.384200 1.904771 -0.826989 8 6 0 -0.829728 -0.433444 -0.009500 9 6 0 -2.075595 0.248232 0.005625 10 6 0 -3.238422 -0.456746 0.006186 11 1 0 -4.203812 0.040831 0.018484 12 1 0 -3.247972 -1.544298 -0.005591 13 1 0 -2.103754 1.332847 0.019065 14 1 0 -0.886332 -1.521649 -0.018460 15 1 0 1.225760 -1.847023 -0.013953 16 1 0 3.396412 -0.999911 0.883016 17 1 0 3.416009 -0.983072 -0.858786 18 1 0 3.189832 0.557107 0.025501 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6894513 1.2621221 1.0758614 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 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 **** 10 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 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 127 symmetry adapted basis functions of A symmetry. 127 basis functions, 240 primitive gaussians, 127 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.6343812200 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 127 RedAO= T EigKep= 2.06D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -273.071515491 A.U. after 15 cycles NFock= 15 Conv=0.91D-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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.42935 -10.42583 -10.40411 -10.39878 -10.38731 Alpha occ. eigenvalues -- -10.35540 -10.34536 -1.03531 -0.98211 -0.91963 Alpha occ. eigenvalues -- -0.87222 -0.82911 -0.74946 -0.72142 -0.68289 Alpha occ. eigenvalues -- -0.64746 -0.60978 -0.59968 -0.58738 -0.56992 Alpha occ. eigenvalues -- -0.56208 -0.55494 -0.53698 -0.53466 -0.51620 Alpha occ. eigenvalues -- -0.44214 Alpha virt. eigenvalues -- -0.30412 -0.17712 -0.10644 -0.07220 -0.05904 Alpha virt. eigenvalues -- -0.03962 -0.02493 -0.00788 0.00914 0.01264 Alpha virt. eigenvalues -- 0.02244 0.03299 0.04079 0.04291 0.08249 Alpha virt. eigenvalues -- 0.10490 0.15221 0.17785 0.21939 0.24186 Alpha virt. eigenvalues -- 0.29652 0.32242 0.32687 0.37050 0.37134 Alpha virt. eigenvalues -- 0.40107 0.40424 0.40804 0.42073 0.44382 Alpha virt. eigenvalues -- 0.48378 0.50018 0.52080 0.53103 0.55288 Alpha virt. eigenvalues -- 0.56147 0.59069 0.62035 0.65051 0.67717 Alpha virt. eigenvalues -- 0.69512 0.71025 0.73038 0.73704 0.74398 Alpha virt. eigenvalues -- 0.75929 0.77301 0.80200 0.81291 0.84033 Alpha virt. eigenvalues -- 0.86219 0.89918 0.96310 0.99715 1.06496 Alpha virt. eigenvalues -- 1.09962 1.10969 1.15193 1.21002 1.22388 Alpha virt. eigenvalues -- 1.26552 1.32653 1.34802 1.36387 1.50425 Alpha virt. eigenvalues -- 1.56208 1.62987 1.65855 1.69059 1.69404 Alpha virt. eigenvalues -- 1.74147 1.76527 1.81567 1.83097 1.88193 Alpha virt. eigenvalues -- 1.90767 1.91948 2.04088 2.05020 2.07739 Alpha virt. eigenvalues -- 2.10206 2.10859 2.17906 2.19259 2.23878 Alpha virt. eigenvalues -- 2.26005 2.31257 2.32539 2.35974 2.53500 Alpha virt. eigenvalues -- 2.58852 2.63871 2.86045 2.90548 3.87366 Alpha virt. eigenvalues -- 3.90806 3.94619 4.05877 4.10567 4.17467 Alpha virt. eigenvalues -- 4.40008 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.42935 -10.42583 -10.40411 -10.39878 -10.38731 1 1 C 1S -0.00002 0.00215 -0.00001 -0.00008 -0.00001 2 2S -0.00005 -0.00010 -0.00003 -0.00004 -0.00002 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0.00033 0.00139 0.00014 24 3PZ 0.00000 -0.00002 0.00000 -0.00001 -0.00001 25 4XX 0.00010 -0.00903 -0.00001 -0.00029 0.00002 26 4YY 0.00004 -0.00920 0.00001 -0.00025 0.00000 27 4ZZ -0.00005 -0.00948 -0.00002 -0.00003 -0.00001 28 4XY -0.00004 -0.00013 -0.00001 0.00016 -0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00799 0.01044 -0.00006 0.99276 0.00023 32 2S -0.00003 0.00008 -0.00006 0.04961 0.00003 33 2PX 0.00036 -0.00033 0.00001 -0.00011 0.00001 34 2PY 0.00011 0.00023 0.00000 -0.00033 -0.00004 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 3S 0.00503 0.00496 0.00080 -0.01777 -0.00081 37 3PX -0.00314 0.00302 -0.00108 0.00099 0.00009 38 3PY 0.00055 -0.00045 -0.00024 0.00088 0.00027 39 3PZ 0.00000 0.00001 -0.00001 0.00000 0.00001 40 4XX -0.00050 -0.00045 0.00003 -0.00901 0.00004 41 4YY -0.00043 -0.00050 -0.00003 -0.00908 0.00004 42 4ZZ -0.00025 -0.00026 -0.00002 -0.00939 0.00000 43 4XY -0.00012 0.00010 0.00001 -0.00004 0.00005 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00002 -0.00001 -0.00001 0.00218 -0.00005 47 2S -0.00005 -0.00006 -0.00003 -0.00001 -0.00003 48 2PX 0.00005 -0.00003 0.00002 0.00010 0.00004 49 2PY 0.00008 0.00010 0.00001 0.00023 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00002 0.00001 51 3S -0.00086 -0.00097 0.00014 0.00286 0.00026 52 3PX 0.00044 -0.00014 0.00015 -0.00086 -0.00017 53 3PY 0.00027 0.00029 -0.00019 -0.00156 0.00008 54 3PZ 0.00002 0.00002 0.00003 -0.00013 -0.00004 55 4XX 0.00001 0.00005 -0.00002 -0.00013 -0.00003 56 4YY 0.00003 0.00003 0.00001 -0.00045 -0.00003 57 4ZZ -0.00005 -0.00004 -0.00002 -0.00004 -0.00003 58 4XY -0.00004 0.00003 -0.00002 -0.00004 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 5 H 1S 0.00002 0.00004 -0.00001 -0.00011 -0.00001 62 2S 0.00017 0.00006 0.00021 -0.00029 -0.00033 63 6 H 1S 0.00003 0.00000 0.00000 -0.00016 0.00000 64 2S 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-0.00003 0.00038 -0.00003 0.00008 85 2PY 0.00020 -0.00001 0.00023 -0.00002 -0.00044 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00492 0.00001 0.00367 -0.00137 -0.01644 88 3PX 0.00256 0.00050 -0.00180 -0.00062 -0.00036 89 3PY -0.00046 0.00020 -0.00034 0.00032 0.00273 90 3PZ -0.00002 -0.00001 0.00001 0.00001 0.00003 91 4XX -0.00045 -0.00001 -0.00058 0.00004 -0.00910 92 4YY -0.00038 -0.00001 -0.00048 0.00006 -0.00930 93 4ZZ -0.00019 -0.00001 -0.00032 0.00001 -0.00961 94 4XY 0.00017 0.00000 -0.00006 -0.00003 0.00006 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00007 -0.00003 0.99251 0.00005 -0.02155 98 2S -0.00012 -0.00004 0.04910 -0.00005 -0.00154 99 2PX 0.00000 0.00000 0.00023 0.00000 -0.00031 100 2PY 0.00000 0.00001 0.00007 0.00003 -0.00017 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00040 0.00046 -0.01264 0.00028 0.00570 103 3PX 0.00005 0.00028 -0.00092 0.00045 0.00225 104 3PY 0.00032 0.00011 -0.00051 -0.00027 0.00038 105 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 106 4XX 0.00008 0.00001 -0.00922 0.00002 -0.00011 107 4YY 0.00004 0.00000 -0.00936 -0.00002 -0.00009 108 4ZZ -0.00004 -0.00002 -0.00974 -0.00002 0.00010 109 4XY 0.00001 0.00001 0.00012 0.00000 -0.00012 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S -0.00004 -0.00001 -0.00033 0.00003 -0.00002 113 2S 0.00004 0.00006 0.00206 0.00021 0.00011 114 12 H 1S 0.00001 -0.00003 -0.00031 -0.00006 -0.00014 115 2S 0.00004 0.00006 0.00210 -0.00008 -0.00050 116 13 H 1S -0.00014 -0.00004 -0.00009 0.00001 -0.00036 117 2S -0.00032 -0.00005 -0.00031 -0.00002 0.00158 118 14 H 1S -0.00036 -0.00004 -0.00007 -0.00004 -0.00009 119 2S 0.00151 -0.00023 -0.00030 -0.00001 -0.00039 120 15 H 1S -0.00002 -0.00035 -0.00001 -0.00007 -0.00004 121 2S -0.00011 0.00157 0.00018 -0.00016 0.00010 122 16 H 1S -0.00001 -0.00013 0.00000 0.00001 -0.00001 123 2S 0.00000 0.00049 -0.00001 -0.00004 -0.00002 124 17 H 1S -0.00001 -0.00013 -0.00001 0.00001 -0.00001 125 2S -0.00001 0.00050 -0.00002 -0.00003 -0.00002 126 18 H 1S -0.00002 -0.00015 0.00000 0.00004 -0.00001 127 2S 0.00005 -0.00043 0.00001 0.00001 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -10.35540 -10.34536 -1.03531 -0.98211 -0.91963 1 1 C 1S 0.99288 0.00018 -0.04003 0.06836 -0.13332 2 2S 0.05035 -0.00005 0.07402 -0.12906 0.25462 3 2PX -0.00030 0.00006 -0.03556 0.04541 -0.04315 4 2PY -0.00019 -0.00003 -0.00311 0.00759 -0.02323 5 2PZ 0.00000 -0.00001 -0.00035 0.00051 -0.00060 6 3S -0.01810 0.00072 0.06487 -0.10966 0.23143 7 3PX 0.00143 -0.00041 -0.00752 0.00777 -0.00520 8 3PY 0.00075 -0.00024 -0.00323 0.00239 -0.00363 9 3PZ 0.00002 0.00005 -0.00034 0.00026 -0.00005 10 4XX -0.00922 -0.00005 0.00427 -0.00426 0.00143 11 4YY -0.00918 -0.00004 -0.00108 0.00098 -0.00027 12 4ZZ -0.00922 -0.00008 -0.00163 0.00174 -0.00097 13 4XY 0.00001 0.00002 0.00074 -0.00084 0.00132 14 4XZ 0.00000 0.00000 0.00007 -0.00008 0.00004 15 4YZ 0.00000 0.00000 0.00002 -0.00002 0.00002 16 2 C 1S -0.00239 0.00001 -0.09577 0.09952 -0.07668 17 2S -0.00029 -0.00017 0.18915 -0.19922 0.15589 18 2PX -0.00032 -0.00005 -0.04619 -0.00369 0.12863 19 2PY -0.00010 -0.00010 0.04132 -0.03206 -0.02199 20 2PZ 0.00000 0.00000 0.00006 -0.00034 0.00118 21 3S 0.00436 0.00103 0.13292 -0.15058 0.10801 22 3PX 0.00324 -0.00130 -0.01955 0.00725 0.03127 23 3PY 0.00014 0.00053 0.00171 0.00487 -0.01441 24 3PZ 0.00003 -0.00001 -0.00005 0.00004 0.00037 25 4XX -0.00046 0.00010 0.00433 -0.00324 0.00364 26 4YY -0.00012 0.00002 0.00154 -0.00099 -0.00228 27 4ZZ -0.00010 -0.00009 -0.01013 0.00986 -0.00713 28 4XY -0.00004 -0.00005 -0.00433 0.00099 0.00744 29 4XZ 0.00000 0.00000 0.00011 -0.00015 0.00021 30 4YZ 0.00000 0.00000 0.00004 -0.00006 0.00010 31 3 C 1S 0.00006 -0.00238 -0.13120 0.05843 0.07162 32 2S 0.00001 -0.00017 0.25746 -0.11676 -0.14401 33 2PX -0.00011 -0.00003 -0.01611 -0.07695 0.08421 34 2PY -0.00004 -0.00031 -0.04808 0.02620 -0.02895 35 2PZ 0.00000 0.00000 0.00055 -0.00029 -0.00005 36 3S -0.00099 0.00309 0.14896 -0.05206 -0.08901 37 3PX 0.00150 0.00016 -0.00846 -0.02259 0.01382 38 3PY -0.00015 0.00432 0.00881 -0.01880 -0.03073 39 3PZ 0.00001 0.00000 