Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1240. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\butadienemo.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 1.53851 -0.47774 0.10231 H 1.21362 -1.40416 0.55515 H 2.59589 -0.45806 -0.11735 C -1.53851 -0.47774 -0.10231 H -2.59589 -0.45806 0.11735 H -1.21362 -1.40416 -0.55515 C 0.7194 0.54313 -0.15251 C -0.7194 0.54313 0.15251 H 1.08509 1.46984 -0.60393 H -1.08509 1.46984 0.60393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 estimate D2E/DX2 ! ! R2 R(1,3) 1.0801 estimate D2E/DX2 ! ! R3 R(1,7) 1.3334 estimate D2E/DX2 ! ! R4 R(4,5) 1.0801 estimate D2E/DX2 ! ! R5 R(4,6) 1.0811 estimate D2E/DX2 ! ! R6 R(4,8) 1.3334 estimate D2E/DX2 ! ! R7 R(7,8) 1.4708 estimate D2E/DX2 ! ! R8 R(7,9) 1.0937 estimate D2E/DX2 ! ! R9 R(8,10) 1.0937 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.2641 estimate D2E/DX2 ! ! A2 A(2,1,7) 123.468 estimate D2E/DX2 ! ! A3 A(3,1,7) 123.2665 estimate D2E/DX2 ! ! A4 A(5,4,6) 113.2641 estimate D2E/DX2 ! ! A5 A(5,4,8) 123.2665 estimate D2E/DX2 ! ! A6 A(6,4,8) 123.468 estimate D2E/DX2 ! ! A7 A(1,7,8) 124.1459 estimate D2E/DX2 ! ! A8 A(1,7,9) 121.4769 estimate D2E/DX2 ! ! A9 A(8,7,9) 114.3725 estimate D2E/DX2 ! ! A10 A(4,8,7) 124.1459 estimate D2E/DX2 ! ! A11 A(4,8,10) 121.4769 estimate D2E/DX2 ! ! A12 A(7,8,10) 114.3725 estimate D2E/DX2 ! ! D1 D(2,1,7,8) 0.2795 estimate D2E/DX2 ! ! D2 D(2,1,7,9) 179.4433 estimate D2E/DX2 ! ! D3 D(3,1,7,8) -179.2677 estimate D2E/DX2 ! ! D4 D(3,1,7,9) -0.1038 estimate D2E/DX2 ! ! D5 D(5,4,8,7) -179.2677 estimate D2E/DX2 ! ! D6 D(5,4,8,10) -0.1038 estimate D2E/DX2 ! ! D7 D(6,4,8,7) 0.2796 estimate D2E/DX2 ! ! D8 D(6,4,8,10) 179.4434 estimate D2E/DX2 ! ! D9 D(1,7,8,4) -44.6443 estimate D2E/DX2 ! ! D10 D(1,7,8,10) 136.1386 estimate D2E/DX2 ! ! D11 D(9,7,8,4) 136.1386 estimate D2E/DX2 ! ! D12 D(9,7,8,10) -43.0786 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 1.538512 -0.477736 0.102314 2 1 0 1.213618 -1.404158 0.555152 3 1 0 2.595893 -0.458055 -0.117346 4 6 0 -1.538513 -0.477736 -0.102314 5 1 0 -2.595893 -0.458055 0.117345 6 1 0 -1.213618 -1.404159 -0.555151 7 6 0 0.719400 0.543132 -0.152506 8 6 0 -0.719400 0.543132 0.152506 9 1 0 1.085087 1.469835 -0.603929 10 1 0 -1.085087 1.469835 0.603929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081146 0.000000 3 H 1.080135 1.805007 0.000000 4 C 3.083822 2.977372 4.134480 0.000000 5 H 4.134479 3.949577 5.197088 1.080134 0.000000 6 H 2.977371 2.669129 3.949577 1.081146 1.805006 7 C 1.333435 2.130016 2.127167 2.478480 3.473667 8 C 2.478479 2.773197 3.473667 1.333436 2.127167 9 H 2.120709 3.101584 2.497210 3.305742 4.217417 10 H 3.305741 3.680524 4.217418 2.120709 2.497210 6 7 8 9 10 6 H 0.000000 7 C 2.773197 0.000000 8 C 2.130017 1.470775 0.000000 9 H 3.680525 1.093750 2.164982 0.000000 10 H 3.101585 2.164982 1.093750 2.483662 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136480 -1.535858 -0.477736 2 1 0 -0.581986 -1.200981 -1.404158 3 1 0 0.059626 -2.597860 -0.458055 4 6 0 0.136480 1.535858 -0.477736 5 1 0 -0.059626 2.597860 -0.458055 6 1 0 0.581986 1.200981 -1.404158 7 6 0 0.136480 -0.722612 0.543132 8 6 0 -0.136480 0.722612 0.543132 9 1 0 0.579665 -1.098241 1.469835 10 1 0 -0.579665 1.098241 1.469835 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5167471 5.5937092 4.6171961 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.257910671106 -2.902351662776 -0.902790197534 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 -1.099794525808 -2.269524567574 -2.653473995832 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 0.112677158652 -4.909243740846 -0.865598709653 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 0.257910671106 2.902351662776 -0.902790197534 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 -0.112677158652 4.909243740846 -0.865598709653 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 H6 Shell 6 S 6 bf 12 - 12 1.099794525808 2.269524567574 -2.653473995832 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 C7 Shell 7 SP 6 bf 13 - 16 0.257910700564 -1.365538507059 1.026370904629 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 C8 Shell 8 SP 6 bf 17 - 20 -0.257910700564 1.365538507059 1.026370904629 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 H9 Shell 9 S 6 bf 21 - 21 1.095408067212 -2.075374735443 2.777585707786 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 -1.095408067212 2.075374735443 2.777585707786 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 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6099097818 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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= 12 J= 10 Cut=1.00D-07 Err=3.01D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.464522587061E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41329 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 1 1 C 1S 0.36778 0.47759 0.37315 -0.22772 -0.04128 2 1PX 0.02465 0.02830 -0.02121 0.12063 -0.08698 3 1PY 0.11635 0.02797 -0.10562 0.12690 0.35013 4 1PZ 0.10336 0.09703 -0.13103 0.29614 -0.14087 5 2 H 1S 0.14533 0.17418 0.22756 -0.26517 0.14751 6 3 H 1S 0.12214 0.21093 0.22890 -0.17463 -0.25326 7 4 C 1S 0.36778 -0.47759 0.37315 0.22772 -0.04128 8 1PX -0.02465 0.02830 0.02121 0.12063 0.08698 9 1PY -0.11635 0.02797 0.10562 0.12690 -0.35013 10 1PZ 0.10336 -0.09703 -0.13103 -0.29614 -0.14087 11 5 H 1S 0.12214 -0.21093 0.22890 0.17463 -0.25326 12 6 H 1S 0.14533 -0.17418 0.22756 0.26517 0.14751 13 7 C 1S 0.50842 0.32404 -0.28399 0.30966 0.00226 14 1PX -0.03856 -0.01875 -0.01730 0.12642 -0.11157 15 1PY 0.05507 -0.22596 -0.23213 -0.14876 0.29365 16 1PZ -0.08920 -0.10311 -0.23127 0.13391 -0.30512 17 8 C 1S 0.50842 -0.32404 -0.28399 -0.30966 0.00226 18 1PX 0.03856 -0.01875 0.01730 0.12642 0.11157 19 1PY -0.05507 -0.22596 0.23213 -0.14876 -0.29365 20 1PZ -0.08920 0.10311 -0.23127 -0.13391 -0.30512 21 9 H 1S 0.18138 0.13798 -0.19870 0.27757 -0.26572 22 10 H 1S 0.18138 -0.13798 -0.19870 -0.27757 -0.26572 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41329 1 1 C 1S -0.01892 0.01249 0.01538 -0.00806 0.04587 2 1PX 0.16933 -0.14124 0.08219 0.12061 0.43044 3 1PY 0.15276 0.45158 -0.19418 -0.31359 0.13349 4 1PZ 0.40257 0.07166 0.38435 0.11575 -0.06742 5 2 H 1S -0.27098 0.09232 -0.31060 -0.21711 -0.04648 6 3 H 1S -0.09522 -0.32542 0.17150 0.27260 -0.01838 7 4 C 1S -0.01892 -0.01249 -0.01538 -0.00806 -0.04587 8 1PX -0.16933 -0.14124 0.08219 -0.12061 0.43044 9 1PY -0.15276 0.45158 -0.19418 0.31359 0.13349 10 1PZ 0.40257 -0.07166 -0.38435 0.11575 0.06742 11 5 H 1S -0.09522 0.32542 -0.17150 0.27260 0.01838 12 6 H 1S -0.27098 -0.09232 0.31060 -0.21711 0.04648 13 7 C 1S 0.00864 0.05356 -0.08179 0.05077 -0.02542 14 1PX -0.00703 -0.24895 -0.25127 -0.10237 0.39135 15 1PY -0.31056 -0.03864 -0.05484 