Entering Link 1 = C:\G03W\l1.exe PID= 2848. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 25-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part3\DAA_AM1_MOs.chk --------------------------------------------------- # hf/3-21g geom=connectivity pop=(nbo,full) gfprint --------------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=5,11=9,16=1,24=100,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.7541 -1.32787 0. C 0.76183 0.06984 0.00043 H 0.16324 -1.84819 -0.77093 H 0.17629 0.59714 -0.76974 C 1.62171 -2.04788 0.79858 C 3.46581 -1.33446 0.0346 H 1.7269 -3.13256 0.65668 H 4.00763 -1.88728 0.81637 H 3.30778 -1.88391 -0.90466 C 1.63817 0.77964 0.79897 C 3.47265 0.04829 0.03445 H 1.75612 1.86292 0.65741 H 3.3204 0.59873 -0.90526 H 4.02082 0.59569 0.81563 H 1.93003 0.4108 1.79414 H 1.91861 -1.68272 1.79348 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754098 -1.327869 0.000000 2 6 0 0.761825 0.069835 0.000427 3 1 0 0.163240 -1.848186 -0.770926 4 1 0 0.176293 0.597142 -0.769737 5 6 0 1.621707 -2.047877 0.798579 6 6 0 3.465809 -1.334464 0.034598 7 1 0 1.726896 -3.132556 0.656678 8 1 0 4.007634 -1.887278 0.816374 9 1 0 3.307784 -1.883912 -0.904662 10 6 0 1.638165 0.779636 0.798972 11 6 0 3.472646 0.048287 0.034453 12 1 0 1.756119 1.862919 0.657408 13 1 0 3.320400 0.598734 -0.905259 14 1 0 4.020818 0.595689 0.815633 15 1 0 1.930027 0.410799 1.794140 16 1 0 1.918612 -1.682721 1.793480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397725 0.000000 3 H 1.101894 2.152230 0.000000 4 H 2.152213 1.101841 2.445363 0.000000 5 C 1.381624 2.420981 2.151824 3.397788 0.000000 6 C 2.711940 3.047089 3.437985 3.898586 2.119749 7 H 2.152779 3.408421 2.476425 4.283652 1.098967 8 H 3.400721 3.877027 4.159377 4.833970 2.391392 9 H 2.765666 3.334400 3.147589 3.997508 2.402243 10 C 2.421055 1.381833 3.397857 2.152027 2.827561 11 C 3.047211 2.711120 3.898386 3.437136 2.898925 12 H 3.408425 2.152997 4.283655 2.476850 3.915651 13 H 3.334246 2.765196 3.996639 3.147027 3.576754 14 H 3.877730 3.400312 4.834315 4.158578 3.569939 15 H 2.761288 2.167570 3.847611 3.111876 2.670448 16 H 2.167622 2.761276 3.112055 3.847536 1.100600 6 7 8 9 10 6 C 0.000000 7 H 2.577584 0.000000 8 H 1.100160 2.603457 0.000000 9 H 1.099579 2.548745 1.857893 0.000000 10 C 2.897235 3.915784 3.567508 3.575540 0.000000 11 C 1.382768 3.681381 2.155000 2.154648 2.117707 12 H 3.678884 4.995561 4.377050 4.345857 1.098843 13 H 2.154467 4.347577 3.101059 2.482678 2.401467 14 H 2.154888 4.380315 2.483002 3.101008 2.389801 15 H 2.915572 3.726989 3.248636 3.800980 1.100720 16 H 2.368284 1.852322 2.315295 3.041422 2.670374 11 12 13 14 15 11 C 0.000000 12 H 2.574379 0.000000 13 H 1.099650 2.546972 0.000000 14 H 1.100174 2.599955 1.857973 0.000000 15 H 2.368034 1.852311 3.042238 2.315830 0.000000 16 H 2.916434 3.726745 3.801742 3.250632 2.093551 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259234 -0.692130 -0.286637 2 6 0 -1.251509 0.705574 -0.286210 3 1 0 -1.850091 -1.212448 -1.057563 4 1 0 -1.837042 1.232880 -1.056374 5 6 0 -0.391624 -1.412137 0.511942 6 6 0 1.452477 -0.698721 -0.252039 7 1 0 -0.286433 -2.496816 0.370041 8 1 0 1.994303 -1.251534 0.529737 9 1 0 1.294453 -1.248169 -1.191299 10 6 0 -0.375170 1.415376 0.512335 11 6 0 1.459312 0.684030 -0.252184 12 1 0 -0.257218 2.498659 0.370771 13 1 0 1.307065 1.234477 -1.191896 14 1 0 2.007483 1.231433 0.528996 15 1 0 -0.083308 1.046540 1.507503 16 1 0 -0.094719 -1.046980 1.506843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781891 3.8582956 2.4544482 Standard basis: 3-21G (6D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 -2.379607361631 -1.307936412866 -0.541665470930 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -2.379607361631 -1.307936412866 -0.541665470930 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.379607361631 -1.307936412866 -0.541665470930 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 3 bf 10 - 10 -2.365009753257 1.333341387219 -0.540858557871 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C2 Shell 5 SP 2 bf 11 - 14 -2.365009753257 1.333341387219 -0.540858557871 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C2 Shell 6 SP 1 bf 15 - 18 -2.365009753257 1.333341387219 -0.540858557871 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H3 Shell 7 S 2 bf 19 - 19 -3.496165562891 -2.291194865757 -1.998504480449 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 8 S 1 bf 20 - 20 -3.496165562891 -2.291194865757 -1.998504480449 0.1831915800D+00 0.1000000000D+01 Atom H4 Shell 9 S 2 bf 21 - 21 -3.471506500209 2.329805402055 -1.996257596076 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H4 Shell 10 S 1 bf 22 - 22 -3.471506500209 2.329805402055 -1.996257596076 0.1831915800D+00 0.1000000000D+01 Atom C5 Shell 11 S 3 bf 23 - 23 -0.740061742409 -2.668551674529 0.967430135371 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C5 Shell 12 SP 2 bf 24 - 27 -0.740061742409 -2.668551674529 0.967430135371 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C5 Shell 13 SP 1 bf 28 - 31 -0.740061742409 -2.668551674529 0.967430135371 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 14 S 3 bf 32 - 32 2.744783803019 -1.320390803614 -0.476284726148 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C6 Shell 15 SP 2 bf 33 - 36 2.744783803019 -1.320390803614 -0.476284726148 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C6 Shell 16 SP 1 bf 37 - 40 2.744783803019 -1.320390803614 -0.476284726148 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H7 Shell 17 S 2 bf 41 - 41 -0.541279998882 -4.718297603720 0.699276107241 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H7 Shell 18 S 1 bf 42 - 42 -0.541279998882 -4.718297603720 0.699276107241 0.1831915800D+00 0.1000000000D+01 Atom H8 Shell 19 S 2 bf 43 - 43 3.768686368408 -2.365056197582 1.001057811924 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 20 S 1 bf 44 - 44 3.768686368408 -2.365056197582 1.001057811924 0.1831915800D+00 0.1000000000D+01 Atom H9 Shell 21 S 2 bf 45 - 45 2.446161523216 -2.358697535220 -2.251228894695 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 22 S 1 bf 46 - 46 2.446161523216 -2.358697535220 -2.251228894695 0.1831915800D+00 0.1000000000D+01 Atom C10 Shell 23 S 3 bf 47 - 47 -0.708969339517 2.674673586262 0.968172797742 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C10 Shell 24 SP 2 bf 48 - 51 -0.708969339517 2.674673586262 0.968172797742 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C10 Shell 25 SP 1 bf 52 - 55 -0.708969339517 2.674673586262 0.968172797742 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 26 S 3 bf 56 - 56 2.757699601195 1.292629918849 -0.476558736438 