0.00001 -0.00018 -0.00035 40 4XX -0.00006 -0.00015 0.00396 0.00267 0.00270 41 4YY 0.00008 -0.00049 0.00046 -0.00249 -0.00157 42 4ZZ -0.00004 -0.00009 -0.01331 0.00545 0.00647 43 4XY -0.00009 -0.00004 0.00046 0.00542 -0.00761 44 4XZ 0.00000 0.00000 0.00001 -0.00005 0.00004 45 4YZ 0.00000 0.00000 -0.00003 0.00001 -0.00006 46 4 C 1S -0.00022 0.99291 -0.05040 0.03016 0.06386 47 2S -0.00007 0.05027 0.09291 -0.05638 -0.12297 48 2PX -0.00004 -0.00003 -0.00901 -0.00781 0.01795 49 2PY 0.00005 -0.00028 -0.04360 0.02338 0.02568 50 2PZ 0.00000 0.00000 -0.00027 0.00006 0.00000 51 3S 0.00045 -0.01855 0.06681 -0.03897 -0.09647 52 3PX -0.00027 0.00032 0.00381 -0.00482 0.00789 53 3PY -0.00010 0.00156 -0.00552 -0.00108 -0.00503 54 3PZ -0.00002 0.00001 0.00087 -0.00013 0.00041 55 4XX -0.00004 -0.00914 -0.00116 0.00128 -0.00011 56 4YY -0.00005 -0.00922 0.00568 -0.00268 -0.00211 57 4ZZ -0.00005 -0.00913 -0.00223 0.00070 0.00108 58 4XY 0.00005 -0.00004 0.00139 0.00056 -0.00174 59 4XZ 0.00000 0.00000 -0.00001 0.00011 -0.00016 60 4YZ 0.00000 0.00000 0.00003 -0.00002 0.00004 61 5 H 1S -0.00003 -0.00003 0.02404 -0.00988 -0.04059 62 2S -0.00010 0.00291 0.00511 0.00250 -0.00259 63 6 H 1S -0.00001 0.00003 0.02223 -0.01655 -0.03408 64 2S -0.00006 0.00271 -0.00168 -0.00064 -0.00331 65 7 H 1S -0.00002 0.00004 0.02236 -0.01740 -0.03287 66 2S -0.00008 0.00269 -0.00078 -0.00125 -0.00242 67 8 C 1S -0.00002 0.00001 -0.12103 -0.05785 0.05923 68 2S -0.00016 -0.00014 0.24089 0.11633 -0.12195 69 2PX -0.00002 -0.00002 0.03046 -0.11081 -0.08278 70 2PY 0.00001 -0.00009 0.03344 0.01904 -0.02655 71 2PZ 0.00000 0.00000 0.00046 0.00078 0.00024 72 3S 0.00141 0.00094 0.15655 0.08128 -0.09158 73 3PX 0.00143 0.00062 0.00807 -0.05183 -0.03652 74 3PY 0.00048 -0.00045 -0.01360 -0.00517 0.00739 75 3PZ -0.00001 -0.00001 -0.00001 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0.08568 -0.02300 0.17864 -0.00472 112 11 H 1S -0.02172 0.02028 -0.12110 -0.00429 0.17975 113 2S 0.06064 0.02533 0.06978 0.01528 0.02027 114 12 H 1S -0.08131 -0.04299 -0.09289 -0.02311 -0.13005 115 2S -0.09205 -0.02892 -0.10411 -0.01587 0.02648 116 13 H 1S 0.10990 0.01333 0.14195 0.01238 -0.16173 117 2S 0.01194 0.03897 -0.05395 -0.00104 0.19055 118 14 H 1S -0.25906 -0.10678 0.11982 0.01653 -0.10091 119 2S 0.28272 0.14956 0.07791 0.01608 0.08131 120 15 H 1S 0.01497 -0.00681 0.22971 0.02850 -0.04413 121 2S -0.06823 -0.04849 -0.28426 -0.03151 0.04402 122 16 H 1S 0.13273 0.10594 -0.05428 0.04282 -0.00176 123 2S -0.00196 -0.01869 0.03014 -0.02753 0.02273 124 17 H 1S 0.18065 0.00687 -0.04290 -0.05983 0.00279 125 2S -0.00825 0.01302 0.02117 0.03662 0.02206 126 18 H 1S -0.27128 -0.07952 -0.00425 0.00097 -0.12994 127 2S -0.03897 -0.04864 -0.09927 -0.00459 0.09832 116 117 118 119 120 V V V V V Eigenvalues -- 2.53500 2.58852 2.63871 2.86045 2.90548 1 1 C 1S 0.02474 -0.02840 0.02901 -0.01775 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112 11 H 1S 0.00402 -0.00084 -0.00070 0.00299 0.00000 113 2S 0.00294 -0.00156 -0.00054 0.00046 0.00000 114 12 H 1S -0.00120 0.00754 -0.00072 0.00000 0.00000 115 2S -0.00300 0.00502 -0.00051 0.00000 0.00000 116 13 H 1S -0.00004 0.00012 0.00000 0.00007 0.00000 117 2S -0.00054 0.00093 0.00007 0.00010 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00012 0.00010 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 4YZ 0.00013 112 11 H 1S 0.00000 0.21017 113 2S 0.00000 0.07957 0.07755 114 12 H 1S 0.00000 -0.00049 -0.00568 0.21144 115 2S 0.00000 -0.00637 -0.01407 0.08489 0.09044 116 13 H 1S 0.00000 -0.00002 -0.00079 0.00000 0.00036 117 2S 0.00000 -0.00063 -0.00226 0.00028 0.00298 118 14 H 1S 0.00000 0.00000 0.00001 0.00000 0.00048 119 2S 0.00000 0.00000 0.00005 0.00063 0.00393 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.21342 117 2S 0.08929 0.10107 118 14 H 1S 0.00000 0.00031 0.21609 119 2S 0.00034 0.00320 0.09297 0.11338 120 15 H 1S 0.00000 0.00000 -0.00002 0.00091 0.21558 121 2S 0.00000 0.00000 0.00072 0.00601 0.09146 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 123 2S 0.00000 0.00000 0.00000 -0.00002 -0.00033 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2S 0.00000 0.00000 0.00000 -0.00001 -0.00032 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00032 121 122 123 124 125 121 2S 0.10841 122 16 H 1S -0.00034 0.20457 123 2S -0.00091 0.08539 0.09166 124 17 H 1S -0.00033 -0.00020 -0.00443 0.20455 125 2S -0.00087 -0.00444 -0.01100 0.08539 0.09168 126 18 H 1S 0.00032 -0.00038 -0.00489 -0.00038 -0.00490 127 2S 0.00299 -0.00491 -0.01108 -0.00491 -0.01109 126 127 126 18 H 1S 0.21000 127 2S 0.08758 0.09496 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.67721 3 2PX 0.69284 4 2PY 0.75165 5 2PZ 0.72020 6 3S 0.66458 7 3PX 0.24642 8 3PY 0.37429 9 3PZ 0.38243 10 4XX -0.00147 11 4YY 0.00822 12 4ZZ 0.00438 13 4XY 0.00563 14 4XZ 0.00485 15 4YZ 0.00593 16 2 C 1S 1.99207 17 2S 0.74571 18 2PX 0.79135 19 2PY 0.78112 20 2PZ 0.39559 21 3S 0.57805 22 3PX 0.20889 23 3PY 0.25644 24 3PZ 0.30338 25 4XX 0.00259 26 4YY 0.01153 27 4ZZ -0.02457 28 4XY 0.01191 29 4XZ 0.00755 30 4YZ 0.00161 31 3 C 1S 1.99190 32 2S 0.71785 33 2PX 0.74929 34 2PY 0.75874 35 2PZ 0.56238 36 3S 0.45379 37 3PX 0.14019 38 3PY 0.06009 39 3PZ 0.38327 40 4XX 0.00124 41 4YY 0.00245 42 4ZZ -0.02288 43 4XY 0.01599 44 4XZ 0.00213 45 4YZ 0.00723 46 4 C 1S 1.99185 47 2S 0.67297 48 2PX 0.73980 49 2PY 0.67646 50 2PZ 0.73710 51 3S 0.66964 52 3PX 0.38027 53 3PY 0.26809 54 3PZ 0.37892 55 4XX 0.00420 56 4YY -0.00089 57 4ZZ 0.00545 58 4XY 0.00741 59 4XZ 0.00780 60 4YZ 0.00425 61 5 H 1S 0.52600 62 2S 0.28199 63 6 H 1S 0.51682 64 2S 0.26944 65 7 H 1S 0.51828 66 2S 0.27130 67 8 C 1S 1.99205 68 2S 0.74574 69 2PX 0.79338 70 2PY 0.77771 71 2PZ 0.42035 72 3S 0.55257 73 3PX 0.22378 74 3PY 0.25242 75 3PZ 0.33068 76 4XX 0.00407 77 4YY 0.01263 78 4ZZ -0.02457 79 4XY 0.01013 80 4XZ 0.00839 81 4YZ 0.00105 82 9 C 1S 1.99180 83 2S 0.71490 84 2PX 0.75340 85 2PY 0.77122 86 2PZ 0.56456 87 3S 0.49311 88 3PX 0.16678 89 3PY 0.20787 90 3PZ 0.40376 91 4XX 0.00198 92 4YY 0.01392 93 4ZZ -0.02388 94 4XY 0.01132 95 4XZ 0.00280 96 4YZ 0.00250 97 10 C 1S 1.99188 98 2S 0.73389 99 2PX 0.79647 100 2PY 0.78122 101 2PZ 0.41728 102 3S 0.64238 103 3PX 0.26925 104 3PY 0.29318 105 3PZ 0.31743 106 4XX 0.01072 107 4YY 0.01390 108 4ZZ -0.02566 109 4XY 0.00922 110 4XZ 0.00384 111 4YZ 0.00107 112 11 H 1S 0.51924 113 2S 0.24283 114 12 H 1S 0.52167 115 2S 0.25602 116 13 H 1S 0.52488 117 2S 0.26794 118 14 H 1S 0.52783 119 2S 0.26687 120 15 H 1S 0.52730 121 2S 0.25913 122 16 H 1S 0.50596 123 2S 0.25568 124 17 H 1S 0.50587 125 2S 0.25564 126 18 H 1S 0.52125 127 2S 0.26635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.144839 0.362940 -0.036126 -0.005310 0.000209 0.000976 2 C 0.362940 4.985353 0.507301 -0.066574 0.004800 -0.005069 3 C -0.036126 0.507301 4.682060 0.387969 -0.023398 -0.024830 4 C -0.005310 -0.066574 0.387969 5.174056 0.367878 0.369616 5 H 0.000209 0.004800 -0.023398 0.367878 0.506353 -0.023644 6 H 0.000976 -0.005069 -0.024830 0.369616 -0.023644 0.492055 7 H 0.001111 -0.006304 -0.024729 0.369742 -0.023485 -0.024831 8 C 0.004292 -0.002842 0.480539 -0.063865 -0.011564 0.001553 9 C -0.000207 0.006242 -0.029314 -0.006656 0.004731 0.000155 10 C 0.000003 -0.000389 0.003752 0.000681 0.000143 -0.000007 11 H 0.000000 0.000002 -0.000130 0.000002 0.000003 0.000000 12 H 0.000000 0.000001 0.000278 -0.000004 0.000004 0.000000 13 H 0.000000 0.000267 -0.004761 0.001695 0.006124 -0.000103 14 H 0.000306 -0.007602 -0.041913 0.004478 -0.000011 -0.000111 15 H -0.042518 0.362161 -0.045770 0.004447 -0.000112 -0.000086 16 H 0.359244 -0.022667 0.000948 0.000139 -0.000005 0.000149 17 H 0.359153 -0.022791 0.001003 0.000074 -0.000004 -0.000052 18 H 0.380067 -0.031607 -0.009226 0.004976 -0.000030 0.000489 7 8 9 10 11 12 1 C 0.001111 0.004292 -0.000207 0.000003 0.000000 0.000000 2 C -0.006304 -0.002842 0.006242 -0.000389 0.000002 0.000001 3 C -0.024729 0.480539 -0.029314 0.003752 -0.000130 0.000278 4 C 0.369742 -0.063865 -0.006656 0.000681 0.000002 -0.000004 5 H -0.023485 -0.011564 0.004731 0.000143 0.000003 0.000004 6 H -0.024831 0.001553 0.000155 -0.000007 0.000000 0.000000 7 H 0.494010 0.002771 0.000048 -0.000006 0.000000 0.000000 8 C 0.002771 4.950790 0.445081 -0.010426 0.002763 -0.006664 9 C 0.000048 0.445081 4.853219 0.540556 -0.022682 -0.040581 10 C -0.000006 -0.010426 0.540556 5.024923 0.365461 0.370947 11 H 0.000000 0.002763 -0.022682 0.365461 0.446877 -0.026608 12 H 0.000000 -0.006664 -0.040581 0.370947 -0.026608 0.471670 13 H -0.000093 -0.044700 0.374300 -0.036748 -0.003690 0.003618 14 H -0.000107 0.359822 -0.049312 -0.002797 0.000068 0.005027 15 H -0.000055 -0.007153 0.000462 -0.000012 0.000000 0.000001 16 H -0.000067 -0.000175 0.000003 0.000000 0.000000 0.000000 17 H 0.000176 -0.000162 0.000003 0.000000 0.000000 0.000000 18 H 0.001393 0.000323 0.000004 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000306 -0.042518 0.359244 0.359153 0.380067 2 C 0.000267 -0.007602 0.362161 -0.022667 -0.022791 -0.031607 3 C -0.004761 -0.041913 -0.045770 0.000948 0.001003 -0.009226 4 C 0.001695 0.004478 0.004447 0.000139 0.000074 0.004976 5 H 0.006124 -0.000011 -0.000112 -0.000005 -0.000004 -0.000030 6 H -0.000103 -0.000111 -0.000086 0.000149 -0.000052 0.000489 7 H -0.000093 -0.000107 -0.000055 -0.000067 0.000176 0.001393 8 C -0.044700 0.359822 -0.007153 -0.000175 -0.000162 0.000323 9 C 0.374300 -0.049312 0.000462 0.000003 0.000003 0.000004 10 C -0.036748 -0.002797 -0.000012 0.000000 0.000000 0.000000 11 H -0.003690 0.000068 0.000000 0.000000 0.000000 0.000000 12 H 0.003618 0.005027 0.000001 0.000000 0.000000 0.000000 13 H 0.493069 0.003843 0.000004 0.000000 0.000000 0.000000 14 H 0.003843 0.515413 0.007625 -0.000016 -0.000014 0.000004 15 H 0.000004 0.007625 0.506915 -0.001590 -0.001534 0.003639 16 H 0.000000 -0.000016 -0.001590 0.467011 -0.020075 -0.021263 17 H 0.000000 -0.000014 -0.001534 -0.020075 0.467006 -0.021275 18 H 0.000000 0.000004 0.003639 -0.021263 -0.021275 0.480113 Mulliken charges: 1 1 C -0.528980 2 C -0.063223 3 C 0.176346 4 C -0.543344 5 H 0.192009 6 H 0.213740 7 H 0.210426 8 C -0.100383 9 C -0.076053 10 C -0.256080 11 H 0.237935 12 H 0.222309 13 H 0.207175 14 H 0.205298 15 H 0.213574 16 H 0.238366 17 H 0.238493 18 H 0.212393 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160271 2 C 0.150352 3 C 0.176346 4 C 0.072830 8 C 0.104915 9 C 0.131122 10 C 0.204164 Electronic spatial extent (au): = 1082.8267 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9226 Y= -1.5047 Z= 0.0221 Tot= 1.7651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.8036 YY= -32.8498 ZZ= -42.5710 XY= -0.5239 XZ= -0.0163 YZ= 0.0651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.2713 YY= -4.7750 ZZ= -14.4962 XY= -0.5239 XZ= -0.0163 YZ= 0.0651 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.5753 YYY= -2.8832 ZZZ= 0.2812 XYY= -0.0978 XXY= -14.4191 XXZ= 0.1538 XZZ= 5.7583 YZZ= -0.0606 YYZ= -0.0003 XYZ= -0.0627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -728.1651 YYYY= -233.5946 ZZZZ= -54.1191 XXXY= -8.3157 XXXZ= -1.3742 YYYX= 2.8901 YYYZ= 0.1139 ZZZX= 0.3063 ZZZY= 0.4611 XXYY= -193.1127 XXZZ= -193.5469 YYZZ= -50.2462 XXYZ= -0.1454 YYXZ= 0.2451 ZZXY= -1.9935 N-N= 2.736343812200D+02 E-N=-1.168018270949D+03 KE= 2.702830469882D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.429351 15.881947 2 O -10.425834 15.882722 3 O -10.404113 15.880277 4 O -10.398782 15.881635 5 O -10.387312 15.879571 6 O -10.355403 15.880397 7 O -10.345360 15.881368 8 O -1.035308 1.508311 9 O -0.982114 1.536547 10 O -0.919634 1.489200 11 O -0.872219 1.397914 12 O -0.829110 1.483988 13 O -0.749464 1.398578 14 O -0.721417 1.249916 15 O -0.682890 1.098682 16 O -0.647455 1.197003 17 O -0.609777 1.298856 18 O -0.599683 0.923564 19 O -0.587380 1.269629 20 O -0.569921 0.991842 21 O -0.562085 1.232640 22 O -0.554940 1.190306 23 O -0.536981 1.267402 24 O -0.534655 1.259578 25 O -0.516198 1.038533 26 O -0.442141 1.141117 27 V -0.304120 1.291019 28 V -0.177116 1.428970 29 V -0.106439 1.428915 30 V -0.072201 0.961098 31 V -0.059040 1.005574 32 V -0.039618 1.021750 33 V -0.024934 1.016963 34 V -0.007876 1.078957 35 V 0.009139 1.049999 36 V 0.012641 0.967411 37 V 0.022439 1.275553 38 V 0.032986 1.104666 39 V 0.040788 1.272055 40 V 0.042912 1.290338 41 V 0.082491 1.354840 42 V 0.104896 1.887163 43 V 0.152213 1.558829 44 V 0.177851 1.552229 45 V 0.219391 1.398832 46 V 0.241855 1.763232 47 V 0.296517 1.631891 48 V 0.322419 1.883336 49 V 0.326874 1.919855 50 V 0.370499 1.959153 51 V 0.371343 2.090837 52 V 0.401067 2.029532 53 V 0.404240 2.196816 54 V 0.408038 1.876912 55 V 0.420732 1.986141 56 V 0.443816 1.947533 57 V 0.483776 2.281697 58 V 0.500182 1.979623 59 V 0.520804 2.116957 60 V 0.531032 2.124650 61 V 0.552875 2.440350 62 V 0.561474 2.158887 63 V 0.590690 2.531768 64 V 0.620349 2.258507 65 V 0.650513 2.621558 66 V 0.677174 2.677857 67 V 0.695120 2.553835 68 V 0.710253 2.416355 69 V 0.730382 2.531710 70 V 0.737038 2.509102 71 V 0.743975 2.520156 72 V 0.759288 2.647898 73 V 0.773013 2.589527 74 V 0.802001 2.415249 75 V 0.812910 2.576602 76 V 0.840335 2.307454 77 V 0.862190 2.656131 78 V 0.899178 2.187206 79 V 0.963097 2.217213 80 V 0.997153 2.357375 81 V 1.064958 2.372135 82 V 1.099617 2.429385 83 V 1.109687 2.474406 84 V 1.151930 2.514157 85 V 1.210022 2.582052 86 V 1.223884 2.554922 87 V 1.265525 2.562822 88 V 1.326530 2.688543 89 V 1.348024 2.582546 90 V 1.363873 2.726796 91 V 1.504248 2.859936 92 V 1.562075 3.076434 93 V 1.629867 3.192285 94 V 1.658554 3.104676 95 V 1.690587 3.139324 96 V 1.694040 3.034618 97 V 1.741473 3.388988 98 V 1.765266 3.284588 99 V 1.815670 3.222907 100 V 1.830970 3.399856 101 V 1.881933 3.442086 102 V 1.907667 3.328835 103 V 1.919481 3.487465 104 V 2.040880 3.667923 105 V 2.050205 3.557284 106 V 2.077391 3.702944 107 V 2.102058 3.671704 108 V 2.108594 3.627656 109 V 2.179062 3.795391 110 V 2.192595 3.653289 111 V 2.238776 3.841322 112 V 2.260054 3.770386 113 V 2.312567 4.034254 114 V 2.325386 3.817254 115 V 2.359737 4.198674 116 V 2.535003 4.628852 117 V 2.588517 4.571230 118 V 2.638706 4.515998 119 V 2.860453 4.867133 120 V 2.905476 4.956400 121 V 3.873664 10.181641 122 V 3.908059 10.160193 123 V 3.946188 10.117505 124 V 4.058775 10.219442 125 V 4.105665 10.185705 126 V 4.174669 10.098741 127 V 4.400085 10.122668 Total kinetic energy from orbitals= 2.702830469882D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286696/Gau-10931.EIn" output file "/scratch/webmo-13362/286696/Gau-10931.EOu" message file "/scratch/webmo-13362/286696/Gau-10931.EMs" fchk file "/scratch/webmo-13362/286696/Gau-10931.EFC" mat. el file "/scratch/webmo-13362/286696/Gau-10931.EUF" Writing Wrt12E file "/scratch/webmo-13362/286696/Gau-10931.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 8128 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C7H11(+1) C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.35537 2 C 1 s Val( 2s) 1.12244 -0.36664 3 C 1 s Ryd( 3s) 0.00058 1.13980 4 C 1 s Ryd( 4s) 0.00001 4.04965 5 C 1 px Val( 2p) 1.08483 -0.23134 6 C 1 px Ryd( 3p) 0.00166 0.38185 7 C 1 py Val( 2p) 1.28482 -0.26141 8 C 1 py Ryd( 3p) 0.00321 0.52115 9 C 1 pz Val( 2p) 1.25696 -0.26996 10 C 1 pz Ryd( 3p) 0.00048 0.45702 11 C 1 dxy Ryd( 3d) 0.00041 1.81212 12 C 1 dxz Ryd( 3d) 0.00045 1.79617 13 C 1 dyz Ryd( 3d) 0.00111 1.80203 14 C 1 dx2y2 Ryd( 3d) 0.00116 2.06575 15 C 1 dz2 Ryd( 3d) 0.00095 1.91068 16 C 2 s Cor( 1s) 2.00000 -10.42580 17 C 2 s Val( 2s) 1.00896 -0.33319 18 C 2 s Ryd( 3s) 0.00080 0.85337 19 C 2 s Ryd( 4s) 0.00007 3.98571 20 C 2 px Val( 2p) 1.05274 -0.20032 21 C 2 px Ryd( 3p) 0.00288 0.64446 22 C 2 py Val( 2p) 1.17901 -0.24022 23 C 2 py Ryd( 3p) 0.00322 0.75349 24 C 2 pz Val( 2p) 0.67080 -0.30121 25 C 2 pz Ryd( 3p) 0.00076 0.42506 26 C 2 dxy Ryd( 3d) 0.00111 2.09952 27 C 2 dxz Ryd( 3d) 0.00079 1.71045 28 C 2 dyz Ryd( 3d) 0.00022 1.58939 29 C 2 dx2y2 Ryd( 3d) 0.00118 2.16090 30 C 2 dz2 Ryd( 3d) 0.00073 1.97332 31 C 3 s Cor( 1s) 2.00000 -10.39876 32 C 3 s Val( 2s) 0.91214 -0.27495 33 C 3 s Ryd( 3s) 0.00043 0.81036 34 C 3 s Ryd( 4s) 0.00008 4.09288 35 C 3 px Val( 2p) 1.07212 -0.20828 36 C 3 px Ryd( 3p) 0.00377 0.72792 37 C 3 py Val( 2p) 1.10184 -0.21630 38 C 3 py Ryd( 3p) 0.00436 0.95329 39 C 3 pz Val( 2p) 0.99405 -0.29400 40 C 3 pz Ryd( 3p) 0.00134 0.49916 41 C 3 dxy Ryd( 3d) 0.00105 2.26529 42 C 3 dxz Ryd( 3d) 0.00019 1.72744 43 C 3 dyz Ryd( 3d) 0.00091 1.72157 44 C 3 dx2y2 Ryd( 3d) 0.00070 2.20239 45 C 3 dz2 Ryd( 3d) 0.00052 2.07860 46 C 4 s Cor( 1s) 1.99999 -10.34532 47 C 4 s Val( 2s) 1.10662 -0.34569 48 C 4 s Ryd( 3s) 0.00024 1.18334 49 C 4 s Ryd( 4s) 0.00002 4.06789 50 C 4 px Val( 2p) 1.27229 -0.25271 51 C 4 px Ryd( 3p) 0.00251 0.54821 52 C 4 py Val( 2p) 1.05951 -0.21232 53 C 4 py Ryd( 3p) 0.00156 0.40106 54 C 4 pz Val( 2p) 1.27288 -0.25216 55 C 4 pz Ryd( 3p) 0.00057 0.48924 56 C 4 dxy Ryd( 3d) 0.00070 1.98207 57 C 4 dxz Ryd( 3d) 0.00122 1.92882 58 C 4 dyz Ryd( 3d) 0.00033 1.69480 59 C 4 dx2y2 Ryd( 3d) 0.00076 1.98345 60 C 4 dz2 Ryd( 3d) 0.00102 1.94411 61 H 5 s Val( 1s) 0.74042 -0.04045 62 H 5 s Ryd( 2s) 0.00048 0.57525 63 H 6 s Val( 1s) 0.72218 -0.04079 64 H 6 s Ryd( 2s) 0.00051 0.52483 65 H 7 s Val( 1s) 0.72444 -0.04096 66 H 7 s Ryd( 2s) 0.00050 0.53683 67 C 8 s Cor( 1s) 2.00000 -10.42932 68 C 8 s Val( 2s) 0.99783 -0.32173 69 C 8 s Ryd( 3s) 0.00097 0.90700 70 C 8 s Ryd( 4s) 0.00007 3.91722 71 C 8 px Val( 2p) 1.05239 -0.19852 72 C 8 px Ryd( 3p) 0.00297 0.63422 73 C 8 py Val( 2p) 1.19961 -0.25944 74 C 8 py Ryd( 3p) 0.00543 0.91434 75 C 8 pz Val( 2p) 0.72524 -0.30821 76 C 8 pz Ryd( 3p) 0.00008 0.42324 77 C 8 dxy Ryd( 3d) 0.00088 2.13986 78 C 8 dxz Ryd( 3d) 0.00093 1.72663 79 C 8 dyz Ryd( 3d) 0.00016 1.56096 80 C 8 dx2y2 Ryd( 3d) 0.00127 2.21049 81 C 8 dz2 Ryd( 3d) 0.00073 1.99483 82 C 9 s Cor( 1s) 2.00000 -10.38729 83 C 9 s Val( 2s) 0.99503 -0.30585 84 C 9 s Ryd( 3s) 0.00112 0.90892 85 C 9 s Ryd( 4s) 0.00005 3.90409 86 C 9 px Val( 2p) 1.06209 -0.19918 87 C 9 px Ryd( 3p) 0.00437 0.55684 88 C 9 py Val( 2p) 1.22670 -0.24224 89 C 9 py Ryd( 3p) 0.00449 0.87992 90 C 9 pz Val( 2p) 1.00724 -0.29780 91 C 9 pz Ryd( 3p) 0.00069 0.43766 92 C 9 dxy Ryd( 3d) 0.00091 2.20491 93 C 9 dxz Ryd( 3d) 0.00026 1.74500 94 C 9 dyz Ryd( 3d) 0.00053 1.60373 95 C 9 dx2y2 Ryd( 3d) 0.00107 2.16760 96 C 9 dz2 Ryd( 3d) 0.00075 2.02913 97 C 10 s Cor( 1s) 2.00000 -10.40408 98 C 10 s Val( 2s) 1.10370 -0.36198 99 C 10 s Ryd( 3s) 0.00065 0.96660 100 C 10 s Ryd( 4s) 0.00002 3.73494 101 C 10 px Val( 2p) 1.14662 -0.20999 102 