Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8672. 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 04-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\new attempt\bdmos.ch k 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 1.33353 -0.86561 0. H 1.88767 0.0622 0. H 1.9689 -1.73945 0. C 0. -0.93497 0. H -0.50403 -1.90694 0. C -0.90967 0.21744 0. C -0.53161 1.49817 0. H -1.23378 2.3196 0. H -1.9719 -0.04667 0. H 0.49962 1.82107 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 estimate D2E/DX2 ! ! R2 R(1,3) 1.0804 estimate D2E/DX2 ! ! R3 R(1,4) 1.3353 estimate D2E/DX2 ! ! R4 R(4,5) 1.0949 estimate D2E/DX2 ! ! R5 R(4,6) 1.4682 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) 113.1311 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.8254 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.0435 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.3867 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.3092 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3042 estimate D2E/DX2 ! ! A7 A(4,6,7) 125.2674 estimate D2E/DX2 ! ! A8 A(4,6,9) 114.3236 estimate D2E/DX2 ! ! A9 A(7,6,9) 120.409 estimate D2E/DX2 ! ! A10 A(6,7,8) 123.0298 estimate D2E/DX2 ! ! A11 A(6,7,10) 123.8328 estimate D2E/DX2 ! ! A12 A(8,7,10) 113.1375 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,9) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D9 D(4,6,7,8) 180.0 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 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 1.333533 -0.865609 0.000000 2 1 0 1.887673 0.062197 0.000000 3 1 0 1.968901 -1.739452 0.000000 4 6 0 0.000000 -0.934966 0.000000 5 1 0 -0.504025 -1.906938 0.000000 6 6 0 -0.909671 0.217438 0.000000 7 6 0 -0.531610 1.498170 0.000000 8 1 0 -1.233775 2.319600 0.000000 9 1 0 -1.971896 -0.046673 0.000000 10 1 0 0.499615 1.821072 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080692 0.000000 3 H 1.080414 1.803479 0.000000 4 C 1.335335 2.134864 2.126915 0.000000 5 H 2.112105 3.098017 2.478591 1.094884 0.000000 6 C 2.490975 2.801648 3.480746 1.468174 2.162758 7 C 3.011015 2.813352 4.090813 2.490534 3.405220 8 H 4.091042 3.852182 5.170400 3.480575 4.289074 9 H 3.405366 3.861104 4.288984 2.162739 2.369648 10 H 2.813125 2.240613 3.851770 2.800957 3.860745 6 7 8 9 10 6 C 0.000000 7 C 1.335367 0.000000 8 H 2.127000 1.080640 0.000000 9 H 1.094567 2.112099 2.478724 0.000000 10 H 2.134884 1.080597 1.803655 3.097876 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 1.333533 0.865609 0.000000 2 1 0 1.887673 -0.062197 0.000000 3 1 0 1.968901 1.739452 0.000000 4 6 0 0.000000 0.934966 0.000000 5 1 0 -0.504025 1.906938 0.000000 6 6 0 -0.909671 -0.217438 0.000000 7 6 0 -0.531610 -1.498170 0.000000 8 1 0 -1.233776 -2.319600 0.000000 9 1 0 -1.971896 0.046673 0.000000 10 1 0 0.499615 -1.821072 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7000797 5.8655201 4.5704495 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.520012135802 1.635763750908 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 3.567184662536 -0.117535680208 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 3.720683943765 3.287087490016 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 1.766829935523 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 -0.952468886707 3.603590994143 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 -1.719029449229 -0.410897712485 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 -1.004598129134 -2.831130569463 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 -2.331497955940 -4.383408070266 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 -3.726343701765 0.088200104020 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 0.944134593478 -3.441327264604 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 70.7012474739 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) = 0.469143402131E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 0.16140 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 0.47562 0.36552 0.23641 0.05409 2 1PX -0.15390 -0.09560 0.16603 0.34259 0.11612 3 1PY -0.02163 0.04959 -0.01558 -0.09780 0.37131 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.15103 0.16825 0.23395 0.26253 -0.14145 6 3 H 1S 0.12397 0.21228 0.21779 0.19485 0.26251 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 -0.21571 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 -0.32704 -0.29108 0.30665 -0.01074 13 1PX 0.11100 0.05347 0.05417 -0.21202 -0.43065 14 1PY -0.01476 0.24172 -0.32557 -0.04389 -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 0.12398 -0.21209 0.21792 -0.19437 0.26288 21 9 H 1S 0.17942 -0.14404 -0.20639 0.26411 0.26145 22 10 H 1S 0.15109 -0.16811 0.23413 -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 -0.01536 -0.04076 0.03633 0.00177 0.00000 2 1PX -0.42407 0.27980 -0.23989 -0.10805 0.00000 3 1PY 0.18322 0.41121 0.32922 -0.33288 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43711 5 2 H 1S -0.28158 -0.15374 -0.28776 0.20912 0.00000 6 3 H 1S -0.08501 0.33763 0.11897 -0.27522 0.00000 7 4 C 1S 0.01055 -0.04938 -0.08372 -0.05092 0.00000 8 1PX 0.42948 -0.21748 0.28362 0.14304 0.00000 9 1PY 0.03916 0.18930 -0.21678 0.42455 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55580 11 5 H 1S -0.11682 0.16700 -0.31643 0.23658 0.00000 12 6 C 1S 0.01051 0.04939 0.08347 -0.05122 0.00000 13 1PX 0.06164 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 0.33415 0.37741 0.29713 0.00000 18 1PY 0.36954 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 0.23489 0.00000 22 10 H 1S -0.28189 0.15322 0.28864 0.20793 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35165 0.01102 0.07397 0.16140 0.18989 1 1 C 1S 0.00000 0.00000 0.00000 0.01012 -0.09274 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 0.56539 0.55575 -0.42475 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.09302 -0.24189 6 3 H 1S 0.00000 0.00000 0.00000 -0.22268 0.08035 7 4 C 1S 0.00000 0.00000 0.00000 -0.27624 -0.02286 8 1PX 0.00000 0.00000 0.00000 0.34209 0.32617 9 1PY 0.00000 0.00000 0.00000 0.47430 -0.23739 10 1PZ 0.42469 -0.43707 0.56541 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.05734 0.39986 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 -0.26108 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 0.23844 18 1PY 0.00000 0.00000 0.00000 0.10742 -0.21699 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 -0.09286 -0.24155 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 0.13153 -0.16195 0.12385 0.42375 -0.19469 2 1PX -0.03831 0.42717 -0.36211 0.16693 -0.17641 3 1PY -0.18363 -0.14735 -0.29256 -0.06983 -0.33978 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.25972 -0.22114 -0.17365 -0.39210 -0.05087 6 3 H 1S 0.06512 0.01281 0.33763 -0.31984 0.46282 7 4 C 1S -0.35054 0.28884 -0.26679 -0.02024 -0.04252 8 1PX 0.16806 0.33688 -0.24002 -0.13489 0.04457 9 1PY -0.14181 -0.07580 -0.02198 0.05838 0.26798 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45341 -0.01340 0.10101 -0.07485 -0.15500 12 6 C 1S 0.34874 -0.30708 -0.24780 -0.01936 