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C11 Shell 27 SP 2 bf 57 - 60 2.757699601195 1.292629918849 -0.476558736438 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C11 Shell 28 SP 1 bf 61 - 64 2.757699601195 1.292629918849 -0.476558736438 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H12 Shell 29 S 2 bf 65 - 65 -0.486071920042 4.721782145136 0.700655607319 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H12 Shell 30 S 1 bf 66 - 66 -0.486071920042 4.721782145136 0.700655607319 0.1831915800D+00 0.1000000000D+01 Atom H13 Shell 31 S 2 bf 67 - 67 2.469994660623 2.332823531111 -2.252357061197 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H13 Shell 32 S 1 bf 68 - 68 2.469994660623 2.332823531111 -2.252357061197 0.1831915800D+00 0.1000000000D+01 Atom H14 Shell 33 S 2 bf 69 - 69 3.793592869270 2.327071472588 0.999657524859 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H14 Shell 34 S 1 bf 70 - 70 3.793592869270 2.327071472588 0.999657524859 0.1831915800D+00 0.1000000000D+01 Atom H15 Shell 35 S 2 bf 71 - 71 -0.157428954460 1.977673567253 2.848767774984 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 36 S 1 bf 72 - 72 -0.157428954460 1.977673567253 2.848767774984 0.1831915800D+00 0.1000000000D+01 Atom H16 Shell 37 S 2 bf 73 - 73 -0.178993729437 -1.978505923791 2.847520555735 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H16 Shell 38 S 1 bf 74 - 74 -0.178993729437 -1.978505923791 2.847520555735 0.1831915800D+00 0.1000000000D+01 There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6399635316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.597570920 A.U. after 5 cycles Convg = 0.3643D-04 -V/T = 2.0036 S**2 = 0.0000 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18128 -11.18076 -11.17046 -11.17014 -11.15943 Alpha occ. eigenvalues -- -11.15901 -1.09673 -1.00878 -0.97530 -0.84215 Alpha occ. eigenvalues -- -0.78643 -0.70154 -0.66791 -0.63589 -0.58633 Alpha occ. eigenvalues -- -0.56318 -0.55798 -0.51224 -0.50019 -0.47619 Alpha occ. eigenvalues -- -0.47189 -0.30539 -0.29474 Alpha virt. eigenvalues -- 0.14783 0.17384 0.25621 0.27303 0.30555 Alpha virt. eigenvalues -- 0.31955 0.32699 0.33679 0.35060 0.38786 Alpha virt. eigenvalues -- 0.38999 0.43024 0.43828 0.49109 0.53256 Alpha virt. eigenvalues -- 0.60060 0.65518 0.85351 0.90136 0.93072 Alpha virt. eigenvalues -- 0.97090 0.98988 1.01338 1.02557 1.07174 Alpha virt. eigenvalues -- 1.07739 1.08164 1.11515 1.13263 1.19152 Alpha virt. eigenvalues -- 1.21428 1.28470 1.30396 1.30662 1.31007 Alpha virt. eigenvalues -- 1.35217 1.35705 1.37826 1.40537 1.41796 Alpha virt. eigenvalues -- 1.45604 1.54089 1.57603 1.64070 1.66759 Alpha virt. eigenvalues -- 1.80023 1.91760 1.95102 2.21996 2.38095 Alpha virt. eigenvalues -- 2.80785 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -11.18128 -11.18076 -11.17046 -11.17014 -11.15943 1 1 C 1S -0.00305 -0.00510 0.00965 -0.01288 0.73377 2 2S 0.00106 -0.00303 0.00169 -0.00211 0.07650 3 2PX 0.00012 -0.00072 0.00057 -0.00082 0.00124 4 2PY -0.00113 0.00018 -0.00024 0.00008 0.00113 5 2PZ 0.00048 -0.00103 0.00021 -0.00005 0.00070 6 3S -0.02066 0.01766 0.00234 0.00004 -0.08249 7 3PX -0.01077 0.00679 0.00199 -0.00033 -0.01285 8 3PY 0.00669 -0.00479 0.00029 -0.00016 -0.01732 9 3PZ -0.00991 0.00624 0.00192 -0.00078 -0.01091 10 2 C 1S 0.00256 -0.00537 -0.01020 -0.01238 -0.66082 11 2S -0.00134 -0.00292 -0.00179 -0.00202 -0.06944 12 2PX -0.00019 -0.00070 -0.00061 -0.00079 -0.00115 13 2PY -0.00114 -0.00006 -0.00023 -0.00006 0.00122 14 2PZ -0.00058 -0.00098 -0.00021 -0.00004 -0.00069 15 3S 0.02223 0.01562 -0.00233 0.00014 0.07842 16 3PX 0.01145 0.00580 -0.00199 -0.00025 0.01220 17 3PY 0.00698 0.00407 0.00031 0.00015 -0.01804 18 3PZ 0.01045 0.00526 -0.00194 -0.00070 0.01062 19 3 H 1S 0.00019 -0.00078 0.00015 0.00003 -0.00099 20 2S -0.00138 0.00187 0.00097 -0.00075 0.00352 21 4 H 1S -0.00027 -0.00076 -0.00015 0.00003 0.00086 22 2S 0.00155 0.00173 -0.00100 -0.00070 -0.00267 23 5 C 1S -0.66442 0.73028 -0.02032 0.01614 -0.00242 24 2S -0.07055 0.07387 0.00197 -0.00147 -0.00156 25 2PX -0.00125 0.00072 0.00001 -0.00022 0.00025 26 2PY -0.00134 -0.00004 0.00039 -0.00043 -0.00001 27 2PZ 0.00024 -0.00049 0.00006 0.00009 -0.00009 28 3S 0.06445 -0.05711 -0.01235 0.00842 0.02158 29 3PX 0.00035 0.00059 -0.00422 0.00436 -0.00651 30 3PY 0.01071 -0.00295 -0.00534 0.00329 0.00989 31 3PZ -0.00520 0.00481 0.00234 -0.00163 -0.00390 32 6 C 1S 0.02126 -0.01784 -0.68192 0.71354 0.01053 33 2S 0.00668 -0.00496 -0.07233 0.07032 0.00010 34 2PX -0.00046 0.00019 0.00097 -0.00090 0.00103 35 2PY -0.00074 0.00000 -0.00082 -0.00125 0.00005 36 2PZ 0.00012 -0.00015 -0.00048 0.00040 0.00070 37 3S -0.01968 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0.00010 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00163 0.00000 -0.00009 -0.00100 -0.00002 71 15 H 1S 0.00000 -0.00100 0.01001 0.00422 0.00671 72 2S 0.00001 0.00081 0.00635 0.00326 0.00459 73 16 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 74 2S 0.00079 -0.00002 0.00008 -0.00001 0.00011 51 52 53 54 55 51 2PZ 0.27724 52 3S 0.00000 0.80071 53 3PX 0.00000 0.00000 0.22223 54 3PY 0.00000 0.00000 0.00000 0.20739 55 3PZ 0.12196 0.00000 0.00000 0.00000 0.21035 56 11 C 1S 0.00000 0.00052 0.00041 0.00017 0.00005 57 2S 0.00001 -0.00056 -0.00133 -0.00028 -0.00008 58 2PX 0.00026 0.00413 0.01225 0.00296 0.00437 59 2PY 0.00002 -0.00026 0.00089 -0.00024 0.00023 60 2PZ 0.00003 0.00022 0.00333 0.00021 -0.00056 61 3S 0.00080 -0.02869 -0.00252 -0.00078 0.00208 62 3PX 0.00367 0.00603 0.03639 0.01000 0.01691 63 3PY 0.00028 -0.00439 0.00003 -0.00103 0.00063 64 3PZ -0.00069 -0.00076 0.01232 0.00085 -0.00651 65 12 H 1S 0.00093 0.06041 0.00020 0.08226 0.00234 66 2S 0.00029 0.03789 -0.00063 0.08687 0.00141 67 13 H 1S -0.00001 -0.00051 -0.00157 0.00000 -0.00106 68 2S -0.00081 -0.00175 -0.00533 0.00003 -0.00554 69 14 H 1S 0.00000 -0.00109 -0.00154 -0.00009 0.00000 70 2S 0.00000 -0.00485 -0.00702 -0.00029 0.00002 71 15 H 1S 0.04619 0.06438 0.00557 0.01455 0.06493 72 2S 0.03278 0.04682 0.00525 0.01466 0.06730 73 16 H 1S 0.00000 -0.00016 -0.00003 -0.00030 -0.00019 74 2S -0.00001 0.00044 -0.00008 0.00018 -0.00038 56 57 58 59 60 56 11 C 1S 2.03935 57 2S 0.02131 0.10900 58 2PX 0.00000 0.00000 0.21708 59 2PY 0.00000 0.00000 0.00000 0.30844 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.27275 61 3S -0.07492 0.17609 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.12845 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.10023 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.13451 65 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 -0.00004 -0.00027 -0.00027 -0.00005 67 13 H 1S -0.00102 0.01027 0.00114 0.01419 