C 10 px Ryd( 3p) 0.00297 0.50475 103 C 10 py Val( 2p) 1.19555 -0.23024 104 C 10 py Ryd( 3p) 0.00360 0.65847 105 C 10 pz Val( 2p) 0.71623 -0.29765 106 C 10 pz Ryd( 3p) 0.00055 0.39711 107 C 10 dxy Ryd( 3d) 0.00114 2.06546 108 C 10 dxz Ryd( 3d) 0.00060 1.63596 109 C 10 dyz Ryd( 3d) 0.00015 1.54114 110 C 10 dx2y2 Ryd( 3d) 0.00133 2.06060 111 C 10 dz2 Ryd( 3d) 0.00096 1.91558 112 H 11 s Val( 1s) 0.74051 -0.05459 113 H 11 s Ryd( 2s) 0.00036 0.44266 114 H 12 s Val( 1s) 0.76008 -0.07422 115 H 12 s Ryd( 2s) 0.00071 0.46074 116 H 13 s Val( 1s) 0.73010 -0.04828 117 H 13 s Ryd( 2s) 0.00071 0.48809 118 H 14 s Val( 1s) 0.74426 -0.08632 119 H 14 s Ryd( 2s) 0.00142 0.45695 120 H 15 s Val( 1s) 0.74812 -0.07772 121 H 15 s Ryd( 2s) 0.00131 0.44961 122 H 16 s Val( 1s) 0.69447 -0.05295 123 H 16 s Ryd( 2s) 0.00050 0.50776 124 H 17 s Val( 1s) 0.69449 -0.05307 125 H 17 s Ryd( 2s) 0.00051 0.50781 126 H 18 s Val( 1s) 0.72941 -0.04029 127 H 18 s Ryd( 2s) 0.00054 0.55512 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.75907 1.99999 4.74905 0.01003 6.75907 C 2 0.07672 2.00000 3.91151 0.01177 5.92328 C 3 -0.09350 2.00000 4.08015 0.01336 6.09350 C 4 -0.72021 1.99999 4.71130 0.00892 6.72021 H 5 0.25910 0.00000 0.74042 0.00048 0.74090 H 6 0.27731 0.00000 0.72218 0.00051 0.72269 H 7 0.27506 0.00000 0.72444 0.00050 0.72494 C 8 0.01144 2.00000 3.97507 0.01350 5.98856 C 9 -0.30531 2.00000 4.29107 0.01424 6.30531 C 10 -0.17406 2.00000 4.16210 0.01196 6.17406 H 11 0.25913 0.00000 0.74051 0.00036 0.74087 H 12 0.23921 0.00000 0.76008 0.00071 0.76079 H 13 0.26920 0.00000 0.73010 0.00071 0.73080 H 14 0.25432 0.00000 0.74426 0.00142 0.74568 H 15 0.25057 0.00000 0.74812 0.00131 0.74943 H 16 0.30503 0.00000 0.69447 0.00050 0.69497 H 17 0.30501 0.00000 0.69449 0.00051 0.69499 H 18 0.27006 0.00000 0.72941 0.00054 0.72994 ==================================================================== * Total * 1.00000 13.99997 37.90871 0.09132 52.00000 Natural Population --------------------------------------------------------- Core 13.99997 ( 99.9998% of 14) Valence 37.90871 ( 99.7598% of 38) Natural Minimal Basis 51.90868 ( 99.8244% of 52) Natural Rydberg Basis 0.09132 ( 0.1756% of 52) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.12)2p( 3.63)3p( 0.01) C 2 [core]2s( 1.01)2p( 2.90)3p( 0.01) C 3 [core]2s( 0.91)2p( 3.17)3p( 0.01) C 4 [core]2s( 1.11)2p( 3.60) H 5 1s( 0.74) H 6 1s( 0.72) H 7 1s( 0.72) C 8 [core]2s( 1.00)2p( 2.98)3p( 0.01) C 9 [core]2s( 1.00)2p( 3.30)3p( 0.01) C 10 [core]2s( 1.10)2p( 3.06)3p( 0.01) H 11 1s( 0.74) H 12 1s( 0.76) H 13 1s( 0.73) H 14 1s( 0.74) H 15 1s( 0.75) H 16 1s( 0.69) H 17 1s( 0.69) H 18 1s( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 49.65192 2.34808 7 17 0 2 2 3 2 2 1.69 50.33951 1.66049 7 18 0 1 1 2 3 2 1.55 50.89829 1.10171 7 19 0 0 0 2 4 2 1.49 50.89829 1.10171 7 19 0 0 0 2 5 2 1.42 50.89829 1.10171 7 19 0 0 0 2 6 2 1.40 50.89829 1.10171 7 19 0 0 0 2 7 2 1.55 50.89829 1.10171 7 19 0 0 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99997 (100.000% of 14) Valence Lewis 36.89832 ( 97.101% of 38) ================== ============================= Total Lewis 50.89829 ( 97.881% of 52) ----------------------------------------------------- Valence non-Lewis 1.04431 ( 2.008% of 52) Rydberg non-Lewis 0.05740 ( 0.110% of 52) ================== ============================= Total non-Lewis 1.10171 ( 2.119% of 52) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99055) BD ( 1) C 1- C 2 ( 48.95%) 0.6996* C 1 s( 28.01%)p 2.57( 71.92%)d 0.00( 0.07%) 0.0000 0.5289 0.0194 -0.0002 -0.8359 -0.0209 -0.1407 -0.0084 -0.0107 -0.0003 0.0092 0.0006 0.0001 0.0222 -0.0127 ( 51.05%) 0.7145* C 2 s( 34.56%)p 1.89( 65.38%)d 0.00( 0.05%) 0.0000 0.5878 -0.0088 -0.0004 0.7883 0.0094 0.1787 -0.0193 0.0076 0.0002 0.0094 0.0005 0.0001 0.0166 -0.0135 9. (1.94416) BD ( 1) C 1- H 16 ( 64.47%) 0.8029* C 1 s( 23.04%)p 3.34( 76.88%)d 0.00( 0.08%) 0.0000 0.4799 -0.0063 0.0000 0.3569 0.0113 -0.3757 0.0136 0.7071 -0.0062 -0.0081 0.0099 -0.0213 -0.0025 0.0136 ( 35.53%) 0.5961* H 16 s(100.00%) 1.0000 0.0006 10. (1.94401) BD ( 1) C 1- H 17 ( 64.47%) 0.8029* C 1 s( 23.03%)p 3.34( 76.89%)d 0.00( 0.08%) 0.0000 0.4798 -0.0063 0.0000 0.3727 0.0112 -0.3620 0.0134 -0.7062 0.0066 -0.0083 -0.0107 0.0207 -0.0018 0.0139 ( 35.53%) 0.5961* H 17 s(100.00%) 1.0000 0.0006 11. (1.98969) BD ( 1) C 1- H 18 ( 63.55%) 0.7972* C 1 s( 25.96%)p 2.85( 73.96%)d 0.00( 0.08%) 0.0000 0.5095 -0.0033 0.0001 0.1800 0.0191 0.8406 -0.0108 0.0102 0.0003 0.0067 0.0001 0.0006 -0.0218 -0.0152 ( 36.45%) 0.6038* H 18 s(100.00%) 1.0000 0.0004 12. (1.98278) BD ( 1) C 2- C 3 ( 48.84%) 0.6989* C 2 s( 37.14%)p 1.69( 62.79%)d 0.00( 0.07%) 0.0000 0.6093 -0.0097 -0.0031 -0.5772 -0.0074 0.5427 0.0049 -0.0048 -0.0003 -0.0229 0.0002 -0.0001 0.0014 -0.0146 ( 51.16%) 0.7153* C 3 s( 33.65%)p 1.97( 66.29%)d 0.00( 0.06%) 0.0000 0.5801 -0.0066 -0.0005 0.6300 0.0098 -0.5157 0.0001 -0.0007 -0.0001 -0.0199 0.0002 -0.0001 -0.0001 -0.0143 13. (1.55337) BD ( 2) C 2- C 3 ( 38.77%) 0.6227* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0005 0.0000 0.0000 -0.0096 0.0000 -0.0019 0.0001 0.9995 -0.0067 -0.0001 -0.0242 0.0190 0.0002 -0.0002 ( 61.23%) 0.7825* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0003 -0.0002 0.0000 -0.0014 0.0003 -0.0034 0.0001 0.9997 -0.0082 0.0001 0.0004 -0.0245 -0.0002 0.0001 14. (1.98114) BD ( 1) C 2- H 15 ( 62.67%) 0.7916* C 2 s( 28.26%)p 2.54( 71.65%)d 0.00( 0.09%) 0.0000 0.5314 0.0155 0.0031 -0.2103 0.0190 -0.8196 0.0093 -0.0039 0.0001 0.0131 0.0001 0.0004 -0.0215 -0.0172 ( 37.33%) 0.6110* H 15 s(100.00%) 1.0000 0.0031 15. (1.98227) BD ( 1) C 3- C 4 ( 52.78%) 0.7265* C 3 s( 33.21%)p 2.01( 66.76%)d 0.00( 0.04%) 0.0000 0.5762 0.0107 0.0010 0.1297 -0.0017 0.8066 -0.0094 0.0031 -0.0002 0.0043 0.0001 0.0002 -0.0134 -0.0125 ( 47.22%) 0.6872* C 4 s( 27.26%)p 2.67( 72.67%)d 0.00( 0.07%) 0.0000 0.5220 0.0123 0.0013 -0.1538 -0.0063 -0.8384 -0.0100 -0.0032 -0.0013 0.0084 0.0000 0.0002 -0.0211 -0.0127 16. (1.98139) BD ( 1) C 3- C 8 ( 50.40%) 0.7099* C 3 s( 33.10%)p 2.02( 66.84%)d 0.00( 0.06%) 0.0000 0.5753 -0.0050 -0.0004 -0.7651 -0.0059 -0.2879 0.0038 -0.0019 -0.0001 0.0160 -0.0001 0.0000 0.0121 -0.0144 ( 49.60%) 0.7043* C 8 s( 36.68%)p 1.72( 63.26%)d 0.00( 0.07%) 0.0000 0.6056 -0.0082 -0.0022 0.7174 0.0033 0.3433 -0.0019 -0.0028 -0.0004 0.0172 0.0000 0.0001 0.0122 -0.0145 17. (1.98814) BD ( 1) C 4- H 5 ( 62.89%) 0.7930* C 4 s( 24.73%)p 3.04( 75.19%)d 0.00( 0.08%) 0.0000 0.4973 -0.0008 -0.0007 -0.7391 0.0167 0.4449 0.0158 -0.0845 0.0000 -0.0192 0.0044 -0.0022 0.0132 -0.0148 ( 37.11%) 0.6092* H 5 s(100.00%) 1.0000 -0.0002 18. (1.97565) BD ( 1) C 4- H 6 ( 63.64%) 0.7977* C 4 s( 23.92%)p 3.18( 76.00%)d 0.00( 0.08%) 0.0000 0.4891 -0.0042 -0.0002 0.3825 -0.0054 0.2310 0.0181 0.7483 -0.0038 0.0044 0.0191 0.0077 0.0029 0.0183 ( 36.36%) 0.6030* H 6 s(100.00%) 1.0000 0.0005 19. (1.97822) BD ( 1) C 4- H 7 ( 63.55%) 0.7972* C 4 s( 24.06%)p 3.15( 75.86%)d 0.00( 0.08%) 0.0000 0.4905 -0.0040 -0.0002 0.5313 -0.0081 0.2099 0.0187 -0.6571 0.0025 0.0053 -0.0236 -0.0058 0.0076 0.0107 ( 36.45%) 0.6037* H 7 s(100.00%) 1.0000 0.0003 20. (1.98454) BD ( 1) C 8- C 9 ( 50.55%) 0.7110* C 8 s( 35.32%)p 1.83( 64.62%)d 0.00( 0.06%) 0.0000 0.5942 -0.0129 -0.0002 -0.6949 -0.0110 0.4039 -0.0029 0.0076 0.0002 -0.0188 -0.0004 0.0003 0.0088 -0.0141 ( 49.45%) 0.7032* C 9 s( 33.50%)p 1.98( 66.43%)d 0.00( 0.07%) 0.0000 0.5787 -0.0089 -0.0006 0.7253 0.0140 -0.3714 0.0024 -0.0093 0.0000 -0.0189 -0.0005 0.0003 0.0103 -0.0160 21. (1.97975) BD ( 1) C 8- H 14 ( 62.85%) 0.7928* C 8 s( 27.98%)p 2.57( 71.93%)d 0.00( 0.09%) 0.0000 0.5287 0.0174 0.0024 -0.0406 -0.0042 -0.8470 0.0146 -0.0074 0.0000 0.0024 0.0000 0.0004 -0.0241 -0.0171 ( 37.15%) 0.6095* H 14 s(100.00%) 1.0000 0.0032 22. (1.99047) BD ( 1) C 9- C 10 ( 51.72%) 0.7192* C 9 s( 36.23%)p 1.76( 63.70%)d 0.00( 0.07%) 0.0000 0.6017 -0.0162 0.0012 -0.6869 -0.0333 -0.4050 0.0080 0.0003 0.0002 0.0200 0.0000 0.0001 0.0066 -0.0151 ( 48.28%) 0.6948* C 10 s( 38.43%)p 1.60( 61.48%)d 0.00( 0.09%) 0.0000 0.6196 -0.0195 0.0005 0.6699 0.0190 0.4063 0.0251 -0.0004 0.0002 0.0221 0.0000 0.0000 0.0121 -0.0164 23. (1.69566) BD ( 2) C 9- C 10 ( 58.73%) 0.7663* C 9 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.0001 0.0112 -0.0003 -0.9994 0.0189 0.0001 0.0085 0.0229 0.0003 0.0003 ( 41.27%) 0.6424* C 10 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 -0.0001 0.0001 0.0000 -0.0072 0.0001 0.0109 -0.0002 -0.9992 0.0205 0.0002 -0.0292 -0.0144 -0.0004 0.0001 24. (1.97936) BD ( 1) C 9- H 13 ( 63.69%) 0.7980* C 9 s( 30.24%)p 2.30( 69.69%)d 0.00( 0.07%) 0.0000 0.5495 0.0210 -0.0004 -0.0107 -0.0107 0.8344 -0.0169 0.0094 0.0001 -0.0007 -0.0001 0.0006 -0.0211 -0.0161 ( 36.31%) 0.6026* H 13 s(100.00%) 1.0000 0.0023 25. (1.98858) BD ( 1) C 10- H 11 ( 62.90%) 0.7931* C 10 s( 30.94%)p 2.23( 68.97%)d 0.00( 0.09%) 0.0000 0.5562 0.0060 -0.0008 -0.7407 -0.0024 0.3749 -0.0201 0.0094 -0.0002 -0.0215 -0.0005 0.0003 0.0127 -0.0168 ( 37.10%) 0.6091* H 11 s(100.00%) 1.0000 0.0010 26. (1.98858) BD ( 1) C 10- H 12 ( 62.00%) 0.7874* C 10 s( 30.59%)p 2.27( 69.31%)d 0.00( 0.10%) 0.0000 0.5530 0.0100 0.0004 -0.0058 -0.0290 -0.8320 0.0017 -0.0090 0.0002 -0.0021 -0.0001 0.0006 -0.0255 -0.0173 ( 38.00%) 0.6164* H 12 s(100.00%) 1.0000 