Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6756. 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 17-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\butadiene_optfreq2_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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 -0.86562 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 -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) 1.0804 estimate D2E/DX2 ! ! R2 R(1,3) 1.0807 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) 113.1314 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.0438 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.8248 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.3869 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.3093 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3038 estimate D2E/DX2 ! ! A7 A(4,6,7) 125.2676 estimate D2E/DX2 ! ! A8 A(4,6,9) 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(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 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 1.333532 -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 -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 1.080420 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 3.405362 4.288987 3.861091 2.162735 2.369634 10 H 2.813137 3.851788 2.240619 2.800965 3.860743 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 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 -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 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 -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=887897. 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) = 0.469143391510E-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 0.17942 -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 -0.01536 -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 -0.11674 -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 0.01013 -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 0.05690 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 0.13149 -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 -0.45309 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 0.14500 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 0.33443 0.21833 22 10 H 1S 0.18490 0.41370 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 0.03980 -0.05215 -0.00086 0.00000 -0.01325 22 10 H 1S 0.00204 -0.00791 -0.00948 0.00000 -0.00268 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 0.00663 -0.02342 0.01119 0.02261 0.00000 22 10 H 1S 0.03307 -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 0.49512 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 -0.01268 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 1.13909 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 1.12017 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 0.86232 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 0.85174 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 0.86232 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 0.851740 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 0.862322 0.000000 10 H 0.000000 0.000000 0.000000 0.848482 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 0.137678 10 H 0.151518 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 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 -0.000044483 -0.000044463 0.000000000 2 1 -0.000027399 0.000018085 0.000000000 3 1 -0.000006755 0.000019459 0.000000000 4 6 0.000035732 -0.000219863 0.000000000 5 1 0.000084073 0.000096483 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 6.78D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04170 -0.00003 0.00000 -0.00009 -0.00009 2.04161 R2 2.04220 0.00001 0.00000 0.00004 0.00004 2.04224 R3 2.52342 -0.00008 0.00000 -0.00014 -0.00014 2.52328 R4 2.06902 -0.00012 0.00000 -0.00036 -0.00036 2.06865 R5 2.77445 0.00013 0.00000 0.00036 0.00036 2.77481 R6 2.52348 -0.00009 0.00000 -0.00015 -0.00015 2.52332 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 1.97451 0.00002 0.00000 0.00012 0.00012 1.97463 A2 2.14752 0.00000 0.00000 -0.00003 -0.00003 2.14749 A3 2.16115 -0.00001 0.00000 -0.00009 -0.00009 2.16107 A4 2.10115 -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 0.00025 0.00025 1.99522 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 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 0.000134 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) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -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) 