Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pg1910/Desktop/Y3CP w2/Diene/Gau-1741.inp" -scrdir="/Users/pg1910/Desktop/Y3CP w2/Diene/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 1765. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 6-Feb-2014 ****************************************** %chk=PG_DiENE_HE_AM1_EN2.chk -------------------------------- # am1 geom=connectivity pop=full -------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ----- Diene ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.50299 -0.50983 C 0. 0.72475 0.57495 H 0. 1.10603 -1.53317 H 0. 2.59836 -0.43807 H 0. 1.18342 1.58054 C 0. -0.72475 0.57495 C 0. -1.50299 -0.50983 H 0. -1.18342 1.58054 H 0. -2.59836 -0.43807 H 0. -1.10603 -1.53317 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.502986 -0.509833 2 6 0 0.000000 0.724746 0.574950 3 1 0 0.000000 1.106034 -1.533174 4 1 0 0.000000 2.598362 -0.438072 5 1 0 0.000000 1.183419 1.580540 6 6 0 0.000000 -0.724746 0.574950 7 6 0 0.000000 -1.502986 -0.509833 8 1 0 0.000000 -1.183419 1.580540 9 1 0 0.000000 -2.598362 -0.438072 10 1 0 0.000000 -1.106034 -1.533174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335070 0.000000 3 H 1.097633 2.142328 0.000000 4 H 1.097724 2.129941 1.851024 0.000000 5 H 2.114659 1.105257 3.114675 2.465128 0.000000 6 C 2.477810 1.449492 2.792121 3.474084 2.156920 7 C 3.005972 2.477810 2.802537 4.101976 3.403885 8 H 3.403885 2.156920 3.864817 4.286801 2.366838 9 H 4.101976 3.474084 3.862874 5.196724 4.286801 10 H 2.802537 2.792121 2.212068 3.862874 3.864817 6 7 8 9 10 6 C 0.000000 7 C 1.335070 0.000000 8 H 1.105257 2.114659 0.000000 9 H 2.129941 1.097724 2.465128 0.000000 10 H 2.142328 1.097633 3.114675 1.851024 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 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 1.502986 -0.509833 2 6 0 0.000000 0.724746 0.574950 3 1 0 0.000000 1.106034 -1.533174 4 1 0 0.000000 2.598362 -0.438072 5 1 0 0.000000 1.183419 1.580540 6 6 0 0.000000 -0.724746 0.574950 7 6 0 0.000000 -1.502986 -0.509833 8 1 0 0.000000 -1.183419 1.580540 9 1 0 0.000000 -2.598362 -0.438072 10 1 0 0.000000 -1.106034 -1.533174 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7795576 5.8957885 4.5927005 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0079272072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=1.47D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971743469E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.32734 -1.12529 -0.88833 -0.70105 -0.61967 Alpha occ. eigenvalues -- -0.55139 -0.51392 -0.44832 -0.44170 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14489 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18932 0.20812 0.21074 Alpha virt. eigenvalues -- 0.21980 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -1.32734 -1.12529 -0.88833 -0.70105 -0.61967 1 1 C 1S 0.37552 0.49917 0.40401 -0.25537 0.04110 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY -0.10071 -0.03105 0.08017 -0.13370 0.33817 4 1PZ 0.09881 0.10077 -0.10862 0.30356 0.14856 5 2 C 1S 0.52499 0.33944 -0.30537 0.33782 -0.00033 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY -0.05893 0.20126 0.23536 0.16407 0.30867 8 1PZ -0.08936 -0.10737 -0.21666 0.11879 0.31311 9 3 H 1S 0.12719 0.15160 0.21857 -0.25331 -0.16114 10 4 H 1S 0.10644 0.18498 0.20782 -0.19429 0.25382 11 5 H 1S 0.15653 0.12353 -0.17888 0.26018 0.27961 12 6 C 1S 0.52499 -0.33944 -0.30537 -0.33782 -0.00033 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.05893 0.20126 -0.23536 0.16407 -0.30867 15 1PZ -0.08936 0.10737 -0.21666 -0.11879 0.31311 16 7 C 1S 0.37552 -0.49917 0.40401 0.25537 0.04110 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.10071 -0.03105 -0.08017 -0.13370 -0.33817 19 1PZ 0.09881 -0.10077 -0.10862 -0.30356 0.14856 20 8 H 1S 0.15653 -0.12353 -0.17888 -0.26018 0.27961 21 9 H 1S 0.10644 -0.18498 0.20782 0.19429 0.25382 22 10 H 1S 0.12719 -0.15160 0.21857 0.25331 -0.16114 6 7 8 9 10 (A1)--O (B2)--O (B2)--O (B1)--O (A1)--O Eigenvalues -- -0.55139 -0.51392 -0.44832 -0.44170 -0.43756 1 1 C 1S -0.02658 -0.03126 0.03495 0.00000 -0.00186 2 1PX 0.00000 0.00000 0.00000 0.42312 0.00000 3 1PY -0.14130 0.47214 0.08953 0.00000 -0.30985 4 1PZ 0.42609 0.03940 0.38044 0.00000 -0.11757 5 2 C 1S 0.01822 -0.03862 -0.07876 0.00000 -0.03873 6 1PX 0.00000 0.00000 0.00000 0.56654 0.00000 7 1PY 0.30505 0.02130 0.01432 0.00000 0.38806 8 1PZ -0.31060 0.28359 -0.33677 0.00000 0.14883 9 3 H 1S -0.29024 -0.16161 -0.31749 0.00000 0.23619 10 4 H 1S -0.10511 0.36235 0.12771 0.00000 -0.30676 11 5 H 1S -0.11237 0.18647 -0.33030 0.00000 0.25697 12 6 C 1S 0.01822 0.03862 0.07876 0.00000 -0.03873 13 1PX 0.00000 0.00000 0.00000 0.56654 0.00000 14 1PY -0.30505 0.02130 0.01432 0.00000 -0.38806 15 1PZ -0.31060 -0.28359 0.33677 0.00000 0.14883 16 7 C 1S -0.02658 0.03126 -0.03495 0.00000 -0.00186 17 1PX 0.00000 0.00000 0.00000 0.42312 0.00000 18 1PY 0.14130 0.47214 0.08953 0.00000 0.30985 19 1PZ 0.42609 -0.03940 -0.38044 0.00000 -0.11757 20 8 H 1S -0.11237 -0.18647 0.33030 0.00000 0.25697 21 9 H 1S -0.10511 -0.36235 -0.12771 0.00000 -0.30676 22 10 H 1S -0.29024 0.16161 0.31749 0.00000 0.23619 11 12 13 14 15 (A2)--O (B1)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- -0.34381 0.01708 0.08501 0.14489 0.14521 1 1 C 1S 0.00000 0.00000 0.00000 0.10034 0.03321 2 1PX 0.56345 0.56654 -0.42723 0.00000 0.00000 3 1PY 0.00000 0.00000 0.00000 0.26566 -0.15723 4 1PZ 0.00000 0.00000 0.00000 0.17422 -0.23712 5 2 C 1S 0.00000 0.00000 0.00000 -0.21637 -0.15611 6 1PX 0.42723 -0.42312 0.56345 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.38889 -0.09662 8 1PZ 0.00000 0.00000 0.00000 0.11820 -0.28779 9 3 H 1S 0.00000 0.00000 0.00000 0.18137 -0.29923 10 4 H 1S 0.00000 0.00000 0.00000 -0.36971 0.14337 11 5 H 1S 0.00000 0.00000 0.00000 -0.08604 0.43741 12 6 C 1S 0.00000 0.00000 0.00000 0.21637 -0.15611 13 1PX -0.42723 -0.42312 -0.56345 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.38889 0.09662 15 1PZ 0.00000 0.00000 0.00000 -0.11820 -0.28779 16 7 C 1S 0.00000 0.00000 0.00000 -0.10034 0.03321 17 1PX -0.56345 0.56654 0.42723 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.26566 0.15723 19 1PZ 0.00000 0.00000 0.00000 -0.17422 -0.23712 20 8 H 1S 0.00000 0.00000 0.00000 0.08604 0.43741 21 9 H 1S 0.00000 0.00000 0.00000 0.36971 0.14337 22 10 H 1S 0.00000 0.00000 0.00000 -0.18137 -0.29923 16 17 18 19 20 (B2)--V (A1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.15733 0.16931 0.18711 0.18932 0.20812 1 1 C 1S 0.27590 -0.39780 -0.19878 -0.10223 0.15351 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY -0.08621 -0.15140 -0.18111 0.42445 -0.15905 4 1PZ -0.05364 0.09468 0.30824 0.08991 0.43327 5 2 C 1S -0.34130 0.04785 -0.27209 -0.00052 -0.32038 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY -0.03883 0.08165 0.06570 -0.03540 -0.29146 8 1PZ -0.12460 -0.13657 -0.10887 -0.32568 0.14447 9 3 H 1S -0.31622 0.31162 0.33832 0.24852 0.14714 10 4 H 1S -0.14151 0.42791 0.26465 -0.26878 0.00166 11 5 H 1S 0.40003 0.04528 0.24077 0.24491 0.18248 12 6 C 1S 0.34130 0.04785 0.27209 -0.00052 -0.32038 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY -0.03883 -0.08165 0.06570 0.03540 0.29146 15 1PZ 0.12460 -0.13657 0.10887 -0.32568 0.14447 16 7 C 1S -0.27590 -0.39780 0.19878 -0.10223 0.15351 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY -0.08621 0.15140 -0.18111 -0.42445 0.15905 19 1PZ 0.05364 0.09468 -0.30824 0.08991 0.43327 20 8 H 1S -0.40003 0.04528 -0.24077 0.24491 0.18248 21 9 H 1S 0.14151 0.42791 -0.26465 -0.26878 0.00166 22 10 H 1S 0.31622 0.31162 -0.33832 0.24852 0.14714 21 22 (B2)--V (B2)--V Eigenvalues -- 0.21074 0.21980 1 1 C 1S -0.04887 0.23523 2 1PX 0.00000 0.00000 3 1PY -0.27529 -0.25226 4 1PZ -0.22904 0.26591 5 2 C 1S -0.11748 -0.10874 6 1PX 0.00000 0.00000 7 1PY 0.47878 -0.21361 8 1PZ 0.12200 0.47359 9 3 H 1S -0.19383 -0.03184 10 4 H 1S 0.23073 0.02095 11 5 H 1S -0.14369 -0.16470 12 6 C 1S 0.11748 0.10874 13 1PX 0.00000 0.00000 14 1PY 0.47878 -0.21361 15 1PZ -0.12200 -0.47359 16 7 C 1S 0.04887 -0.23523 17 1PX 0.00000 0.00000 18 1PY -0.27529 -0.25226 19 1PZ 0.22904 -0.26591 20 8 H 1S 0.14369 0.16470 21 9 H 1S -0.23073 -0.02095 22 10 H 1S 0.19383 0.03184 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.24643 2 1PX 0.00000 0.99302 3 1PY 0.03964 0.00000 0.99335 4 1PZ -0.05388 0.00000 0.03349 0.97518 5 2 C 1S 0.30995 0.00000 -0.29807 0.40515 1.21546 6 1PX 0.00000 0.96087 0.00000 0.00000 0.00000 7 1PY 0.27042 0.00000 -0.10201 0.35039 0.01881 8 1PZ -0.40962 0.00000 0.37296 -0.36065 0.05396 9 3 H 1S 0.54206 0.00000 -0.31503 -0.75065 -0.03444 10 4 H 1S 0.54564 0.00000 0.80885 0.07890 -0.04920 11 5 H 1S -0.04329 0.00000 0.04110 -0.05707 0.54669 12 6 C 1S -0.01656 0.00000 0.02591 -0.01591 0.26732 13 1PX 0.00000 -0.00201 0.00000 0.00000 0.00000 14 1PY -0.03683 0.00000 