Entering Link 1 = C:\G03W\l1.exe PID= 3988. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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\Butadiene_MOs_DFT.chk ---------------------------------------------------------- # rb3lyp/6-31g(d) geom=connectivity pop=(nbo,full) gfprint ---------------------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; --------------------- Butadiene_OptFreq_DFT --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.52722 -0.49908 C 0. 0.73925 0.55984 H 0. 2.59514 -0.39774 H 0. 1.14785 -1.50299 H 0. 1.18921 1.53614 C 0. -0.73925 0.55984 C 0. -1.52722 -0.49908 H 0. -1.18921 1.53614 H 0. -2.59514 -0.39774 H 0. -1.14785 -1.50299 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.527222 -0.499075 2 6 0 0.000000 0.739251 0.559839 3 1 0 0.000000 2.595138 -0.397736 4 1 0 0.000000 1.147851 -1.502985 5 1 0 0.000000 1.189213 1.536141 6 6 0 0.000000 -0.739251 0.559839 7 6 0 0.000000 -1.527222 -0.499075 8 1 0 0.000000 -1.189213 1.536141 9 1 0 0.000000 -2.595138 -0.397736 10 1 0 0.000000 -1.147851 -1.502985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319923 0.000000 3 H 1.072714 2.088365 0.000000 4 H 1.073200 2.102902 1.821048 0.000000 5 H 2.063094 1.075003 2.390922 3.039408 0.000000 6 C 2.501639 1.478502 3.469164 2.795782 2.161513 7 C 3.054444 2.501639 4.123606 2.857246 3.394278 8 H 3.394278 2.161513 4.249847 3.833818 2.378426 9 H 4.123606 3.469164 5.190276 3.902761 4.249847 10 H 2.857246 2.795782 3.902761 2.295702 3.833818 6 7 8 9 10 6 C 0.000000 7 C 1.319923 0.000000 8 H 1.075003 2.063094 0.000000 9 H 2.088365 1.072714 2.390922 0.000000 10 H 2.102902 1.073200 3.039408 1.821048 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.527222 -0.499075 2 6 0 0.000000 0.739251 0.559839 3 1 0 0.000000 2.595138 -0.397736 4 1 0 0.000000 1.147851 -1.502985 5 1 0 0.000000 1.189213 1.536141 6 6 0 0.000000 -0.739251 0.559839 7 6 0 0.000000 -1.527222 -0.499075 8 1 0 0.000000 -1.189213 1.536141 9 1 0 0.000000 -2.595138 -0.397736 10 1 0 0.000000 -1.147851 -1.502985 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601401 5.7315580 4.5409551 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 2.886031533569 -0.943115635945 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 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000000000000 2.886031533569 -0.943115635945 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 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 2.886031533569 -0.943115635945 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 2.886031533569 -0.943115635945 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.000000000000 1.396982028714 1.057941955711 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 Atom C2 Shell 6 SP 3 bf 17 - 20 0.000000000000 1.396982028714 1.057941955711 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 Atom C2 Shell 7 SP 1 bf 21 - 24 0.000000000000 1.396982028714 1.057941955711 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.000000000000 1.396982028714 1.057941955711 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.000000000000 4.904100458780 -0.751612679259 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.000000000000 4.904100458780 -0.751612679259 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.000000000000 2.169124202623 -2.840230750228 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.000000000000 2.169124202623 -2.840230750228 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 0.000000000000 2.247287054974 2.902885510889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 0.000000000000 2.247287054974 2.902885510889 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 0.000000000000 -1.396982028714 1.057941955711 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 Atom C6 Shell 16 SP 3 bf 38 - 41 0.000000000000 -1.396982028714 1.057941955711 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 Atom C6 Shell 17 SP 1 bf 42 - 45 0.000000000000 -1.396982028714 1.057941955711 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 0.000000000000 -1.396982028714 1.057941955711 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 0.000000000000 -2.886031533569 -0.943115635945 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 Atom C7 Shell 20 SP 3 bf 53 - 56 0.000000000000 -2.886031533569 -0.943115635945 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 Atom C7 Shell 21 SP 1 bf 57 - 60 0.000000000000 -2.886031533569 -0.943115635945 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 0.000000000000 -2.886031533569 -0.943115635945 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.000000000000 -2.247287054974 2.902885510889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.000000000000 -2.247287054974 2.902885510889 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 0.000000000000 -4.904100458780 -0.751612679259 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 