113.1314 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0438 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8248 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3869 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3093 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3038 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.2676 -DE/DX = 0.0001 ! ! A8 A(4,6,9) 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(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -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 1.333532 -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 -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 1.080420 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 3.405362 4.288987 3.861091 2.162735 2.369634 10 H 2.813137 3.851788 2.240619 2.800965 3.860743 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 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 -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-280|FOpt|RPM6|ZDO|C4H6|ST4215|17-Oct-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,1.333532,-0.865617,0.|H,1.968904,-1. 739465,0.|H,1.887665,0.062187,0.|C,0.,-0.934967,0.|H,-0.504031,-1.9069 28,0.|C,-0.90967,0.217442,0.|C,-0.531609,1.498175,0.|H,-1.233784,2.319 601,0.|H,-1.971891,-0.046672,0.|H,0.499618,1.821078,0.||Version=EM64W- G09RevD.01|State=1-A'|HF=0.0469143|RMSD=4.539e-009|RMSF=7.653e-005|Dip ole=-0.0225922,-0.0175976,0.|PG=CS [SG(C4H6)]||@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 10:21:31 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\butadiene_optfreq2_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. 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,-1.971891,-0.046672,0. H,0,0.499618,1.821078,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0807 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4682 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3354 calculate D2E/DX2 analytically ! ! R7 R(6,9) 1.0946 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0806 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1314 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0438 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.8248 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3869 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.3093 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3038 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 125.2676 calculate D2E/DX2 analytically ! ! A8 A(4,6,9) 114.3232 calculate D2E/DX2 analytically ! ! A9 A(7,6,9) 120.4092 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 123.0292 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.8328 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 113.138 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,9) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) 0.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,6,7,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 -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 1.080420 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 3.405362 4.288987 3.861091 2.162735 2.369634 10 H 2.813137 3.851788 2.240619 2.800965 3.860743 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 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 -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 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 -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 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\butadiene_optfreq2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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. SCF Done: E(RPM6) = 0.469143391509E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871930. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.70D-01 Max=2.76D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.67D-02 Max=3.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.61D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.12D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.16D-04 Max=8.57D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.75D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.20D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.95D-07 Max=9.28D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=3.57D-08 Max=1.09D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=1.