0.40299 0.07693 16 1PZ -0.30623 -0.24130 -0.20653 -0.14846 -0.32695 17 8 C 1S 0.00864 -0.05356 0.08179 0.05077 0.02542 18 1PX 0.00703 -0.24895 -0.25127 0.10237 0.39135 19 1PY 0.31056 -0.03864 -0.05484 -0.40299 0.07693 20 1PZ -0.30623 0.24130 0.20653 -0.14846 0.32695 21 9 H 1S -0.11282 -0.17846 -0.25730 -0.23389 -0.14542 22 10 H 1S -0.11282 0.17846 0.25730 -0.23389 0.14542 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01946 0.06357 0.15998 0.19576 1 1 C 1S -0.02272 -0.02401 -0.03307 -0.00370 -0.08191 2 1PX 0.49497 0.48194 -0.41215 -0.02769 -0.09097 3 1PY 0.05964 0.06608 -0.09734 0.13669 -0.01550 4 1PZ -0.23511 -0.23150 0.13233 -0.00095 -0.29738 5 2 H 1S 0.00860 -0.00159 -0.00258 -0.09536 -0.25147 6 3 H 1S 0.01039 0.00734 0.01035 0.21664 0.08793 7 4 C 1S -0.02272 0.02401 -0.03307 0.00370 -0.08191 8 1PX -0.49497 0.48194 0.41215 -0.02769 0.09097 9 1PY -0.05964 0.06608 0.09734 0.13669 0.01550 10 1PZ -0.23511 0.23150 0.13233 0.00095 -0.29738 11 5 H 1S 0.01039 -0.00734 0.01035 -0.21664 0.08793 12 6 H 1S 0.00860 0.00159 -0.00258 0.09536 -0.25147 13 7 C 1S 0.00550 0.00900 0.00691 0.27189 -0.03607 14 1PX 0.41894 -0.41518 0.49492 -0.10872 -0.20239 15 1PY 0.06305 -0.07700 0.08057 0.57863 -0.04082 16 1PZ -0.11080 0.16894 -0.21642 -0.02104 -0.35044 17 8 C 1S 0.00550 -0.00900 0.00691 -0.27189 -0.03607 18 1PX -0.41894 -0.41518 -0.49492 -0.10872 0.20239 19 1PY -0.06305 -0.07700 -0.08057 0.57863 0.04082 20 1PZ -0.11080 -0.16894 -0.21642 0.02104 -0.35044 21 9 H 1S 0.06064 0.04704 0.06013 0.05919 0.39829 22 10 H 1S 0.06064 -0.04704 0.06013 -0.05919 0.39829 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07941 -0.19059 0.09237 -0.17733 0.40689 2 1PX -0.10620 -0.12108 -0.03493 -0.09574 0.05419 3 1PY 0.08212 -0.22406 0.44343 0.37287 -0.12062 4 1PZ -0.18260 -0.36076 0.12671 -0.07851 0.09249 5 2 H 1S -0.30255 -0.13337 -0.13418 -0.08340 -0.15040 6 3 H 1S 0.04517 -0.02352 0.34983 0.45966 -0.39267 7 4 C 1S -0.07941 0.19059 0.09237 0.17733 0.40689 8 1PX -0.10620 -0.12108 0.03493 -0.09574 -0.05419 9 1PY 0.08212 -0.22406 -0.44343 0.37287 0.12062 10 1PZ 0.18260 0.36076 0.12671 0.07851 0.09249 11 5 H 1S -0.04517 0.02352 0.34983 -0.45966 -0.39267 12 6 H 1S 0.30255 0.13337 -0.13418 0.08340 -0.15040 13 7 C 1S -0.24507 0.39092 -0.26629 -0.04289 -0.23230 14 1PX -0.07979 -0.03611 0.04861 0.08342 -0.00431 15 1PY -0.04644 -0.15110 0.17494 -0.22426 0.20542 16 1PZ -0.29875 -0.22510 0.14670 0.12044 0.03881 17 8 C 1S 0.24507 -0.39092 -0.26629 0.04289 -0.23230 18 1PX -0.07979 -0.03611 -0.04861 0.08342 0.00431 19 1PY -0.04644 -0.15110 -0.17494 -0.22426 -0.20542 20 1PZ 0.29875 0.22510 0.14670 -0.12044 0.03881 21 9 H 1S 0.43694 -0.15067 0.10851 -0.14951 0.18413 22 10 H 1S -0.43694 0.15067 0.10851 0.14951 0.18413 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.20236 -0.37801 2 1PX 0.14442 0.06731 3 1PY -0.08115 -0.06812 4 1PZ 0.30168 0.14909 5 2 H 1S 0.42524 0.40843 6 3 H 1S 0.02548 0.16881 7 4 C 1S -0.20236 0.37801 8 1PX -0.14442 0.06731 9 1PY 0.08115 -0.06812 10 1PZ 0.30168 -0.14909 11 5 H 1S 0.02548 -0.16881 12 6 H 1S 0.42524 -0.40843 13 7 C 1S -0.17874 -0.01347 14 1PX -0.10695 -0.08106 15 1PY 0.11431 -0.01917 16 1PZ -0.15714 -0.28328 17 8 C 1S -0.17874 0.01347 18 1PX 0.10695 -0.08106 19 1PY -0.11431 -0.01917 20 1PZ -0.15714 0.28328 21 9 H 1S 0.27924 0.20743 22 10 H 1S 0.27924 -0.20743 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.01078 1.04835 