Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6340. 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-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\ex_1_classic_DA\MDF_Butadiene_PM6_MOs.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. -0.93497 0. H -0.50403 -1.90693 0. C 1.33353 -0.86562 0. H 1.9689 -1.73947 0. H 1.88767 0.06219 0. C -0.90967 0.21744 0. C -0.53161 1.49818 0. H -1.23378 2.3196 0. H -1.97189 -0.04667 0. H 0.49962 1.82108 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0949 estimate D2E/DX2 ! ! R2 R(1,3) 1.3353 estimate D2E/DX2 ! ! R3 R(1,6) 1.4682 estimate D2E/DX2 ! ! R4 R(3,4) 1.0804 estimate D2E/DX2 ! ! R5 R(3,5) 1.0807 estimate D2E/DX2 ! ! R6 R(6,7) 1.3354 estimate D2E/DX2 ! ! R7 R(6,9) 1.0946 estimate D2E/DX2 ! ! R8 R(7,8) 1.0806 estimate D2E/DX2 ! ! R9 R(7,10) 1.0806 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.3869 estimate D2E/DX2 ! ! A2 A(2,1,6) 114.3038 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.3093 estimate D2E/DX2 ! ! A4 A(1,3,4) 123.0438 estimate D2E/DX2 ! ! A5 A(1,3,5) 123.8248 estimate D2E/DX2 ! ! A6 A(4,3,5) 113.1314 estimate D2E/DX2 ! ! A7 A(1,6,7) 125.2676 estimate D2E/DX2 ! ! A8 A(1,6,9) 114.3232 estimate D2E/DX2 ! ! A9 A(7,6,9) 120.4092 estimate D2E/DX2 ! ! A10 A(6,7,8) 123.0292 estimate D2E/DX2 ! ! A11 A(6,7,10) 123.8328 estimate D2E/DX2 ! ! A12 A(8,7,10) 113.138 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,6,9) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,6,9) 180.0 estimate D2E/DX2 ! ! D9 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D10 D(1,6,7,10) 0.0 estimate D2E/DX2 ! ! D11 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D12 D(9,6,7,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.934967 0.000000 2 1 0 -0.504031 -1.906928 0.000000 3 6 0 1.333532 -0.865617 0.000000 4 1 0 1.968904 -1.739465 0.000000 5 1 0 1.887665 0.062187 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 -1.971891 -0.046672 0.000000 10 1 0 0.499618 1.821078 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094877 0.000000 3 C 1.335334 2.112100 0.000000 4 H 2.126923 2.478599 1.080420 0.000000 5 H 2.134853 3.098003 1.080687 1.803483 0.000000 6 C 1.468178 2.162751 2.490978 3.480758 2.801640 7 C 2.490540 3.405215 3.011024 4.090829 2.813352 8 H 3.480580 4.289066 4.091054 5.170418 3.852189 9 H 2.162735 2.369634 3.405362 4.288987 3.861091 10 H 2.800965 3.860743 2.813137 3.851788 2.240619 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 1.094564 2.112100 2.478719 0.000000 10 H 2.134887 1.080600 1.803665 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 0.000000 0.934967 0.000000 2 1 0 -0.504031 1.906928 0.000000 3 6 0 1.333532 0.865617 0.000000 4 1 0 1.968904 1.739465 0.000000 5 1 0 1.887665 -0.062187 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 -1.971891 0.046672 0.000000 10 1 0 0.499618 -1.821078 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 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 H2 Shell 2 S 6 bf 5 - 5 -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 C3 Shell 3 SP 6 bf 6 - 9 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 H4 Shell 4 S 6 bf 10 - 10 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 H5 Shell 5 S 6 bf 11 - 11 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 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 -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 Atom H10 Shell 10 S 6 bf 22 - 22 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 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) = 0.469143391508E-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 0.50460 0.32702 -0.29116 -0.30675 -0.01039 2 1PX 0.04008 0.22287 0.32910 0.00659 -0.05036 3 1PY -0.10451 0.10829 0.02300 -0.21572 0.43101 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.17933 0.14398 -0.20636 -0.26371 0.26175 6 3 C 1S 0.37179 0.47561 0.36553 0.23641 0.05410 7 1PX -0.15390 -0.09560 0.16603 0.34259 0.11612 8 1PY -0.02163 0.04959 -0.01559 -0.09780 0.37131 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.12397 0.21228 0.21779 0.19485 0.26252 11 5 H 1S 0.15103 0.16825 0.23395 0.26253 -0.14145 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 0.17942 -0.14405 -0.20639 0.26411 0.26145 22 10 H 1S 0.15109 -0.16811 0.23412 -0.26265 -0.14096 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 0.01055 -0.04938 -0.08371 -0.05092 0.00000 2 1PX 0.42948 -0.21748 0.28363 0.14303 0.00000 3 1PY 0.03916 0.18930 -0.21677 0.42455 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.55581 5 2 H 1S -0.11683 0.16699 -0.31643 0.23658 0.00000 6 3 C 1S -0.01536 -0.04076 0.03633 0.00177 0.00000 7 1PX -0.42407 0.27980 -0.23989 -0.10805 0.00000 8 1PY 0.18321 0.41121 0.32922 -0.33288 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.43711 10 4 H 1S -0.08502 0.33763 0.11897 -0.27523 0.00000 11 5 H 1S -0.28158 -0.15374 -0.28776 0.20912 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 -0.11674 -0.16727 0.31738 0.23488 0.00000 22 10 H 1S -0.28189 0.15321 0.28864 0.20793 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 -0.27624 -0.02284 2 1PX 0.00000 0.00000 0.00000 0.34208 0.32617 3 1PY 0.00000 0.00000 0.00000 0.47431 -0.23738 4 1PZ 0.42469 -0.43707 0.56541 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.05734 0.39984 6 3 C 1S 0.00000 0.00000 0.00000 0.01013 -0.09275 7 1PX 0.00000 0.00000 0.00000 0.08233 0.26689 8 1PY 0.00000 0.00000 0.00000 0.11509 -0.18134 9 1PZ 0.56538 0.55575 -0.42476 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 -0.22268 0.08035 11 5 H 1S 0.00000 0.00000 0.00000 0.09302 -0.24188 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 0.05690 0.39888 22 10 H 1S 0.00000 0.00000 0.00000 -0.09285 -0.24156 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 -0.35048 0.28865 -0.26706 -0.02031 -0.04246 2 1PX 0.16813 0.33672 -0.24020 -0.13490 0.04458 3 1PY -0.14180 -0.07581 -0.02196 0.05828 0.26803 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.45339 -0.01333 0.10111 -0.07475 -0.15506 6 3 C 1S 0.13149 -0.16187 0.12396 0.42378 -0.19469 7 1PX -0.03823 0.42691 -0.36242 0.16691 -0.17636 8 1PY -0.18359 -0.14755 -0.29249 -0.06975 -0.33982 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.06507 0.01305 0.33767 -0.31990 0.46283 11 5 H 1S -0.25969 -0.22125 -0.17352 -0.39207 -0.05091 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 -0.45309 0.02049 0.10178 -0.07150 0.16061 22 10 H 1S 0.25949 0.20809 -0.19035 -0.39109 0.06031 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S -0.30047 0.02227 2 1PX -0.07958 -0.23646 3 1PY -0.24986 0.18602 4 1PZ 0.00000 0.00000 5 2 H 1S 0.33621 -0.21690 6 3 C 1S 0.14500 0.36583 7 1PX -0.15260 0.07806 8 1PY 0.30404 -0.16609 9 1PZ 0.00000 0.00000 10 4 H 1S -0.24475 -0.15234 11 5 H 1S 0.18758 -0.41304 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 0.33443 0.21833 22 10 H 1S 0.18490 0.41370 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10539 2 1PX -0.03993 0.98963 3 1PY 0.05053 -0.04144 1.04016 4 1PZ 0.00000 0.00000 0.00000 0.97856 5 2 H 1S 0.56159 -0.37191 0.71576 0.00000 0.86233 6 3 C 1S 0.32470 0.50571 -0.04413 0.00000 -0.00910 7 1PX -0.51253 -0.60580 0.05637 0.00000 0.02208 8 1PY 0.01399 0.04146 0.12146 0.00000 -0.01241 9 1PZ 0.00000 0.00000 0.00000 0.96612 0.00000 10 4 H 1S -0.01491 -0.00709 0.00820 0.00000 -0.02253 11 5 H 1S 0.00423 -0.01961 0.00251 0.00000 0.08905 12 6 C 1S 0.26361 -0.27153 -0.39143 0.00000 -0.02341 13 1PX 0.31768 -0.20643 -0.39544 0.00000 -0.01939 14 1PY 0.35515 -0.33809 -0.38170 0.00000 -0.01614 15 1PZ 0.00000 0.00000 0.00000 0.25712 0.00000 16 7 C 1S -0.00324 -0.00081 0.01672 0.00000 0.03981 17 1PX -0.01798 0.01237 0.00222 0.00000 -0.01130 18 1PY -0.01239 0.01806 0.02826 0.00000 0.05092 19 1PZ 0.00000 0.00000 0.00000 0.00573 0.00000 20 8 H 1S 0.05299 -0.04307 -0.06704 0.00000 -0.01327 21 9 H 1S -0.02342 0.01119 0.02261 0.00000 -0.01268 22 10 H 1S -0.02033 0.01646 0.02193 0.00000 0.00664 6 7 8 9 10 6 3 C 1S 1.12017 7 