0.0019 ---------------- non-Lewis ---------------------------------------------------- 27. (0.72534) LV ( 1) C 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0011 0.0001 -0.0001 0.0069 -0.0001 -0.0084 -0.0002 0.9998 0.0029 0.0002 0.0050 0.0140 0.0001 0.0002 28. (0.00645) BD*( 1) C 1- C 2 ( 51.05%) 0.7145* C 1 s( 28.01%)p 2.57( 71.92%)d 0.00( 0.07%) 0.0000 -0.5289 -0.0194 0.0002 0.8359 0.0209 0.1407 0.0084 0.0107 0.0003 -0.0092 -0.0006 -0.0001 -0.0222 0.0127 ( 48.95%) -0.6996* C 2 s( 34.56%)p 1.89( 65.38%)d 0.00( 0.05%) 0.0000 -0.5878 0.0088 0.0004 -0.7883 -0.0094 -0.1787 0.0193 -0.0076 -0.0002 -0.0094 -0.0005 -0.0001 -0.0166 0.0135 29. (0.00569) BD*( 1) C 1- H 16 ( 35.53%) 0.5961* C 1 s( 23.04%)p 3.34( 76.88%)d 0.00( 0.08%) 0.0000 -0.4799 0.0063 0.0000 -0.3569 -0.0113 0.3757 -0.0136 -0.7071 0.0062 0.0081 -0.0099 0.0213 0.0025 -0.0136 ( 64.47%) -0.8029* H 16 s(100.00%) -1.0000 -0.0006 30. (0.00578) BD*( 1) C 1- H 17 ( 35.53%) 0.5961* C 1 s( 23.03%)p 3.34( 76.89%)d 0.00( 0.08%) 0.0000 -0.4798 0.0063 0.0000 -0.3727 -0.0112 0.3620 -0.0134 0.7062 -0.0066 0.0083 0.0107 -0.0207 0.0018 -0.0139 ( 64.47%) -0.8029* H 17 s(100.00%) -1.0000 -0.0006 31. (0.00646) BD*( 1) C 1- H 18 ( 36.45%) 0.6038* C 1 s( 25.96%)p 2.85( 73.96%)d 0.00( 0.08%) 0.0000 -0.5095 0.0033 -0.0001 -0.1800 -0.0191 -0.8406 0.0108 -0.0102 -0.0003 -0.0067 -0.0001 -0.0006 0.0218 0.0152 ( 63.55%) -0.7972* H 18 s(100.00%) -1.0000 -0.0004 32. (0.01996) BD*( 1) C 2- C 3 ( 51.16%) 0.7153* C 2 s( 37.14%)p 1.69( 62.79%)d 0.00( 0.07%) 0.0000 0.6093 -0.0097 -0.0031 -0.5772 -0.0074 0.5427 0.0049 -0.0048 -0.0003 -0.0229 0.0002 -0.0001 0.0014 -0.0146 ( 48.84%) -0.6989* C 3 s( 33.65%)p 1.97( 66.29%)d 0.00( 0.06%) 0.0000 0.5801 -0.0066 -0.0005 0.6300 0.0098 -0.5157 0.0001 -0.0007 -0.0001 -0.0199 0.0002 -0.0001 -0.0001 -0.0143 33. (0.11221) BD*( 2) C 2- C 3 ( 61.23%) 0.7825* C 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0005 0.0000 0.0000 -0.0096 0.0000 -0.0019 0.0001 0.9995 -0.0067 -0.0001 -0.0242 0.0190 0.0002 -0.0002 ( 38.77%) -0.6227* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0003 -0.0002 0.0000 -0.0014 0.0003 -0.0034 0.0001 0.9997 -0.0082 0.0001 0.0004 -0.0245 -0.0002 0.0001 34. (0.01350) BD*( 1) C 2- H 15 ( 37.33%) 0.6110* C 2 s( 28.26%)p 2.54( 71.65%)d 0.00( 0.09%) 0.0000 -0.5314 -0.0155 -0.0031 0.2103 -0.0190 0.8196 -0.0093 0.0039 -0.0001 -0.0131 -0.0001 -0.0004 0.0215 0.0172 ( 62.67%) -0.7916* H 15 s(100.00%) -1.0000 -0.0031 35. (0.01982) BD*( 1) C 3- C 4 ( 47.22%) 0.6872* C 3 s( 33.21%)p 2.01( 66.76%)d 0.00( 0.04%) 0.0000 0.5762 0.0107 0.0010 0.1297 -0.0017 0.8066 -0.0094 0.0031 -0.0002 0.0043 0.0001 0.0002 -0.0134 -0.0125 ( 52.78%) -0.7265* C 4 s( 27.26%)p 2.67( 72.67%)d 0.00( 0.07%) 0.0000 0.5220 0.0123 0.0013 -0.1538 -0.0063 -0.8384 -0.0100 -0.0032 -0.0013 0.0084 0.0000 0.0002 -0.0211 -0.0127 36. (0.01960) BD*( 1) C 3- C 8 ( 49.60%) 0.7043* C 3 s( 33.10%)p 2.02( 66.84%)d 0.00( 0.06%) 0.0000 -0.5753 0.0050 0.0004 0.7651 0.0059 0.2879 -0.0038 0.0019 0.0001 -0.0160 0.0001 0.0000 -0.0121 0.0144 ( 50.40%) -0.7099* C 8 s( 36.68%)p 1.72( 63.26%)d 0.00( 0.07%) 0.0000 -0.6056 0.0082 0.0022 -0.7174 -0.0033 -0.3433 0.0019 0.0028 0.0004 -0.0172 0.0000 -0.0001 -0.0122 0.0145 37. (0.00406) BD*( 1) C 4- H 5 ( 37.11%) 0.6092* C 4 s( 24.73%)p 3.04( 75.19%)d 0.00( 0.08%) 0.0000 -0.4973 0.0008 0.0007 0.7391 -0.0167 -0.4449 -0.0158 0.0845 0.0000 0.0192 -0.0044 0.0022 -0.0132 0.0148 ( 62.89%) -0.7930* H 5 s(100.00%) -1.0000 0.0002 38. (0.00589) BD*( 1) C 4- H 6 ( 36.36%) 0.6030* C 4 s( 23.92%)p 3.18( 76.00%)d 0.00( 0.08%) 0.0000 -0.4891 0.0042 0.0002 -0.3825 0.0054 -0.2310 -0.0181 -0.7483 0.0038 -0.0044 -0.0191 -0.0077 -0.0029 -0.0183 ( 63.64%) -0.7977* H 6 s(100.00%) -1.0000 -0.0005 39. (0.00528) BD*( 1) C 4- H 7 ( 36.45%) 0.6037* C 4 s( 24.06%)p 3.15( 75.86%)d 0.00( 0.08%) 0.0000 -0.4905 0.0040 0.0002 -0.5313 0.0081 -0.2099 -0.0187 0.6571 -0.0025 -0.0053 0.0236 0.0058 -0.0076 -0.0107 ( 63.55%) -0.7972* H 7 s(100.00%) -1.0000 -0.0003 40. (0.01600) BD*( 1) C 8- C 9 ( 49.45%) 0.7032* C 8 s( 35.32%)p 1.83( 64.62%)d 0.00( 0.06%) 0.0000 0.5942 -0.0129 -0.0002 -0.6949 -0.0110 0.4039 -0.0029 0.0076 0.0002 -0.0188 -0.0004 0.0003 0.0088 -0.0141 ( 50.55%) -0.7110* C 9 s( 33.50%)p 1.98( 66.43%)d 0.00( 0.07%) 0.0000 0.5787 -0.0089 -0.0006 0.7253 0.0140 -0.3714 0.0024 -0.0093 0.0000 -0.0189 -0.0005 0.0003 0.0103 -0.0160 41. (0.01385) BD*( 1) C 8- H 14 ( 37.15%) 0.6095* C 8 s( 27.98%)p 2.57( 71.93%)d 0.00( 0.09%) 0.0000 -0.5287 -0.0174 -0.0024 0.0406 0.0042 0.8470 -0.0146 0.0074 0.0000 -0.0024 0.0000 -0.0004 0.0241 0.0171 ( 62.85%) -0.7928* H 14 s(100.00%) -1.0000 -0.0032 42. (0.00542) BD*( 1) C 9- C 10 ( 48.28%) 0.6948* C 9 s( 36.23%)p 1.76( 63.70%)d 0.00( 0.07%) 0.0000 -0.6017 0.0162 -0.0012 0.6869 0.0333 0.4050 -0.0080 -0.0003 -0.0002 -0.0200 0.0000 -0.0001 -0.0066 0.0151 ( 51.72%) -0.7192* C 10 s( 38.43%)p 1.60( 61.48%)d 0.00( 0.09%) 0.0000 -0.6196 0.0195 -0.0005 -0.6699 -0.0190 -0.4063 -0.0251 0.0004 -0.0002 -0.0221 0.0000 0.0000 -0.0121 0.0164 43. (0.02965) BD*( 2) C 9- C 10 ( 41.27%) 0.6424* C 9 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.0001 0.0112 -0.0003 -0.9994 0.0189 0.0001 0.0085 0.0229 0.0003 0.0003 ( 58.73%) -0.7663* C 10 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 -0.0001 0.0001 0.0000 -0.0072 0.0001 0.0109 -0.0002 -0.9992 0.0205 0.0002 -0.0292 -0.0144 -0.0004 0.0001 44. (0.01780) BD*( 1) C 9- H 13 ( 36.31%) 0.6026* C 9 s( 30.24%)p 2.30( 69.69%)d 0.00( 0.07%) 0.0000 -0.5495 -0.0210 0.0004 0.0107 0.0107 -0.8344 0.0169 -0.0094 -0.0001 0.0007 0.0001 -0.0006 0.0211 0.0161 ( 63.69%) -0.7980* H 13 s(100.00%) -1.0000 -0.0023 45. (0.00432) BD*( 1) C 10- H 11 ( 37.10%) 0.6091* C 10 s( 30.94%)p 2.23( 68.97%)d 0.00( 0.09%) 0.0000 -0.5562 -0.0060 0.0008 0.7407 0.0024 -0.3749 0.0201 -0.0094 0.0002 0.0215 0.0005 -0.0003 -0.0127 0.0168 ( 62.90%) -0.7931* H 11 s(100.00%) -1.0000 -0.0010 46. (0.00724) BD*( 1) C 10- H 12 ( 38.00%) 0.6164* C 10 s( 30.59%)p 2.27( 69.31%)d 0.00( 0.10%) 0.0000 -0.5530 -0.0100 -0.0004 0.0058 0.0290 0.8320 -0.0017 0.0090 -0.0002 0.0021 0.0001 -0.0006 0.0255 0.0173 ( 62.00%) -0.7874* H 12 s(100.00%) -1.0000 -0.0019 47. (0.00286) RY ( 1) C 1 s( 0.29%)p99.99( 94.94%)d16.53( 4.77%) 0.0000 -0.0008 0.0521 -0.0131 -0.0078 -0.2019 0.0244 0.9529 0.0000 0.0022 -0.1823 -0.0006 -0.0035 0.1082 0.0528 48. (0.00060) RY ( 2) C 1 s( 0.00%)p 1.00( 65.57%)d 0.53( 34.43%) 0.0000 -0.0002 0.0028 -0.0027 -0.0005 -0.0024 -0.0003 -0.0027 0.0181 0.8095 -0.0006 -0.5816 0.0766 0.0043 -0.0091 49. (0.00049) RY ( 3) C 1 s( 17.50%)p 4.65( 81.32%)d 0.07( 1.18%) 0.0000 0.0081 0.4157 0.0456 0.0375 -0.8707 0.0079 -0.2313 0.0005 -0.0065 -0.0957 -0.0026 -0.0012 0.0491 0.0166 50. (0.00003) RY ( 4) C 1 s( 28.84%)p 0.09( 2.50%)d 2.38( 68.66%) 51. (0.00001) RY ( 5) C 1 s( 72.52%)p 0.17( 12.56%)d 0.21( 14.92%) 52. (0.00000) RY ( 6) C 1 s( 0.64%)p41.36( 26.43%)d99.99( 72.93%) 53. (0.00000) RY ( 7) C 1 s( 0.66%)p12.01( 7.93%)d99.99( 91.41%) 54. (0.00000) RY ( 8) C 1 s( 38.00%)p 0.07( 2.83%)d 1.56( 59.17%) 55. (0.00000) RY ( 9) C 1 s( 15.38%)p 0.38( 5.90%)d 5.12( 78.73%) 56. (0.00000) RY (10) C 1 s( 26.14%)p 0.01( 0.38%)d 2.81( 73.48%) 57. (0.00482) RY ( 1) C 2 s( 3.61%)p24.64( 88.97%)d 2.06( 7.42%) 0.0000 -0.0041 0.1892 -0.0174 0.0141 0.6086 0.0275 0.7199 0.0000 0.0026 0.0581 -0.0026 0.0035 -0.2661 -0.0062 58. (0.00140) RY ( 2) C 2 s( 0.00%)p 1.00( 53.14%)d 0.88( 46.86%) 0.0000 -0.0003 0.0056 -0.0026 0.0003 0.0197 0.0000 -0.0139 -0.0236 -0.7282 -0.0087 -0.6712 0.1335 0.0112 -0.0079 59. (0.00106) RY ( 3) C 2 s( 0.74%)p99.99( 78.39%)d28.19( 20.87%) 0.0000 -0.0079 0.0734 -0.0442 -0.0099 0.7024 -0.0026 -0.5388 0.0008 0.0127 -0.4360 0.0223 -0.0146 0.1059 0.0814 60. (0.00026) RY ( 4) C 2 s( 68.51%)p 0.06( 4.01%)d 0.40( 27.48%) 0.0000 -0.0008 0.7864 -0.2582 -0.0120 0.0235 0.0192 -0.1968 0.0006 -0.0168 0.4698 0.0281 -0.0051 0.2033 -0.1091 61. (0.00011) RY ( 5) C 2 s( 29.57%)p 0.64( 18.89%)d 1.74( 51.55%) 0.0000 -0.0073 -0.2906 0.4595 -0.0184 0.2968 0.0181 -0.2897 -0.0032 0.1273 0.6673 -0.1273 0.0532 -0.1890 -0.1240 62. (0.00009) RY ( 6) C 2 s( 1.54%)p28.79( 44.20%)d35.35( 54.26%) 63. (0.00003) RY ( 7) C 2 s( 23.19%)p 0.34( 7.92%)d 2.97( 68.89%) 64. (0.00001) RY ( 8) C 2 s( 0.49%)p 2.84( 1.40%)d99.99( 98.11%) 65. (0.00000) RY ( 9) C 2 s( 69.66%)p 0.04( 3.02%)d 0.39( 27.32%) 66. (0.00000) RY (10) C 2 s( 2.72%)p 0.13( 0.35%)d35.63( 96.93%) 67. (0.00457) RY ( 1) C 3 s( 0.06%)p99.99( 94.18%)d98.52( 5.76%) 0.0000 0.0033 0.0155 0.0183 0.0047 -0.1058 0.0118 0.9645 0.0002 0.0127 -0.1110 0.0002 0.0010 0.2127 -0.0023 68. (0.00375) RY ( 2) C 3 s( 0.19%)p99.99( 94.86%)d25.47( 4.94%) 0.0000 -0.0007 0.0438 -0.0047 -0.0041 0.9692 0.0052 0.0958 -0.0002 0.0053 0.1756 0.0008 0.0012 0.1362 0.0058 69. (0.00165) RY ( 3) C 3 s( 0.11%)p99.99( 78.19%)d99.99( 21.69%) 0.0000 0.0005 0.0338 -0.0010 -0.0001 -0.0051 -0.0008 -0.0119 0.0186 0.8840 0.0003 0.0510 0.4627 -0.0058 0.0141 70. (0.00035) RY ( 4) C 3 s( 68.68%)p 0.02( 1.65%)d 0.43( 29.67%) 0.0000 0.0006 0.8247 0.0817 0.0017 -0.0343 -0.0195 0.1174 -0.0002 -0.0347 0.2838 -0.0021 0.0028 -0.4649 0.0057 71. (0.00026) RY ( 5) C 3 s( 1.27%)p 3.51( 4.44%)d74.40( 94.29%) 0.0000 -0.0026 0.1031 -0.0452 -0.0276 0.2060 0.0025 0.0036 0.0006 -0.0350 -0.8744 0.1713 