3 1PY -0.03910 -0.02794 1.09769 4 1PZ -0.05131 0.02851 -0.04651 1.06591 5 2 H 1S 0.55355 -0.33504 0.27748 -0.68614 0.84622 6 3 H 1S 0.55678 0.15827 -0.79405 0.04335 -0.00045 7 4 C 1S -0.01058 -0.03194 -0.01206 0.01822 0.00229 8 1PX 0.03194 -0.13902 0.00320 0.09517 -0.00748 9 1PY 0.01206 0.00320 0.00763 0.00260 -0.00940 10 1PZ 0.01822 -0.09517 -0.00260 0.04782 -0.00111 11 5 H 1S 0.00386 0.01006 0.00183 -0.00701 -0.00279 12 6 H 1S 0.00229 0.00748 0.00940 -0.00111 0.01499 13 7 C 1S 0.32543 0.09993 0.32140 0.38953 0.00428 14 1PX -0.10271 0.80126 0.03683 -0.40872 0.00364 15 1PY -0.29826 0.03538 -0.11608 -0.38694 0.01137 16 1PZ -0.39586 -0.41149 -0.39603 -0.19065 0.01452 17 8 C 1S -0.00453 0.01474 -0.01872 0.00049 -0.01915 18 1PX -0.00435 -0.01053 -0.02032 -0.01200 -0.00330 19 1PY 0.01091 0.00352 0.02916 0.00688 0.02856 20 1PZ 0.00784 0.03006 -0.00244 -0.01074 0.00013 21 9 H 1S -0.00798 -0.01330 -0.00436 -0.02165 0.08890 22 10 H 1S 0.03268 0.07129 0.03948 0.00351 0.00638 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00386 1.11920 8 1PX -0.01006 0.01078 1.04835 9 1PY -0.00183 0.03910 -0.02794 1.09769 10 1PZ -0.00701 -0.05131 -0.02851 0.04651 1.06591 11 5 H 1S 0.00861 0.55678 -0.15827 0.79405 0.04335 12 6 H 1S -0.00279 0.55355 0.33504 -0.27748 -0.68614 13 7 C 1S -0.01424 -0.00453 -0.01474 0.01872 0.00049 14 1PX 0.00280 0.00435 -0.01053 -0.02032 0.01200 15 1PY -0.00124 -0.01091 0.00352 0.02916 -0.00688 16 1PZ 0.00992 0.00784 -0.03006 0.00244 -0.01074 17 8 C 1S 0.05261 0.32543 -0.09993 -0.32140 0.38953 18 1PX 0.01599 0.10271 0.80126 0.03683 0.40872 19 1PY -0.07846 0.29826 0.03538 -0.11608 0.38694 20 1PZ -0.00600 -0.39586 0.41149 0.39603 -0.19065 21 9 H 1S -0.02233 0.03268 -0.07129 -0.03948 0.00351 22 10 H 1S -0.01134 -0.00798 0.01330 0.00436 -0.02165 11 12 13 14 15 11 5 H 1S 0.85116 12 6 H 1S -0.00045 0.84622 13 7 C 1S 0.05261 -0.01915 1.10585 14 1PX -0.01599 0.00330 0.02490 0.98975 15 1PY 0.07846 -0.02856 -0.01223 -0.00919 0.97915 16 1PZ -0.00600 0.00013 0.05836 0.03058 -0.02733 17 8 C 1S -0.01424 0.00428 0.26147 -0.09648 0.46307 18 1PX -0.00280 -0.00364 0.09648 0.18865 0.16494 19 1PY 0.00124 -0.01137 -0.46307 0.16494 -0.64472 20 1PZ 0.00992 0.01452 -0.02297 0.01907 -0.02284 21 9 H 1S -0.01134 0.00638 0.56275 0.32181 -0.27993 22 10 H 1S -0.02233 0.08890 -0.02063 -0.01689 -0.02933 16 17 18 19 20 16 1PZ 1.03794 17 8 C 1S -0.02297 1.10585 18 1PX -0.01907 -0.02490 0.98975 19 1PY 0.02284 0.01223 -0.00919 0.97915 20 1PZ 0.09260 0.05836 -0.03058 0.02733 1.03794 21 9 H 1S 0.68019 -0.02063 0.01689 0.02933 0.01343 22 10 H 1S 0.01343 0.56275 -0.32181 0.27993 0.68019 21 22 21 9 H 1S 0.85877 22 10 H 1S -0.00237 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.04835 3 1PY 0.00000 0.00000 1.09769 4 1PZ 0.00000 0.00000 0.00000 1.06591 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 0.85116 7 4 C 1S 0.00000 1.11920 8 1PX 0.00000 0.00000 1.04835 9 1PY 0.00000 0.00000 0.00000 1.09769 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.06591 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 0.85116 12 6 H 1S 0.00000 0.84622 13 7 C 1S 0.00000 0.00000 1.10585 14 1PX 0.00000 0.00000 0.00000 0.98975 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97915 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 1PZ 1.03794 17 8 C 1S 0.00000 1.10585 18 1PX 0.00000 0.00000 0.98975 19 1PY 0.00000 0.00000 0.00000 0.97915 