0.04211 68 2S 0.00070 0.00663 0.00056 0.01073 0.02986 69 14 H 1S -0.00100 0.00987 0.01442 0.01391 0.02881 70 2S 0.00086 0.00580 0.01140 0.01081 0.02028 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 72 2S 0.00001 -0.00016 -0.00065 -0.00003 -0.00091 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 -0.00002 -0.00021 0.00001 -0.00008 61 62 63 64 65 61 3S 0.79683 62 3PX 0.00000 0.28676 63 3PY 0.00000 0.00000 0.12948 64 3PZ 0.00000 0.00000 0.00000 0.24979 65 12 H 1S -0.00044 -0.00066 -0.00047 -0.00007 0.18027 66 2S -0.00179 -0.00258 -0.00138 -0.00048 0.08854 67 13 H 1S 0.06236 0.00208 0.01761 0.06646 0.00000 68 2S 0.04146 0.00098 0.01758 0.07096 -0.00010 69 14 H 1S 0.06115 0.02148 0.01575 0.04708 0.00000 70 2S 0.03899 0.02717 0.01613 0.04656 -0.00002 71 15 H 1S -0.00092 -0.00126 -0.00019 -0.00152 -0.00014 72 2S -0.00444 -0.00590 -0.00054 -0.00728 -0.00447 73 16 H 1S -0.00009 -0.00030 0.00005 -0.00010 0.00000 74 2S -0.00126 -0.00290 0.00053 -0.00087 0.00000 66 67 68 69 70 66 2S 0.11651 67 13 H 1S -0.00004 0.17782 68 2S -0.00014 0.08710 0.11455 69 14 H 1S -0.00006 -0.00014 -0.00418 0.17770 70 2S -0.00007 -0.00444 -0.01296 0.08989 0.12265 71 15 H 1S -0.00413 0.00000 0.00005 0.00000 -0.00026 72 2S -0.01337 0.00004 0.00079 -0.00040 -0.00122 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 74 2S -0.00004 0.00000 0.00001 0.00001 0.00023 71 72 73 74 71 15 H 1S 0.17761 72 2S 0.08750 0.11740 73 16 H 1S 0.00000 0.00064 0.17763 74 2S 0.00064 0.00406 0.08747 0.11729 Gross orbital populations: 1 1 1 C 1S 1.98798 2 2S 0.39007 3 2PX 0.48998 4 2PY 0.60304 5 2PZ 0.51349 6 3S 0.89867 7 3PX 0.50956 8 3PY 0.30708 9 3PZ 0.53596 10 2 C 1S 1.98798 11 2S 0.39003 12 2PX 0.49037 13 2PY 0.60266 14 2PZ 0.51346 15 3S 0.89868 16 3PX 0.50745 17 3PY 0.30916 18 3PZ 0.53605 19 3 H 1S 0.46375 20 2S 0.31961 21 4 H 1S 0.46377 22 2S 0.31962 23 5 C 1S 1.98887 24 2S 0.37427 25 2PX 0.44503 26 2PY 0.55518 27 2PZ 0.53545 28 3S 1.04945 29 3PX 0.47521 30 3PY 0.49608 31 3PZ 0.50766 32 6 C 1S 1.98844 33 2S 0.37201 34 2PX 0.42140 35 2PY 0.59349 36 2PZ 0.52978 37 3S 1.03765 38 3PX 0.57526 39 3PY 0.34014 40 3PZ 0.57595 41 7 H 1S 0.46576 42 2S 0.32148 43 8 H 1S 0.46176 44 2S 0.32355 45 9 H 1S 0.46197 46 2S 0.31295 47 10 C 1S 1.98888 48 2S 0.37417 49 2PX 0.44635 50 2PY 0.55387 51 2PZ 0.53538 52 3S 1.04985 53 3PX 0.47349 54 3PY 0.49759 55 3PZ 0.50765 56 11 C 1S 1.98845 57 2S 0.37192 58 2PX 0.42199 59 2PY 0.59305 60 2PZ 0.52972 61 3S 1.03801 62 3PX 0.57481 63 3PY 0.34061 64 3PZ 0.57595 65 12 H 1S 0.46581 66 2S 0.32130 67 13 H 1S 0.46195 68 2S 0.31298 69 14 H 1S 0.46174 70 2S 0.32346 71 15 H 1S 0.46136 72 2S 0.31055 73 16 H 1S 0.46141 74 2S 0.31050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.251949 0.461209 0.402915 -0.036715 0.427702 -0.044154 2 C 0.461209 5.252268 -0.036705 0.402922 -0.102759 -0.030073 3 H 0.402915 -0.036705 0.452871 -0.001601 -0.036710 0.001039 4 H -0.036715 0.402922 -0.001601 0.452883 0.002194 0.000009 5 C 0.427702 -0.102759 -0.036710 0.002194 5.342049 0.093645 6 C -0.044154 -0.030073 0.001039 0.000009 0.093645 5.380168 7 H -0.044568 0.003137 -0.002284 -0.000038 0.387256 -0.008404 8 H 0.000998 0.000199 -0.000011 0.000001 -0.015898 0.389482 9 H -0.005321 0.001282 0.000073 0.000010 -0.017000 0.394660 10 C -0.102759 0.427647 0.002193 -0.036697 -0.032461 -0.020884 11 C -0.029993 -0.044390 0.000010 0.001039 -0.020737 0.398602 12 H 0.003139 -0.044520 -0.000038 -0.002282 0.000219 0.000654 13 H 0.001283 -0.005330 0.000010 0.000073 0.001230 -0.044556 14 H 0.000199 0.001004 0.000001 -0.000011 0.001459 -0.047083 15 H 0.000965 -0.051029 0.000034 0.001568 -0.000368 -0.005279 16 H -0.051011 0.000964 0.001567 0.000034 0.397383 -0.023711 7 8 9 10 11 12 1 C -0.044568 0.000998 -0.005321 -0.102759 -0.029993 0.003139 2 C 0.003137 0.000199 0.001282 0.427647 -0.044390 -0.044520 3 H -0.002284 -0.000011 0.000073 0.002193 0.000010 -0.000038 4 H -0.000038 0.000001 0.000010 -0.036697 0.001039 -0.002282 5 C 0.387256 -0.015898 -0.017000 -0.032461 -0.020737 0.000219 6 C -0.008404 0.389482 0.394660 -0.020884 0.398602 0.000654 7 H 0.473889 -0.000139 -0.000285 0.000218 0.000646 -0.000001 8 H -0.000139 0.480182 -0.021729 0.001463 -0.047112 -0.000014 9 H -0.000285 -0.021729 0.466471 0.001235 -0.044555 -0.000018 10 C 0.000218 0.001463 0.001235 5.342530 0.093599 0.387208 11 C 0.000646 -0.047112 -0.044555 0.093599 5.380818 -0.008501 12 H -0.000001 -0.000014 -0.000018 0.387208 -0.008501 0.473856 13 H -0.000017 0.001843 -0.002630 -0.017075 0.394654 -0.000288 14 H -0.000014 -0.002328 0.001841 -0.015982 0.389468 -0.000144 15 H -0.000039 0.000249 0.000014 0.397371 -0.023801 -0.022114 16 H -0.022115 -0.001877 0.000874 -0.000369 -0.005248 -0.000039 13 14 15 16 1 C 0.001283 0.000199 0.000965 -0.051011 2 C -0.005330 0.001004 -0.051029 0.000964 3 H 0.000010 0.000001 0.000034 0.001567 4 H 0.000073 -0.000011 0.001568 0.000034 5 C 0.001230 0.001459 -0.000368 0.397383 6 C -0.044556 -0.047083 -0.005279 -0.023711 7 H -0.000017 -0.000014 -0.000039 -0.022115 8 H 0.001843 -0.002328 0.000249 -0.001877 9 H -0.002630 0.001841 0.000014 0.000874 10 C -0.017075 -0.015982 0.397371 -0.000369 11 C 0.394654 0.389468 -0.023801 -0.005248 12 H -0.000288 -0.000144 -0.022114 -0.000039 13 H 0.466559 -0.021719 0.000878 0.000014 14 H -0.021719 0.480141 -0.001884 0.000246 15 H 0.000878 -0.001884 0.470007 0.005336 16 H 0.000014 0.000246 0.005336 0.469855 Mulliken atomic charges: 1 1 C -0.235839 2 C -0.235828 3 H 0.216637 4 H 0.216612 5 C -0.427204 6 C -0.434117 7 H 0.212757 8 H 0.214691 9 H 0.225079 10 C -0.427237 11 C -0.434499 12 H 0.212882 13 H 0.225073 14 H 0.214806 15 H 0.228090 16 H 0.228097 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019202 2 C -0.019216 3 H 0.000000 4 H 0.000000 5 C 0.013650 6 C 0.005653 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.013735 11 C 0.005380 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 583.9918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5978 Y= -0.0024 Z= 0.1042 Tot= 0.6068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9752 YY= -36.0175 ZZ= -37.8052 XY= 0.0403 XZ= 3.3516 YZ= -0.0175 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0426 YY= 2.9152 ZZ= 1.1274 XY= 0.0403 XZ= 3.3516 YZ= -0.0175 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2178 YYY= -0.0265 ZZZ= 0.7931 XYY= 1.5586 XXY= 0.0206 XXZ= -2.0436 XZZ= 1.0094 YZZ= -0.0084 YYZ= -1.5416 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.4513 YYYY= -306.9073 ZZZZ= -104.1802 XXXY= 0.1805 XXXZ= 21.4300 YYYX= 0.1846 YYYZ= -0.1001 ZZZX= 4.8025 ZZZY= -0.0261 XXYY= -116.6142 XXZZ= -77.7089 YYZZ= -71.6880 XXYZ= -0.0419 YYXZ= 6.3508 ZZXY= 0.0089 N-N= 2.286399635316D+02 E-N=-9.952329088262D+02 