0.000000000000 -4.904100458780 -0.751612679259 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 0.000000000000 -2.169124202623 -2.840230750228 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 0.000000000000 -2.169124202623 -2.840230750228 0.1612777588D+00 0.1000000000D+01 There are 28 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4963062276 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 28 8 8 28 NBsUse= 72 1.00D-06 NBFU= 28 8 8 28 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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= 5279200. SCF Done: E(RB+HF-LYP) = -155.984226978 A.U. after 6 cycles Convg = 0.8191D-05 -V/T = 2.0088 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18718 -10.18688 -10.17670 -10.17669 -0.80218 Alpha occ. eigenvalues -- -0.72990 -0.61873 -0.52949 -0.49163 -0.43958 Alpha occ. eigenvalues -- -0.41907 -0.36270 -0.34533 -0.31900 -0.23016 Alpha virt. eigenvalues -- -0.02516 0.10010 0.10583 0.11891 0.15665 Alpha virt. eigenvalues -- 0.19827 0.20590 0.21392 0.31361 0.34189 Alpha virt. eigenvalues -- 0.43756 0.46341 0.52561 0.53738 0.58734 Alpha virt. eigenvalues -- 0.59514 0.62656 0.64368 0.68881 0.69488 Alpha virt. eigenvalues -- 0.69992 0.84067 0.86865 0.89123 0.90500 Alpha virt. eigenvalues -- 0.94748 0.96122 1.00021 1.05936 1.08531 Alpha virt. eigenvalues -- 1.19108 1.24789 1.34534 1.45555 1.49104 Alpha virt. eigenvalues -- 1.52409 1.65271 1.75755 1.77579 1.89786 Alpha virt. eigenvalues -- 1.98346 2.02267 2.12142 2.17013 2.24280 Alpha virt. eigenvalues -- 2.27681 2.30040 2.55983 2.56351 2.57989 Alpha virt. eigenvalues -- 2.64859 2.88306 3.10463 4.07883 4.16000 Alpha virt. eigenvalues -- 4.20228 4.48693 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (B2)--O (B2)--O (A1)--O (A1)--O EIGENVALUES -- -10.18718 -10.18688 -10.17670 -10.17669 -0.80218 1 1 C 1S 0.03221 0.03339 0.70114 0.70118 -0.09510 2 2S 0.00113 0.00129 0.03506 0.03501 0.18056 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00021 0.00012 -0.00007 0.00000 -0.05201 5 2PZ -0.00021 -0.00020 0.00001 0.00005 0.05538 6 3S 0.00286 0.00441 -0.01015 -0.00937 0.13215 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00113 -0.00180 0.00076 0.00031 -0.00833 9 3PZ 0.00090 0.00087 -0.00058 -0.00068 0.00617 10 4XX -0.00045 -0.00038 -0.00694 -0.00701 -0.01035 11 4YY -0.00043 -0.00047 -0.00663 -0.00669 0.00243 12 4ZZ -0.00045 -0.00063 -0.00658 -0.00659 0.00340 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00003 -0.00012 -0.00012 -0.00423 16 2 C 1S 0.70112 0.70130 -0.03377 -0.03259 -0.13366 17 2S 0.03477 0.03524 -0.00202 -0.00207 0.25806 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00013 -0.00027 -0.00019 -0.00016 -0.02036 20 2PZ 0.00000 -0.00012 0.00024 0.00029 -0.04433 21 3S -0.00743 -0.01477 0.00420 0.00351 0.16792 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00079 0.00223 0.00096 0.00085 -0.00711 24 3PZ 0.00058 0.00240 -0.00149 -0.00115 0.00370 25 4XX -0.00695 -0.00667 0.00025 0.00020 -0.01417 26 4YY -0.00695 -0.00610 0.00004 0.00018 0.00579 27 4ZZ -0.00665 -0.00635 0.00012 0.00013 0.00135 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00009 -0.00024 0.00002 0.00004 -0.00141 31 3 H 1S -0.00003 -0.00003 -0.00024 -0.00023 0.04277 32 2S 0.00027 0.00021 0.00148 0.00165 0.00773 33 4 H 1S -0.00011 -0.00013 -0.00022 -0.00026 0.04783 34 2S -0.00010 -0.00040 0.00187 0.00142 0.01005 35 5 H 1S -0.00029 -0.00025 -0.00002 -0.00002 0.06552 36 2S 0.00140 0.00088 -0.00013 0.00004 0.00939 37 6 C 1S 0.70112 -0.70130 0.03377 -0.03259 -0.13366 38 2S 0.03477 -0.03524 0.00202 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0.00817 56 57 58 59 60 56 2PZ 0.42371 57 3S 0.00000 0.25001 58 3PX 0.00000 0.00000 0.17549 59 3PY 0.00000 0.00000 0.00000 0.06306 60 3PZ 0.08805 0.00000 0.00000 0.00000 0.05994 61 4XX 0.00000 -0.00834 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00226 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00114 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00090 -0.00473 0.00000 -0.00035 -0.00424 68 2S -0.01172 -0.01767 0.00000 -0.00098 -0.01606 69 9 H 1S 0.00099 0.03336 0.00000 0.05281 -0.00007 70 2S 0.00084 0.01503 0.00000 0.04795 0.00027 71 10 H 1S 0.08822 0.03787 0.00000 0.00521 0.04542 72 2S 0.05143 0.01672 0.00000 0.00568 0.04024 61 62 63 64 65 61 4XX 0.00102 62 4YY -0.00002 0.00170 63 4ZZ 0.00001 -0.00034 0.00162 64 4XY 0.00000 0.00000 0.00000 0.00019 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00035 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 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-0.02442 26 4YY 0.00295 27 4ZZ 0.01070 28 4XY 0.00544 29 4XZ 0.00291 30 4YZ 0.01207 31 3 H 1S 0.53419 32 2S 0.32233 33 4 H 1S 0.53520 34 2S 0.32434 35 5 H 1S 0.54008 36 2S 0.33404 37 6 C 1S 1.99182 38 2S 0.71339 39 2PX 0.56236 40 2PY 0.73812 41 2PZ 0.77218 42 3S 0.48853 43 3PX 0.41696 44 3PY 0.19498 45 3PZ 0.18714 46 4XX -0.02442 