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03794 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 0.85877 22 10 H 1S 0.00000 0.85877 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.04835 3 1PY 1.09769 4 1PZ 1.06591 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.11920 8 1PX 1.04835 9 1PY 1.09769 10 1PZ 1.06591 11 5 H 1S 0.85116 12 6 H 1S 0.84622 13 7 C 1S 1.10585 14 1PX 0.98975 15 1PY 0.97915 16 1PZ 1.03794 17 8 C 1S 1.10585 18 1PX 0.98975 19 1PY 0.97915 20 1PZ 1.03794 21 9 H 1S 0.85877 22 10 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331151 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846222 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331151 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846222 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 7 C 4.112698 0.000000 0.000000 0.000000 8 C 0.000000 4.112698 0.000000 0.000000 9 H 0.000000 0.000000 0.858767 0.000000 10 H 0.000000 0.000000 0.000000 0.858767 Mulliken charges: 1 1 C -0.331151 2 H 0.153778 3 H 0.148838 4 C -0.331151 5 H 0.148838 6 H 0.153778 7 C -0.112698 8 C -0.112698 9 H 0.141233 10 H 0.141233 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028536 4 C -0.028536 7 C 0.028536 8 C 0.028536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1427 Tot= 0.1427 N-N= 7.060990978184D+01 E-N=-1.143403614850D+02 KE=-1.311227299842D+01 Symmetry A KE=-7.239370152110D+00 Symmetry B KE=-5.872902846313D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034296 -1.013607 2 O -0.942002 -0.919934 3 O -0.802811 -0.789236 4 O -0.683149 -0.673605 5 O -0.614197 -0.577682 6 O -0.544815 -0.475376 7 O -0.536738 -0.498309 8 O -0.471862 -0.460890 9 O -0.434971 -0.423343 10 O -0.413286 -0.383713 11 O -0.359013 -0.340440 12 V 0.019457 -0.241440 13 V 0.063571 -0.213490 14 V 0.159979 -0.164507 15 V 0.195758 -0.190158 16 V 0.210837 -0.215647 17 V 0.214464 -0.145264 18 V 0.217532 -0.160788 19 V 0.232865 -0.178384 20 V 0.233337 -0.205464 21 V 0.235907 -0.192384 22 V 0.242621 -0.195028 Total kinetic energy from orbitals=-1.311227299842D+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 0.000008655 -0.000004606 0.000003417 2 1 -0.000014306 0.000007135 -0.000004789 3 1 -0.000011517 0.000014990 -0.000006682 4 6 -0.000008655 -0.000004606 -0.000003417 5 1 0.000011517 0.000014990 0.000006682 6 1 0.000014306 0.000007135 0.000004789 7 6 0.000026562 -0.000021905 0.000022319 8 6 -0.000026562 -0.000021905 -0.000022319 9 1 0.000003243 0.000004387 -0.000009096 10 1 -0.000003243 0.000004387 0.000009096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026562 RMS 0.000013126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025497 RMS 0.000010365 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 --- 0.01153 0.02121 0.02121 0.02969 0.02969 Eigenvalues --- 0.02969 0.02969 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34383 0.34383 0.35648 0.35856 0.35856 Eigenvalues --- 0.35978 0.35978 0.58702 0.58702 RFO step: Lambda=-2.25931416D-08 EMin= 1.15253752D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015883 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.51D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 0.00000 0.00000 -0.00001 -0.00001 2.04306 R2 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R3 2.51983 -0.00003 0.00000 -0.00004 -0.00004 2.51978 R4 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R5 2.04307 0.00000 