KE= 2.307657085368D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -11.18128 15.88229 2 (A)--O -11.18076 15.87773 3 (A)--O -11.17046 15.87742 4 (A)--O -11.17014 15.87783 5 (A)--O -11.15943 15.87479 6 (A)--O -11.15901 15.87403 7 (A)--O -1.09673 1.41063 8 (A)--O -1.00878 1.50377 9 (A)--O -0.97530 1.47851 10 (A)--O -0.84215 1.35744 11 (A)--O -0.78643 1.25686 12 (A)--O -0.70154 1.26064 13 (A)--O -0.66791 0.89736 14 (A)--O -0.63589 0.93464 15 (A)--O -0.58633 1.19085 16 (A)--O -0.56318 1.20693 17 (A)--O -0.55798 1.09271 18 (A)--O -0.51224 1.09752 19 (A)--O -0.50019 1.12214 20 (A)--O -0.47619 0.98790 21 (A)--O -0.47189 1.12168 22 (A)--O -0.30539 1.06970 23 (A)--O -0.29474 1.12948 24 (A)--V 0.14783 1.28125 25 (A)--V 0.17384 1.28180 26 (A)--V 0.25621 0.95162 27 (A)--V 0.27303 0.87467 28 (A)--V 0.30555 0.85287 29 (A)--V 0.31955 1.15263 30 (A)--V 0.32699 1.02430 31 (A)--V 0.33679 1.37143 32 (A)--V 0.35060 1.12622 33 (A)--V 0.38786 1.24904 34 (A)--V 0.38999 0.99949 35 (A)--V 0.43024 1.04719 36 (A)--V 0.43828 1.14252 37 (A)--V 0.49109 1.47258 38 (A)--V 0.53256 1.38275 39 (A)--V 0.60060 1.73101 40 (A)--V 0.65518 1.46816 41 (A)--V 0.85351 1.95556 42 (A)--V 0.90136 1.99315 43 (A)--V 0.93072 2.10583 44 (A)--V 0.97090 2.33801 45 (A)--V 0.98988 2.52840 46 (A)--V 1.01338 2.22882 47 (A)--V 1.02557 2.77272 48 (A)--V 1.07174 2.62948 49 (A)--V 1.07739 2.34607 50 (A)--V 1.08164 2.66625 51 (A)--V 1.11515 2.78467 52 (A)--V 1.13263 2.60490 53 (A)--V 1.19152 2.95375 54 (A)--V 1.21428 2.99506 55 (A)--V 1.28470 3.11755 56 (A)--V 1.30396 3.29854 57 (A)--V 1.30662 3.30980 58 (A)--V 1.31007 3.50093 59 (A)--V 1.35217 3.02815 60 (A)--V 1.35705 3.09108 61 (A)--V 1.37826 3.13080 62 (A)--V 1.40537 3.29386 63 (A)--V 1.41796 2.95796 64 (A)--V 1.45604 3.08299 65 (A)--V 1.54089 2.59372 66 (A)--V 1.57603 2.74099 67 (A)--V 1.64070 2.60759 68 (A)--V 1.66759 3.09116 69 (A)--V 1.80023 2.90305 70 (A)--V 1.91760 3.31790 71 (A)--V 1.95102 3.32161 72 (A)--V 2.21996 3.26577 73 (A)--V 2.38095 3.48970 74 (A)--V 2.80785 3.79164 Total kinetic energy from orbitals= 2.307657085368D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 17286 in NPA, 22391 in NBO ( 6290660 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99852 -10.97887 2 C 1 S Val( 2S) 0.93955 -0.16514 3 C 1 S Ryd( 3S) 0.00086 1.87508 4 C 1 px Val( 2p) 1.08680 -0.04974 5 C 1 px Ryd( 3p) 0.00376 1.19848 6 C 1 py Val( 2p) 1.10822 -0.02677 7 C 1 py Ryd( 3p) 0.00572 1.13169 8 C 1 pz Val( 2p) 1.13507 -0.05306 9 C 1 pz Ryd( 3p) 0.00480 1.28088 10 C 2 S Cor( 1S) 1.99852 -10.97885 11 C 2 S Val( 2S) 0.93955 -0.16516 12 C 2 S Ryd( 3S) 0.00086 1.87522 13 C 2 px Val( 2p) 1.08609 -0.04953 14 C 2 px Ryd( 3p) 0.00379 1.19693 15 C 2 py Val( 2p) 1.10901 -0.02689 16 C 2 py Ryd( 3p) 0.00569 1.13349 17 C 2 pz Val( 2p) 1.13507 -0.05305 18 C 2 pz Ryd( 3p) 0.00481 1.28067 19 H 3 S Val( 1S) 0.76421 0.17493 20 H 3 S Ryd( 2S) 0.00067 0.92917 21 H 4 S Val( 1S) 0.76423 0.17498 22 H 4 S Ryd( 2S) 0.00066 0.92914 23 C 5 S Cor( 1S) 1.99870 -11.02204 24 C 5 S Val( 2S) 1.05916 -0.26648 25 C 5 S Ryd( 3S) 0.00145 2.09888 26 C 5 px Val( 2p) 0.99625 -0.04930 27 C 5 px Ryd( 3p) 0.00483 1.07930 28 C 5 py Val( 2p) 1.19669 -0.06857 29 C 5 py Ryd( 3p) 0.00481 1.25779 30 C 5 pz Val( 2p) 1.15894 -0.06992 31 C 5 pz Ryd( 3p) 0.00291 1.10949 32 C 6 S Cor( 1S) 1.99860 -11.01110 33 C 6 S Val( 2S) 1.06297 -0.27630 34 C 6 S Ryd( 3S) 0.00186 2.04492 35 C 6 px Val( 2p) 1.04299 -0.05143 36 C 6 px Ryd( 3p) 0.00391 1.16913 37 C 6 py Val( 2p) 1.14177 -0.07128 38 C 6 py Ryd( 3p) 0.00475 0.99398 39 C 6 pz Val( 2p) 1.21899 -0.06391 40 C 6 pz Ryd( 3p) 0.00379 1.28670 41 H 7 S Val( 1S) 0.76348 0.15953 42 H 7 S Ryd( 2S) 0.00064 0.95622 43 H 8 S Val( 1S) 0.76270 0.15797 44 H 8 S Ryd( 2S) 0.00080 0.98787 45 H 9 S Val( 1S) 0.75583 0.17076 46 H 9 S Ryd( 2S) 0.00085 0.98926 47 C 10 S Cor( 1S) 1.99870 -11.02210 48 C 10 S Val( 2S) 1.05923 -0.26662 49 C 10 S Ryd( 3S) 0.00145 2.09991 50 C 10 px Val( 2p) 0.99688 -0.04939 51 C 10 px Ryd( 3p) 0.00481 1.07739 52 C 10 py Val( 2p) 1.19595 -0.06851 53 C 10 py Ryd( 3p) 0.00483 1.25955 54 C 10 pz Val( 2p) 1.15891 -0.07000 55 C 10 pz Ryd( 3p) 0.00290 1.10950 56 C 11 S Cor( 1S) 1.99860 -11.01110 57 C 11 S Val( 2S) 1.06301 -0.27638 58 C 11 S Ryd( 3S) 0.00186 2.04589 59 C 11 px Val( 2p) 1.04383 -0.05156 60 C 11 px Ryd( 3p) 0.00389 1.16857 61 C 11 py Val( 2p) 1.14125 -0.07133 62 C 11 py Ryd( 3p) 0.00476 0.99451 63 C 11 pz Val( 2p) 1.21900 -0.06399 64 C 11 pz Ryd( 3p) 0.00379 1.28681 65 H 12 S Val( 1S) 0.76340 0.15967 66 H 12 S Ryd( 2S) 0.00064 0.95626 67 H 13 S Val( 1S) 0.75578 0.17069 68 H 13 S Ryd( 2S) 0.00085 0.98936 69 H 14 S Val( 1S) 0.76257 0.15799 70 H 14 S Ryd( 2S) 0.00081 0.98796 71 H 15 S Val( 1S) 0.76318 0.15337 72 H 15 S Ryd( 2S) 0.00089 1.04606 73 H 16 S Val( 1S) 0.76321 0.15348 74 H 16 S Ryd( 2S) 0.00089 1.04592 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 11 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.28331 1.99852 4.26965 0.01514 6.28331 C 2 -0.28339 1.99852 4.26973 0.01514 6.28339 H 3 0.23513 0.00000 0.76421 0.00067 0.76487 H 4 0.23510 0.00000 0.76423 0.00066 0.76490 C 5 -0.42375 1.99870 4.41104 0.01400 6.42375 C 6 -0.47963 1.99860 4.46672 0.01431 6.47963 H 7 0.23589 0.00000 0.76348 0.00064 0.76411 H 8 0.23650 0.00000 0.76270 0.00080 0.76350 H 9 0.24332 0.00000 0.75583 0.00085 0.75668 C 10 -0.42366 1.99870 4.41096 0.01399 6.42366 C 11 -0.48000 1.99860 4.46709 0.01431 6.48000 H 12 0.23596 0.00000 0.76340 0.00064 0.76404 H 13 0.24336 0.00000 0.75578 0.00085 0.75664 H 14 0.23663 0.00000 0.76257 0.00081 0.76337 H 15 0.23594 0.00000 0.76318 0.00089 0.76406 H 16 0.23591 0.00000 0.76321 0.00089 0.76409 ======================================================================= * Total * 0.00000 11.99164 33.91378 0.09458 46.00000 Natural Population -------------------------------------------------------- Core 11.99164 ( 99.9303% of 12) Valence 33.91378 ( 99.7464% of 34) Natural Minimal Basis 45.90542 ( 99.7944% of 46) Natural Rydberg Basis 0.09458 ( 0.2056% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.94)2p( 3.33)3p( 0.01) C 2 [core]2S( 0.94)2p( 3.33)3p( 0.01) H 3 1S( 0.76) H 4 1S( 0.76) C 5 [core]2S( 1.06)2p( 3.35)3p( 0.01) C 6 [core]2S( 1.06)2p( 3.40)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) C 10 [core]2S( 1.06)2p( 3.35)3p( 0.01) C 11 [core]2S( 1.06)2p( 3.40)3p( 0.01) H 12 1S( 0.76) H 13 1S( 0.76) H 14 1S( 0.76) H 15 1S( 0.76) H 16 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 42.88244 3.11756 6 14 0 3 3 3 0.47 2(2) 1.90 42.88244 3.11756 6 14 0 3 3 3 0.47 3(1) 1.80 42.88244 3.11756 6 14 0 3 3 3 0.47 4(2) 1.80 42.88244 3.11756 6 14 0 3 3 3 0.47 5(1) 1.70 43.52238 2.47762 6 15 0 2 2 3 0.47 6(2) 1.70 43.52238 