0.03903 13 1PX -0.17731 -0.15435 -0.02343 -0.08288 0.25465 14 1PY 0.13245 0.32629 0.21472 0.11964 0.10501 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S -0.13041 0.17051 0.11234 0.42766 0.18764 17 1PX -0.16954 -0.22805 0.21835 0.10081 -0.29452 18 1PY -0.07729 0.41002 0.39310 -0.15135 -0.24600 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S -0.06391 0.01101 0.33891 -0.32934 -0.45801 21 9 H 1S -0.45308 0.02042 0.10189 -0.07152 0.16068 22 10 H 1S 0.25944 0.20822 -0.19027 -0.39109 0.06042 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S 0.14509 0.36583 2 1PX -0.15254 0.07806 3 1PY 0.30411 -0.16605 4 1PZ 0.00000 0.00000 5 2 H 1S 0.18755 -0.41301 6 3 H 1S -0.24489 -0.15237 7 4 C 1S -0.30046 0.02226 8 1PX -0.07961 -0.23645 9 1PY -0.24989 0.18599 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33622 -0.21688 12 6 C 1S -0.30141 -0.02349 13 1PX 0.22104 0.23687 14 1PY 0.13490 -0.18628 15 1PZ 0.00000 0.00000 16 7 C 1S 0.14463 -0.36529 17 1PX -0.32705 -0.18090 18 1PY 0.08020 0.03746 19 1PZ 0.00000 0.00000 20 8 H 1S -0.24035 0.15136 21 9 H 1S 0.33438 0.21833 22 10 H 1S 0.18481 0.41373 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 0.55322 0.39172 -0.71186 0.00000 0.84849 6 3 H 1S 0.55661 0.45149 0.67383 0.00000 -0.00069 7 4 C 1S 0.32470 -0.51253 0.01399 0.00000 0.00423 8 1PX 0.50570 -0.60580 0.04146 0.00000 -0.01961 9 1PY -0.04413 0.05637 0.12146 0.00000 0.00251 10 1PZ 0.00000 0.00000 0.00000 0.96612 0.00000 11 5 H 1S -0.00910 0.02208 -0.01241 0.00000 0.08905 12 6 C 1S -0.00325 0.00789 0.02038 0.00000 -0.02032 13 1PX -0.01647 0.02285 0.00476 0.00000 -0.01751 14 1PY -0.00311 0.02058 0.01782 0.00000 -0.02109 15 1PZ 0.00000 0.00000 0.00000 0.00567 0.00000 16 7 C 1S -0.01940 0.00151 0.01461 0.00000 0.00204 17 1PX -0.01385 -0.01165 0.01622 0.00000 0.00737 18 1PY -0.00486 0.00896 -0.00562 0.00000 0.00990 19 1PZ 0.00000 0.00000 0.00000 -0.25713 0.00000 20 8 H 1S 0.00668 0.00274 -0.00470 0.00000 -0.00268 21 9 H 1S 0.03980 -0.05215 -0.00086 0.00000 0.00663 22 10 H 1S 0.00204 -0.00791 -0.00948 0.00000 0.03307 6 7 8 9 10 6 3 H 1S 0.85174 7 4 C 1S -0.01491 1.10540 8 1PX -0.00709 -0.03993 0.98963 9 1PY 0.00820 0.05053 -0.04144 1.04016 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S -0.02253 0.56159 -0.37191 0.71576 0.00000 12 6 C 1S 0.05297 0.26362 -0.27153 -0.39143 0.00000 13 1PX 0.05520 0.31768 -0.20643 -0.39543 0.00000 14 1PY 0.05748 0.35515 -0.33809 -0.38170 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25713 16 7 C 1S 0.00667 -0.00324 -0.00081 0.01672 0.00000 17 1PX 0.00521 -0.01798 0.01237 0.00222 0.00000 18 1PY -0.00158 -0.01239 0.01806 0.02826 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00573 20 8 H 1S 0.00712 0.05299 -0.04307 -0.06704 0.00000 21 9 H 1S -0.01325 -0.02342 0.01119 0.02261 0.00000 22 10 H 1S -0.00268 -0.02033 0.01646 0.02193 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 0.49511 0.21568 -0.54429 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.96612 20 8 H 1S -0.01327 -0.01490 -0.00962 0.00501 0.00000 21 9 H 1S -0.01268 0.56178 -0.78250 0.19525 0.00000 22 10 H 1S 0.00664 0.00421 -0.00700 0.01850 0.00000 16 17 18 19 20 16 7 C 1S 1.12021 17 1PX 0.01739 1.13910 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 -0.00072 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 1.12017 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 0.84849 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 0.85174 7 4 C 1S 0.00000 1.10540 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 