0.00000 -0.00001 -0.00001 2.04306 R6 2.51983 -0.00003 0.00000 -0.00004 -0.00004 2.51978 R7 2.77936 0.00001 0.00000 0.00003 0.00003 2.77939 R8 2.06689 0.00001 0.00000 0.00002 0.00002 2.06691 R9 2.06689 0.00001 0.00000 0.00002 0.00002 2.06691 A1 1.97683 0.00002 0.00000 0.00014 0.00014 1.97697 A2 2.15492 -0.00001 0.00000 -0.00006 -0.00006 2.15486 A3 2.15141 -0.00001 0.00000 -0.00008 -0.00008 2.15133 A4 1.97683 0.00002 0.00000 0.00014 0.00014 1.97697 A5 2.15141 -0.00001 0.00000 -0.00008 -0.00008 2.15133 A6 2.15492 -0.00001 0.00000 -0.00006 -0.00006 2.15486 A7 2.16675 0.00000 0.00000 0.00000 0.00000 2.16675 A8 2.12017 0.00000 0.00000 -0.00001 -0.00001 2.12016 A9 1.99618 0.00000 0.00000 0.00001 0.00001 1.99619 A10 2.16675 0.00000 0.00000 0.00000 0.00000 2.16675 A11 2.12017 0.00000 0.00000 -0.00001 -0.00001 2.12016 A12 1.99618 0.00000 0.00000 0.00001 0.00001 1.99619 D1 0.00488 0.00000 0.00000 -0.00002 -0.00002 0.00486 D2 3.13188 0.00001 0.00000 0.00027 0.00027 3.13214 D3 -3.12881 -0.00001 0.00000 -0.00021 -0.00021 -3.12903 D4 -0.00181 0.00000 0.00000 0.00007 0.00007 -0.00174 D5 -3.12881 -0.00001 0.00000 -0.00021 -0.00021 -3.12903 D6 -0.00181 0.00000 0.00000 0.00007 0.00007 -0.00174 D7 0.00488 0.00000 0.00000 -0.00002 -0.00002 0.00486 D8 3.13188 0.00001 0.00000 0.00027 0.00027 3.13214 D9 -0.77919 0.00001 0.00000 0.00037 0.00037 -0.77882 D10 2.37607 0.00000 0.00000 0.00010 0.00010 2.37617 D11 2.37607 0.00000 0.00000 0.00010 0.00010 2.37617 D12 -0.75186 0.00000 0.00000 -0.00017 -0.00017 -0.75203 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-1.129659D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0801 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0811 -DE/DX = 0.0 ! ! R6 R(4,8) 1.3334 -DE/DX = 0.0 ! ! R7 R(7,8) 1.4708 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0937 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2641 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.468 -DE/DX = 0.0 ! ! A3 A(3,1,7) 123.2665 -DE/DX = 0.0 ! ! A4 A(5,4,6) 113.2641 -DE/DX = 0.0 ! ! A5 A(5,4,8) 123.2665 -DE/DX = 0.0 ! ! A6 A(6,4,8) 123.468 -DE/DX = 0.0 ! ! A7 A(1,7,8) 124.1459 -DE/DX = 0.0 ! ! A8 A(1,7,9) 121.4769 -DE/DX = 0.0 ! ! A9 A(8,7,9) 114.3725 -DE/DX = 0.0 ! ! A10 A(4,8,7) 124.1459 -DE/DX = 0.0 ! ! A11 A(4,8,10) 121.4769 -DE/DX = 0.0 ! ! A12 A(7,8,10) 114.3725 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) 0.2795 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 179.4433 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) -179.2677 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) -0.1038 -DE/DX = 0.0 ! ! D5 D(5,4,8,7) -179.2677 -DE/DX = 0.0 ! ! D6 D(5,4,8,10) -0.1038 -DE/DX = 0.0 ! ! D7 D(6,4,8,7) 0.2795 -DE/DX = 0.0 ! ! D8 D(6,4,8,10) 179.4433 -DE/DX = 0.0 ! ! D9 D(1,7,8,4) -44.6443 -DE/DX = 0.0 ! ! D10 D(1,7,8,10) 136.1386 -DE/DX = 0.0 ! ! D11 D(9,7,8,4) 136.1386 -DE/DX = 0.0 ! ! D12 D(9,7,8,10) -43.0786 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538512 -0.477736 0.102314 2 1 0 1.213618 -1.404158 0.555152 3 1 0 2.595893 -0.458055 -0.117346 4 6 0 -1.538512 -0.477736 -0.102314 5 1 0 -2.595893 -0.458056 0.117346 6 1 0 -1.213618 -1.404158 -0.555152 7 6 0 0.719400 0.543132 -0.152506 8 6 0 -0.719401 0.543132 0.152506 9 1 0 1.085087 1.469835 -0.603929 10 1 0 -1.085088 1.469835 0.603929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081146 0.000000 3 H 1.080135 1.805007 0.000000 4 C 