47 4YY 0.00295 48 4ZZ 0.01070 49 4XY 0.00544 50 4XZ 0.00291 51 4YZ 0.01207 52 7 C 1S 1.99170 53 2S 0.70383 54 2PX 0.56132 55 2PY 0.75439 56 2PZ 0.76421 57 3S 0.57610 58 3PX 0.44628 59 3PY 0.27973 60 3PZ 0.24527 61 4XX -0.02594 62 4YY 0.01390 63 4ZZ 0.01107 64 4XY 0.00170 65 4XZ 0.00304 66 4YZ 0.00809 67 8 H 1S 0.54008 68 2S 0.33404 69 9 H 1S 0.53419 70 2S 0.32233 71 10 H 1S 0.53520 72 2S 0.32434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.047699 0.664608 0.365773 0.365404 -0.060561 -0.037697 2 C 0.664608 4.740330 -0.020099 -0.030527 0.366069 0.446795 3 H 0.365773 -0.020099 0.560320 -0.044957 -0.009159 0.004840 4 H 0.365404 -0.030527 -0.044957 0.567799 0.006630 -0.014326 5 H -0.060561 0.366069 -0.009159 0.006630 0.616200 -0.044873 6 C -0.037697 0.446795 0.004840 -0.014326 -0.044873 4.740330 7 C -0.023466 -0.037697 0.000101 0.005837 0.007015 0.664608 8 H 0.007015 -0.044873 -0.000185 0.000031 -0.007048 0.366069 9 H 0.000101 0.004840 0.000002 -0.000124 -0.000185 -0.020099 10 H 0.005837 -0.014326 -0.000124 0.003769 0.000031 -0.030527 7 8 9 10 1 C -0.023466 0.007015 0.000101 0.005837 2 C -0.037697 -0.044873 0.004840 -0.014326 3 H 0.000101 -0.000185 0.000002 -0.000124 4 H 0.005837 0.000031 -0.000124 0.003769 5 H 0.007015 -0.007048 -0.000185 0.000031 6 C 0.664608 0.366069 -0.020099 -0.030527 7 C 5.047699 -0.060561 0.365773 0.365404 8 H -0.060561 0.616200 -0.009159 0.006630 9 H 0.365773 -0.009159 0.560320 -0.044957 10 H 0.365404 0.006630 -0.044957 0.567799 Mulliken atomic charges: 1 1 C -0.334713 2 C -0.075119 3 H 0.143488 4 H 0.140463 5 H 0.125881 6 C -0.075119 7 C -0.334713 8 H 0.125881 9 H 0.143488 10 H 0.140463 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050762 2 C 0.050762 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.050762 7 C -0.050762 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 303.3989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0919 Tot= 0.0919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7057 YY= -22.7646 ZZ= -22.4269 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4067 YY= 1.5345 ZZ= 1.8722 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3501 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1997 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0928 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.5659 YYYY= -259.4312 ZZZZ= -93.8067 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.6411 XXZZ= -22.5301 YYZZ= -62.6894 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.054963062276D+02 E-N=-5.716211135095D+02 KE= 1.546181390570D+02 Symmetry A1 KE= 7.622499982838D+01 Symmetry A2 KE= 2.272954106591D+00 Symmetry B1 KE= 1.973739725258D+00 Symmetry B2 KE= 7.414644539677D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.18718 15.87515 2 (B2)--O -10.18688 15.88251 3 (B2)--O -10.17670 15.87832 4 (A1)--O -10.17669 15.87786 5 (A1)--O -0.80218 1.53641 6 (B2)--O -0.72990 1.60714 7 (A1)--O -0.61873 1.35912 8 (B2)--O -0.52949 1.29972 9 (A1)--O -0.49163 0.96276 10 (A1)--O -0.43958 1.28322 11 (B2)--O -0.41907 1.16302 12 (B2)--O -0.36270 1.24251 13 (A1)--O -0.34533 1.21797 14 (B1)--O -0.31900 0.98687 15 (A2)--O -0.23016 1.13648 16 (B1)--V -0.02516 1.20838 17 (A2)--V 0.10010 1.44711 18 (A1)--V 0.10583 0.88949 19 (A1)--V 0.11891 0.95593 20 (B2)--V 0.15665 0.97235 21 (B2)--V 0.19827 1.25547 22 (B2)--V 0.20590 1.24398 23 (A1)--V 0.21392 0.99115 24 (A1)--V 0.31361 1.22620 25 (B2)--V 0.34189 1.43546 26 (B2)--V 0.43756 1.40692 27 (A1)--V 0.46341 1.48434 28 (B1)--V 0.52561 1.97702 29 (A1)--V 0.53738 1.62141 30 (B2)--V 0.58734 2.08714 31 (A2)--V 0.59514 2.05372 32 (A1)--V 0.62656 1.52003 33 (B1)--V 0.64368 2.23402 34 (A1)--V 0.68881 2.33570 35 (A2)--V 0.69488 2.24011 36 (B2)--V 0.69992 2.32464 37 (A1)--V 0.84067 2.60687 38 (B2)--V 0.86865 2.71751 39 (B2)--V 0.89123 2.88100 40 (A1)--V 0.90500 2.71980 41 (A1)--V 0.94748 2.72872 42 (B2)--V 0.96122 2.64990 43 (B2)--V 1.00021 2.71499 44 (B2)--V 1.05936 2.05597 45 (A1)--V 1.08531 2.31155 46 (B2)--V 1.19108 2.29665 47 (A1)--V 1.24789 2.37603 48 (B1)--V 1.34534 2.50677 49 (B1)--V 1.45555 2.59430 50 (B2)--V 1.49104 2.54151 51 (A2)--V 1.52409 2.72545 52 (A2)--V 1.65271 2.77917 53 (B1)--V 1.75755 2.90378 54 (A1)--V 1.77579 3.08466 55 (A1)--V 1.89786 3.25645 56 (A1)--V 1.98346 3.35165 57 (B2)--V 2.02267 3.35389 58 (B2)--V 2.12142 3.56884 59 (A2)--V 2.17013 3.35536 60 (A1)--V 2.24280 3.56186 61 (B2)--V 2.27681 3.72497 62 (B1)--V 2.30040 3.53467 63 (B2)--V 2.55983 3.98764 64 (A2)--V 2.56351 3.83401 65 (A1)--V 2.57989 4.36671 66 (A1)--V 2.64859 4.51121 67 (B2)--V 2.88306 4.81514 68 (B2)--V 3.10463 5.01446 69 (A1)--V 4.07883 10.12252 70 (B2)--V 4.16000 10.12062 71 (A1)--V 4.20228 10.04533 72 (B2)--V 4.48693 10.08875 Total kinetic energy from orbitals= 1.546181390570D+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: Butadiene_OptFreq_DFT Storage needed: 15934 in NPA, 21067 in NBO ( 6291123 