0.0414 -0.3725 -0.0926 72. (0.00021) RY ( 6) C 3 s( 0.04%)p99.99( 5.32%)d99.99( 94.64%) 0.0000 -0.0006 0.0180 -0.0082 -0.0048 0.0378 0.0003 0.0016 -0.0060 0.2274 -0.1519 -0.8961 -0.3363 -0.0800 -0.0281 73. (0.00012) RY ( 7) C 3 s( 78.09%)p 0.02( 1.40%)d 0.26( 20.51%) 0.0000 0.0002 -0.3774 0.7990 -0.0019 0.0515 -0.0020 0.1060 0.0001 0.0098 0.1120 0.0068 0.0068 -0.4380 0.0247 74. (0.00006) RY ( 8) C 3 s( 0.02%)p99.99( 16.44%)d99.99( 83.54%) 75. (0.00001) RY ( 9) C 3 s( 46.69%)p 0.07( 3.34%)d 1.07( 49.97%) 76. (0.00000) RY (10) C 3 s( 4.90%)p 0.07( 0.34%)d19.34( 94.76%) 77. (0.00227) RY ( 1) C 4 s( 0.08%)p99.99( 94.95%)d59.28( 4.97%) 0.0000 0.0062 0.0269 -0.0087 0.0231 0.9473 -0.0047 -0.2266 0.0002 0.0099 -0.2126 0.0105 -0.0029 -0.0575 -0.0331 78. (0.00080) RY ( 2) C 4 s( 0.05%)p99.99( 68.61%)d99.99( 31.34%) 0.0000 0.0019 0.0204 -0.0058 0.0002 -0.0199 0.0005 -0.0419 0.0152 0.8269 -0.0061 -0.2019 -0.5200 0.0245 -0.0411 79. (0.00030) RY ( 3) C 4 s( 19.30%)p 4.12( 79.42%)d 0.07( 1.28%) 0.0000 0.0165 0.4344 -0.0635 0.0051 -0.2158 0.0256 -0.8640 -0.0007 -0.0201 -0.0044 0.0233 0.0607 0.0899 -0.0212 80. (0.00003) RY ( 4) C 4 s( 56.41%)p 0.23( 13.15%)d 0.54( 30.44%) 81. (0.00001) RY ( 5) C 4 s( 29.71%)p 0.23( 6.92%)d 2.13( 63.37%) 82. (0.00001) RY ( 6) C 4 s( 25.04%)p 0.25( 6.16%)d 2.75( 68.80%) 83. (0.00001) RY ( 7) C 4 s( 15.21%)p 0.62( 9.41%)d 4.96( 75.38%) 84. (0.00001) RY ( 8) C 4 s( 36.37%)p 0.16( 5.77%)d 1.59( 57.86%) 85. (0.00000) RY ( 9) C 4 s( 0.51%)p25.88( 13.31%)d99.99( 86.18%) 86. (0.00000) RY (10) C 4 s( 17.35%)p 0.15( 2.58%)d 4.62( 80.07%) 87. (0.00048) RY ( 1) H 5 s(100.00%) 0.0002 1.0000 88. (0.00051) RY ( 1) H 6 s(100.00%) -0.0005 1.0000 89. (0.00050) RY ( 1) H 7 s(100.00%) -0.0003 1.0000 90. (0.00594) RY ( 1) C 8 s( 5.48%)p16.20( 88.81%)d 1.04( 5.71%) 0.0000 -0.0031 0.2322 -0.0296 -0.0013 0.0739 0.0253 0.9391 0.0004 0.0041 0.0298 0.0009 0.0031 -0.2370 0.0085 91. (0.00297) RY ( 2) C 8 s( 0.03%)p99.99( 93.82%)d99.99( 6.15%) 0.0000 0.0070 0.0121 0.0108 -0.0035 0.9654 -0.0011 -0.0784 0.0001 0.0042 -0.2461 0.0025 0.0016 -0.0300 -0.0032 92. (0.00092) RY ( 3) C 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0020 -0.0009 0.0001 0.0038 -0.0001 -0.0015 0.0037 0.0616 0.0074 -0.9947 0.0812 -0.0030 0.0104 93. (0.00013) RY ( 4) C 8 s( 84.10%)p 0.12( 9.89%)d 0.07( 6.01%) 0.0000 0.0080 0.8358 -0.3773 -0.0065 0.0157 0.0116 -0.1943 0.0015 -0.2465 0.1267 -0.0153 -0.0579 0.1191 0.1620 94. (0.00009) RY ( 5) C 8 s( 34.77%)p 0.16( 5.55%)d 1.72( 59.68%) 95. (0.00008) RY ( 6) C 8 s( 5.42%)p15.77( 85.44%)d 1.69( 9.14%) 96. (0.00003) RY ( 7) C 8 s( 13.07%)p 0.47( 6.17%)d 6.18( 80.76%) 97. (0.00001) RY ( 8) C 8 s( 52.76%)p 0.03( 1.77%)d 0.86( 45.46%) 98. (0.00000) RY ( 9) C 8 s( 0.72%)p11.23( 8.04%)d99.99( 91.24%) 99. (0.00000) RY (10) C 8 s( 3.67%)p 0.09( 0.34%)d26.17( 95.99%) 100. (0.00462) RY ( 1) C 9 s( 1.01%)p90.61( 91.97%)d 6.92( 7.02%) 0.0000 -0.0063 0.0978 -0.0233 0.0029 -0.1737 -0.0264 -0.9427 -0.0001 -0.0066 0.0044 0.0023 0.0025 -0.2648 -0.0078 101. (0.00286) RY ( 2) C 9 s( 0.21%)p99.99( 96.73%)d14.65( 3.06%) 0.0000 0.0169 0.0329 0.0268 -0.0288 0.9722 -0.0053 -0.1455 -0.0001 -0.0122 0.1375 0.0003 0.0009 -0.1078 0.0078 102. (0.00063) RY ( 3) C 9 s( 0.02%)p99.99( 66.55%)d99.99( 33.43%) 0.0000 0.0001 0.0133 -0.0035 -0.0001 -0.0096 -0.0001 0.0090 -0.0202 -0.8154 -0.0003 -0.5782 0.0035 -0.0053 0.0065 103. (0.00025) RY ( 4) C 9 s( 78.90%)p 0.05( 3.92%)d 0.22( 17.18%) 0.0000 0.0028 0.8479 0.2647 -0.0050 -0.0269 -0.0291 0.1934 0.0000 0.0134 -0.1610 0.0062 0.0085 -0.3816 0.0156 104. (0.00009) RY ( 5) C 9 s( 0.04%)p90.25( 3.68%)d99.99( 96.28%) 105. (0.00005) RY ( 6) C 9 s( 76.18%)p 0.01( 0.48%)d 0.31( 23.34%) 106. (0.00000) RY ( 7) C 9 s( 0.41%)p68.65( 28.25%)d99.99( 71.34%) 107. (0.00000) RY ( 8) C 9 s( 41.68%)p 0.09( 3.57%)d 1.31( 54.75%) 108. (0.00000) RY ( 9) C 9 s( 0.03%)p99.99( 4.76%)d99.99( 95.21%) 109. (0.00000) RY (10) C 9 s( 1.54%)p 0.21( 0.33%)d63.59( 98.13%) 110. (0.00417) RY ( 1) C 10 s( 1.33%)p69.24( 92.25%)d 4.82( 6.42%) 0.0000 -0.0066 0.1111 0.0306 -0.0172 -0.5916 0.0256 0.7559 0.0004 0.0129 0.1170 0.0030 0.0015 -0.2245 0.0113 111. (0.00055) RY ( 2) C 10 s( 13.79%)p 6.02( 82.99%)d 0.23( 3.22%) 0.0000 0.0014 0.3633 -0.0772 0.0372 -0.6683 0.0320 -0.6171 0.0001 -0.0005 -0.0494 0.0022 0.0023 -0.1713 0.0205 112. (0.00020) RY ( 3) C 10 s( 0.00%)p 1.00( 90.01%)d 0.11( 9.98%) 0.0000 0.0000 0.0039 0.0038 0.0000 0.0089 -0.0003 -0.0092 0.0099 0.9486 -0.0013 0.3151 0.0224 0.0061 -0.0044 113. (0.00003) RY ( 4) C 10 s( 59.74%)p 0.01( 0.47%)d 0.67( 39.79%) 114. (0.00001) RY ( 5) C 10 s( 43.51%)p 0.42( 18.33%)d 0.88( 38.16%) 115. (0.00000) RY ( 6) C 10 s( 21.20%)p 0.14( 3.03%)d 3.57( 75.76%) 116. (0.00000) RY ( 7) C 10 s( 40.51%)p 0.06( 2.38%)d 1.41( 57.11%) 117. (0.00000) RY ( 8) C 10 s( 1.35%)p 6.65( 8.98%)d66.40( 89.67%) 118. (0.00000) RY ( 9) C 10 s( 0.02%)p35.97( 0.85%)d99.99( 99.13%) 119. (0.00000) RY (10) C 10 s( 18.57%)p 0.06( 1.06%)d 4.33( 80.36%) 120. (0.00036) RY ( 1) H 11 s(100.00%) -0.0010 1.0000 121. (0.00072) RY ( 1) H 12 s(100.00%) -0.0019 1.0000 122. (0.00071) RY ( 1) H 13 s(100.00%) -0.0023 1.0000 123. (0.00142) RY ( 1) H 14 s(100.00%) -0.0032 1.0000 124. (0.00132) RY ( 1) H 15 s(100.00%) -0.0031 1.0000 125. (0.00050) RY ( 1) H 16 s(100.00%) -0.0006 1.0000 126. (0.00051) RY ( 1) H 17 s(100.00%) -0.0006 1.0000 127. (0.00054) RY ( 1) H 18 s(100.00%) -0.0004 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. BD ( 1) C 1- C 2 90.7 191.2 -- -- -- 89.4 12.4 1.2 9. BD ( 1) C 1- H 16 37.7 312.6 36.6 312.6 1.1 -- -- -- 10. BD ( 1) C 1- H 17 142.2 314.8 143.3 314.9 1.1 -- -- -- 12. BD ( 1) C 2- C 3 90.2 138.3 90.4 136.6 1.7 -- -- -- 13. BD ( 2) C 2- C 3 90.2 138.3 179.2 125.3 89.0 1.2 268.1 89.1 16. BD ( 1) C 3- C 8 90.0 203.8 90.1 202.6 1.2 90.2 26.1 2.4 20. BD ( 1) C 8- C 9 89.4 151.3 89.4 149.3 2.0 -- -- -- 23. BD ( 2) C 9- C 10 90.0 211.2 1.4 272.4 89.3 178.7 60.2 88.8 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. BD ( 1) C 1- C 2 32. BD*( 1) C 2- C 3 0.93 1.14 0.029 8. BD ( 1) C 1- C 2 36. BD*( 1) C 3- C 8 2.36 1.11 0.046 8. BD ( 1) C 1- C 2 67. RY ( 1) C 3 1.45 1.81 0.046 8. BD ( 1) C 1- C 2 68. RY ( 2) C 3 0.93 1.58 0.034 9. BD ( 1) C 1- H 16 32. BD*( 1) C 2- C 3 1.79 1.02 0.038 9. BD ( 1) C 1- H 16 33. BD*( 2) C 2- C 3 6.35 0.48 0.049 9. BD ( 1) C 1- H 16 58. RY ( 2) C 2 0.72 1.67 0.031 10. BD ( 1) C 1- H 17 32. BD*( 1) C 2- C 3 1.74 1.02 0.038 10. BD ( 1) C 1- H 17 33. BD*( 2) C 2- C 3 6.37 0.48 0.049 10. BD ( 1) C 1- H 17 58. RY ( 2) C 2 0.76 1.67 0.032 11. BD ( 1) C 1- H 18 34. BD*( 1) C 2- H 15 2.87 0.93 0.046 11. BD ( 1) C 1- H 18 59. RY ( 3) C 2 0.65 1.53 0.028 12. BD ( 1) C 2- C 3 28. BD*( 1) C 1- C 2 0.70 1.07 0.024 12. BD ( 1) C 2- C 3 35. BD*( 1) C 3- C 4 1.46 1.04 0.035 12. BD ( 1) C 2- C 3 36. BD*( 1) C 3- C 8 1.54 1.16 0.038 12. BD ( 1) C 2- C 3 37. BD*( 1) C 4- H 5 0.57 1.11 0.023 12. BD ( 1) C 2- C 3 40. BD*( 1) C 8- C 9 2.29 1.15 0.046 12. BD ( 1) C 2- C 3 47. RY ( 1) C 1 1.29 1.41 0.038 12. BD ( 1) C 2- C 3 77. RY ( 1) C 4 0.76 1.45 0.030 12. BD ( 1) C 2- C 3 90. RY ( 1) C 8 1.62 1.79 0.048 12. BD ( 1) C 2- C 3 91. RY ( 2) C 8 0.72 1.57 0.030 13. BD ( 2) C 2- C 3 27. LV ( 1) C 8 113.93 0.13 0.109 13. BD ( 2) C 2- C 3 29. BD*( 1) C 1- H 16 1.96 0.72 0.034 13. BD ( 2) C 2- C 3 30. BD*( 1) C 1- H 17 2.01 0.72 0.034 13. BD ( 2) C 2- C 3 33. BD*( 2) C 2- C 3 5.62 0.28 0.036 13. BD ( 2) C 2- C 3 38. BD*( 1) C 4- H 6 2.67 0.74 0.040 13. BD ( 2) C 2- C 3 39. BD*( 1) C 4- H 7 2.03 0.74 0.035 13. BD ( 2) C 2- C 3 48. RY ( 2) C 1 0.67 1.42 0.028 13. BD ( 2) C 2- C 3 72. RY ( 6) C 3 0.61 2.11 0.032 13. BD ( 2) C 2- C 3 78. RY ( 2) C 4 0.95 1.39 0.032 13. BD ( 2) C 2- C 3 92. RY ( 3) C 8 0.83 2.16 0.038 13. BD ( 2) C 2- C 3 95. RY ( 6) C 8 1.47 0.98 0.034 14. BD ( 1) C 2- H 15 31. BD*( 1) C 1- H 18 2.31 0.99 0.043 14. BD ( 1) C 2- H 15 35. BD*( 1) C 3- C 4 4.84 0.92 0.060 14. BD ( 1) C 2- H 15 36. BD*( 1) C 3- C 8 0.51 1.05 0.021 14. BD ( 1) C 2- H 15 47. RY ( 1) C 1 0.87 1.29 0.030 14. BD ( 1) C 2- H 15 68. RY ( 2) C 3 1.42 1.52 0.041 15. BD ( 1) C 3- C 4 32. BD*( 1) C 2- C 3 1.49 1.10 0.036 15. BD ( 1) C 3- C 4 34. BD*( 1) C 2- H 15 1.65 1.00 0.036 15. BD ( 1) C 3- C 4 36. BD*( 1) C 3- C 8 1.32 1.08 0.034 15. BD ( 1) C 3- C 4 41. BD*( 1) C 8- H 14 1.61 0.99 0.036 15. BD ( 1) C 3- C 4 57. RY ( 1) C 2 0.99 1.70 0.037 15. BD ( 1) C 3- C 4 90. RY ( 1) C 8 0.59 1.71 0.028 16. BD ( 1) C 3- C 8 28. BD*( 1) C 1- C 2 2.41 1.07 0.045 16. BD ( 1) C 3- C 8 32. BD*( 1) C 2- C 3 1.51 1.18 0.038 16. BD ( 1) C 3- C 8 35. BD*( 1) C 3- C 4 1.28 1.03 0.033 16. BD ( 1) C 3- C 8 40. BD*( 1) C 8- C 9 1.20 1.14 0.033 16. BD ( 1) C 3- C 8 41. BD*( 1) C 8- H 14 0.60 1.07 0.023 16. BD ( 1) C 3- C 8 42. BD*( 1) C 9- C 10 1.22 1.23 0.035 16. BD ( 1) C 3- C 8 57. RY ( 1) C 2 2.15 1.78 0.055 16. BD ( 1) C 3- C 8 77. RY ( 1) C 4 0.52 1.44 0.024 16. BD ( 1) C 3- C 8 100. RY ( 1) C 9 1.80 1.79 0.051 17. BD ( 1) C 4- H 5 32. BD*( 1) C 2- C 3 3.79 1.02 0.056 17. BD ( 1) C 4- H 5 68. RY ( 2) C 3 0.58 1.47 0.026 18. BD ( 1) C 4- H 6 33. BD*( 2) C 2- C 3 3.81 0.47 0.038 18. BD ( 1) C 4- H 6 36. BD*( 1) C 3- C 8 1.49 0.99 0.034 18. BD ( 1) C 4- H 6 69. RY ( 3) C 3 0.85 1.39 0.031 19. BD ( 1) C 4- H 7 33. BD*( 2) C 2- C 3 2.90 0.47 0.033 