2.47762 6 15 0 2 2 3 0.47 7(1) 1.60 44.11930 1.88070 6 16 0 1 1 3 0.47 8(2) 1.60 44.82880 1.17120 6 17 0 0 0 3 0.45 9(3) 1.60 44.11930 1.88070 6 16 0 1 1 3 0.47 10(4) 1.60 44.82880 1.17120 6 17 0 0 0 3 0.45 11(1) 1.50 44.82880 1.17120 6 17 0 0 0 3 0.45 12(2) 1.50 44.11930 1.88070 6 16 0 1 1 3 0.47 13(3) 1.50 44.82880 1.17120 6 17 0 0 0 3 0.45 14(1) 1.60 44.82880 1.17120 6 17 0 0 0 3 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 11 -------------------------------------------------------- Core 11.99159 ( 99.930% of 12) Valence Lewis 32.83720 ( 96.580% of 34) ================== ============================ Total Lewis 44.82880 ( 97.454% of 46) ----------------------------------------------------- Valence non-Lewis 1.11552 ( 2.425% of 46) Rydberg non-Lewis 0.05568 ( 0.121% of 46) ================== ============================ Total non-Lewis 1.17120 ( 2.546% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98088) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.80%) 0.0000 0.5933 0.0086 -0.0732 -0.0212 0.7984 0.0289 0.0578 -0.0235 ( 50.00%) 0.7071* C 2 s( 35.21%)p 1.84( 64.79%) 0.0000 0.5933 0.0086 -0.0820 -0.0215 -0.7975 -0.0287 0.0574 -0.0235 2. (1.72131) BD ( 2) C 1 - C 2 ( 49.99%) 0.7070* C 1 s( 0.08%)p99.99( 99.92%) 0.0002 0.0280 0.0037 0.7543 -0.0264 0.0949 0.0030 -0.6482 0.0182 ( 50.01%) 0.7072* C 2 s( 0.08%)p99.99( 99.92%) 0.0002 0.0280 0.0037 0.7530 -0.0265 -0.1030 -0.0027 -0.6485 0.0182 3. (1.98207) BD ( 1) C 1 - H 3 ( 61.81%) 0.7862* C 1 s( 29.34%)p 2.41( 70.66%) -0.0004 0.5414 -0.0160 -0.4630 0.0062 -0.4026 0.0074 -0.5743 0.0146 ( 38.19%) 0.6180* H 3 s(100.00%) 1.0000 0.0007 4. (1.98560) BD ( 1) C 1 - C 5 ( 50.09%) 0.7078* C 1 s( 35.42%)p 1.82( 64.58%) 0.0000 0.5950 0.0104 0.4584 0.0070 -0.4343 -0.0405 0.4953 0.0057 ( 49.91%) 0.7065* C 5 s( 36.25%)p 1.76( 63.75%) 0.0003 0.6016 0.0240 -0.5404 -0.0463 0.4011 0.0116 -0.4262 -0.0266 5. (1.98209) BD ( 1) C 2 - H 4 ( 61.81%) 0.7862* C 2 s( 29.34%)p 2.41( 70.66%) -0.0004 0.5414 -0.0160 -0.4587 0.0061 0.4081 -0.0075 -0.5739 0.0146 ( 38.19%) 0.6180* H 4 s(100.00%) 1.0000 0.0007 6. (1.98561) BD ( 1) C 2 - C 10 ( 50.09%) 0.7077* C 2 s( 35.41%)p 1.82( 64.59%) 0.0000 0.5950 0.0104 0.4634 0.0075 0.4289 0.0404 0.4954 0.0057 ( 49.91%) 0.7065* C 10 s( 36.23%)p 1.76( 63.77%) 0.0003 0.6014 0.0240 -0.5454 -0.0465 -0.3946 -0.0110 -0.4261 -0.0266 7. (1.67049) BD ( 1) C 5 - C 6 ( 48.13%) 0.6937* C 5 s( 6.57%)p14.23( 93.43%) -0.0008 -0.2560 0.0106 -0.8223 0.0335 -0.2656 0.0223 0.4305 -0.0242 ( 51.87%) 0.7202* C 6 s( 6.28%)p14.94( 93.72%) -0.0015 -0.2503 0.0108 0.8728 -0.0429 0.1902 0.0009 -0.3703 0.0190 8. (1.98992) BD ( 1) C 5 - H 7 ( 61.79%) 0.7861* C 5 s( 29.09%)p 2.44( 70.91%) 0.0000 -0.5393 0.0061 -0.0526 -0.0048 0.8351 0.0006 0.0932 -0.0161 ( 38.21%) 0.6181* H 7 s(100.00%) -1.0000 -0.0003 9. (1.97807) BD ( 1) C 5 - H 16 ( 61.87%) 0.7866* C 5 s( 28.04%)p 2.57( 71.96%) -0.0001 0.5294 -0.0094 0.1619 -0.0017 0.2643 -0.0251 0.7892 0.0095 ( 38.13%) 0.6175* H 16 s(100.00%) 1.0000 0.0015 10. (1.97930) BD ( 1) C 6 - H 8 ( 61.72%) 0.7856* C 6 s( 28.01%)p 2.57( 71.99%) -0.0002 0.5292 -0.0091 0.4818 0.0057 -0.4068 -0.0108 0.5673 -0.0136 ( 38.28%) 0.6187* H 8 s(100.00%) 1.0000 0.0006 11. (1.98486) BD ( 1) C 6 - H 9 ( 62.18%) 0.7886* C 6 s( 28.84%)p 2.47( 71.16%) -0.0002 0.5369 -0.0088 -0.0685 0.0127 -0.4076 -0.0106 -0.7352 0.0047 ( 37.82%) 0.6150* H 9 s(100.00%) 1.0000 0.0007 12. (1.99409) BD ( 1) C 6 - C 11 ( 50.00%) 0.7071* C 6 s( 36.85%)p 1.71( 63.15%) 0.0002 0.6065 0.0268 0.0022 0.0087 0.7928 0.0539 0.0022 -0.0028 ( 50.00%) 0.7071* C 11 s( 36.84%)p 1.71( 63.16%) 0.0002 0.6064 0.0268 -0.0056 0.0082 -0.7928 -0.0540 0.0024 -0.0027 13. (1.67090) BD ( 1) C 10 - C 11 ( 48.11%) 0.6936* C 10 s( 6.60%)p14.14( 93.40%) -0.0008 -0.2567 0.0106 -0.8191 0.0332 0.2750 -0.0227 0.4304 -0.0242 ( 51.89%) 0.7203* C 11 s( 6.31%)p14.84( 93.69%) -0.0015 -0.2510 0.0108 0.8704 -0.0428 -0.1994 -0.0005 -0.3706 0.0189 14. (1.98991) BD ( 1) C 10 - H 12 ( 61.79%) 0.7861* C 10 s( 29.09%)p 2.44( 70.91%) 0.0000 0.5393 -0.0061 0.0620 0.0047 0.8345 0.0005 -0.0928 0.0161 ( 38.21%) 0.6181* H 12 s(100.00%) 1.0000 0.0003 15. (1.97805) BD ( 1) C 10 - H 15 ( 61.87%) 0.7866* C 10 s( 28.02%)p 2.57( 71.98%) -0.0001 0.5292 -0.0094 0.1584 -0.0014 -0.2663 0.0251 0.7894 0.0095 ( 38.13%) 0.6175* H 15 s(100.00%) 1.0000 0.0015 16. (1.98484) BD ( 1) C 11 - H 13 ( 62.18%) 0.7886* C 11 s( 28.82%)p 2.47( 71.18%) -0.0002 0.5368 -0.0088 -0.0642 0.0128 0.4079 0.0105 -0.7355 0.0047 ( 37.82%) 0.6150* H 13 s(100.00%) 1.0000 0.0007 17. (1.97922) BD ( 1) C 11 - H 14 ( 61.73%) 0.7857* C 11 s( 28.00%)p 2.57( 72.00%) -0.0002 0.5290 -0.0091 0.4867 0.0058 0.4020 0.0107 0.5668 -0.0136 ( 38.27%) 0.6186* H 14 s(100.00%) 1.0000 0.0006 18. (1.99853) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0003 0.0000 -0.0002 0.0000 -0.0001 0.0000 19. (1.99853) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0003 0.0000 0.0002 0.0000 -0.0001 0.0000 20. (1.99870) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 -0.0005 0.0000 -0.0003 0.0000 0.0005 0.0000 21. (1.99857) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0014 -0.0001 0.0000 0.0000 -0.0006 0.0000 22. (1.99870) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 -0.0005 0.0000 0.0003 0.0000 0.0005 0.0000 23. (1.99857) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0014 -0.0001 0.0000 0.0000 -0.0006 0.0000 24. (0.00529) RY*( 1) C 1 s( 0.47%)p99.99( 99.53%) 0.0000 0.0053 0.0687 0.0055 0.5416 0.0233 0.2591 0.0118 0.7963 25. (0.00331) RY*( 2) C 1 s( 0.26%)p99.99( 99.74%) 0.0000 -0.0003 0.0507 -0.0131 0.4173 0.0447 -0.9057 -0.0295 0.0057 26. (0.00096) RY*( 3) C 1 s( 17.73%)p 4.64( 82.27%) 0.0000 0.0022 0.4210 0.0186 0.6339 -0.0143 0.3116 -0.0182 -0.5683 27. (0.00019) RY*( 4) C 1 s( 81.50%)p 0.23( 18.50%) 0.0000 -0.0044 0.9028 -0.0243 -0.3599 -0.0078 -0.1139 -0.0045 0.2045 28. (0.00530) RY*( 1) C 2 s( 0.47%)p99.99( 99.53%) 0.0000 0.0053 0.0686 0.0052 0.5379 -0.0234 -0.2656 0.0118 0.7967 29. (0.00330) RY*( 2) C 2 s( 0.25%)p99.99( 99.75%) 0.0000 -0.0003 0.0505 -0.0136 0.4282 -0.0445 0.9006 -0.0295 0.0061 30. (0.00096) RY*( 3) C 2 s( 17.63%)p 4.67( 82.37%) 0.0000 0.0022 0.4199 0.0188 0.6310 0.0141 -0.3193 -0.0182 -0.5681 31. (0.00019) RY*( 4) C 2 s( 81.60%)p 0.23( 18.40%) 0.0000 -0.0044 0.9033 -0.0242 -0.3577 0.0080 0.1180 -0.0046 0.2036 32. (0.00067) RY*( 1) H 3 s(100.00%) -0.0007 1.0000 33. (0.00067) RY*( 1) H 4 s(100.00%) -0.0007 1.0000 34. (0.00411) RY*( 1) C 5 s( 2.24%)p43.56( 97.76%) 0.0000 0.0168 0.1489 0.0190 0.2052 0.0167 0.9155 0.0069 0.3109 35. (0.00158) RY*( 2) C 5 s( 0.27%)p99.99( 99.73%) 0.0000 -0.0247 0.0456 0.0226 -0.8587 -0.0316 0.3192 0.0361 -0.3939 36. (0.00118) RY*( 3) C 5 s( 35.50%)p 