1.13910 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 1.12017 2 1PX 1.03717 3 1PY 1.14494 4 1PZ 1.02146 5 2 H 1S 0.84849 6 3 H 1S 0.85174 7 4 C 1S 1.10540 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 1.13910 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 4.323735 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848487 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851741 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113746 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862331 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113739 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 4.323679 0.000000 0.000000 0.000000 8 H 0.000000 0.851738 0.000000 0.000000 9 H 0.000000 0.000000 0.862321 0.000000 10 H 0.000000 0.000000 0.000000 0.848483 Mulliken charges: 1 1 C -0.323735 2 H 0.151513 3 H 0.148259 4 C -0.113746 5 H 0.137669 6 C -0.113739 7 C -0.323679 8 H 0.148262 9 H 0.137679 10 H 0.151517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023964 4 C 0.023924 6 C 0.023940 7 C -0.023899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0574 Y= 0.0447 Z= 0.0000 Tot= 0.0728 N-N= 7.070124747389D+01 E-N=-1.145180902090D+02 KE=-1.311495381643D+01 Symmetry A' KE=-1.164027161268D+01 Symmetry A" KE=-1.474682203749D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034449 -1.014452 2 O -0.940302 -0.917979 3 O -0.809680 -0.795607 4 O -0.676676 -0.666219 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 -0.426603 10 O -0.437413 -0.402459 11 O -0.351650 -0.334882 12 V 0.011023 -0.246715 13 V 0.073969 -0.204906 14 V 0.161396 -0.165040 15 V 0.189890 -0.192094 16 V 0.213408 -0.227250 17 V 0.215584 -0.130087 18 V 0.215894 -0.165430 19 V 0.230049 -0.221704 20 V 0.232683 -0.178907 21 V 0.234018 -0.179146 22 V 0.244742 -0.191804 Total kinetic energy from orbitals=-1.311495381643D+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 -0.000046126 -0.000041468 0.000000000 2 1 -0.000009089 0.000017448 0.000000000 3 1 -0.000025148 0.000015536 0.000000000 4 6 0.000037314 -0.000223037 0.000000000 5 1 0.000085407 0.000099842 0.000000000 6 6 0.000054363 0.000169602 0.000000000 7 6 -0.000222862 0.000034340 0.000000000 8 1 0.000087876 -0.000099213 0.000000000 9 1 -0.000008128 0.000028017 0.000000000 10 1 0.000046394 -0.000001068 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223037 RMS 0.000076735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132514 RMS 0.000049385 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 --- 0.34254 0.34290 0.35911 0.35917 0.35922 Eigenvalues --- 0.35944 0.35960 0.58256 0.58263 RFO step: Lambda=-2.41862736D-07 EMin= 1.18693804D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021241 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.71D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04221 0.00001 0.00000 0.00003 0.00003 2.04224 R2 2.04169 -0.00003 0.00000 -0.00008 -0.00008 2.04161 R3 2.52342 -0.00008 0.00000 -0.00014 -0.00014 2.52328 R4 2.06903 -0.00013 0.00000 -0.00037 -0.00037 2.06866 R5 2.77445 0.00013 0.00000 0.00036 0.00036 2.77481 R6 2.52348 -0.00009 0.00000 -0.00015 -0.00015 2.52333 R7 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 R8 2.04211 -0.00013 0.00000 -0.00037 -0.00037 2.04174 R9 2.04203 0.00004 0.00000 0.00012 0.00012 2.04216 A1 1.97451 0.00002 0.00000 0.00012 0.00012 1.97463 A2 2.16116 -0.00002 0.00000 -0.00009 -0.00009 2.16107 A3 2.14751 0.00000 0.00000 -0.00002 -0.00002 2.14749 A4 2.10114 -0.00002 0.00000 -0.00015 -0.00015 2.10100 A5 