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99911 -10.03360 2 C 1 S Val( 2S) 1.04360 -0.19635 3 C 1 S Ryd( 3S) 0.00073 1.21842 4 C 1 S Ryd( 4S) 0.00002 3.83958 5 C 1 px Val( 2p) 0.99586 -0.10439 6 C 1 px Ryd( 3p) 0.00132 0.58323 7 C 1 py Val( 2p) 1.18492 -0.03402 8 C 1 py Ryd( 3p) 0.00303 0.82597 9 C 1 pz Val( 2p) 1.16071 -0.02916 10 C 1 pz Ryd( 3p) 0.00290 0.68857 11 C 1 dxy Ryd( 3d) 0.00023 1.77443 12 C 1 dxz Ryd( 3d) 0.00043 1.84916 13 C 1 dyz Ryd( 3d) 0.00062 2.30934 14 C 1 dx2y2 Ryd( 3d) 0.00069 2.15431 15 C 1 dz2 Ryd( 3d) 0.00080 2.32921 16 C 2 S Cor( 1S) 1.99909 -10.04084 17 C 2 S Val( 2S) 0.97238 -0.17034 18 C 2 S Ryd( 3S) 0.00126 1.08434 19 C 2 S Ryd( 4S) 0.00003 4.05578 20 C 2 px Val( 2p) 1.00040 -0.09569 21 C 2 px Ryd( 3p) 0.00085 0.62340 22 C 2 py Val( 2p) 1.07483 -0.02808 23 C 2 py Ryd( 3p) 0.00426 0.77497 24 C 2 pz Val( 2p) 1.18982 -0.04705 25 C 2 pz Ryd( 3p) 0.00603 1.00903 26 C 2 dxy Ryd( 3d) 0.00051 1.90355 27 C 2 dxz Ryd( 3d) 0.00040 1.84351 28 C 2 dyz Ryd( 3d) 0.00073 2.42387 29 C 2 dx2y2 Ryd( 3d) 0.00046 2.31143 30 C 2 dz2 Ryd( 3d) 0.00077 2.29893 31 H 3 S Val( 1S) 0.78293 0.09866 32 H 3 S Ryd( 2S) 0.00069 0.60168 33 H 4 S Val( 1S) 0.79377 0.09405 34 H 4 S Ryd( 2S) 0.00087 0.64488 35 H 5 S Val( 1S) 0.77381 0.10332 36 H 5 S Ryd( 2S) 0.00115 0.58506 37 C 6 S Cor( 1S) 1.99909 -10.04084 38 C 6 S Val( 2S) 0.97238 -0.17034 39 C 6 S Ryd( 3S) 0.00126 1.08434 40 C 6 S Ryd( 4S) 0.00003 4.05578 41 C 6 px Val( 2p) 1.00040 -0.09569 42 C 6 px Ryd( 3p) 0.00085 0.62340 43 C 6 py Val( 2p) 1.07483 -0.02808 44 C 6 py Ryd( 3p) 0.00426 0.77497 45 C 6 pz Val( 2p) 1.18982 -0.04705 46 C 6 pz Ryd( 3p) 0.00603 1.00903 47 C 6 dxy Ryd( 3d) 0.00051 1.90355 48 C 6 dxz Ryd( 3d) 0.00040 1.84351 49 C 6 dyz Ryd( 3d) 0.00073 2.42387 50 C 6 dx2y2 Ryd( 3d) 0.00046 2.31143 51 C 6 dz2 Ryd( 3d) 0.00077 2.29893 52 C 7 S Cor( 1S) 1.99911 -10.03360 53 C 7 S Val( 2S) 1.04360 -0.19635 54 C 7 S Ryd( 3S) 0.00073 1.21842 55 C 7 S Ryd( 4S) 0.00002 3.83958 56 C 7 px Val( 2p) 0.99586 -0.10439 57 C 7 px Ryd( 3p) 0.00132 0.58323 58 C 7 py Val( 2p) 1.18492 -0.03402 59 C 7 py Ryd( 3p) 0.00303 0.82597 60 C 7 pz Val( 2p) 1.16071 -0.02916 61 C 7 pz Ryd( 3p) 0.00290 0.68857 62 C 7 dxy Ryd( 3d) 0.00023 1.77443 63 C 7 dxz Ryd( 3d) 0.00043 1.84916 64 C 7 dyz Ryd( 3d) 0.00062 2.30934 65 C 7 dx2y2 Ryd( 3d) 0.00069 2.15431 66 C 7 dz2 Ryd( 3d) 0.00080 2.32921 67 H 8 S Val( 1S) 0.77381 0.10332 68 H 8 S Ryd( 2S) 0.00115 0.58506 69 H 9 S Val( 1S) 0.78293 0.09866 70 H 9 S Ryd( 2S) 0.00069 0.60168 71 H 10 S Val( 1S) 0.79377 0.09405 72 H 10 S Ryd( 2S) 0.00087 0.64488 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.39496 1.99911 4.38510 0.01076 6.39496 C 2 -0.25180 1.99909 4.23741 0.01530 6.25180 H 3 0.21637 0.00000 0.78293 0.00069 0.78363 H 4 0.20536 0.00000 0.79377 0.00087 0.79464 H 5 0.22503 0.00000 0.77381 0.00115 0.77497 C 6 -0.25180 1.99909 4.23741 0.01530 6.25180 C 7 -0.39496 1.99911 4.38510 0.01076 6.39496 H 8 0.22503 0.00000 0.77381 0.00115 0.77497 H 9 0.21637 0.00000 0.78293 0.00069 0.78363 H 10 0.20536 0.00000 0.79377 0.00087 0.79464 ======================================================================= * Total * 0.00000 7.99639 21.94606 0.05756 30.00000 Natural Population -------------------------------------------------------- Core 7.99639 ( 99.9549% of 8) Valence 21.94606 ( 99.7548% of 22) Natural Minimal Basis 29.94244 ( 99.8081% of 30) Natural Rydberg Basis 0.05756 ( 0.1919% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.34)3p( 0.01) C 2 [core]2S( 0.97)2p( 3.27)3p( 0.01) H 3 1S( 0.78) H 4 1S( 0.79) H 5 1S( 0.77) C 6 [core]2S( 0.97)2p( 3.27)3p( 0.01) C 7 [core]2S( 1.04)2p( 3.34)3p( 0.01) H 8 1S( 0.77) H 9 1S( 0.78) H 10 1S( 0.79) 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 29.74119 0.25881 4 11 0 0 0 0 0.11 2(2) 1.90 29.74119 0.25881 4 11 0 0 0 0 0.11 3(1) 1.80 29.74119 0.25881 4 11 0 0 0 0 0.11 4(2) 1.80 29.74119 0.25881 4 11 0 0 0 0 0.11 5(1) 1.70 29.74119 0.25881 4 11 0 0 0 0 0.11 6(2) 1.70 29.74119 0.25881 4 11 0 0 0 0 0.11 7(1) 1.60 29.74119 0.25881 4 11 0 0 0 0 0.11 8(2) 1.60 29.74119 0.25881 4 11 0 0 0 0 0.11 9(1) 1.50 29.74119 0.25881 4 11 0 0 0 0 0.11 10(2) 1.50 29.74119 0.25881 4 11 0 0 0 0 0.11 11(1) 1.90 29.74119 0.25881 4 11 0 0 0 0 0.11 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99641 ( 99.955% of 8) Valence Lewis 21.74479 ( 98.840% of 22) ================== ============================ Total Lewis 29.74119 ( 99.137% of 30) ----------------------------------------------------- Valence non-Lewis 0.22278 ( 0.743% of 30) Rydberg non-Lewis 0.03603 ( 0.120% of 30) ================== ============================ Total non-Lewis 0.25881 ( 0.863% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98953) BD ( 1) C 1 - C 2 ( 49.06%) 0.7004* C 1 s( 39.47%)p 1.53( 60.49%)d 0.00( 0.04%) 0.0001 0.6279 -0.0187 0.0005 0.0000 0.0000 -0.4696 -0.0145 0.6191 0.0314 0.0000 0.0000 -0.0164 -0.0086 0.0090 ( 50.94%) 0.7137* C 2 s( 