0.03463 -0.04489 0.46836 15 1PZ 0.00865 0.00000 0.00818 0.00617 -0.02306 16 7 C 1S -0.01988 0.00000 0.01157 0.00675 -0.01656 17 1PX 0.00000 -0.27689 0.00000 0.00000 0.00000 18 1PY -0.01157 0.00000 0.00574 0.00229 -0.02591 19 1PZ 0.00675 0.00000 -0.00229 -0.01917 -0.01591 20 8 H 1S 0.04533 0.00000 -0.03829 0.05046 -0.04786 21 9 H 1S 0.00527 0.00000 -0.00214 -0.01118 0.05840 22 10 H 1S 0.00481 0.00000 -0.01278 0.00444 -0.02298 6 7 8 9 10 6 1PX 1.00698 7 1PY 0.00000 0.93176 8 1PZ 0.00000 0.02604 0.98213 9 3 H 1S 0.00000 -0.04343 0.06170 0.88802 10 4 H 1S 0.00000 -0.03044 0.05746 -0.09147 0.88733 11 5 H 1S 0.00000 0.33443 0.73445 0.11322 -0.03776 12 6 C 1S 0.00000 -0.46836 -0.02306 -0.02298 0.05840 13 1PX 0.27689 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 -0.65942 -0.02965 -0.03273 0.09004 15 1PZ 0.00000 0.02965 0.10422 0.00281 -0.00976 16 7 C 1S 0.00000 0.03683 0.00865 0.00481 0.00527 17 1PX -0.00201 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.03463 -0.00818 0.01278 0.00214 19 1PZ 0.00000 0.04489 0.00617 0.00444 -0.01118 20 8 H 1S 0.00000 0.06727 0.00741 0.00302 -0.02850 21 9 H 1S 0.00000 -0.09004 -0.00976 -0.00409 0.00903 22 10 H 1S 0.00000 0.03273 0.00281 0.03176 -0.00409 11 12 13 14 15 11 5 H 1S 0.88034 12 6 C 1S -0.04786 1.21546 13 1PX 0.00000 0.00000 1.00698 14 1PY -0.06727 -0.01881 0.00000 0.93176 15 1PZ 0.00741 0.05396 0.00000 -0.02604 0.98213 16 7 C 1S 0.04533 0.30995 0.00000 -0.27042 -0.40962 17 1PX 0.00000 0.00000 0.96087 0.00000 0.00000 18 1PY 0.03829 0.29807 0.00000 -0.10201 -0.37296 19 1PZ 0.05046 0.40515 0.00000 -0.35039 -0.36065 20 8 H 1S -0.02696 0.54669 0.00000 -0.33443 0.73445 21 9 H 1S -0.02850 -0.04920 0.00000 0.03044 0.05746 22 10 H 1S 0.00302 -0.03444 0.00000 0.04343 0.06170 16 17 18 19 20 16 7 C 1S 1.24643 17 1PX 0.00000 0.99302 18 1PY -0.03964 0.00000 0.99335 19 1PZ -0.05388 0.00000 -0.03349 0.97518 20 8 H 1S -0.04329 0.00000 -0.04110 -0.05707 0.88034 21 9 H 1S 0.54564 0.00000 -0.80885 0.07890 -0.03776 22 10 H 1S 0.54206 0.00000 0.31503 -0.75065 0.11322 21 22 21 9 H 1S 0.88733 22 10 H 1S -0.09147 0.88802 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.24643 2 1PX 0.00000 0.99302 3 1PY 0.00000 0.00000 0.99335 4 1PZ 0.00000 0.00000 0.00000 0.97518 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.21546 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00698 7 1PY 0.00000 0.93176 8 1PZ 0.00000 0.00000 0.98213 9 3 H 1S 0.00000 0.00000 0.00000 0.88802 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.88733 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.88034 12 6 C 1S 0.00000 1.21546 13 1PX 0.00000 0.00000 1.00698 14 1PY 0.00000 0.00000 0.00000 0.93176 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98213 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.24643 17 1PX 0.00000 0.99302 18 1PY 0.00000 0.00000 0.99335 19 1PZ 0.00000 0.00000 0.00000 0.97518 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.88034 