19. BD ( 1) C 4- H 7 36. BD*( 1) C 3- C 8 2.20 0.99 0.042 19. BD ( 1) C 4- H 7 69. RY ( 3) C 3 0.67 1.39 0.027 20. BD ( 1) C 8- C 9 32. BD*( 1) C 2- C 3 1.65 1.18 0.039 20. BD ( 1) C 8- C 9 36. BD*( 1) C 3- C 8 1.24 1.15 0.034 20. BD ( 1) C 8- C 9 42. BD*( 1) C 9- C 10 1.23 1.22 0.035 20. BD ( 1) C 8- C 9 44. BD*( 1) C 9- H 13 0.78 1.10 0.026 20. BD ( 1) C 8- C 9 45. BD*( 1) C 10- H 11 1.30 1.10 0.034 20. BD ( 1) C 8- C 9 67. RY ( 1) C 3 2.43 1.85 0.060 20. BD ( 1) C 8- C 9 110. RY ( 1) C 10 2.11 1.70 0.054 21. BD ( 1) C 8- H 14 35. BD*( 1) C 3- C 4 4.56 0.93 0.058 21. BD ( 1) C 8- H 14 44. BD*( 1) C 9- H 13 3.18 1.00 0.050 21. BD ( 1) C 8- H 14 67. RY ( 1) C 3 0.71 1.75 0.032 21. BD ( 1) C 8- H 14 68. RY ( 2) C 3 0.64 1.52 0.028 21. BD ( 1) C 8- H 14 100. RY ( 1) C 9 0.55 1.69 0.027 22. BD ( 1) C 9- C 10 36. BD*( 1) C 3- C 8 2.03 1.17 0.043 22. BD ( 1) C 9- C 10 40. BD*( 1) C 8- C 9 1.39 1.15 0.036 22. BD ( 1) C 9- C 10 44. BD*( 1) C 9- H 13 1.30 1.12 0.034 22. BD ( 1) C 9- C 10 90. RY ( 1) C 8 1.99 1.80 0.053 22. BD ( 1) C 9- C 10 91. RY ( 2) C 8 0.60 1.57 0.027 23. BD ( 2) C 9- C 10 27. LV ( 1) C 8 86.52 0.14 0.098 23. BD ( 2) C 9- C 10 43. BD*( 2) C 9- C 10 2.81 0.30 0.026 23. BD ( 2) C 9- C 10 92. RY ( 3) C 8 0.89 2.17 0.039 23. BD ( 2) C 9- C 10 95. RY ( 6) C 8 0.76 0.99 0.024 23. BD ( 2) C 9- C 10 102. RY ( 3) C 9 0.60 1.32 0.025 24. BD ( 1) C 9- H 13 41. BD*( 1) C 8- H 14 2.60 0.95 0.044 24. BD ( 1) C 9- H 13 42. BD*( 1) C 9- C 10 0.63 1.10 0.023 24. BD ( 1) C 9- H 13 46. BD*( 1) C 10- H 12 2.76 0.97 0.046 24. BD ( 1) C 9- H 13 90. RY ( 1) C 8 0.51 1.66 0.026 24. BD ( 1) C 9- H 13 110. RY ( 1) C 10 0.96 1.59 0.035 25. BD ( 1) C 10- H 11 40. BD*( 1) C 8- C 9 4.47 1.02 0.060 25. BD ( 1) C 10- H 11 44. BD*( 1) C 9- H 13 0.50 0.99 0.020 25. BD ( 1) C 10- H 11 100. RY ( 1) C 9 1.08 1.67 0.038 26. BD ( 1) C 10- H 12 40. BD*( 1) C 8- C 9 0.55 1.03 0.021 26. BD ( 1) C 10- H 12 44. BD*( 1) C 9- H 13 3.90 0.99 0.056 26. BD ( 1) C 10- H 12 101. RY ( 2) C 9 1.61 1.31 0.041 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H11) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.35537 2. CR ( 1) C 2 2.00000 -10.42580 3. CR ( 1) C 3 2.00000 -10.39876 4. CR ( 1) C 4 1.99999 -10.34532 5. CR ( 1) C 8 2.00000 -10.42932 6. CR ( 1) C 9 2.00000 -10.38729 7. CR ( 1) C 10 2.00000 -10.40408 8. BD ( 1) C 1- C 2 1.99055 -0.74649 36(v),67(v),32(g),68(v) 9. BD ( 1) C 1- H 16 1.94416 -0.63141 33(v),32(v),58(v) 10. BD ( 1) C 1- H 17 1.94401 -0.63141 33(v),32(v),58(v) 11. BD ( 1) C 1- H 18 1.98969 -0.63951 34(v),59(v) 12. BD ( 1) C 2- C 3 1.98278 -0.79918 40(v),90(v),36(g),35(g) 47(v),77(v),91(v),28(g) 37(v) 13. BD ( 2) C 2- C 3 1.55337 -0.43793 27(v),33(g),38(v),39(v) 30(v),29(v),95(v),78(v) 92(v),48(v),72(g) 14. BD ( 1) C 2- H 15 1.98114 -0.68268 35(v),31(v),68(v),47(v) 36(v) 15. BD ( 1) C 3- C 4 1.98227 -0.71404 34(v),41(v),32(g),36(g) 57(v),90(v) 16. BD ( 1) C 3- C 8 1.98139 -0.79310 28(v),57(v),100(v),32(g) 35(g),42(v),40(g),41(g) 77(v) 17. BD ( 1) C 4- H 5 1.98814 -0.62975 32(v),68(v) 18. BD ( 1) C 4- H 6 1.97565 -0.62329 33(v),36(v),69(v) 19. BD ( 1) C 4- H 7 1.97822 -0.62408 33(v),36(v),69(v) 20. BD ( 1) C 8- C 9 1.98454 -0.78638 67(v),110(v),32(v),45(v) 36(g),42(g),44(g) 21. BD ( 1) C 8- H 14 1.97975 -0.68729 35(v),44(v),67(v),68(v) 100(v) 22. BD ( 1) C 9- C 10 1.99047 -0.80593 36(v),90(v),40(g),44(g) 91(v) 23. BD ( 2) C 9- C 10 1.69566 -0.44636 27(v),43(g),92(v),95(v) 102(g) 24. BD ( 1) C 9- H 13 1.97936 -0.66957 46(v),41(v),110(v),42(g) 90(v) 25. BD ( 1) C 10- H 11 1.98858 -0.67432 40(v),100(v),44(v) 26. BD ( 1) C 10- H 12 1.98858 -0.67924 44(v),101(v),40(v) ------ non-Lewis ---------------------------------- 27. LV ( 1) C 8 0.72534 -0.30723 28. BD*( 1) C 1- C 2 0.00645 0.27449 29. BD*( 1) C 1- H 16 0.00569 0.28280 30. BD*( 1) C 1- H 17 0.00578 0.28259 31. BD*( 1) C 1- H 18 0.00646 0.30919 32. BD*( 1) C 2- C 3 0.01996 0.38990 33. BD*( 2) C 2- C 3 0.11221 -0.15635 34. BD*( 1) C 2- H 15 0.01350 0.28943 35. BD*( 1) C 3- C 4 0.01982 0.24181 36. BD*( 1) C 3- C 8 0.01960 0.36515 37. BD*( 1) C 4- H 5 0.00406 0.31520 38. BD*( 1) C 4- H 6 0.00589 0.30329 39. BD*( 1) C 4- H 7 0.00528 0.30444 40. BD*( 1) C 8- C 9 0.01600 0.34634 41. BD*( 1) C 8- H 14 0.01385 0.27717 42. BD*( 1) C 9- C 10 0.00542 0.43268 43. BD*( 2) C 9- C 10 0.02965 -0.15052 44. BD*( 1) C 9- H 13 0.01780 0.31229 45. BD*( 1) C 10- H 11 0.00432 0.31643 46. BD*( 1) C 10- H 12 0.00724 0.30064 47. RY ( 1) C 1 0.00286 0.60764 48. RY ( 2) C 1 0.00060 0.98023 49. RY ( 3) C 1 0.00049 0.53264 50. RY ( 4) C 1 0.00003 2.57124 51. RY ( 5) C 1 0.00001 1.13717 52. RY ( 6) C 1 0.00000 1.36051 53. RY ( 7) C 1 0.00000 1.72977 54. RY ( 8) C 1 0.00000 2.54336 55. RY ( 9) C 1 0.00000 2.03825 56. RY (10) C 1 0.00000 2.41405 57. RY ( 1) C 2 0.00482 0.98601 58. RY ( 2) C 2 0.00140 1.03703 59. RY ( 3) C 2 0.00106 0.89425 60. RY ( 4) C 2 0.00026 1.33105 61. RY ( 5) C 2 0.00011 1.90454 62. RY ( 6) C 2 0.00009 1.16375 63. RY ( 7) C 2 0.00003 1.92141 64. RY ( 8) C 2 0.00001 1.57681 65. RY ( 9) C 2 0.00000 3.28322 66. RY (10) C 2 0.00000 2.08070 67. RY ( 1) C 3 0.00457 1.06705 68. RY ( 2) C 3 0.00375 0.83588 69. RY ( 3) C 3 0.00165 0.76735 70. RY ( 4) C 3 0.00035 1.19431 71. RY ( 5) C 3 0.00026 2.14612 72. RY ( 6) C 3 0.00021 1.67251 73. RY ( 7) C 3 0.00012 3.26625 74. RY ( 8) C 3 0.00006 1.52497 75. RY ( 9) C 3 0.00001 2.35692 76. RY (10) C 3 0.00000 2.23991 77. RY ( 1) C 4 0.00227 0.64743 78. RY ( 2) C 4 0.00080 0.94856 79. RY ( 3) C 4 0.00030 0.55444 80. RY ( 4) C 4 0.00003 1.91807 81. RY ( 5) C 4 0.00001 1.68245 82. RY ( 6) C 4 0.00001 2.32520 83. RY ( 7) C 4 0.00001 2.03887 84. RY ( 8) C 4 0.00001 2.25541 85. RY ( 9) C 4 0.00000 1.56060 86. RY (10) C 4 0.00000 2.27314 87. RY ( 1) H 5 0.00048 0.57534 88. RY ( 1) H 6 0.00051 0.52455 89. RY ( 1) H 7 0.00050 0.53664 90. RY ( 1) C 8 0.00594 0.99195 91. RY ( 2) C 8 0.00297 0.76900 92. RY ( 3) C 8 0.00092 1.72079 93. RY ( 4) C 8 0.00013 1.03090 94. RY ( 5) C 8 0.00009 2.54816 95. RY ( 6) C 8 0.00008 0.53980 96. RY ( 7) C 8 0.00003 2.08410 97. RY ( 8) C 8 0.00001 3.15792 98. RY ( 9) C 8 0.00000 1.52026 99. RY (10) C 8 0.00000 2.04944 100. RY ( 1) C 9 0.00462 0.99982 101. RY ( 2) C 9 0.00286 0.63112 102. RY ( 3) C 9 0.00063 0.87357 103. RY ( 4) C 9 0.00025 1.58392 104. RY ( 5) C 9 0.00009 2.10258 105. RY ( 6) C 9 0.00005 2.32098 106. RY ( 7) C 9 0.00000 1.38321 107. RY ( 8) C 9 0.00000 2.85982 108. RY ( 9) C 9 0.00000 1.56054 109. RY (10) C 9 0.00000 2.10449 110. RY ( 1) C 10 0.00417 0.91618 111. RY ( 2) C 10 0.00055 0.55849 112. RY ( 3) C 10 0.00020 0.50185 113. RY ( 4) C 10 0.00003 1.82908 114. RY ( 5) C 10 0.00001 1.77368 115. RY ( 6) C 10 0.00000 1.79528 116. RY ( 7) C 10 0.00000 2.72144 117. RY ( 8) C 10 0.00000 1.63300 118. RY ( 9) C 10 0.00000 1.47825 119. RY (10) C 10 0.00000 2.24901 120. RY ( 1) H 11 0.00036 0.44212 121. RY ( 1) H 12 0.00072 0.45968 122. RY ( 1) H 13 0.00071 0.48680 123. RY ( 1) H 14 0.00142 0.45520 124. RY ( 1) H 15 0.00132 0.44792 125. RY ( 1) H 16 0.00050 0.50740 126. RY ( 1) H 17 0.00051 0.50744 127. RY ( 1) H 18 0.00054 0.55487 ------------------------------- Total Lewis 50.89829 ( 97.8813%) Valence non-Lewis 1.04431 ( 2.0083%) Rydberg non-Lewis 0.05740 ( 0.1104%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 16 S 1 17 S 1 18 D 2 3 S 2 15 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 14 D 9 10 S 9 13 S 10 11 S 10 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2811258 words of 99939122 available 51 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 51 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.22 kcal/mol for reference 1 Delocalization list threshold set to 1.14 kcal/mol for reference 2 Delocalization list threshold set to 1.34 kcal/mol for reference 3 Reference 1: rho*=1.16356, f(w)=0.90873 converged after 47 iterations Reference 2: rho*=1.10171, f(w)=0.96317 converged after 76 iterations Reference 3: rho*=1.37561, f(w)=0.86767 converged after 39 iterations Warning: reference structure has lower weight than 1 of the secondaries Multi-ref( 3): D(W)=0.04035, F(W)=0.23133 converged after 225 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.43547 1.16356 0.08265 0.90873 0.90986 0.90986 2 0.22367 1.10171 0.08156 0.96317 0.96615 0.96615 3 0.34086 1.37561 0.09601 0.86767 0.86824 0.86824 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 3. C 0 2 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 0 0 1 0 0 0 0 1 0 0 0 9. C 0 0 0 0 0 0 0 1 0 2 0 0 1 0 0 0 0 10. C 0 0 0 0 0 0 0 0 2 0 1 1 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 15. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 ---- --- 1. C 1 2. C 0 3. C 0 4. C 0 5. H 0 6. H 0 7. H 0 8. C 0 9. C 0 10. C 0 11. H 0 12. H 0 13. H 0 14. H 0 15. H 0 16. H 0 17. H 0 18. H 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 34.25 2* 23.51 ( C 2- C 3), C 3- C 8 3* 13.47 C 8- C 9, ( C 9- C 10) 4 5.87 ( C 2- C 3), C 8- C 9, ( C 9- C 10), C 3 5 5.60 ( C 2- C 3), C 3- C 8, ( C 9- C 10), C 9 6 1.66 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 3- C 8 7 1.66 C 1- C 2, ( C 1- H 16), ( C 2- C 3), C 3- C 8 8 0.85 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 8- C 9, ( C 9- C 10), C 3 9 0.85 C 1- C 2, ( C 1- H 16), ( C 2- C 3), C 8- C 9, ( C 9- C 10), C 3 10 0.58 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 3 11 0.58 C 1- C 2, ( C 1- H 16), ( C 2- C 3), C 3 12 0.52 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 8- C 9, ( C 9- C 10), H 17 13 0.51 C 1- C 2, ( C 1- H 16), ( C 2- C 3), C 8- C 9, ( C 9- C 10), H 16 14 0.51 ( C 2- C 3), C 3- C 4, ( C 4- H 7), C 8- C 9, ( C 9- C 10), H 7 15 0.50 ( C 2- C 3), C 3- C 4, ( C 4- H 6), C 8- C 9, ( C 9- C 10), H 6 16 0.30 ( C 2- C 3), C 3- C 4, ( C 4- H 6), C 8 17 0.27 ( C 2- C 3), C 3- C 4, ( C 4- H 7), C 8 18 0.25 ( C 2- C 3), ( C 2- C 3), C 3- C 4, C 3- C 8, ( C 4- H 5), C 2 19 0.23 ( C 2- C 3), C 3- C 8, C 8- C 9, ( C 8- H 14), ( C 9- H 13), H 14 20 0.23 ( C 2- C 3), C 3- C 8, C 8- C 9, ( C 8- H 14), ( C 9- H 13), H 13 21 0.21 C 1- C 2, ( C 1- H 18), ( C 2- C 3), ( C 2- H 15), C 3- C 8, H 15 22 0.20 ( C 1- C 2), C 1 23 0.20 ( C 2- C 3), ( C 2- C 3), C 3- C 8, C 3- C 8, ( C 8- C 9), C 9 24 0.19 C 1- C 2, ( C 1- H 18), ( C 2- C 3), ( C 2- H 15), C 3- C 8, H 18 25 0.19 C 8- C 9, C 8- C 9, ( C 8- H 14), ( C 9- C 10), ( C 9- H 13), H 13 26 0.19 ( C 2- C 3), C 3- C 8, ( C 8- C 9), C 9- C 10, ( C 10- H 11), C 8 27 0.19 C 8- C 9, C 8- C 9, ( C 8- H 14), ( C 9- C 10), ( C 9- H 13), H 14 28 0.19 ( C 2- C 3), C 3- C 8, C 9- C 10, ( C 9- H 13), ( C 10- H 12), H 13 29 0.18 ( C 2- C 3), C 3- C 8, C 9- C 10, ( C 9- H 13), ( C 10- H 12), H 12 30 0.17 ( C 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, ( C 8- H 14), C 4 31 0.16 ( C 2- C 3), C 3- C 8, ( C 8- C 9), ( C 9- C 10), C 9, C 10 32 0.16 C 2- C 3, ( C 2- H 15), ( C 3- C 4), C 8- C 9, ( C 9- C 10), C 4 33 0.15 C 8- C 9, ( C 9- H 13), ( C 10- H 12), H 13 34 0.15 C 8- C 9, ( C 9- H 13), ( C 10- H 12), H 12 35 0.15 ( C 1- C 2), C 2- C 3, ( C 3- C 8), C 8- C 9, ( C 9- C 10), C 1 36 0.15 ( C 2- H 15), ( C 3- C 4), C 3- C 8, C 4 37 0.14 ( C 2- C 3), ( C 3- C 4), C 3, C 4 38 0.13 ( C 2- H 15), ( C 3- C 4), C 3- C 8, H 15 39 0.13 ( C 3- C 4), C 3- C 8, C 8- C 9, ( C 8- H 14), ( C 9- C 10), C 4 40 0.13 ( C 2- C 3), C 3- C 4, ( C 4- H 6), C 8- C 9, ( C 9- C 10), C 2 41 0.12 ( C 10- H 11), C 8 42 0.12 C 2- C 3, ( C 2- H 15), ( C 3- C 4), C 8- C 9, ( C 9- C 10), H 15 43 0.12 ( C 2- C 3), C 3- C 4, ( C 4- H 7), C 8- C 9, ( C 9- C 10), C 2 44 0.12 C 1- C 2, ( C 1- H 18), ( C 2- H 15), C 8- C 9, ( C 9- C 10), H 18 45 0.12 C 1- C 2, ( C 1- H 18), ( C 2- H 15), C 8- C 9, ( C 9- C 10), H 15 46 0.12 ( C 2- C 3), C 3- C 8, ( C 8- C 9), C 9- C 10, ( C 10- H 11), H 11 47 0.11 ( C 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, ( C 8- H 14), H 14 48 0.11 ( C 2- C 3), C 3- C 4, ( C 4- H 6), C 2 49 0.11 ( C 2- C 3), ( C 2- C 3), ( C 3- C 4), C 3- C 8, C 3, C 4 50 0.11 ( C 1- C 2), C 2- C 3, ( C 3- C 8), C 1 51 0.11 C 3- C 4, ( C 3- C 8), ( C 4- H 6), C 8 52 0.11 C 9- C 10, ( C 9- H 13), ( C 10- H 12), H 12 53 0.11 ( C 3- C 4), C 3- C 8, C 8- C 9, ( C 8- H 14), ( C 9- C 10), H 14 54 0.11 C 8- C 9, ( C 8- H 14), ( C 9- H 13), H 13 55-109 2.85 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0046 1.0751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.1004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0751 0.0130 1.5206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9747 --- 1.2946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1004 --- 0.2260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.5206 0.0954 1.0102 0.0000 0.0000 0.0000 1.3548 0.0000 c 0.0000 1.2946 --- 0.9267 0.0000 0.0000 0.0000 1.1918 0.0000 i 0.0000 0.2260 --- 0.0835 0.0000 0.0000 0.0000 0.1631 0.0000 4. C t 0.0000 0.0000 1.0102 0.0112 0.9960 0.9870 0.9877 0.0000 0.0000 c 0.0000 0.0000 0.9267 --- 0.7393 0.7179 0.7201 0.0000 0.0000 i 0.0000 0.0000 0.0835 --- 0.2567 0.2692 0.2677 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7393 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2567 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9870 0.0000 0.0054 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7179 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2692 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9877 0.0000 0.0000 0.0055 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7201 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2677 0.0000 0.0000 --- 0.0000 0.0000 8. C t 0.0000 0.0000 1.3548 0.0000 0.0000 0.0000 0.0000 0.0180 1.2561 c 0.0000 0.0000 1.1918 0.0000 0.0000 0.0000 0.0000 --- 1.1096 i 0.0000 0.0000 0.1631 0.0000 0.0000 0.0000 0.0000 --- 0.1464 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2561 0.0633 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1096 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1464 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6944 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4536 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2407 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9802 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7119 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2683 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9827 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7303 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2525 0.0000 15. H t 0.0000 0.9844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9636 0.9634 0.9917 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6848 0.6847 0.7230 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2788 0.2788 0.2687 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9844 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7351 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2494 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.9827 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7303 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2525 0.0000 0.0000 0.0000 0.0000 9. C t 1.6944 0.0000 0.0000 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4536 0.0000 0.0000 0.7119 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2407 0.0000 0.0000 0.2683 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0026 0.9940 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.7376 0.7533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2564 0.2380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9940 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7376 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2564 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9913 0.0000 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7533 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2380 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9939 3.0672 0.9267 2. C 3.5802 3.0043 0.5758 3. C 3.8856 3.4130 0.4726 4. C 3.9809 3.1039 0.8770 5. H 0.9960 0.7393 0.2567 6. H 0.9870 0.7179 0.2692 7. H 0.9877 0.7201 0.2677 8. C 3.5937 3.0317 0.5620 9. C 3.9307 3.2752 0.6555 10. C 3.6796 2.9445 0.7351 11. H 0.9940 0.7376 0.2564 12. H 0.9913 0.7533 0.2380 13. H 0.9802 0.7119 0.2683 14. H 0.9827 0.7303 0.2525 15. H 0.9844 0.7351 0.2494 16. H 0.9636 0.6848 0.2788 17. H 0.9634 0.6847 0.2788 18. H 0.9917 0.7230 0.2687 $NRTSTR STR ! Wgt = 34.25% BOND S 1 2 S 1 16 S 1 17 S 1 18 D 2 3 S 2 15 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 14 D 9 10 S 9 13 S 10 11 S 10 12 END END STR ! Wgt = 23.51% BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 2 15 S 3 4 D 3 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 14 D 9 10 S 9 13 S 10 11 S 10 12 END END STR ! Wgt = 13.47% BOND S 1 2 S 1 16 S 1 17 S 1 18 D 2 3 S 2 15 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 D 8 9 S 8 14 S 9 10 S 9 13 S 10 11 S 10 12 END END $END Maximum scratch memory used by NBO was 3108517 words (23.72 MB) Maximum scratch memory used by G09NBO was 90826 words (0.69 MB) Read Unf file /scratch/webmo-13362/286696/Gau-10931.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C7H11(+1) C1 NAtoms= 18 NBasis= 127 NBsUse= 127 ICharg= 1 Multip= 1 NE= 52 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 18 LenBuf= 4000 N= 18 0 0 0 0 Recovered energy= -273.071515491 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C7H11(1+)\BESSELMAN\01-Sep-201 8\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C7H11(+1) C1\\1,1\C\C,1,1.472832792\C,2,1.389422978,1,127.0239162\C ,3,1.511275987,2,121.8184365,1,0.36636678,0\H,4,1.090341389,3,112.4555 116,2,174.1424057,0\H,4,1.095595056,3,110.7904856,2,-65.4474833,0\H,4, 1.094514505,3,110.8101867,2,54.00897412,0\C,3,1.408318476,4,123.696766 7,5,-6.39720103,0\C,8,1.420244879,3,127.538195,4,-0.44288218,0\C,9,1.3 59838567,8,120.0862885,3,-179.9029472,0\H,10,1.086145462,9,121.5039305 ,8,179.9450828,0\H,10,1.087657691,9,121.727579,8,-0.05252128,0\H,9,1.0 85063713,8,120.1767585,3,-0.04290735,0\H,8,1.089712997,3,116.7508107,4 ,179.7530414,0\H,2,1.090271842,1,115.5756053,3,-179.8074085,0\H,1,1.10 1535888,2,109.1471969,3,123.2596219,0\H,1,1.10163519,2,109.2200783,3,- 123.0569002,0\H,1,1.0900085,2,114.4736622,3,0.17367545,0\\Version=EM64 L-G09RevD.01\State=1-A\HF=-273.0715155\RMSD=9.084e-09\Dipole=-0.50986, -0.0171529,0.471196\Quadrupole=-2.7220847,-10.7747454,13.4968301,-0.05 21428,3.7764569,-0.2767368\PG=C01 [X(C7H11)]\\@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 37.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 1 07:15:47 2018.