2.18706 -0.00002 0.00000 -0.00010 -0.00010 2.18696 A6 1.99498 0.00004 0.00000 0.00024 0.00024 1.99522 A7 2.18633 0.00007 0.00000 0.00031 0.00031 2.18664 A8 1.99532 0.00000 0.00000 0.00003 0.00003 1.99536 A9 2.10153 -0.00006 0.00000 -0.00034 -0.00034 2.10119 A10 2.14727 0.00001 0.00000 0.00008 0.00008 2.14736 A11 2.16129 -0.00002 0.00000 -0.00014 -0.00014 2.16115 A12 1.97462 0.00001 0.00000 0.00005 0.00005 1.97467 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000133 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000544 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-1.209314D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0949 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4682 -DE/DX = 0.0001 ! ! 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) 113.1311 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8254 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0435 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3867 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3092 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3042 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.2674 -DE/DX = 0.0001 ! ! A8 A(4,6,9) 114.3236 -DE/DX = 0.0 ! ! A9 A(7,6,9) 120.409 -DE/DX = -0.0001 ! ! A10 A(6,7,8) 123.0298 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8328 -DE/DX = 0.0 ! ! A12 A(8,7,10) 113.1375 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 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 1.333533 -0.865609 0.000000 2 1 0 1.887673 0.062197 0.000000 3 1 0 1.968901 -1.739452 0.000000 4 6 0 0.000000 -0.934966 0.000000 5 1 0 -0.504025 -1.906938 0.000000 6 6 0 -0.909671 0.217438 0.000000 7 6 0 -0.531610 1.498170 0.000000 8 1 0 -1.233775 2.319600 0.000000 9 1 0 -1.971896 -0.046673 0.000000 10 1 0 0.499615 1.821072 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080692 0.000000 3 H 1.080414 1.803479 0.000000 4 C 1.335335 2.134864 2.126915 0.000000 5 H 2.112105 3.098017 2.478591 1.094884 0.000000 6 C 2.490975 2.801648 3.480746 1.468174 2.162758 7 C 3.011015 2.813352 4.090813 2.490534 3.405220 8 H 4.091042 3.852182 5.170400 3.480575 4.289074 9 H 3.405366 3.861104 4.288984 2.162739 2.369648 10 H 2.813125 2.240613 3.851770 2.800957 3.860745 6 7 8 9 10 6 C 0.000000 7 C 1.335367 0.000000 8 H 2.127000 1.080640 0.000000 9 H 1.094567 2.112099 2.478724 0.000000 10 H 2.134884 1.080597 1.803655 3.097876 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 1.333533 0.865609 0.000000 2 1 0 1.887673 -0.062197 0.000000 3 1 0 1.968901 1.739452 0.000000 4 6 0 0.000000 0.934966 0.000000 5 1 0 -0.504025 1.906938 0.000000 6 6 0 -0.909671 -0.217438 0.000000 7 6 0 -0.531610 -1.498170 0.000000 8 1 0 -1.233776 -2.319600 0.000000 9 1 0 -1.971896 0.046673 0.000000 10 1 0 0.499615 -1.821072 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7000797 5.8655201 4.5704495 1|1| IMPERIAL COLLEGE-CHWS-134|FOpt|RPM6|ZDO|C4H6|EFR114|04-Nov-2016|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ||Title Card Required||0,1|C,1.333533,-0.865609,0.|H,1.887673,0.062197 ,0.|H,1.968901,-1.739452,0.|C,0.,-0.934966,0.|H,-0.504025,-1.906938,0. |C,-0.909671,0.217438,0.|C,-0.53161,1.49817,0.|H,-1.233775,2.3196,0.|H ,-1.971896,-0.046673,0.|H,0.499615,1.821072,0.||Version=EM64W-G09RevD. 01|State=1-A'|HF=0.0469143|RMSD=4.713e-009|RMSF=7.673e-005|Dipole=-0.0 225916,-0.0175992,0.|PG=CS [SG(C4H6)]||@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. 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 Fri Nov 04 01:41:33 2016.