38.89%)p 1.57( 61.07%)d 0.00( 0.04%) 0.0000 0.6233 -0.0216 -0.0006 0.0000 0.0000 0.4518 0.0342 -0.6365 -0.0167 0.0000 0.0000 -0.0148 -0.0058 0.0100 2. (1.94278) BD ( 2) C 1 - C 2 ( 49.90%) 0.7064* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0301 0.0000 0.0000 0.0000 0.0000 -0.0150 0.0209 0.0000 0.0000 0.0000 ( 50.10%) 0.7078* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0258 0.0000 0.0000 0.0000 0.0000 0.0125 -0.0203 0.0000 0.0000 0.0000 3. (1.98482) BD ( 1) C 1 - H 3 ( 60.77%) 0.7796* C 1 s( 30.33%)p 2.30( 69.61%)d 0.00( 0.06%) -0.0003 0.5507 0.0068 -0.0007 0.0000 0.0000 0.8310 0.0011 0.0728 -0.0153 0.0000 0.0000 0.0054 -0.0213 -0.0099 ( 39.23%) 0.6263* H 3 s(100.00%) 1.0000 0.0011 4. (1.98564) BD ( 1) C 1 - H 4 ( 60.36%) 0.7769* C 1 s( 30.20%)p 2.31( 69.74%)d 0.00( 0.06%) 0.0002 -0.5495 -0.0090 -0.0003 0.0000 0.0000 0.2960 -0.0184 0.7806 0.0103 0.0000 0.0000 -0.0145 0.0048 -0.0192 ( 39.64%) 0.6296* H 4 s(100.00%) -1.0000 -0.0019 5. (1.97953) BD ( 1) C 2 - H 5 ( 61.35%) 0.7833* C 2 s( 28.23%)p 2.54( 71.71%)d 0.00( 0.06%) -0.0004 0.5310 0.0186 -0.0005 0.0000 0.0000 0.3526 -0.0030 0.7698 -0.0134 0.0000 0.0000 0.0155 -0.0050 0.0186 ( 38.65%) 0.6217* H 5 s(100.00%) 1.0000 0.0015 6. (1.98018) BD ( 1) C 2 - C 6 ( 50.00%) 0.7071* C 2 s( 32.89%)p 2.04( 67.07%)d 0.00( 0.04%) 0.0000 0.5735 0.0009 0.0013 0.0000 0.0000 -0.8184 -0.0070 -0.0203 0.0214 0.0000 0.0000 0.0009 -0.0180 -0.0079 ( 50.00%) 0.7071* C 6 s( 32.89%)p 2.04( 67.07%)d 0.00( 0.04%) 0.0000 0.5735 0.0009 0.0013 0.0000 0.0000 0.8184 0.0070 -0.0203 0.0214 0.0000 0.0000 -0.0009 -0.0180 -0.0079 7. (1.98953) BD ( 1) C 6 - C 7 ( 50.94%) 0.7137* C 6 s( 38.89%)p 1.57( 61.07%)d 0.00( 0.04%) 0.0000 0.6233 -0.0216 -0.0006 0.0000 0.0000 -0.4518 -0.0342 -0.6365 -0.0167 0.0000 0.0000 0.0148 -0.0058 0.0100 ( 49.06%) 0.7004* C 7 s( 39.47%)p 1.53( 60.49%)d 0.00( 0.04%) 0.0001 0.6279 -0.0187 0.0005 0.0000 0.0000 0.4696 0.0145 0.6191 0.0314 0.0000 0.0000 0.0164 -0.0086 0.0090 8. (1.94278) BD ( 2) C 6 - C 7 ( 50.10%) 0.7078* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0258 0.0000 0.0000 0.0000 0.0000 -0.0125 -0.0203 0.0000 0.0000 0.0000 ( 49.90%) 0.7064* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0301 0.0000 0.0000 0.0000 0.0000 0.0150 0.0209 0.0000 0.0000 0.0000 9. (1.97953) BD ( 1) C 6 - H 8 ( 61.35%) 0.7833* C 6 s( 28.23%)p 2.54( 71.71%)d 0.00( 0.06%) -0.0004 0.5310 0.0186 -0.0005 0.0000 0.0000 -0.3526 0.0030 0.7698 -0.0134 0.0000 0.0000 -0.0155 -0.0050 0.0186 ( 38.65%) 0.6217* H 8 s(100.00%) 1.0000 0.0015 10. (1.98482) BD ( 1) C 7 - H 9 ( 60.77%) 0.7796* C 7 s( 30.33%)p 2.30( 69.61%)d 0.00( 0.06%) 0.0003 -0.5507 -0.0068 0.0007 0.0000 0.0000 0.8310 0.0011 -0.0728 0.0153 0.0000 0.0000 0.0054 0.0213 0.0099 ( 39.23%) 0.6263* H 9 s(100.00%) -1.0000 -0.0011 11. (1.98564) BD ( 1) C 7 - H 10 ( 60.36%) 0.7769* C 7 s( 30.20%)p 2.31( 69.74%)d 0.00( 0.06%) 0.0002 -0.5495 -0.0090 -0.0003 0.0000 0.0000 -0.2960 0.0184 0.7806 0.0103 0.0000 0.0000 0.0145 0.0048 -0.0192 ( 39.64%) 0.6296* H 10 s(100.00%) -1.0000 -0.0019 12. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99909) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99909) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99911) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (0.00339) RY*( 1) C 1 s( 0.48%)p99.99( 91.44%)d16.80( 8.08%) 0.0000 -0.0037 0.0674 0.0160 0.0000 0.0000 0.0146 0.8211 0.0120 0.4897 0.0000 0.0000 0.0856 0.1378 0.2333 17. (0.00126) RY*( 2) C 1 s( 18.19%)p 4.49( 81.75%)d 0.00( 0.06%) 0.0000 0.0045 0.4265 0.0025 0.0000 0.0000 -0.0254 0.4377 0.0388 -0.7898 0.0000 0.0000 -0.0022 -0.0226 0.0079 18. (0.00028) RY*( 3) C 1 s( 0.00%)p 1.00( 90.31%)d 0.11( 9.69%) 0.0000 0.0000 0.0000 0.0000 0.0222 0.9500 0.0000 0.0000 0.0000 0.0000 -0.2979 0.0905 0.0000 0.0000 0.0000 19. (0.00005) RY*( 4) C 1 s( 28.64%)p 0.16( 4.49%)d 2.33( 66.86%) 20. (0.00000) RY*( 5) C 1 s( 73.73%)p 0.25( 18.56%)d 0.10( 7.71%) 21. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 8.97%)d10.15( 91.03%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 23. (0.00000) RY*( 8) C 1 s( 54.67%)p 0.01( 0.61%)d 0.82( 44.72%) 24. (0.00001) RY*( 9) C 1 s( 2.63%)p 0.66( 1.74%)d36.42( 95.63%) 25. (0.00001) RY*(10) C 1 s( 21.67%)p 0.07( 1.56%)d 3.54( 76.77%) 26. (0.00583) RY*( 1) C 2 s( 0.02%)p99.99( 95.23%)d99.99( 4.75%) 0.0000 0.0008 0.0141 -0.0018 0.0000 0.0000 0.0240 0.3016 0.0117 0.9277 0.0000 0.0000 -0.1740 -0.0460 -0.1227 27. (0.00322) RY*( 2) C 2 s( 5.73%)p15.91( 91.21%)d 0.53( 3.05%) 0.0000 0.0163 0.2389 -0.0048 0.0000 0.0000 0.0251 -0.8997 -0.0301 0.3180 0.0000 0.0000 0.0284 0.0851 0.1500 28. (0.00082) RY*( 3) C 2 s( 0.00%)p 1.00( 41.70%)d 1.40( 58.30%) 0.0000 0.0000 0.0000 0.0000 -0.0296 -0.6451 0.0000 0.0000 0.0000 0.0000 0.7409 -0.1845 0.0000 0.0000 0.0000 29. (0.00023) RY*( 4) C 2 s( 79.09%)p 0.04( 3.17%)d 0.22( 17.74%) 0.0000 -0.0008 0.8889 -0.0285 0.0000 0.0000 0.0053 0.1668 -0.0250 -0.0568 0.0000 0.0000 0.2794 -0.2097 -0.2353 30. (0.00012) RY*( 5) C 2 s( 14.16%)p 0.37( 5.30%)d 5.69( 80.54%) 0.0000 -0.0011 0.3621 0.1022 0.0000 0.0000 -0.0214 0.2265 -0.0023 -0.0352 0.0000 0.0000 -0.3532 0.5391 0.6246 31. (0.00004) RY*( 6) C 2 s( 48.37%)p 0.01( 0.31%)d 1.06( 51.31%) 32. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 1.50%)d65.77( 98.50%) 33. (0.00001) RY*( 8) C 2 s( 2.40%)p 1.99( 4.78%)d38.69( 92.82%) 34. (0.00001) RY*( 9) C 2 s( 50.22%)p 0.00( 0.13%)d 0.99( 49.65%) 35. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 56.86%)d 0.76( 43.14%) 36. (0.00070) RY*( 1) H 3 s(100.00%) -0.0011 1.0000 37. (0.00087) RY*( 1) H 4 s(100.00%) -0.0019 1.0000 38. (0.00116) RY*( 1) H 5 s(100.00%) -0.0015 1.0000 39. (0.00583) RY*( 1) C 6 s( 0.02%)p99.99( 95.23%)d99.99( 4.75%) 0.0000 0.0008 0.0141 -0.0018 0.0000 0.0000 -0.0240 -0.3016 0.0117 0.9277 0.0000 0.0000 0.1740 -0.0460 -0.1227 40. (0.00322) RY*( 2) C 6 s( 5.73%)p15.91( 91.21%)d 0.53( 3.05%) 0.0000 0.0163 0.2389 -0.0048 0.0000 0.0000 -0.0251 0.8997 -0.0301 0.3180 0.0000 0.0000 -0.0284 0.0851 0.1500 41. (0.00082) RY*( 3) C 6 s( 0.00%)p 1.00( 41.70%)d 1.40( 58.30%) 0.0000 0.0000 0.0000 0.0000 0.0296 0.6451 0.0000 0.0000 0.0000 0.0000 0.7409 0.1845 0.0000 0.0000 0.0000 42. (0.00023) RY*( 4) C 6 s( 79.09%)p 0.04( 3.17%)d 0.22( 17.74%) 0.0000 -0.0008 0.8889 -0.0285 0.0000 0.0000 -0.0053 -0.1668 -0.0250 -0.0568 0.0000 0.0000 -0.2794 -0.2097 -0.2353 43. (0.00012) RY*( 5) C 6 s( 14.16%)p 0.37( 5.30%)d 5.69( 80.54%) 0.0000 -0.0011 0.3621 0.1022 0.0000 0.0000 0.0214 -0.2265 -0.0023 -0.0352 0.0000 0.0000 0.3532 0.5391 0.6246 44. (0.00004) RY*( 6) C 6 s( 48.37%)p 0.01( 0.31%)d 1.06( 51.31%) 45. (0.00000) RY*( 7) C 6 s( 0.00%)p 1.00( 1.50%)d65.77( 98.50%) 46. (0.00001) RY*( 8) C 6 s( 2.40%)p 1.99( 4.78%)d38.69( 92.82%) 47. (0.00001) RY*( 9) C 6 s( 50.22%)p 0.00( 0.13%)d 0.99( 49.65%) 48. (0.00000) RY*(10) C 6 s( 0.00%)p 1.00( 56.86%)d 0.76( 43.14%) 49. (0.00339) RY*( 1) C 7 s( 0.48%)p99.99( 91.44%)d16.80( 8.08%) 0.0000 -0.0037 0.0674 0.0160 0.0000 0.0000 -0.0146 -0.8211 0.0120 0.4897 0.0000 0.0000 -0.0856 0.1378 0.2333 50. (0.00126) RY*( 2) C 7 s( 18.19%)p 4.49( 81.75%)d 0.00( 0.06%) 0.0000 0.0045 0.4265 0.0025 0.0000 0.0000 0.0254 -0.4377 0.0388 -0.7898 0.0000 0.0000 0.0022 -0.0226 0.0079 51. (0.00028) RY*( 3) C 7 s( 0.00%)p 1.00( 90.31%)d 0.11( 9.69%) 0.0000 0.0000 0.0000 0.0000 0.0222 0.9500 0.0000 0.0000 0.0000 0.0000 0.2979 0.0905 0.0000 0.0000 0.0000 52. (0.00005) RY*( 4) C 7 s( 28.64%)p 0.16( 4.49%)d 2.33( 66.86%) 53. (0.00000) RY*( 5) C 7 s( 73.73%)p 0.25( 18.56%)d 0.10( 7.71%) 54. (0.00000) RY*( 6) C 7 s( 0.00%)p 1.00( 8.97%)d10.15( 91.03%) 55. (0.00000) RY*( 7) C 7 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 56. (0.00000) RY*( 8) C 7 s( 54.67%)p 0.01( 0.61%)d 0.82( 44.72%) 57. (0.00001) RY*( 9) C 7 s( 2.63%)p 0.66( 1.74%)d36.42( 95.63%) 58. (0.00001) RY*(10) C 7 s( 21.67%)p 0.07( 1.56%)d 3.54( 76.77%) 59. (0.00116) RY*( 1) H 8 s(100.00%) -0.0015 1.0000 60. (0.00070) RY*( 1) H 9 s(100.00%) -0.0011 1.0000 61. (0.00087) RY*( 1) H 10 s(100.00%) -0.0019 1.0000 62. (0.01042) BD*( 1) C 1 - C 2 ( 50.94%) 0.7137* C 1 s( 39.47%)p 1.53( 60.49%)d 0.00( 0.04%) 0.0001 0.6279 -0.0187 0.0005 0.0000 0.0000 -0.4696 -0.0145 0.6191 0.0314 0.0000 0.0000 -0.0164 -0.0086 0.0090 ( 49.06%) -0.7004* C 2 s( 38.89%)p 1.57( 61.07%)d 0.00( 0.04%) 0.0000 0.6233 -0.0216 -0.0006 0.0000 0.0000 0.4518 0.0342 -0.6365 -0.0167 0.0000 0.0000 -0.0148 -0.0058 0.0100 63. (0.05612) BD*( 2) C 1 - C 2 ( 50.10%) 0.7078* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0301 0.0000 0.0000 0.0000 0.0000 -0.0150 0.0209 0.0000 0.0000 0.0000 ( 49.90%) -0.7064* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0258 0.0000 0.0000 0.0000 0.0000 0.0125 -0.0203 0.0000 0.0000 0.0000 64. (0.00708) BD*( 1) C 1 - H 3 ( 39.23%) 0.6263* C 1 s( 30.33%)p 2.30( 69.61%)d 0.00( 0.06%) 0.0003 -0.5507 -0.0068 0.0007 0.0000 0.0000 -0.8310 -0.0011 -0.0728 0.0153 0.0000 0.0000 -0.0054 0.0213 0.0099 ( 60.77%) -0.7796* H 3 s(100.00%) -1.0000 -0.0011 65. (0.01111) BD*( 1) C 1 - H 4 ( 39.64%) 0.6296* C 1 s( 30.20%)p 2.31( 69.74%)d 0.00( 0.06%) -0.0002 0.5495 0.0090 0.0003 0.0000 0.0000 -0.2960 0.0184 -0.7806 -0.0103 0.0000 0.0000 0.0145 -0.0048 0.0192 ( 60.36%) -0.7769* H 4 s(100.00%) 1.0000 0.0019 66. (0.01417) BD*( 1) C 2 - H 5 ( 38.65%) 0.6217* C 2 s( 28.23%)p 2.54( 71.71%)d 0.00( 0.06%) 0.0004 -0.5310 -0.0186 0.0005 0.0000 0.0000 -0.3526 0.0030 -0.7698 0.0134 0.0000 0.0000 -0.0155 0.0050 -0.0186 ( 61.35%) -0.7833* H 5 s(100.00%) -1.0000 -0.0015 67. (0.02498) BD*( 1) C 2 - C 6 ( 50.00%) 0.7071* C 2 s( 32.89%)p 2.04( 67.07%)d 0.00( 0.04%) 0.0000 0.5735 0.0009 0.0013 0.0000 0.0000 -0.8184 -0.0070 -0.0203 0.0214 0.0000 0.0000 0.0009 -0.0180 -0.0079 ( 50.00%) -0.7071* C 6 s( 32.89%)p 2.04( 67.07%)d 0.00( 0.04%) 0.0000 0.5735 0.0009 0.0013 0.0000 0.0000 0.8184 0.0070 -0.0203 0.0214 0.0000 0.0000 -0.0009 -0.0180 -0.0079 