1PX 0.06296 1.03717 8 1PY -0.00279 -0.00008 1.14494 9 1PZ 0.00000 0.00000 0.00000 1.02146 10 4 H 1S 0.55661 0.45149 0.67383 0.00000 0.85174 11 5 H 1S 0.55322 0.39172 -0.71186 0.00000 -0.00069 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 0.03980 -0.05215 -0.00086 0.00000 -0.01325 22 10 H 1S 0.00204 -0.00791 -0.00948 0.00000 -0.00268 11 12 13 14 15 11 5 H 1S 0.84849 12 6 C 1S -0.02032 1.10537 13 1PX -0.01751 -0.05848 1.05612 14 1PY -0.02109 0.02707 -0.02551 0.97364 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97861 16 7 C 1S 0.00204 0.32465 0.16060 -0.48158 0.00000 17 1PX 0.00737 -0.13296 0.05986 0.20090 0.00000 18 1PY 0.00990 0.49512 0.21568 -0.54429 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.96613 20 8 H 1S -0.00268 -0.01490 -0.00962 0.00501 0.00000 21 9 H 1S 0.00663 0.56178 -0.78250 0.19525 0.00000 22 10 H 1S 0.03307 0.00421 -0.00700 0.01850 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 -0.00910 0.01720 -0.01859 0.00000 -0.02250 22 10 H 1S 0.55331 0.78343 -0.21523 0.00000 -0.00073 21 22 21 9 H 1S 0.86232 22 10 H 1S 0.08902 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10539 2 1PX 0.00000 0.98963 3 1PY 0.00000 0.00000 1.04016 4 1PZ 0.00000 0.00000 0.00000 0.97856 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86233 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 3 C 1S 1.12017 7 1PX 0.00000 1.03717 8 1PY 0.00000 0.00000 1.14494 9 1PZ 0.00000 0.00000 0.00000 1.02146 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 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 0.84849 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 0.86232 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.10539 2 1PX 0.98963 3 1PY 1.04016 4 1PZ 0.97856 5 2 H 1S 0.86233 6 3 C 1S 1.12017 7 1PX 1.03717 8 1PY 1.14494 9 1PZ 1.02146 10 4 H 1S 0.85174 11 5 H 1S 0.84849 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 0.86232 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113745 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862332 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323735 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851740 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848488 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 C 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 4.323678 0.000000 0.000000 0.000000 8 H 0.000000 0.851738 0.000000 0.000000 9 H 0.000000 0.000000 0.862322 0.000000 10 H 0.000000 0.000000 0.000000 0.848482 Mulliken charges: 1 1 C -0.113745 2 H 0.137668 3 C -0.323735 4 H 0.148260 5 H 0.151512 6 C -0.113740 7 C -0.323678 8 H 0.148262 9 H 0.137678 10 H 0.151518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023923 3 C -0.023963 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035732 -0.000219863 0.000000000 2 1 0.000084073 0.000096483 0.000000000 3 6 -0.000044483 -0.000044463 0.000000000 4 1 -0.000027399 0.000018085 0.000000000 5 1 -0.000006755 0.000019459 0.000000000 6 6 0.000057671 0.000169801 0.000000000 7 6 -0.000223663 0.000033684 0.000000000 8 1 0.000089597 -0.000100018 0.000000000 9 1 -0.000009652 0.000028069 0.000000000 10 1 0.000044880 -0.000001237 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223663 RMS 0.000076528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134244 RMS 0.000049144 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01187 0.02114 0.02114 0.02944 0.02944 Eigenvalues --- 0.02944 0.02944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34255 0.34291 0.35911 0.35917 0.35922 Eigenvalues --- 0.35944 0.35959 0.58256 0.58263 RFO step: Lambda=-2.39598685D-07 EMin= 1.18689432D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020829 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.71D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06902 -0.00012 0.00000 -0.00036 -0.00036 2.06865 R2 2.52342 -0.00008 0.00000 -0.00014 -0.00014 2.52328 R3 2.77445 0.00013 0.00000 0.00036 0.00036 2.77481 R4 2.04170 -0.00003 0.00000 -0.00009 -0.00009 2.04161 R5 2.04220 0.00001 0.00000 0.00004 0.00004 2.04224 R6 2.52348 -0.00009 0.00000 -0.00015 -0.00015 2.52332 R7 2.06843 0.00000 0.00000 0.00001 0.00001 2.06843 R8 2.04212 -0.00013 0.00000 -0.00037 -0.00037 2.04175 R9 2.04204 0.00004 0.00000 0.00012 0.00012 2.04216 A1 2.10115 -0.00002 0.00000 -0.00015 -0.00015 2.10100 A2 1.99498 0.00004 0.00000 0.00025 0.00025 1.99522 A3 2.18706 -0.00002 0.00000 -0.00010 -0.00010 2.18696 A4 2.14752 0.00000 0.00000 -0.00003 -0.00003 2.14749 A5 2.16115 -0.00001 0.00000 -0.00009 -0.00009 2.16107 A6 1.97451 0.00002 0.00000 0.00012 0.00012 1.97463 A7 2.18633 0.00007 0.00000 0.00031 0.00031 2.18664 A8 1.99532 0.00000 0.00000 0.00004 0.00004 1.99536 A9 2.10154 -0.00006 0.00000 -0.00034 -0.00034 2.10119 A10 2.14727 0.00001 0.00000 0.00009 0.00009 2.14735 A11 2.16129 -0.00002 0.00000 -0.00014 -0.00014 2.16115 A12 1.97463 0.00001 0.00000 0.00005 0.00005 1.97468 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.197993D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0949 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3353 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.4682 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0804 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0807 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3354 -DE/DX = -0.0001 ! ! R7 R(6,9) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0806 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3869 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3038 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.3093 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.0438 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.8248 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.1314 -DE/DX = 0.0 ! ! A7 A(1,6,7) 125.2676 -DE/DX = 0.0001 ! ! A8 A(1,6,9) 114.3232 -DE/DX = 0.0 ! ! A9 A(7,6,9) 120.4092 -DE/DX = -0.0001 ! ! A10 A(6,7,8) 123.0292 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8328 -DE/DX = 0.0 ! ! A12 A(8,7,10) 113.138 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,9) 180.0 -DE/DX = 0.0 ! ! D9 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.934967 0.000000 2 1 0 -0.504031 -1.906928 0.000000 3 6 0 1.333532 -0.865617 0.000000 4 1 0 1.968904 -1.739465 0.000000 5 1 0 1.887665 0.062187 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 -1.971891 -0.046672 0.000000 10 1 0 0.499618 1.821078 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094877 0.000000 3 C 1.335334 2.112100 0.000000 4 H 2.126923 2.478599 1.080420 0.000000 5 H 2.134853 3.098003 1.080687 1.803483 0.000000 6 C 1.468178 2.162751 2.490978 3.480758 2.801640 7 C 2.490540 3.405215 3.011024 4.090829 2.813352 8 H 3.480580 4.289066 4.091054 5.170418 3.852189 9 H 2.162735 2.369634 3.405362 4.288987 3.861091 10 H 2.800965 3.860743 2.813137 3.851788 2.240619 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 1.094564 2.112100 2.478719 0.000000 10 H 2.134887 1.080600 1.803665 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 0.000000 0.934967 0.000000 2 1 0 -0.504031 1.906928 0.000000 3 6 0 1.333532 0.865617 0.000000 4 1 0 1.968904 1.739465 0.000000 5 1 0 1.887665 -0.062187 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 -1.971891 0.046672 0.000000 10 1 0 0.499618 -1.821078 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7001728 5.8654889 4.5704351 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C4H6|MDF14|09-Nov-2016|0| |# opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint| |Title Card Required||0,1|C,0.,-0.934967,0.|H,-0.504031,-1.906928,0.|C ,1.333532,-0.865617,0.|H,1.968904,-1.739465,0.|H,1.887665,0.062187,0.| C,-0.90967,0.217442,0.|C,-0.531609,1.498175,0.|H,-1.233784,2.319601,0. |H,-1.971891,-0.046672,0.|H,0.499618,1.821078,0.||Version=EM64W-G09Rev D.01|State=1-A'|HF=0.0469143|RMSD=4.539e-009|RMSF=7.653e-005|Dipole=-0 .0225922,-0.0175976,0.|PG=CS [SG(C4H6)]||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 13:34:06 2016.