Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9956. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fcl14\Desktop\upload\Jmol\diene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.33353 -0.86562 0. H 1.9689 -1.73947 0. H 1.88767 0.06219 0. C 0. -0.93497 0. H -0.50403 -1.90693 0. C -0.90967 0.21744 0. C -0.53161 1.49818 0. H -1.23378 2.3196 0. H 0.49962 1.82108 0. H -1.97189 -0.04667 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333532 -0.865617 0.000000 2 1 0 1.968904 -1.739465 0.000000 3 1 0 1.887665 0.062187 0.000000 4 6 0 0.000000 -0.934967 0.000000 5 1 0 -0.504031 -1.906928 0.000000 6 6 0 -0.909670 0.217442 0.000000 7 6 0 -0.531609 1.498175 0.000000 8 1 0 -1.233784 2.319601 0.000000 9 1 0 0.499618 1.821078 0.000000 10 1 0 -1.971891 -0.046672 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080420 0.000000 3 H 1.080687 1.803483 0.000000 4 C 1.335334 2.126923 2.134853 0.000000 5 H 2.112100 2.478599 3.098003 1.094877 0.000000 6 C 2.490978 3.480758 2.801640 1.468178 2.162751 7 C 3.011024 4.090829 2.813352 2.490540 3.405215 8 H 4.091054 5.170418 3.852189 3.480580 4.289066 9 H 2.813137 3.851788 2.240619 2.800965 3.860743 10 H 3.405362 4.288987 3.861091 2.162735 2.369634 6 7 8 9 10 6 C 0.000000 7 C 1.335368 0.000000 8 H 2.126998 1.080644 0.000000 9 H 2.134887 1.080600 1.803665 0.000000 10 H 1.094564 2.112100 2.478719 3.097878 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333532 0.865617 0.000000 2 1 0 1.968904 1.739465 0.000000 3 1 0 1.887665 -0.062187 0.000000 4 6 0 0.000000 0.934967 0.000000 5 1 0 -0.504031 1.906928 0.000000 6 6 0 -0.909670 -0.217442 0.000000 7 6 0 -0.531609 -1.498175 0.000000 8 1 0 -1.233784 -2.319601 0.000000 9 1 0 0.499618 -1.821078 0.000000 10 1 0 -1.971891 0.046672 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7001728 5.8654889 4.5704351 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.520010274112 1.635779092822 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.720689287742 3.287112537399 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 3.567169947814 -0.117516334840 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.000000000000 1.766831510295 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -0.952480617968 3.603571578183 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.719027093662 -0.410905954064 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -1.004595255851 -2.831140547943 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.331513647868 -4.383410773681 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.944141376741 -3.441338715954 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.726333894056 0.088197102232 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7012253720 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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= 19 J= 6 Cut=1.00D-07 Err=2.44D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469143391509E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03445 -0.94030 -0.80968 -0.67668 -0.62057 Alpha occ. eigenvalues -- -0.55083 -0.52084 -0.45603 -0.43937 -0.43741 Alpha occ. eigenvalues -- -0.35165 Alpha virt. eigenvalues -- 0.01102 0.07397 0.16139 0.18989 0.21341 Alpha virt. eigenvalues -- 0.21558 0.21589 0.23005 0.23268 0.23402 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03445 -0.94030 -0.80968 -0.67668 -0.62057 1 1 C 1S 0.37179 0.47561 0.36553 0.23641 0.05410 2 1PX -0.15390 -0.09560 0.16603 0.34259 0.11612 3 1PY -0.02163 0.04959 -0.01559 -0.09780 0.37131 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.12397 0.21228 0.21779 0.19485 0.26252 6 3 H 1S 0.15103 0.16825 0.23395 0.26253 -0.14145 7 4 C 1S 0.50460 0.32702 -0.29116 -0.30675 -0.01039 8 1PX 0.04008 0.22287 