68. (0.01042) BD*( 1) C 6 - C 7 ( 49.06%) 0.7004* C 6 s( 38.89%)p 1.57( 61.07%)d 0.00( 0.04%) 0.0000 -0.6233 0.0216 0.0006 0.0000 0.0000 0.4518 0.0342 0.6365 0.0167 0.0000 0.0000 -0.0148 0.0058 -0.0100 ( 50.94%) -0.7137* C 7 s( 39.47%)p 1.53( 60.49%)d 0.00( 0.04%) -0.0001 -0.6279 0.0187 -0.0005 0.0000 0.0000 -0.4696 -0.0145 -0.6191 -0.0314 0.0000 0.0000 -0.0164 0.0086 -0.0090 69. (0.05612) BD*( 2) C 6 - C 7 ( 49.90%) 0.7064* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0258 0.0000 0.0000 0.0000 0.0000 0.0125 0.0203 0.0000 0.0000 0.0000 ( 50.10%) -0.7078* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 -0.9992 0.0301 0.0000 0.0000 0.0000 0.0000 -0.0150 -0.0209 0.0000 0.0000 0.0000 70. (0.01417) BD*( 1) C 6 - H 8 ( 38.65%) 0.6217* C 6 s( 28.23%)p 2.54( 71.71%)d 0.00( 0.06%) 0.0004 -0.5310 -0.0186 0.0005 0.0000 0.0000 0.3526 -0.0030 -0.7698 0.0134 0.0000 0.0000 0.0155 0.0050 -0.0186 ( 61.35%) -0.7833* H 8 s(100.00%) -1.0000 -0.0015 71. (0.00708) BD*( 1) C 7 - H 9 ( 39.23%) 0.6263* C 7 s( 30.33%)p 2.30( 69.61%)d 0.00( 0.06%) -0.0003 0.5507 0.0068 -0.0007 0.0000 0.0000 -0.8310 -0.0011 0.0728 -0.0153 0.0000 0.0000 -0.0054 -0.0213 -0.0099 ( 60.77%) -0.7796* H 9 s(100.00%) 1.0000 0.0011 72. (0.01111) BD*( 1) C 7 - H 10 ( 39.64%) 0.6296* C 7 s( 30.20%)p 2.31( 69.74%)d 0.00( 0.06%) -0.0002 0.5495 0.0090 0.0003 0.0000 0.0000 0.2960 -0.0184 -0.7806 -0.0103 0.0000 0.0000 -0.0145 -0.0048 0.0192 ( 60.36%) -0.7769* H 10 s(100.00%) 1.0000 0.0019 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 ======================================================================================== 2. BD ( 2) C 1 - C 2 36.7 270.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - H 3 84.6 90.0 86.0 90.0 1.5 -- -- -- 4. BD ( 1) C 1 - H 4 159.3 270.0 160.7 270.0 1.4 -- -- -- 8. BD ( 2) C 6 - C 7 143.3 270.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 1) C 7 - H 9 84.6 270.0 86.0 270.0 1.5 -- -- -- 11. BD ( 1) C 7 - H 10 159.3 90.0 160.7 90.0 1.4 -- -- -- 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 / 39. RY*( 1) C 6 1.43 1.91 0.047 1. BD ( 1) C 1 - C 2 / 40. RY*( 2) C 6 0.76 1.52 0.030 1. BD ( 1) C 1 - C 2 / 64. BD*( 1) C 1 - H 3 1.19 1.24 0.034 1. BD ( 1) C 1 - C 2 / 65. BD*( 1) C 1 - H 4 1.12 1.24 0.033 1. BD ( 1) C 1 - C 2 / 66. BD*( 1) C 2 - H 5 1.81 1.24 0.042 1. BD ( 1) C 1 - C 2 / 67. BD*( 1) C 2 - C 6 2.53 1.23 0.050 1. BD ( 1) C 1 - C 2 / 70. BD*( 1) C 6 - H 8 0.89 1.24 0.030 2. BD ( 2) C 1 - C 2 / 41. RY*( 3) C 6 0.90 1.65 0.035 2. BD ( 2) C 1 - C 2 / 69. BD*( 2) C 6 - C 7 11.95 0.32 0.056 3. BD ( 1) C 1 - H 3 / 26. RY*( 1) C 2 2.05 1.68 0.053 3. BD ( 1) C 1 - H 3 / 62. BD*( 1) C 1 - C 2 1.55 1.22 0.039 3. BD ( 1) C 1 - H 3 / 67. BD*( 1) C 2 - C 6 6.38 1.01 0.072 4. BD ( 1) C 1 - H 4 / 27. RY*( 2) C 2 2.44 1.30 0.050 4. BD ( 1) C 1 - H 4 / 62. BD*( 1) C 1 - C 2 1.41 1.22 0.037 4. BD ( 1) C 1 - H 4 / 66. BD*( 1) C 2 - H 5 4.77 1.02 0.062 5. BD ( 1) C 2 - H 5 / 16. RY*( 1) C 1 1.02 1.65 0.037 5. BD ( 1) C 2 - H 5 / 39. RY*( 1) C 6 1.03 1.68 0.037 5. BD ( 1) C 2 - H 5 / 62. BD*( 1) C 1 - C 2 1.51 1.21 0.038 5. BD ( 1) C 2 - H 5 / 65. BD*( 1) C 1 - H 4 4.76 1.01 0.062 5. BD ( 1) C 2 - H 5 / 68. BD*( 1) C 6 - C 7 3.29 1.21 0.056 6. BD ( 1) C 2 - C 6 / 16. RY*( 1) C 1 1.28 1.77 0.043 6. BD ( 1) C 2 - C 6 / 17. RY*( 2) C 1 0.58 1.30 0.025 6. BD ( 1) C 2 - C 6 / 49. RY*( 1) C 7 1.28 1.77 0.043 6. BD ( 1) C 2 - C 6 / 50. RY*( 2) C 7 0.58 1.30 0.025 6. BD ( 1) C 2 - C 6 / 62. BD*( 1) C 1 - C 2 2.61 1.34 0.053 6. BD ( 1) C 2 - C 6 / 64. BD*( 1) C 1 - H 3 2.36 1.14 0.046 6. BD ( 1) C 2 - C 6 / 68. BD*( 1) C 6 - C 7 2.61 1.34 0.053 6. BD ( 1) C 2 - C 6 / 71. BD*( 1) C 7 - H 9 2.36 1.14 0.046 7. BD ( 1) C 6 - C 7 / 26. RY*( 1) C 2 1.43 1.91 0.047 7. BD ( 1) C 6 - C 7 / 27. RY*( 2) C 2 0.76 1.52 0.030 7. BD ( 1) C 6 - C 7 / 66. BD*( 1) C 2 - H 5 0.89 1.24 0.030 7. BD ( 1) C 6 - C 7 / 67. BD*( 1) C 2 - C 6 2.53 1.23 0.050 7. BD ( 1) C 6 - C 7 / 70. BD*( 1) C 6 - H 8 1.81 1.24 0.042 7. BD ( 1) C 6 - C 7 / 71. BD*( 1) C 7 - H 9 1.19 1.24 0.034 7. BD ( 1) C 6 - C 7 / 72. BD*( 1) C 7 - H 10 1.12 1.24 0.033 8. BD ( 2) C 6 - C 7 / 28. RY*( 3) C 2 0.90 1.65 0.035 8. BD ( 2) C 6 - C 7 / 63. BD*( 2) C 1 - C 2 11.95 0.32 0.056 9. BD ( 1) C 6 - H 8 / 26. RY*( 1) C 2 1.03 1.68 0.037 9. BD ( 1) C 6 - H 8 / 49. RY*( 1) C 7 1.02 1.65 0.037 9. BD ( 1) C 6 - H 8 / 62. BD*( 1) C 1 - C 2 3.29 1.21 0.056 9. BD ( 1) C 6 - H 8 / 68. BD*( 1) C 6 - C 7 1.51 1.21 0.038 9. BD ( 1) C 6 - H 8 / 72. BD*( 1) C 7 - H 10 4.76 1.01 0.062 10. BD ( 1) C 7 - H 9 / 39. RY*( 1) C 6 2.05 1.68 0.053 10. BD ( 1) C 7 - H 9 / 67. BD*( 1) C 2 - C 6 6.38 1.01 0.072 10. BD ( 1) C 7 - H 9 / 68. BD*( 1) C 6 - C 7 1.55 1.22 0.039 11. BD ( 1) C 7 - H 10 / 40. RY*( 2) C 6 2.44 1.30 0.050 11. BD ( 1) C 7 - H 10 / 68. BD*( 1) C 6 - C 7 1.41 1.22 0.037 11. BD ( 1) C 7 - H 10 / 70. BD*( 1) C 6 - H 8 4.77 1.02 0.062 12. CR ( 1) C 1 / 26. RY*( 1) C 2 0.78 11.20 0.084 12. CR ( 1) C 1 / 27. RY*( 2) C 2 2.73 10.81 0.153 12. CR ( 1) C 1 / 62. BD*( 1) C 1 - C 2 1.06 10.73 0.095 12. CR ( 1) C 1 / 66. BD*( 1) C 2 - H 5 0.80 10.53 0.082 12. CR ( 1) C 1 / 67. BD*( 1) C 2 - C 6 1.28 10.52 0.104 13. CR ( 1) C 2 / 17. RY*( 2) C 1 2.70 10.71 0.152 13. CR ( 1) C 2 / 40. RY*( 2) C 6 0.96 10.82 0.091 13. CR ( 1) C 2 / 62. BD*( 1) C 1 - C 2 1.00 10.74 0.093 13. CR ( 1) C 2 / 64. BD*( 1) C 1 - H 3 0.69 10.54 0.076 13. CR ( 1) C 2 / 65. BD*( 1) C 1 - H 4 0.82 10.54 0.083 13. CR ( 1) C 2 / 68. BD*( 1) C 6 - C 7 0.74 10.74 0.080 14. CR ( 1) C 6 / 27. RY*( 2) C 2 0.96 10.82 0.091 14. CR ( 1) C 6 / 50. RY*( 2) C 7 2.70 10.71 0.152 14. CR ( 1) C 6 / 62. BD*( 1) C 1 - C 2 0.74 10.74 0.080 14. CR ( 1) C 6 / 68. BD*( 1) C 6 - C 7 1.00 10.74 0.093 14. CR ( 1) C 6 / 71. BD*( 1) C 7 - H 9 0.69 10.54 0.076 14. CR ( 1) C 6 / 72. BD*( 1) C 7 - H 10 0.82 10.54 0.083 15. CR ( 1) C 7 / 39. RY*( 1) C 6 0.78 11.20 0.084 15. CR ( 1) C 7 / 40. RY*( 2) C 6 2.73 10.81 0.153 15. CR ( 1) C 7 / 67. BD*( 1) C 2 - C 6 1.28 10.52 0.104 15. CR ( 1) C 7 / 68. BD*( 1) C 6 - C 7 1.06 10.73 0.095 15. CR ( 1) C 7 / 70. BD*( 1) C 6 - H 8 0.80 10.53 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H6) 1. BD ( 1) C 1 - C 2 1.98953 -0.74030 67(g),66(g),39(v),64(g) 65(g),70(v),40(v) 2. BD ( 2) C 1 - C 2 1.94278 -0.26448 69(v),41(v) 3. BD ( 1) C 1 - H 3 1.98482 -0.51790 67(v),26(v),62(g) 4. BD ( 1) C 1 - H 4 1.98564 -0.52016 66(v),27(v),62(g) 5. BD ( 1) C 2 - H 5 1.97953 -0.51112 65(v),68(v),62(g),39(v) 16(v) 6. BD ( 1) C 2 - C 6 1.98018 -0.63589 62(g),68(g),64(v),71(v) 16(v),49(v),17(v),50(v) 7. BD ( 1) C 6 - C 7 1.98953 -0.74030 67(g),70(g),26(v),71(g) 72(g),66(v),27(v) 8. BD ( 2) C 6 - C 7 1.94278 -0.26448 63(v),28(v) 9. BD ( 1) C 6 - H 8 1.97953 -0.51112 72(v),62(v),68(g),26(v) 49(v) 10. BD ( 1) C 7 - H 9 1.98482 -0.51790 67(v),39(v),68(g) 11. BD ( 1) C 7 - H 10 1.98564 -0.52016 70(v),40(v),68(g) 12. CR ( 1) C 1 1.99911 -10.03396 27(v),67(v),62(g),66(v) 26(v) 13. CR ( 1) C 2 1.99909 -10.04119 17(v),62(g),40(v),65(v) 68(v),64(v) 14. CR ( 1) C 6 1.99909 -10.04119 50(v),68(g),27(v),72(v) 62(v),71(v) 15. CR ( 1) C 7 1.99911 -10.03396 40(v),67(v),68(g),70(v) 39(v) 16. RY*( 1) C 1 0.00339 1.13530 17. RY*( 2) C 1 0.00126 0.66790 18. RY*( 3) C 1 0.00028 0.69520 19. RY*( 4) C 1 0.00005 2.36287 20. RY*( 5) C 1 0.00000 1.20901 21. RY*( 6) C 1 0.00000 1.67758 22. RY*( 7) C 1 0.00000 1.83645 23. RY*( 8) C 1 0.00000 3.24682 24. RY*( 9) C 1 0.00001 2.12535 25. RY*( 10) C 1 0.00001 2.59321 26. RY*( 1) C 2 0.00583 1.16629 27. RY*( 2) C 2 0.00322 0.77994 28. RY*( 3) C 2 0.00082 1.38479 29. RY*( 4) C 2 0.00023 1.36098 30. RY*( 5) C 2 0.00012 2.03542 31. RY*( 6) C 2 0.00004 3.37755 32. RY*( 7) C 2 0.00000 1.79155 33. RY*( 8) C 2 0.00001 2.13506 34. RY*( 9) C 2 0.00001 3.08356 35. RY*( 10) C 2 0.00000 1.19589 36. RY*( 1) H 3 0.00070 0.60108 37. RY*( 1) H 4 0.00087 0.64378 38. RY*( 1) H 5 0.00116 0.58423 39. RY*( 1) C 6 0.00583 1.16629 40. RY*( 2) C 6 0.00322 0.77994 41. RY*( 3) C 6 0.00082 1.38479 42. RY*( 4) C 6 0.00023 1.36098 43. RY*( 5) C 6 0.00012 2.03542 44. RY*( 6) C 6 0.00004 3.37755 45. RY*( 7) C 6 0.00000 1.79155 46. RY*( 8) C 6 0.00001 2.13506 47. RY*( 9) C 6 0.00001 3.08356 48. RY*( 10) C 6 0.00000 1.19589 49. RY*( 1) C 7 0.00339 1.13530 50. RY*( 2) C 7 0.00126 0.66790 51. RY*( 3) C 7 0.00028 0.69520 52. RY*( 4) C 7 0.00005 2.36287 53. RY*( 5) C 7 0.00000 1.20901 54. RY*( 6) C 7 0.00000 1.67758 55. RY*( 7) C 7 0.00000 1.83645 56. RY*( 8) C 7 0.00000 3.24682 57. RY*( 9) C 7 0.00001 2.12535 58. RY*( 10) C 7 0.00001 2.59321 59. RY*( 1) H 8 0.00116 0.58423 60. RY*( 1) H 9 0.00070 0.60108 61. RY*( 1) H 10 0.00087 0.64378 62. BD*( 1) C 1 - C 2 0.01042 0.70094 63. BD*( 2) C 1 - C 2 0.05612 0.06021 64. BD*( 1) C 1 - H 3 0.00708 0.50322 65. BD*( 1) C 1 - H 4 0.01111 0.49966 66. BD*( 1) C 2 - H 5 0.01417 0.49868 67. BD*( 1) C 2 - C 6 0.02498 0.48736 68. BD*( 1) C 6 - C 7 0.01042 0.70094 69. BD*( 2) C 6 - C 7 0.05612 0.06021 70. BD*( 1) C 6 - H 8 0.01417 0.49868 71. BD*( 1) C 7 - H 9 0.00708 0.50322 72. BD*( 1) C 7 - H 10 0.01111 0.49966 ------------------------------- Total Lewis 29.74119 ( 99.1373%) Valence non-Lewis 0.22278 ( 0.7426%) Rydberg non-Lewis 0.03603 ( 0.1201%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-UNK|SP|RB3LYP|6-31G(d)|C4H6|PCUSER|25-Mar-2011|0||# rb3lyp/6- 31g(d) geom=connectivity pop=(nbo,full) gfprint||Butadiene_OptFreq_DFT ||0,1|C,0,0.,1.52722211,-0.4990753|C,0,0.,0.73925105,0.55983877|H,0,0. ,2.59513819,-0.3977363|H,0,0.,1.14785109,-1.50298538|H,0,0.,1.18921309 ,1.53614085|C,0,0.,-0.73925105,0.55983877|C,0,0.,-1.52722211,-0.499075 3|H,0,0.,-1.18921309,1.53614085|H,0,0.,-2.59513819,-0.3977363|H,0,0.,- 1.14785109,-1.50298538||Version=IA32W-G03RevE.01|State=1-A1|HF=-155.98 4227|RMSD=8.191e-006|Thermal=0.|Dipole=0.,0.,0.0361704|PG=C02V [SGV(C4 H6)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 25 12:58:17 2011.