3.083821 2.977371 4.134479 0.000000 5 H 4.134479 3.949577 5.197088 1.080135 0.000000 6 H 2.977371 2.669129 3.949577 1.081146 1.805007 7 C 1.333435 2.130016 2.127167 2.478479 3.473668 8 C 2.478479 2.773197 3.473668 1.333435 2.127167 9 H 2.120709 3.101584 2.497210 3.305741 4.217418 10 H 3.305741 3.680525 4.217418 2.120709 2.497210 6 7 8 9 10 6 H 0.000000 7 C 2.773197 0.000000 8 C 2.130016 1.470775 0.000000 9 H 3.680525 1.093750 2.164982 0.000000 10 H 3.101584 2.164982 1.093750 2.483662 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359321 -1.499459 -0.477736 2 1 0 -0.169587 -1.323746 -1.404158 3 1 0 0.883161 -2.443861 -0.458055 4 6 0 -0.359321 1.499459 -0.477736 5 1 0 -0.883161 2.443861 -0.458055 6 1 0 0.169587 1.323746 -1.404158 7 6 0 0.359321 -0.641626 0.543132 8 6 0 -0.359321 0.641626 0.543132 9 1 0 0.898995 -0.856711 1.469835 10 1 0 -0.898995 0.856711 1.469835 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5167471 5.5937092 4.6171961 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|C4H6|DK1814|09-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine,pop=full gf print||Title Card Required||0,1|C,1.538512,-0.477736,0.102314|H,1.2136 18,-1.404158,0.555152|H,2.595893,-0.458055,-0.117346|C,-1.5385122986,- 0.4777363267,-0.102314|H,-2.5958933027,-0.4580555512,0.117346|H,-1.213 6181018,-1.4041582577,-0.555152|C,0.7194,0.543132,-0.152506|C,-0.71940 05153,0.5431318472,0.152506|H,1.085087,1.469835,-0.603929|H,-1.0850877 121,1.4698347696,0.603929||Version=EM64W-G09RevD.01|State=1-A|HF=0.046 4523|RMSD=4.755e-009|RMSF=1.313e-005|Dipole=0.,0.0561582,0.|PG=C02 [X( C4H6)]||@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 15:05:44 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\butadienemo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.538512,-0.477736,0.102314 H,0,1.213618,-1.404158,0.555152 H,0,2.595893,-0.458055,-0.117346 C,0,-1.5385122986,-0.4777363267,-0.102314 H,0,-2.5958933027,-0.4580555512,0.117346 H,0,-1.2136181018,-1.4041582577,-0.555152 C,0,0.7194,0.543132,-0.152506 C,0,-0.7194005153,0.5431318472,0.152506 H,0,1.085087,1.469835,-0.603929 H,0,-1.0850877121,1.4698347696,0.603929 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0801 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(4,8) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.4708 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0937 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2641 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.468 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 123.2665 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 113.2641 calculate D2E/DX2 analytically ! ! A5 A(5,4,8) 123.2665 calculate D2E/DX2 analytically ! ! A6 A(6,4,8) 123.468 calculate D2E/DX2 analytically ! ! A7 A(1,7,8) 124.1459 calculate D2E/DX2 analytically ! ! A8 A(1,7,9) 121.4769 calculate D2E/DX2 analytically ! ! A9 A(8,7,9) 114.3725 calculate D2E/DX2 analytically ! ! A10 A(4,8,7) 124.1459 calculate D2E/DX2 analytically ! ! A11 A(4,8,10) 121.4769 calculate D2E/DX2 analytically ! ! A12 A(7,8,10) 114.3725 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) 0.2795 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) 179.4433 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,8) -179.2677 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,9) -0.1038 calculate D2E/DX2 analytically ! ! D5 D(5,4,8,7) -179.2677 