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 0.17942 -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 -0.01536 -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 -0.11674 -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 0.01013 -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 0.05690 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 0.13149 -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 -0.45309 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 0.14500 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 0.33443 0.21833 22 10 H 1S 0.18490 0.41370 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 0.03980 -0.05215 -0.00086 0.00000 -0.01325 22 10 H 1S 0.00204 -0.00791 -0.00948 0.00000 -0.00268 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 0.00663 -0.02342 0.01119 0.02261 0.00000 22 10 H 1S 0.03307 -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 0.49512 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 -0.01268 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 1.13909 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 1.12017 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 0.86232 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 0.85174 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 0.86232 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 0.851740 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 0.862322 0.000000 10 H 0.000000 0.000000 0.000000 0.848482 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 0.137678 10 H 0.151518 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 APT charges: 1 1 C -0.417551 2 H 0.198336 3 H 0.158482 4 C -0.088034 5 H 0.148748 6 C -0.088169 7 C -0.417437 8 H 0.198310 9 H 0.148819 10 H 0.158495 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060733 4 C 0.060714 6 C 0.060650 7 C -0.060632 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=-1.145180454435D+02 KE=-1.311495343224D+01 Symmetry A' KE=-1.164027144013D+01 Symmetry A" KE=-1.474681992102D+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=-1.311495343224D+01 Exact polarizability: 44.247 6.684 47.449 0.000 0.000 6.698 Approx polarizability: 31.805 0.123 31.863 0.000 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -82.1426 -0.0276 -0.0075 -0.0015 0.8694 5.7366 Low frequencies --- 13.4993 283.6006 479.6375 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5953442 1.6208927 6.0164360 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- -82.1370 283.6006 479.6375 Red. masses -- 1.5048 2.5512 1.1351 Frc consts -- 0.0060 0.1209 0.1538 IR Inten -- 0.0000 0.5843 7.8991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.09 0.23 0.00 0.00 0.00 0.04 2 1 0.00 0.00 -0.11 -0.13 0.40 0.00 0.00 0.00 0.55 3 1 0.00 0.00 0.46 0.32 0.37 0.00 0.00 0.00 -0.39 4 6 0.00 0.00 -0.13 0.08 -0.06 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 -0.04 -0.11 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 0.08 -0.06 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 -0.08 -0.20 -0.14 0.00 0.00 0.00 0.04 8 1 0.00 0.00 0.11 -0.42 0.04 0.00 0.00 0.00 0.54 9 1 0.00 0.00 0.50 0.09 0.07 0.00 0.00 0.00 0.22 10 1 0.00 0.00 -0.46 -0.29 -0.40 0.00 0.00 0.00 -0.39 4 5 6 A' A" A' Frequencies -- 559.2971 680.9136 910.7886 Red. masses -- 2.3535 1.3050 1.5073 Frc consts -- 0.4338 0.3565 0.7367 IR Inten -- 0.1806 0.0000 4.4367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.00 0.00 0.00 0.01 0.06 0.11 0.00 2 1 0.23 -0.28 0.00 0.00 0.00 0.56 0.50 -0.25 0.00 3 1 -0.45 -0.26 0.00 0.00 0.00 -0.40 -0.35 -0.19 0.00 4 6 -0.07 0.22 0.00 0.00 0.00 -0.12 0.04 0.07 0.00 5 1 -0.13 0.16 0.00 0.00 0.00 -0.12 -0.06 0.01 0.00 6 6 0.23 -0.02 0.00 0.00 0.00 0.12 -0.06 -0.06 0.00 7 6 -0.01 -0.10 0.00 0.00 0.00 -0.01 -0.09 -0.09 0.00 8 1 -0.33 0.15 0.00 0.00 0.00 -0.56 0.36 -0.43 0.00 9 1 0.18 -0.09 0.00 0.00 0.00 0.12 -0.02 0.06 0.00 10 1 -0.15 -0.49 0.00 0.00 0.00 0.40 0.10 0.39 0.00 7 8 9 A" A" A" Frequencies -- 937.8294 985.7056 1042.1073 Red. masses -- 1.1596 1.4432 1.3556 Frc consts -- 0.6009 0.8262 0.8674 IR Inten -- 40.6895 0.0009 0.