1.82( 64.50%) 0.0000 0.0145 0.5956 0.0426 0.3773 -0.0039 0.0570 0.0010 -0.7054 37. (0.00009) RY*( 4) C 5 s( 62.04%)p 0.61( 37.96%) 38. (0.00366) RY*( 1) C 6 s( 0.42%)p99.99( 99.58%) 0.0000 -0.0002 0.0645 -0.0073 -0.4448 -0.0052 0.0729 -0.0117 -0.8902 39. (0.00173) RY*( 2) C 6 s( 32.98%)p 2.03( 67.02%) 0.0000 0.0142 0.5741 -0.0301 -0.6698 -0.0383 0.2481 0.0149 0.3969 40. (0.00170) RY*( 3) C 6 s( 0.24%)p99.99( 99.76%) 0.0000 0.0281 0.0396 -0.0144 -0.2822 0.0455 -0.9547 0.0055 0.0654 41. (0.00020) RY*( 4) C 6 s( 66.40%)p 0.51( 33.60%) 0.0000 -0.0163 0.8147 0.0155 0.5214 -0.0123 -0.1362 -0.0066 -0.2126 42. (0.00064) RY*( 1) H 7 s(100.00%) -0.0003 1.0000 43. (0.00080) RY*( 1) H 8 s(100.00%) -0.0006 1.0000 44. (0.00085) RY*( 1) H 9 s(100.00%) -0.0007 1.0000 45. (0.00411) RY*( 1) C 10 s( 2.25%)p43.51( 97.75%) 0.0000 0.0168 0.1489 0.0188 0.1944 -0.0169 -0.9180 0.0069 0.3103 46. (0.00158) RY*( 2) C 10 s( 0.27%)p99.99( 99.73%) 0.0000 -0.0247 0.0452 0.0229 -0.8627 0.0312 -0.3087 0.0360 -0.3936 47. (0.00118) RY*( 3) C 10 s( 35.62%)p 1.81( 64.38%) 0.0000 0.0145 0.5967 0.0426 0.3756 0.0034 -0.0609 0.0011 -0.7051 48. (0.00008) RY*( 4) C 10 s( 61.92%)p 0.61( 38.08%) 49. (0.00366) RY*( 1) C 11 s( 0.41%)p99.99( 99.59%) 0.0000 -0.0002 0.0643 -0.0072 -0.4451 0.0052 -0.0690 -0.0118 -0.8904 50. (0.00172) RY*( 2) C 11 s( 33.04%)p 2.03( 66.96%) 0.0000 0.0136 0.5746 -0.0294 -0.6661 0.0395 -0.2595 0.0148 0.3948 51. (0.00170) RY*( 3) C 11 s( 0.34%)p99.99( 99.66%) 0.0000 0.0284 0.0511 -0.0153 -0.2854 -0.0445 0.9527 0.0058 0.0723 52. (0.00020) RY*( 4) C 11 s( 66.23%)p 0.51( 33.77%) 0.0000 -0.0164 0.8137 0.0156 0.5240 0.0121 0.1309 -0.0066 -0.2133 53. (0.00064) RY*( 1) H 12 s(100.00%) -0.0003 1.0000 54. (0.00085) RY*( 1) H 13 s(100.00%) -0.0007 1.0000 55. (0.00081) RY*( 1) H 14 s(100.00%) -0.0006 1.0000 56. (0.00089) RY*( 1) H 15 s(100.00%) -0.0015 1.0000 57. (0.00089) RY*( 1) H 16 s(100.00%) -0.0015 1.0000 58. (0.01795) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.80%) 0.0000 -0.5933 -0.0086 0.0732 0.0212 -0.7984 -0.0289 -0.0578 0.0235 ( 50.00%) -0.7071* C 2 s( 35.21%)p 1.84( 64.79%) 0.0000 -0.5933 -0.0086 0.0820 0.0215 0.7975 0.0287 -0.0574 0.0235 59. (0.36962) BD*( 2) C 1 - C 2 ( 50.01%) 0.7072* C 1 s( 0.08%)p99.99( 99.92%) 0.0002 0.0280 0.0037 0.7543 -0.0264 0.0949 0.0030 -0.6482 0.0182 ( 49.99%) -0.7070* C 2 s( 0.08%)p99.99( 99.92%) 0.0002 0.0280 0.0037 0.7530 -0.0265 -0.1030 -0.0027 -0.6485 0.0182 60. (0.01179) BD*( 1) C 1 - H 3 ( 38.19%) 0.6180* C 1 s( 29.34%)p 2.41( 70.66%) 0.0004 -0.5414 0.0160 0.4630 -0.0062 0.4026 -0.0074 0.5743 -0.0146 ( 61.81%) -0.7862* H 3 s(100.00%) -1.0000 -0.0007 61. (0.01194) BD*( 1) C 1 - C 5 ( 49.91%) 0.7065* C 1 s( 35.42%)p 1.82( 64.58%) 0.0000 -0.5950 -0.0104 -0.4584 -0.0070 0.4343 0.0405 -0.4953 -0.0057 ( 50.09%) -0.7078* C 5 s( 36.25%)p 1.76( 63.75%) -0.0003 -0.6016 -0.0240 0.5404 0.0463 -0.4011 -0.0116 0.4262 0.0266 62. (0.01178) BD*( 1) C 2 - H 4 ( 38.19%) 0.6180* C 2 s( 29.34%)p 2.41( 70.66%) 0.0004 -0.5414 0.0160 0.4587 -0.0061 -0.4081 0.0075 0.5739 -0.0146 ( 61.81%) -0.7862* H 4 s(100.00%) -1.0000 -0.0007 63. (0.01193) BD*( 1) C 2 - C 10 ( 49.91%) 0.7065* C 2 s( 35.41%)p 1.82( 64.59%) 0.0000 -0.5950 -0.0104 -0.4634 -0.0075 -0.4289 -0.0404 -0.4954 -0.0057 ( 50.09%) -0.7077* C 10 s( 36.23%)p 1.76( 63.77%) -0.0003 -0.6014 -0.0240 0.5454 0.0465 0.3946 0.0110 0.4261 0.0266 64. (0.30125) BD*( 1) C 5 - C 6 ( 51.87%) 0.7202* C 5 s( 6.57%)p14.23( 93.43%) -0.0008 -0.2560 0.0106 -0.8223 0.0335 -0.2656 0.0223 0.4305 -0.0242 ( 48.13%) -0.6937* C 6 s( 6.28%)p14.94( 93.72%) -0.0015 -0.2503 0.0108 0.8728 -0.0429 0.1902 0.0009 -0.3703 0.0190 65. (0.00506) BD*( 1) C 5 - H 7 ( 38.21%) 0.6181* C 5 s( 29.09%)p 2.44( 70.91%) 0.0000 0.5393 -0.0061 0.0526 0.0048 -0.8351 -0.0006 -0.0932 0.0161 ( 61.79%) -0.7861* H 7 s(100.00%) 1.0000 0.0003 66. (0.01458) BD*( 1) C 5 - H 16 ( 38.13%) 0.6175* C 5 s( 28.04%)p 2.57( 71.96%) 0.0001 -0.5294 0.0094 -0.1619 0.0017 -0.2643 0.0251 -0.7892 -0.0095 ( 61.87%) -0.7866* H 16 s(100.00%) -1.0000 -0.0015 67. (0.00827) BD*( 1) C 6 - H 8 ( 38.28%) 0.6187* C 6 s( 28.01%)p 2.57( 71.99%) 0.0002 -0.5292 0.0091 -0.4818 -0.0057 0.4068 0.0108 -0.5673 0.0136 ( 61.72%) -0.7856* H 8 s(100.00%) -1.0000 -0.0006 68. (0.00833) BD*( 1) C 6 - H 9 ( 37.82%) 0.6150* C 6 s( 28.84%)p 2.47( 71.16%) 0.0002 -0.5369 0.0088 0.0685 -0.0127 0.4076 0.0106 0.7352 -0.0047 ( 62.18%) -0.7886* H 9 s(100.00%) -1.0000 -0.0007 69. (0.00609) BD*( 1) C 6 - C 11 ( 50.00%) 0.7071* C 6 s( 36.85%)p 1.71( 63.15%) 0.0002 0.6065 0.0268 0.0022 0.0087 0.7928 0.0539 0.0022 -0.0028 ( 50.00%) -0.7071* C 11 s( 36.84%)p 1.71( 63.16%) 0.0002 0.6064 0.0268 -0.0056 0.0082 -0.7928 -0.0540 0.0024 -0.0027 70. (0.30065) BD*( 1) C 10 - C 11 ( 51.89%) 0.7203* C 10 s( 6.60%)p14.14( 93.40%) -0.0008 -0.2567 0.0106 -0.8191 0.0332 0.2750 -0.0227 0.4304 -0.0242 ( 48.11%) -0.6936* C 11 s( 6.31%)p14.84( 93.69%) -0.0015 -0.2510 0.0108 0.8704 -0.0428 -0.1994 -0.0005 -0.3706 0.0189 71. (0.00506) BD*( 1) C 10 - H 12 ( 38.21%) 0.6181* C 10 s( 29.09%)p 2.44( 70.91%) 0.0000 -0.5393 0.0061 -0.0620 -0.0047 -0.8345 -0.0005 0.0928 -0.0161 ( 61.79%) -0.7861* H 12 s(100.00%) -1.0000 -0.0003 72. (0.01460) BD*( 1) C 10 - H 15 ( 38.13%) 0.6175* C 10 s( 28.02%)p 2.57( 71.98%) 0.0001 -0.5292 0.0094 -0.1584 0.0014 0.2663 -0.0251 -0.7894 -0.0095 ( 61.87%) -0.7866* H 15 s(100.00%) -1.0000 -0.0015 73. (0.00834) BD*( 1) C 11 - H 13 ( 37.82%) 0.6150* C 11 s( 28.82%)p 2.47( 71.18%) 0.0002 -0.5368 0.0088 0.0642 -0.0128 -0.4079 -0.0105 0.7355 -0.0047 ( 62.18%) -0.7886* H 13 s(100.00%) -1.0000 -0.0007 74. (0.00829) BD*( 1) C 11 - H 14 ( 38.27%) 0.6186* C 11 s( 28.00%)p 2.57( 72.00%) 0.0002 -0.5290 0.0091 -0.4867 -0.0058 -0.4020 -0.0107 -0.5668 0.0136 ( 61.73%) -0.7857* H 14 s(100.00%) -1.0000 -0.0006 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 89.7 87.6 96.5 7.2 87.7 262.9 7.2 2. BD ( 2) C 1 - C 2 90.0 89.7 130.6 7.7 84.0 130.6 351.7 84.0 3. BD ( 1) C 1 - H 3 134.4 221.4 132.8 220.9 1.6 -- -- -- 4. BD ( 1) C 1 - C 5 54.7 320.3 53.0 314.4 5.0 122.3 144.9 4.9 5. BD ( 1) C 2 - H 4 134.3 138.0 132.8 138.5 1.6 -- -- -- 6. BD ( 1) C 2 - C 10 54.7 39.0 53.0 44.9 5.1 122.2 214.4 4.9 7. BD ( 1) C 5 - C 6 111.1 21.1 116.2 17.1 6.3 67.6 193.0 7.7 8. BD ( 1) C 5 - H 7 97.4 275.5 95.3 273.9 2.7 -- -- -- 9. BD ( 1) C 5 - H 16 25.3 50.9 19.8 56.2 5.9 -- -- -- 10. BD ( 1) C 6 - H 8 44.7 314.4 49.2 319.4 5.8 -- -- -- 11. BD ( 1) C 6 - H 9 148.7 254.0 150.0 262.4 4.5 -- -- -- 13. BD ( 1) C 10 - C 11 111.2 338.3 116.2 342.2 6.2 67.6 166.4 7.7 14. BD ( 1) C 10 - H 12 97.4 83.8 95.2 85.4 2.7 -- -- -- 15. BD ( 1) C 10 - H 15 25.3 308.4 19.8 303.0 5.8 -- -- -- 16. BD ( 1) C 11 - H 13 148.7 105.5 150.0 97.0 4.5 -- -- -- 17. BD ( 1) C 11 - H 14 44.8 45.0 49.3 40.0 5.8 -- -- -- 59. BD*( 2) C 1 - C 2 90.0 89.7 130.6 7.7 84.0 130.6 351.7 84.0 64. BD*( 1) C 5 - C 6 111.1 21.1 116.2 17.1 6.3 67.6 193.0 7.7 70. BD*( 1) C 10 - C 11 111.2 338.3 116.2 342.2 6.2 67.6 166.4 7.