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.88733 22 10 H 1S 0.00000 0.88802 Gross orbital populations: 1 1 1 C 1S 1.24643 2 1PX 0.99302 3 1PY 0.99335 4 1PZ 0.97518 5 2 C 1S 1.21546 6 1PX 1.00698 7 1PY 0.93176 8 1PZ 0.98213 9 3 H 1S 0.88802 10 4 H 1S 0.88733 11 5 H 1S 0.88034 12 6 C 1S 1.21546 13 1PX 1.00698 14 1PY 0.93176 15 1PZ 0.98213 16 7 C 1S 1.24643 17 1PX 0.99302 18 1PY 0.99335 19 1PZ 0.97518 20 8 H 1S 0.88034 21 9 H 1S 0.88733 22 10 H 1S 0.88802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207989 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136325 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888018 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887334 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880335 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136325 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.207989 0.000000 0.000000 0.000000 8 H 0.000000 0.880335 0.000000 0.000000 9 H 0.000000 0.000000 0.887334 0.000000 10 H 0.000000 0.000000 0.000000 0.888018 Mulliken charges: 1 1 C -0.207989 2 C -0.136325 3 H 0.111982 4 H 0.112666 5 H 0.119665 6 C -0.136325 7 C -0.207989 8 H 0.119665 9 H 0.112666 10 H 0.111982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016660 2 C -0.016660 6 C -0.016660 7 C 0.016660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0415 Tot= 0.0415 N-N= 7.000792720724D+01 E-N=-1.117224424044D+02 KE=-1.339904072281D+01 Symmetry A1 KE=-6.891283000087D+00 Symmetry A2 KE=-6.295772052312D-01 Symmetry B1 KE=-7.796137922980D-01 Symmetry B2 KE=-5.098566725189D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -1.327337 -1.188692 2 (B2)--O -1.125295 -0.999191 3 (A1)--O -0.888335 -0.812393 4 (B2)--O -0.701051 -0.652034 5 (A1)--O -0.619667 -0.565041 6 (A1)--O -0.551386 -0.461799 7 (B2)--O -0.513917 -0.470580 8 (B2)--O -0.448324 -0.427478 9 (B1)--O -0.441704 -0.389807 10 (A1)--O -0.437558 -0.417717 11 (A2)--O -0.343813 -0.314789 12 (B1)--V 0.017077 -0.222752 13 (A2)--V 0.085012 -0.177430 14 (B2)--V 0.144890 -0.199066 15 (A1)--V 0.145208 -0.242020 16 (B2)--V 0.157333 -0.254331 17 (A1)--V 0.169313 -0.236457 18 (B2)--V 0.187114 -0.203057 19 (A1)--V 0.189317 -0.173207 20 (A1)--V 0.208120 -0.116793 21 (B2)--V 0.210744 -0.128907 22 (B2)--V 0.219801 -0.091780 Total kinetic energy from orbitals=-1.339904072281D+01 1\1\GINC-DYN1176-107\SP\RAM1\ZDO\C4H6\PG1910\06-Feb-2014\0\\# am1 geom =connectivity pop=full\\Diene\\0,1\C,0,0.,1.502986,-0.509833\C,0,0.,0. 724746,0.57495\H,0,0.,1.106034,-1.533174\H,0,0.,2.598362,-0.438072\H,0 ,0.,1.183419,1.58054\C,0,0.,-0.724746,0.57495\C,0,0.,-1.502986,-0.5098 33\H,0,0.,-1.183419,1.58054\H,0,0.,-2.598362,-0.438072\H,0,0.,-1.10603 4,-1.533174\\Version=EM64M-G09RevD.01\State=1-A1\HF=0.0487972\RMSD=3.3 33e-09\Dipole=0.,0.,-0.0163232\PG=C02V [SGV(C4H6)]\\@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 0 minutes 2.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 6 12:42:08 2014.