0.32910 0.00659 -0.05036 9 1PY -0.10451 0.10829 0.02300 -0.21572 0.43101 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17933 0.14398 -0.20636 -0.26371 0.26175 12 6 C 1S 0.50469 -0.32705 -0.29107 0.30665 -0.01074 13 1PX 0.11100 0.05347 0.05417 -0.21201 -0.43065 14 1PY -0.01476 0.24172 -0.32557 -0.04388 -0.05111 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.37191 -0.47530 0.36587 -0.23627 0.05446 17 1PX -0.01480 0.07049 0.05379 -0.17529 -0.33374 18 1PY 0.15476 -0.08144 -0.15784 0.30998 -0.19999 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.12397 -0.21209 0.21792 -0.19437 0.26288 21 9 H 1S 0.15109 -0.16811 0.23412 -0.26265 -0.14096 22 10 H 1S 0.17942 -0.14405 -0.20639 0.26411 0.26145 6 7 8 9 10 O O O O O Eigenvalues -- -0.55083 -0.52084 -0.45603 -0.43937 -0.43741 1 1 C 1S -0.01536 -0.04076 0.03633 0.00177 0.00000 2 1PX -0.42407 0.27980 -0.23989 -0.10805 0.00000 3 1PY 0.18321 0.41121 0.32922 -0.33288 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43711 5 2 H 1S -0.08502 0.33763 0.11897 -0.27523 0.00000 6 3 H 1S -0.28158 -0.15374 -0.28776 0.20912 0.00000 7 4 C 1S 0.01055 -0.04938 -0.08371 -0.05092 0.00000 8 1PX 0.42948 -0.21748 0.28363 0.14303 0.00000 9 1PY 0.03916 0.18930 -0.21677 0.42455 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55581 11 5 H 1S -0.11683 0.16699 -0.31643 0.23658 0.00000 12 6 C 1S 0.01052 0.04939 0.08347 -0.05122 0.00000 13 1PX 0.06163 0.23503 -0.27843 -0.37812 0.00000 14 1PY -0.42680 -0.16766 0.22412 -0.23904 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55582 16 7 C 1S -0.01541 0.04074 -0.03633 0.00203 0.00000 17 1PX -0.27745 0.33414 0.37741 0.29713 0.00000 18 1PY 0.36953 0.36802 -0.15558 0.18362 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.43712 20 8 H 1S -0.08464 -0.33746 -0.12038 -0.27497 0.00000 21 9 H 1S -0.28189 0.15321 0.28864 0.20793 0.00000 22 10 H 1S -0.11674 -0.16727 0.31738 0.23488 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35165 0.01102 0.07397 0.16139 0.18989 1 1 C 1S 0.00000 0.00000 0.00000 0.01013 -0.09275 2 1PX 0.00000 0.00000 0.00000 0.08233 0.26689 3 1PY 0.00000 0.00000 0.00000 0.11509 -0.18134 4 1PZ 0.56538 0.55575 -0.42476 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.22268 0.08035 6 3 H 1S 0.00000 0.00000 0.00000 0.09302 -0.24188 7 4 C 1S 0.00000 0.00000 0.00000 -0.27624 -0.02284 8 1PX 0.00000 0.00000 0.00000 0.34208 0.32617 9 1PY 0.00000 0.00000 0.00000 0.47431 -0.23738 10 1PZ 0.42469 -0.43707 0.56541 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.05734 0.39984 12 6 C 1S 0.00000 0.00000 0.00000 0.27604 -0.02208 13 1PX 0.00000 0.00000 0.00000 0.38142 0.30655 14 1PY 0.00000 0.00000 0.00000 0.44347 -0.26109 15 1PZ -0.42470 -0.43717 -0.56531 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 -0.00988 -0.09293 17 1PX 0.00000 0.00000 0.00000 0.09262 0.23845 18 1PY 0.00000 0.00000 0.00000 0.10742 -0.21700 19 1PZ -0.56534 0.55588 0.42463 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.22278 0.08077 21 9 H 1S 0.00000 0.00000 0.00000 -0.09285 -0.24156 22 10 H 1S 0.00000 0.00000 0.00000 0.05690 0.39888 16 17 18 19 20 V V V V V Eigenvalues -- 0.21341 0.21558 0.21589 0.23005 0.23268 1 1 C 1S 0.13149 -0.16187 0.12396 0.42378 -0.19469 2 1PX -0.03823 0.42691 -0.36242 0.16691 -0.17636 3 1PY -0.18359 -0.14755 -0.29249 -0.06975 -0.33982 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.06507 0.01305 0.33767 -0.31990 0.46283 6 3 H 1S -0.25969 -0.22125 -0.17352 -0.39207 -0.05091 7 4 C 1S -0.35048 0.28865 -0.26706 -0.02031 -0.04246 8 1PX 0.16813 0.33672 -0.24020 -0.13490 0.04458 9 1PY -0.14180 -0.07581 -0.02196 0.05828 0.26803 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45339 -0.01333 0.10111 -0.07475 -0.15506 12 6 C 1S 0.34880 -0.30726 -0.24751 -0.01943 0.03907 13 1PX -0.17729 -0.15437 -0.02336 -0.08289 0.25459 14 1PY 0.13240 0.32643 0.21451 0.11968 0.10501 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S -0.13045 0.17058 0.11217 0.42768 0.18769 17 1PX -0.16959 -0.22790 0.21848 0.10080 -0.29444 18 1PY -0.07738 0.41030 0.39279 -0.15128 -0.24603 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S -0.06398 0.01127 0.33891 -0.32931 -0.45801 21 9 H 1S 0.25949 0.20809 -0.19035 -0.39109 0.06031 22 10 H 1S -0.45309 0.02049 0.10178 -0.07150 0.16061 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S 0.14500 0.36583 2 1PX -0.15260 0.07806 3 1PY 0.30404 -0.16609 4 1PZ 0.00000 0.00000 5 2 H 1S -0.24475 -0.15234 6 3 H 1S 0.18758 -0.41304 7 4 C 1S -0.30047 0.02227 8 1PX -0.07958 -0.23646 9 1PY -0.24986 0.18602 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33621 -0.21690 12 6 C 1S -0.30140 -0.02349 13 1PX 0.22111 0.23687 14 1PY 0.13489 -0.18627 15 1PZ 0.00000 0.00000 16 7 C 1S 0.14458 -0.36526 17 1PX -0.32712 -0.18090 18 1PY 0.08019 0.03744 19 1PZ 0.00000 0.00000 20 8 H 1S -0.24036 0.15133 21 9 H 1S 0.18490 0.41370 22 10 H 1S 0.33443 0.21833 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.06296 1.03717 3 1PY -0.00279 -0.00008 1.14494 4 1PZ 0.00000 0.00000 0.00000 1.02146 5 2 H 1S 0.55661 0.45149 0.67383 0.00000 0.85174 6 3 H 1S 0.55322 0.39172 -0.71186 0.00000 -0.00069 7 4 C 1S 0.32470 -0.51253 0.01399 0.00000 -0.01491 8 1PX 0.50571 -0.60580 0.04146 0.00000 -0.00709 9 1PY -0.04413 0.05637 0.12146 0.00000 0.00820 10 1PZ 0.00000 0.00000 0.00000 0.96612 0.00000 11 5 H 1S -0.00910 0.02208 -0.01241 0.00000 -0.02253 12 6 C 1S -0.00325 0.00789 0.02038 0.00000 0.05297 13 1PX -0.01647 0.02285 0.00476 0.00000 0.05520 14 1PY -0.00311 0.02058 0.01782 0.00000 0.05748 15 1PZ 0.00000 0.00000 0.00000 0.00567 0.00000 16 7 C 1S -0.01940 0.00151 0.01461 0.00000 0.00667 17 1PX -0.01385 -0.01165 0.01622 0.00000 0.00521 18 1PY -0.00486 0.00896 -0.00562 0.00000 -0.00158 19 1PZ 0.00000 0.00000 0.00000 -0.25712 0.00000 20 8 H 1S 0.00668 0.00274 -0.00470 0.00000 0.00712 21 9 H 1S 0.00204 -0.00791 -0.00948 0.00000 -0.00268 22 10 H 1S 0.03980 -0.05215 -0.00086 0.00000 -0.01325 6 7 8 9 10 6 3 H 1S 0.84849 7 4 C 1S 0.00423 1.10539 8 1PX -0.01961 -0.03993 0.98963 9 1PY 0.00251 0.05053 -0.04144 1.04016 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S 0.08905 0.56159 -0.37191 0.71576 0.00000 12 6 C 1S -0.02032 0.26361 -0.27153 -0.39143 0.00000 13 1PX -0.01751 0.31768 -0.20643 -0.39544 0.00000 14 1PY -0.02109 0.35515 -0.33809 -0.38170 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25712 16 7 C 1S 0.00204 -0.00324 -0.00081 0.01672 0.00000 17 1PX 0.00737 -0.01798 0.01237 0.00222 0.00000 18 1PY 0.00990 -0.01239 0.01806 0.02826 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00573 20 8 H 1S -0.00268 0.05299 -0.04307 -0.06704 0.00000 21 9 H 1S 0.03307 -0.02033 0.01646 0.02193 0.00000 22 10 H 1S 0.00663 -0.02342 0.01119 0.02261 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S -0.02341 1.10537 13 1PX -0.01939 -0.05848 1.05612 14 1PY -0.01614 0.02707 -0.02551 0.97364 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97861 16 7 C 1S 0.03981 0.32465 0.16060 -0.48158 0.00000 17 1PX -0.01130 -0.13296 0.05986 0.20090 0.00000 18 1PY 0.05092 0.49512 0.21568 -0.54429 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.96613 20 8 H 1S -0.01327 -0.01490 -0.00962 0.00501 0.00000 21 9 H 1S 0.00664 0.00421 -0.00700 0.01850 0.00000 22 10 H 1S -0.01268 0.56178 -0.78250 0.19525 0.00000 16 17 18 19 20 16 7 C 1S 1.12021 17 1PX 0.01739 1.13909 18 1PY -0.06058 0.02434 1.04300 19 1PZ 0.00000 0.00000 0.00000 1.02137 20 8 H 1S 0.55651 -0.55027 -0.59599 0.00000 0.85174 21 9 H 1S 0.55331 0.78343 -0.21523 0.00000 -0.00073 22 10 H 1S -0.00910 0.01720 -0.01859 0.00000 -0.02250 21 22 21 9 H 1S 0.84848 22 10 H 1S 0.08902 0.86232 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12017 2 1PX 0.00000 1.03717 3 1PY 0.00000 0.00000 1.14494 4 1PZ 0.00000 0.00000 0.00000 1.02146 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 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 3 H 1S 0.84849 7 4 C 1S 0.00000 1.10539 8 1PX 0.00000 0.00000 0.98963 9 1PY 0.00000 0.00000 0.00000 1.04016 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 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 0.86233 12 6 C 1S 0.00000 1.10537 13 1PX 0.00000 0.00000 1.05612 14 1PY 0.00000 0.00000 0.00000 0.97364 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97861 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 1.12021 17 1PX 0.00000 1.13909 18 1PY 0.00000 0.00000 1.04300 19 1PZ 0.00000 0.00000 0.00000 1.02137 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 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 0.84848 22 10 H 1S 0.00000 0.86232 Gross orbital populations: 1 1 1 C 1S 1.12017 2 1PX 1.03717 3 1PY 1.14494 4 1PZ 1.02146 5 2 H 1S 0.85174 6 3 H 1S 0.84849 7 4 C 1S 1.10539 8 1PX 0.98963 9 1PY 1.04016 10 1PZ 0.97856 11 5 H 1S 0.86233 12 6 C 1S 1.10537 13 1PX 1.05612 14 1PY 0.97364 15 1PZ 0.97861 16 7 C 1S 1.12021 17 1PX 1.13909 18 1PY 1.04300 19 1PZ 1.02137 20 8 H 1S 0.85174 21 9 H 1S 0.84848 22 10 H 1S 0.86232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323735 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851740 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848488 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113745 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862332 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113740 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 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 4.323678 0.000000 0.000000 0.000000 8 H 0.000000 0.851738 0.000000 0.000000 9 H 0.000000 0.000000 0.848482 0.000000 10 H 0.000000 0.000000 0.000000 0.862322 Mulliken charges: 1 1 C -0.323735 2 H 0.148260 3 H 0.151512 4 C -0.113745 5 H 0.137668 6 C -0.113740 7 C -0.323678 8 H 0.148262 9 H 0.151518 10 H 0.137678 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023963 4 C 0.023923 6 C 0.023938 7 C -0.023898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0574 Y= 0.0447 Z= 0.0000 Tot= 0.0728 N-N= 7.070122537197D+01 E-N=-1.145180454423D+02 KE=-1.311495343235D+01 Symmetry A' KE=-1.164027144026D+01 Symmetry A" KE=-1.474681992094D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034449 -1.014452 2 O -0.940302 -0.917978 3 O -0.809680 -0.795607 4 O -0.676676 -0.666220 5 O -0.620575 -0.583997 6 O -0.550826 -0.482159 7 O -0.520838 -0.489608 8 O -0.456028 -0.443512 9 O -0.439375 -0.426602 10 O -0.437413 -0.402459 11 O -0.351650 -0.334882 12 V 0.011023 -0.246714 13 V 0.073969 -0.204906 14 V 0.161395 -0.165041 15 V 0.189891 -0.192091 16 V 0.213409 -0.227248 17 V 0.215584 -0.130089 18 V 0.215894 -0.165430 19 V 0.230049 -0.221707 20 V 0.232682 -0.178911 21 V 0.234019 -0.179144 22 V 0.244742 -0.191802 Total kinetic energy from orbitals=-1.311495343235D+01 1|1| IMPERIAL COLLEGE-CHWS-287|SP|RPM6|ZDO|C4H6|FCL14|09-Mar-2017|0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0,1.333532,-0.865617,0.|H,0,1.968904,-1.739465,0 .|H,0,1.887665,0.062187,0.|C,0,0.,-0.934967,0.|H,0,-0.504031,-1.906928 ,0.|C,0,-0.90967,0.217442,0.|C,0,-0.531609,1.498175,0.|H,0,-1.233784,2 .319601,0.|H,0,0.499618,1.821078,0.|H,0,-1.971891,-0.046672,0.||Versio n=EM64W-G09RevD.01|State=1-A'|HF=0.0469143|RMSD=4.539e-009|Dipole=-0.0 225922,-0.0175976,0.|PG=CS [SG(C4H6)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 13:20:04 2017.