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 34. RY*( 1) C 5 1.86 2.29 0.059 1. BD ( 1) C 1 - C 2 / 35. RY*( 2) C 5 0.81 1.88 0.035 1. BD ( 1) C 1 - C 2 / 45. RY*( 1) C 10 1.86 2.29 0.058 1. BD ( 1) C 1 - C 2 / 46. RY*( 2) C 10 0.81 1.88 0.035 1. BD ( 1) C 1 - C 2 / 60. BD*( 1) C 1 - H 3 1.48 1.61 0.044 1. BD ( 1) C 1 - C 2 / 61. BD*( 1) C 1 - C 5 4.32 1.75 0.078 1. BD ( 1) C 1 - C 2 / 62. BD*( 1) C 2 - H 4 1.48 1.61 0.044 1. BD ( 1) C 1 - C 2 / 63. BD*( 1) C 2 - C 10 4.31 1.75 0.078 1. BD ( 1) C 1 - C 2 / 65. BD*( 1) C 5 - H 7 2.15 1.60 0.052 1. BD ( 1) C 1 - C 2 / 71. BD*( 1) C 10 - H 12 2.15 1.60 0.052 2. BD ( 2) C 1 - C 2 / 36. RY*( 3) C 5 0.69 1.87 0.034 2. BD ( 2) C 1 - C 2 / 47. RY*( 3) C 10 0.68 1.87 0.034 2. BD ( 2) C 1 - C 2 / 64. BD*( 1) C 5 - C 6 30.12 0.49 0.109 2. BD ( 2) C 1 - C 2 / 66. BD*( 1) C 5 - H 16 2.14 0.98 0.044 2. BD ( 2) C 1 - C 2 / 70. BD*( 1) C 10 - C 11 30.05 0.49 0.109 2. BD ( 2) C 1 - C 2 / 72. BD*( 1) C 10 - H 15 2.15 0.98 0.044 3. BD ( 1) C 1 - H 3 / 28. RY*( 1) C 2 1.65 2.14 0.053 3. BD ( 1) C 1 - H 3 / 34. RY*( 1) C 5 1.66 2.06 0.052 3. BD ( 1) C 1 - H 3 / 58. BD*( 1) C 1 - C 2 1.60 1.53 0.044 3. BD ( 1) C 1 - H 3 / 61. BD*( 1) C 1 - C 5 1.71 1.52 0.046 3. BD ( 1) C 1 - H 3 / 63. BD*( 1) C 2 - C 10 3.98 1.52 0.070 3. BD ( 1) C 1 - H 3 / 66. BD*( 1) C 5 - H 16 3.70 1.35 0.063 4. BD ( 1) C 1 - C 5 / 28. RY*( 1) C 2 2.85 2.40 0.074 4. BD ( 1) C 1 - C 5 / 29. RY*( 2) C 2 1.23 2.00 0.044 4. BD ( 1) C 1 - C 5 / 39. RY*( 2) C 6 0.78 2.45 0.039 4. BD ( 1) C 1 - C 5 / 58. BD*( 1) C 1 - C 2 4.93 1.78 0.084 4. BD ( 1) C 1 - C 5 / 60. BD*( 1) C 1 - H 3 1.86 1.64 0.049 4. BD ( 1) C 1 - C 5 / 62. BD*( 1) C 2 - H 4 2.19 1.64 0.054 4. BD ( 1) C 1 - C 5 / 65. BD*( 1) C 5 - H 7 1.59 1.63 0.046 4. BD ( 1) C 1 - C 5 / 66. BD*( 1) C 5 - H 16 1.60 1.61 0.045 5. BD ( 1) C 2 - H 4 / 24. RY*( 1) C 1 1.65 2.14 0.053 5. BD ( 1) C 2 - H 4 / 45. RY*( 1) C 10 1.66 2.06 0.052 5. BD ( 1) C 2 - H 4 / 58. BD*( 1) C 1 - C 2 1.60 1.53 0.044 5. BD ( 1) C 2 - H 4 / 61. BD*( 1) C 1 - C 5 3.98 1.52 0.070 5. BD ( 1) C 2 - H 4 / 63. BD*( 1) C 2 - C 10 1.71 1.52 0.046 5. BD ( 1) C 2 - H 4 / 72. BD*( 1) C 10 - H 15 3.69 1.35 0.063 6. BD ( 1) C 2 - C 10 / 24. RY*( 1) C 1 2.85 2.40 0.074 6. BD ( 1) C 2 - C 10 / 25. RY*( 2) C 1 1.22 2.00 0.044 6. BD ( 1) C 2 - C 10 / 50. RY*( 2) C 11 0.77 2.44 0.039 6. BD ( 1) C 2 - C 10 / 58. BD*( 1) C 1 - C 2 4.92 1.78 0.084 6. BD ( 1) C 2 - C 10 / 60. BD*( 1) C 1 - H 3 2.19 1.64 0.054 6. BD ( 1) C 2 - C 10 / 62. BD*( 1) C 2 - H 4 1.86 1.64 0.049 6. BD ( 1) C 2 - C 10 / 71. BD*( 1) C 10 - H 12 1.59 1.63 0.046 6. BD ( 1) C 2 - C 10 / 72. BD*( 1) C 10 - H 15 1.60 1.61 0.045 7. BD ( 1) C 5 - C 6 / 26. RY*( 3) C 1 0.99 1.59 0.039 7. BD ( 1) C 5 - C 6 / 59. BD*( 2) C 1 - C 2 42.50 0.52 0.133 7. BD ( 1) C 5 - C 6 / 60. BD*( 1) C 1 - H 3 1.02 1.05 0.032 7. BD ( 1) C 5 - C 6 / 70. BD*( 1) C 10 - C 11 30.33 0.52 0.113 7. BD ( 1) C 5 - C 6 / 73. BD*( 1) C 11 - H 13 1.10 1.03 0.033 7. BD ( 1) C 5 - C 6 / 74. BD*( 1) C 11 - H 14 0.90 1.02 0.030 8. BD ( 1) C 5 - H 7 / 24. RY*( 1) C 1 1.69 2.15 0.054 8. BD ( 1) C 5 - H 7 / 58. BD*( 1) C 1 - C 2 4.51 1.54 0.075 8. BD ( 1) C 5 - H 7 / 61. BD*( 1) C 1 - C 5 2.05 1.54 0.050 9. BD ( 1) C 5 - H 16 / 25. RY*( 2) C 1 2.67 1.76 0.061 9. BD ( 1) C 5 - H 16 / 39. RY*( 2) C 6 0.65 2.20 0.034 9. BD ( 1) C 5 - H 16 / 59. BD*( 2) C 1 - C 2 1.57 0.86 0.036 9. BD ( 1) C 5 - H 16 / 60. BD*( 1) C 1 - H 3 3.52 1.39 0.063 9. BD ( 1) C 5 - H 16 / 61. BD*( 1) C 1 - C 5 1.73 1.53 0.046 10. BD ( 1) C 6 - H 8 / 49. RY*( 1) C 11 2.27 2.00 0.060 10. BD ( 1) C 6 - H 8 / 69. BD*( 1) C 6 - C 11 1.61 1.50 0.044 10. BD ( 1) C 6 - H 8 / 70. BD*( 1) C 10 - C 11 1.56 0.86 0.035 10. BD ( 1) C 6 - H 8 / 73. BD*( 1) C 11 - H 13 3.25 1.37 0.060 11. BD ( 1) C 6 - H 9 / 36. RY*( 3) C 5 0.59 2.24 0.033 11. BD ( 1) C 6 - H 9 / 49. RY*( 1) C 11 1.80 2.00 0.054 11. BD ( 1) C 6 - H 9 / 51. RY*( 3) C 11 0.50 1.71 0.026 11. BD ( 1) C 6 - H 9 / 69. BD*( 1) C 6 - C 11 1.78 1.50 0.046 11. BD ( 1) C 6 - H 9 / 70. BD*( 1) C 10 - C 11 1.40 0.86 0.034 11. BD ( 1) C 6 - H 9 / 74. BD*( 1) C 11 - H 14 3.40 1.36 0.061 12. BD ( 1) C 6 - C 11 / 67. BD*( 1) C 6 - H 8 1.59 1.64 0.046 12. BD ( 1) C 6 - C 11 / 68. BD*( 1) C 6 - H 9 1.58 1.64 0.046 12. BD ( 1) C 6 - C 11 / 73. BD*( 1) C 11 - H 13 1.58 1.64 0.046 12. BD ( 1) C 6 - C 11 / 74. BD*( 1) C 11 - H 14 1.59 1.64 0.046 13. BD ( 1) C 10 - C 11 / 30. RY*( 3) C 2 0.99 1.59 0.039 13. BD ( 1) C 10 - C 11 / 59. BD*( 2) C 1 - C 2 42.31 0.52 0.133 13. BD ( 1) C 10 - C 11 / 62. BD*( 1) C 2 - H 4 1.02 1.05 0.032 13. BD ( 1) C 10 - C 11 / 64. BD*( 1) C 5 - C 6 30.37 0.52 0.113 13. BD ( 1) C 10 - C 11 / 67. BD*( 1) C 6 - H 8 0.90 1.02 0.030 13. BD ( 1) C 10 - C 11 / 68. BD*( 1) C 6 - H 9 1.10 1.03 0.033 14. BD ( 1) C 10 - H 12 / 28. RY*( 1) C 2 1.69 2.15 0.054 14. BD ( 1) C 10 - H 12 / 58. BD*( 1) C 1 - C 2 4.50 1.54 0.075 14. BD ( 1) C 10 - H 12 / 63. BD*( 1) C 2 - C 10 2.05 1.54 0.050 15. BD ( 1) C 10 - H 15 / 29. RY*( 2) C 2 2.66 1.76 0.061 15. BD ( 1) C 10 - H 15 / 50. RY*( 2) C 11 0.64 2.20 0.034 15. BD ( 1) C 10 - H 15 / 59. BD*( 2) C 1 - C 2 1.57 0.86 0.036 15. BD ( 1) C 10 - H 15 / 62. BD*( 1) C 2 - H 4 3.52 1.39 0.063 15. BD ( 1) C 10 - H 15 / 63. BD*( 1) C 2 - C 10 1.72 1.53 0.046 16. BD ( 1) C 11 - H 13 / 38. RY*( 1) C 6 1.80 2.00 0.054 16. BD ( 1) C 11 - H 13 / 40. RY*( 3) C 6 0.52 1.70 0.027 16. BD ( 1) C 11 - H 13 / 47. RY*( 3) C 10 0.59 2.24 0.033 16. BD ( 1) C 11 - H 13 / 64. BD*( 1) C 5 - C 6 1.40 0.86 0.034 16. BD ( 1) C 11 - H 13 / 67. BD*( 1) C 6 - H 8 3.40 1.36 0.061 16. BD ( 1) C 11 - H 13 / 69. BD*( 1) C 6 - C 11 1.78 1.50 0.046 17. BD ( 1) C 11 - H 14 / 38. RY*( 1) C 6 2.27 2.00 0.060 17. BD ( 1) C 11 - H 14 / 64. BD*( 1) C 5 - C 6 1.57 0.86 0.035 17. BD ( 1) C 11 - H 14 / 68. BD*( 1) C 6 - H 9 3.25 1.37 0.060 17. BD ( 1) C 11 - H 14 / 69. BD*( 1) C 6 - C 11 1.61 1.50 0.044 18. CR ( 1) C 1 / 29. RY*( 2) C 2 2.64 12.05 0.159 18. CR ( 1) C 1 / 30. RY*( 3) C 2 0.83 12.23 0.090 18. CR ( 1) C 1 / 32. RY*( 1) H 3 1.39 11.91 0.115 18. CR ( 1) C 1 / 35. RY*( 2) C 5 3.92 11.95 0.193 18. CR ( 1) C 1 / 36. RY*( 3) C 5 0.65 12.54 0.081 18. CR ( 1) C 1 / 61. BD*( 1) C 1 - C 5 0.72 11.82 0.082 19. CR ( 1) C 2 / 25. RY*( 2) C 1 2.64 12.05 0.159 19. CR ( 1) C 2 / 26. RY*( 3) C 1 0.83 12.23 0.090 19. CR ( 1) C 2 / 33. RY*( 1) H 4 1.39 11.91 0.115 19. CR ( 1) C 2 / 46. RY*( 2) C 10 3.91 11.95 0.193 19. CR ( 1) C 2 / 47. RY*( 3) C 10 0.65 12.54 