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 2 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 3 1 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 -0.51 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 5 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 7 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 8 1 0.00 0.00 0.21 0.00 0.00 -0.05 0.00 0.00 0.47 9 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 10 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.50 10 11 12 A' A" A' Frequencies -- 1044.0053 1049.0450 1133.1257 Red. masses -- 1.5816 1.3260 1.7285 Frc consts -- 1.0157 0.8597 1.3076 IR Inten -- 28.3899 157.3104 0.2377 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 0.00 0.00 0.00 0.12 0.07 -0.03 0.00 2 1 0.45 -0.23 0.00 0.00 0.00 -0.47 0.02 0.04 0.00 3 1 -0.36 -0.18 0.00 0.00 0.00 -0.50 0.31 0.15 0.00 4 6 0.01 -0.10 0.00 0.00 0.00 -0.03 0.01 0.17 0.00 5 1 -0.15 -0.18 0.00 0.00 0.00 -0.05 0.45 0.37 0.00 6 6 -0.11 -0.01 0.00 0.00 0.00 -0.03 -0.16 -0.05 0.00 7 6 0.10 0.07 0.00 0.00 0.00 0.12 0.04 -0.06 0.00 8 1 -0.33 0.38 0.00 0.00 0.00 -0.48 -0.04 -0.03 0.00 9 1 -0.14 -0.19 0.00 0.00 0.00 -0.05 -0.26 -0.53 0.00 10 1 -0.09 -0.40 0.00 0.00 0.00 -0.51 -0.07 -0.34 0.00 13 14 15 A' A' A' Frequencies -- 1268.6953 1299.6143 1330.9862 Red. masses -- 1.1185 1.2637 1.1005 Frc consts -- 1.0607 1.2575 1.1486 IR Inten -- 0.5125 0.0143 10.1946 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.02 0.05 0.00 0.05 -0.01 0.00 2 1 0.08 -0.06 0.00 -0.09 0.07 0.00 -0.38 0.30 0.00 3 1 0.24 0.09 0.00 -0.32 -0.14 0.00 -0.38 -0.27 0.00 4 6 0.01 0.04 0.00 -0.01 -0.09 0.00 0.04 0.01 0.00 5 1 -0.58 -0.28 0.00 0.56 0.23 0.00 -0.17 -0.11 0.00 6 6 0.04 0.02 0.00 0.09 0.04 0.00 0.00 0.04 0.00 7 6 -0.05 0.03 0.00 -0.05 0.01 0.00 -0.02 0.04 0.00 8 1 -0.08 0.07 0.00 -0.09 0.07 0.00 0.38 -0.30 0.00 9 1 -0.14 -0.64 0.00 -0.09 -0.59 0.00 -0.06 -0.19 0.00 10 1 0.03 0.26 0.00 0.07 0.34 0.00 -0.17 -0.43 0.00 16 17 18 A' A' A' Frequencies -- 1351.7712 1774.5359 1778.0113 Red. masses -- 1.2924 9.0332 8.1728 Frc consts -- 1.3914 16.7595 15.2226 IR Inten -- 31.9722 0.2038 0.1415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.00 0.37 -0.01 0.00 -0.39 0.02 0.00 2 1 0.41 -0.34 0.00 0.12 0.14 0.00 -0.09 -0.19 0.00 3 1 0.34 0.26 0.00 0.07 -0.20 0.00 -0.07 0.21 0.00 4 6 -0.05 -0.07 0.00 -0.45 -0.10 0.00 0.44 -0.02 0.00 5 1 0.13 0.04 0.00 -0.20 0.10 0.00 -0.13 -0.26 0.00 6 6 0.06 0.07 0.00 -0.02 0.48 0.00 -0.12 0.40 0.00 7 6 -0.04 0.06 0.00 0.10 -0.38 0.00 0.10 -0.35 0.00 8 1 0.43 -0.32 0.00 -0.12 -0.16 0.00 -0.16 -0.12 0.00 9 1 -0.01 -0.14 0.00 -0.16 0.16 0.00 -0.21 -0.20 0.00 10 1 -0.17 -0.39 0.00 0.22 -0.02 0.00 0.21 -0.02 0.00 19 20 21 A' A' A' Frequencies -- 2719.5370 2722.1753 2744.4433 Red. masses -- 1.0797 1.0848 1.0821 Frc consts -- 4.7047 4.7361 4.8022 IR Inten -- 31.9684 1.1071 49.4306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 2 1 -0.25 -0.30 0.00 0.27 0.32 0.00 0.20 0.24 0.00 3 1 0.25 -0.37 0.00 -0.25 0.37 0.00 -0.15 0.21 0.00 4 6 0.01 -0.02 0.00 -0.02 0.01 0.00 0.02 -0.04 0.00 5 1 -0.19 0.36 0.00 0.14 -0.28 0.00 -0.29 0.53 0.00 6 6 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 7 6 0.05 0.01 0.00 0.05 0.01 0.00 -0.03 -0.01 0.00 8 1 -0.23 -0.31 0.00 -0.27 -0.36 0.00 0.18 0.23 0.00 9 1 0.37 -0.09 0.00 0.31 -0.08 0.00 0.55 -0.14 0.00 10 1 -0.40 0.15 0.00 -0.44 0.17 0.00 0.22 -0.09 0.00 22 23 24 A' A' A' Frequencies -- 2753.9491 2782.5332 2789.1033 Red. masses -- 1.0850 1.0552 1.0544 Frc consts -- 4.8483 4.8137 4.8325 IR Inten -- 133.4834 140.4940 74.8509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 2 1 0.14 0.17 0.00 0.29 0.40 0.00 -0.30 -0.42 0.00 3 1 -0.12 0.16 0.00 0.25 -0.41 0.00 -0.26 0.43 0.00 4 6 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.29 0.54 0.00 0.02 -0.04 0.00 -0.01 0.02 0.00 6 6 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.01 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 8 1 -0.14 -0.19 0.00 0.33 0.39 0.00 0.32 0.37 0.00 9 1 -0.64 0.16 0.00 -0.05 0.01 0.00 -0.02 0.01 0.00 10 1 -0.19 0.08 0.00 -0.48 0.15 0.00 -0.46 0.15 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.18484 307.68811 394.87295 X 0.61950 0.78499 0.00000 Y 0.78499 -0.61950 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99345 0.28150 0.21935 Rotational constants (GHZ): 20.70017 5.86549 4.57044 1 imaginary frequencies ignored. Zero-point vibrational energy 205885.8 (Joules/Mol) 49.20788 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 408.04 690.09 804.70 979.68 1310.42 (Kelvin) 1349.33 1418.21 1499.36 1502.09 1509.34 1630.31 1825.37 1869.85 1914.99 1944.89 2553.16 2558.16 3912.80 3916.60 3948.64 3962.31 4003.44 4012.89 Zero-point correction= 0.078418 (Hartree/Particle) Thermal correction to Energy= 0.082534 Thermal correction to Enthalpy= 0.083478 Thermal correction to Gibbs Free Energy= 0.052314 Sum of electronic and zero-point Energies= 0.125332 Sum of electronic and thermal Energies= 0.129448 Sum of electronic and thermal Enthalpies= 0.130392 Sum of electronic and thermal Free Energies= 0.099228 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.791 14.149 65.590 