0.081 19. CR ( 1) C 2 / 63. BD*( 1) C 2 - C 10 0.71 11.82 0.082 20. CR ( 1) C 5 / 24. RY*( 1) C 1 1.16 12.48 0.107 20. CR ( 1) C 5 / 25. RY*( 2) C 1 2.42 12.09 0.153 20. CR ( 1) C 5 / 27. RY*( 4) C 1 0.56 12.71 0.076 20. CR ( 1) C 5 / 42. RY*( 1) H 7 1.39 11.98 0.115 20. CR ( 1) C 5 / 57. RY*( 1) H 16 1.37 12.07 0.115 20. CR ( 1) C 5 / 61. BD*( 1) C 1 - C 5 1.29 11.86 0.111 20. CR ( 1) C 5 / 64. BD*( 1) C 5 - C 6 0.74 11.20 0.088 21. CR ( 1) C 6 / 43. RY*( 1) H 8 1.36 12.00 0.114 21. CR ( 1) C 6 / 44. RY*( 1) H 9 1.40 12.00 0.116 21. CR ( 1) C 6 / 50. RY*( 2) C 11 1.13 12.52 0.106 21. CR ( 1) C 6 / 51. RY*( 3) C 11 3.73 12.04 0.189 21. CR ( 1) C 6 / 64. BD*( 1) C 5 - C 6 0.66 11.19 0.083 21. CR ( 1) C 6 / 69. BD*( 1) C 6 - C 11 1.20 11.83 0.107 22. CR ( 1) C 10 / 28. RY*( 1) C 2 1.15 12.48 0.107 22. CR ( 1) C 10 / 29. RY*( 2) C 2 2.42 12.09 0.153 22. CR ( 1) C 10 / 31. RY*( 4) C 2 0.56 12.71 0.076 22. CR ( 1) C 10 / 53. RY*( 1) H 12 1.39 11.98 0.115 22. CR ( 1) C 10 / 56. RY*( 1) H 15 1.37 12.07 0.115 22. CR ( 1) C 10 / 63. BD*( 1) C 2 - C 10 1.29 11.86 0.111 22. CR ( 1) C 10 / 70. BD*( 1) C 10 - C 11 0.74 11.20 0.088 23. CR ( 1) C 11 / 39. RY*( 2) C 6 1.05 12.52 0.102 23. CR ( 1) C 11 / 40. RY*( 3) C 6 3.81 12.03 0.191 23. CR ( 1) C 11 / 54. RY*( 1) H 13 1.40 12.00 0.116 23. CR ( 1) C 11 / 55. RY*( 1) H 14 1.36 12.00 0.114 23. CR ( 1) C 11 / 69. BD*( 1) C 6 - C 11 1.20 11.83 0.107 23. CR ( 1) C 11 / 70. BD*( 1) C 10 - C 11 0.66 11.19 0.083 59. BD*( 2) C 1 - C 2 / 26. RY*( 3) C 1 2.19 1.08 0.101 59. BD*( 2) C 1 - C 2 / 30. RY*( 3) C 2 2.20 1.08 0.101 59. BD*( 2) C 1 - C 2 / 58. BD*( 1) C 1 - C 2 1.03 0.67 0.053 59. BD*( 2) C 1 - C 2 / 66. BD*( 1) C 5 - H 16 1.22 0.50 0.050 59. BD*( 2) C 1 - C 2 / 72. BD*( 1) C 10 - H 15 1.22 0.50 0.050 64. BD*( 1) C 5 - C 6 / 36. RY*( 3) C 5 0.79 1.38 0.076 64. BD*( 1) C 5 - C 6 / 39. RY*( 2) C 6 0.88 1.33 0.078 70. BD*( 1) C 10 - C 11 / 47. RY*( 3) C 10 0.79 1.38 0.076 70. BD*( 1) C 10 - C 11 / 50. RY*( 2) C 11 0.87 1.33 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10) 1. BD ( 1) C 1 - C 2 1.98088 -0.90307 61(g),63(g),65(v),71(v) 34(v),45(v),62(g),60(g) 46(v),35(v) 2. BD ( 2) C 1 - C 2 1.72131 -0.30606 64(v),70(v),72(v),66(v) 36(v),47(v) 3. BD ( 1) C 1 - H 3 1.98207 -0.67621 63(v),66(v),61(g),34(v) 28(v),58(g) 4. BD ( 1) C 1 - C 5 1.98560 -0.93553 58(g),28(v),62(v),60(g) 66(g),65(g),29(v),39(v) 5. BD ( 1) C 2 - H 4 1.98209 -0.67622 61(v),72(v),63(g),45(v) 24(v),58(g) 6. BD ( 1) C 2 - C 10 1.98561 -0.93532 58(g),24(v),60(v),62(g) 72(g),71(g),25(v),50(v) 7. BD ( 1) C 5 - C 6 1.67049 -0.33860 59(v),70(v),73(v),60(v) 26(v),74(v) 8. BD ( 1) C 5 - H 7 1.98992 -0.69348 58(v),61(g),24(v) 9. BD ( 1) C 5 - H 16 1.97807 -0.68674 60(v),25(v),59(v),61(g) 39(v) 10. BD ( 1) C 6 - H 8 1.97930 -0.67866 73(v),49(v),70(v),69(g) 11. BD ( 1) C 6 - H 9 1.98486 -0.67826 74(v),49(v),69(g),70(v) 36(v),51(v) 12. BD ( 1) C 6 - C 11 1.99409 -0.95026 74(g),67(g),73(g),68(g) 13. BD ( 1) C 10 - C 11 1.67090 -0.33947 59(v),64(v),68(v),62(v) 30(v),67(v) 14. BD ( 1) C 10 - H 12 1.98991 -0.69355 58(v),63(g),28(v) 15. BD ( 1) C 10 - H 15 1.97805 -0.68665 62(v),29(v),59(v),63(g) 50(v) 16. BD ( 1) C 11 - H 13 1.98484 -0.67820 67(v),38(v),69(g),64(v) 47(v),40(v) 17. BD ( 1) C 11 - H 14 1.97922 -0.67862 68(v),38(v),64(v),69(g) 18. CR ( 1) C 1 1.99853 -10.97919 35(v),29(v),32(v),30(v) 61(g),36(v) 19. CR ( 1) C 2 1.99853 -10.97917 46(v),25(v),33(v),26(v) 63(g),47(v) 20. CR ( 1) C 5 1.99870 -11.02151 25(v),42(v),57(v),61(g) 24(v),64(g),27(v) 21. CR ( 1) C 6 1.99857 -11.01050 51(v),44(v),43(v),69(g) 50(v),64(g) 22. CR ( 1) C 10 1.99870 -11.02157 29(v),53(v),56(v),63(g) 28(v),70(g),31(v) 23. CR ( 1) C 11 1.99857 -11.01051 40(v),54(v),55(v),69(g) 39(v),70(g) 24. RY*( 1) C 1 0.00529 1.46017 25. RY*( 2) C 1 0.00331 1.06926 26. RY*( 3) C 1 0.00096 1.25442 27. RY*( 4) C 1 0.00019 1.69158 28. RY*( 1) C 2 0.00530 1.46021 29. RY*( 2) C 2 0.00330 1.06913 30. RY*( 3) C 2 0.00096 1.25383 31. RY*( 4) C 2 0.00019 1.69245 32. RY*( 1) H 3 0.00067 0.92869 33. RY*( 1) H 4 0.00067 0.92866 34. RY*( 1) C 5 0.00411 1.38621 35. RY*( 2) C 5 0.00158 0.97493 36. RY*( 3) C 5 0.00118 1.56064 37. RY*( 4) C 5 0.00009 1.61340 38. RY*( 1) C 6 0.00366 1.32092 39. RY*( 2) C 6 0.00173 1.51312 40. RY*( 3) C 6 0.00170 1.02164 41. RY*( 4) C 6 0.00020 1.62808 42. RY*( 1) H 7 0.00064 0.95603 43. RY*( 1) H 8 0.00080 0.98744 44. RY*( 1) H 9 0.00085 0.98876 45. RY*( 1) C 10 0.00411 1.38587 46. RY*( 2) C 10 0.00158 0.97516 47. RY*( 3) C 10 0.00118 1.56236 48. RY*( 4) C 10 0.00008 1.61269 49. RY*( 1) C 11 0.00366 1.32104 50. RY*( 2) C 11 0.00172 1.50868 51. RY*( 3) C 11 0.00170 1.02816 52. RY*( 4) C 11 0.00020 1.62692 53. RY*( 1) H 12 0.00064 0.95606 54. RY*( 1) H 13 0.00085 0.98885 55. RY*( 1) H 14 0.00081 0.98753 56. RY*( 1) H 15 0.00089 1.04496 57. RY*( 1) H 16 0.00089 1.04483 58. BD*( 1) C 1 - C 2 0.01795 0.84928 59. BD*( 2) C 1 - C 2 0.36962 0.17698 64(v),70(v),30(g),26(g) 72(v),66(v),58(g) 60. BD*( 1) C 1 - H 3 0.01179 0.70804 61. BD*( 1) C 1 - C 5 0.01194 0.84239 62. BD*( 1) C 2 - H 4 0.01178 0.70815 63. BD*( 1) C 2 - C 10 0.01193 0.84197 64. BD*( 1) C 5 - C 6 0.30125 0.18244 70(v),59(v),39(g),36(g) 65. BD*( 1) C 5 - H 7 0.00506 0.69238 66. BD*( 1) C 5 - H 16 0.01458 0.67781 67. BD*( 1) C 6 - H 8 0.00827 0.68483 68. BD*( 1) C 6 - H 9 0.00833 0.69340 69. BD*( 1) C 6 - C 11 0.00609 0.82265 70. BD*( 1) C 10 - C 11 0.30065 0.18319 64(v),59(v),50(g),47(g) 71. BD*( 1) C 10 - H 12 0.00506 0.69258 72. BD*( 1) C 10 - H 15 0.01460 0.67755 73. BD*( 1) C 11 - H 13 0.00834 0.69322 74. BD*( 1) C 11 - H 14 0.00829 0.68475 ------------------------------- Total Lewis 44.82880 ( 97.4539%) Valence non-Lewis 1.11552 ( 2.4251%) Rydberg non-Lewis 0.05568 ( 0.1210%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-UNK|SP|RHF|3-21G|C6H10|PCUSER|25-Mar-2011|0||# hf/3-21g geom= connectivity pop=(nbo,full) gfprint||Title Card Required||0,1|C,0,0.75 409836,-1.32786883,0.|C,0,0.76182536,0.06983517,0.000427|H,0,0.1632403 6,-1.84818583,-0.770926|H,0,0.17629336,0.59714217,-0.769737|C,0,1.6217 0736,-2.04787683,0.798579|C,0,3.46580936,-1.33446383,0.034598|H,0,1.72 689636,-3.13255583,0.656678|H,0,4.00763436,-1.88727783,0.816374|H,0,3. 30778436,-1.88391183,-0.904662|C,0,1.63816536,0.77963617,0.798972|C,0, 3.47264636,0.04828717,0.034453|H,0,1.75611936,1.86291917,0.657408|H,0, 3.32040036,0.59873417,-0.905259|H,0,4.02081836,0.59568917,0.815633|H,0 ,1.93002736,0.41079917,1.79414|H,0,1.91861236,-1.68272083,1.79348||Ver sion=IA32W-G03RevE.01|State=1-A|HF=-231.5975709|RMSD=3.643e-005|Therma l=0.|Dipole=0.2351906,-0.000955,0.0409967|PG=C01 [X(C6H10)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 25 13:54:25 2011.