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.187 3.831 Vibration 1 0.682 1.704 1.512 Vibration 2 0.836 1.295 0.711 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.865630D-24 -24.062668 -55.406340 Total V=0 0.101605D+13 12.006914 27.646941 Vib (Bot) 0.150442D-35 -35.822631 -82.484655 Vib (Bot) 1 0.676637D+00 -0.169644 -0.390620 Vib (Bot) 2 0.348802D+00 -0.457421 -1.053250 Vib (Bot) 3 0.278079D+00 -0.555832 -1.279850 Vib (V=0) 0.176584D+01 0.246951 0.568626 Vib (V=0) 1 0.134133D+01 0.127536 0.293663 Vib (V=0) 2 0.110964D+01 0.045183 0.104037 Vib (V=0) 3 0.107213D+01 0.030246 0.069643 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368427D+05 4.566351 10.514412 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044484 -0.000044463 0.000000000 2 1 -0.000027399 0.000018085 0.000000000 3 1 -0.000006755 0.000019459 0.000000000 4 6 0.000035732 -0.000219863 0.000000000 5 1 0.000084073 0.000096483 0.000000000 6 6 0.000057671 0.000169801 0.000000000 7 6 -0.000223662 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 0.000223662 RMS 0.000076528 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000134244 RMS 0.000049144 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04662 0.04663 0.08555 0.08611 0.10520 Eigenvalues --- 0.10523 0.11166 0.11551 0.13748 0.16959 Eigenvalues --- 0.26845 0.26924 0.27681 0.27887 0.28073 Eigenvalues --- 0.28145 0.43071 0.77046 0.78341 Eigenvalue 1 is -9.50D-04 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D3 1 -0.51728 -0.49952 -0.49947 -0.48170 -0.02241 D12 D1 D11 D9 D2 1 -0.02237 -0.01129 -0.01125 0.00758 0.00748 Angle between quadratic step and forces= 29.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018750 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.94D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04170 -0.00003 0.00000 -0.00012 -0.00012 2.04158 R2 2.04220 0.00001 0.00000 0.00007 0.00007 2.04228 R3 2.52342 -0.00008 0.00000 -0.00007 -0.00007 2.52334 R4 2.06902 -0.00012 0.00000 -0.00052 -0.00052 2.06849 R5 2.77445 0.00013 0.00000 0.00030 0.00030 2.77476 R6 2.52348 -0.00009 0.00000 -0.00014 -0.00014 2.52334 R7 2.06843 0.00000 0.00000 0.00007 0.00007 2.06849 R8 2.04212 -0.00013 0.00000 -0.00054 -0.00054 2.04158 R9 2.04204 0.00004 0.00000 0.00024 0.00024 2.04228 A1 1.97451 0.00002 0.00000 0.00017 0.00017 1.97469 A2 2.14752 0.00000 0.00000 -0.00001 -0.00001 2.14751 A3 2.16115 -0.00001 0.00000 -0.00016 -0.00016 2.16099 A4 2.10115 -0.00002 0.00000 0.00001 0.00001 2.10116 A5 2.18706 -0.00002 0.00000 -0.00030 -0.00030 2.18676 A6 1.99498 0.00004 0.00000 0.00029 0.00029 1.99527 A7 2.18633 0.00007 0.00000 0.00043 0.00043 2.18676 A8 1.99532 0.00000 0.00000 -0.00005 -0.00005 1.99527 A9 2.10154 -0.00006 0.00000 -0.00038 -0.00038 2.10116 A10 2.14727 0.00001 0.00000 0.00024 0.00024 2.14751 A11 2.16129 -0.00002 0.00000 -0.00030 -0.00030 2.16099 A12 1.97463 0.00001 0.00000 0.00006 0.00006 1.97469 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 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 0.000134 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000480 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-1.482840D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -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) 113.1314 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0438 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8248 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3869 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3093 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3038 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.2676 -DE/DX = 0.0001 ! ! A8 A(4,6,9) 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(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -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 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C4H6|ST4215|17-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.333532,-0.865617,0.|H,1.968904,-1.739465,0.|H, 1.887665,0.062187,0.|C,0.,-0.934967,0.|H,-0.504031,-1.906928,0.|C,-0.9 0967,0.217442,0.|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-G09RevD.01|S tate=1-A'|HF=0.0469143|RMSD=1.734e-010|RMSF=7.653e-005|ZeroPoint=0.078 4177|Thermal=0.0825336|Dipole=-0.0225922,-0.0175976,0.|DipoleDeriv=-0. 4320418,0.1110402,0.,0.0427004,-0.4186708,0.,0.,0.,-0.4019403,0.194125 9,-0.060701,0.,-0.1300598,0.2276666,0.,0.,0.,0.1732147,0.181632,0.0083 159,0.,0.1265462,0.1009108,0.,0.,0.,0.1929041,-0.1602274,-0.0865074,0. 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 10:21:35 2017.