calculate D2E/DX2 analytically ! ! D6 D(5,4,8,10) -0.1038 calculate D2E/DX2 analytically ! ! D7 D(6,4,8,7) 0.2795 calculate D2E/DX2 analytically ! ! D8 D(6,4,8,10) 179.4433 calculate D2E/DX2 analytically ! ! D9 D(1,7,8,4) -44.6443 calculate D2E/DX2 analytically ! ! D10 D(1,7,8,10) 136.1386 calculate D2E/DX2 analytically ! ! D11 D(9,7,8,4) 136.1386 calculate D2E/DX2 analytically ! ! D12 D(9,7,8,10) -43.0786 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 1.538512 -0.477736 0.102314 2 1 0 1.213618 -1.404158 0.555152 3 1 0 2.595893 -0.458055 -0.117346 4 6 0 -1.538512 -0.477736 -0.102314 5 1 0 -2.595893 -0.458056 0.117346 6 1 0 -1.213618 -1.404158 -0.555152 7 6 0 0.719400 0.543132 -0.152506 8 6 0 -0.719401 0.543132 0.152506 9 1 0 1.085087 1.469835 -0.603929 10 1 0 -1.085088 1.469835 0.603929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081146 0.000000 3 H 1.080135 1.805007 0.000000 4 C 3.083821 2.977371 4.134479 0.000000 5 H 4.134479 3.949577 5.197088 1.080135 0.000000 6 H 2.977371 2.669129 3.949577 1.081146 1.805007 7 C 1.333435 2.130016 2.127167 2.478479 3.473668 8 C 2.478479 2.773197 3.473668 1.333435 2.127167 9 H 2.120709 3.101584 2.497210 3.305741 4.217418 10 H 3.305741 3.680525 4.217418 2.120709 2.497210 6 7 8 9 10 6 H 0.000000 7 C 2.773197 0.000000 8 C 2.130016 1.470775 0.000000 9 H 3.680525 1.093750 2.164982 0.000000 10 H 3.101584 2.164982 1.093750 2.483662 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359321 -1.499459 -0.477736 2 1 0 -0.169587 -1.323746 -1.404158 3 1 0 0.883161 -2.443861 -0.458055 4 6 0 -0.359321 1.499459 -0.477736 5 1 0 -0.883161 2.443861 -0.458055 6 1 0 0.169587 1.323746 -1.404158 7 6 0 0.359321 -0.641626 0.543132 8 6 0 -0.359321 0.641626 0.543132 9 1 0 0.898995 -0.856711 1.469835 10 1 0 -0.898995 0.856711 1.469835 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5167471 5.5937092 4.6171961 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.679017460504 -2.833566370675 -0.902790013859 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.320473253297 -2.501516870969 -2.653473812156 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 1.668933108567 -4.618228288884 -0.865598525978 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 -0.679017460504 2.833566370675 -0.902790013859 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 -1.668933108567 4.618228288884 -0.865598525978 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 H6 Shell 6 S 6 bf 12 - 12 0.320473253297 2.501516870969 -2.653473812156 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 C7 Shell 7 SP 6 bf 13 - 16 0.679017460504 -1.212496858576 1.026371088304 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 C8 Shell 8 SP 6 bf 17 - 20 -0.679017460504 1.212496858576 1.026371088304 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 H9 Shell 9 S 6 bf 21 - 21 1.698853843577 -1.618948654032 2.777585891461 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 -1.698853843577 1.618948654032 2.777585891461 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 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6099097818 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 1\butadienemo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986921 0.000000 0.000000 -0.161208 Ang= -18.55 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) 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. SCF Done: E(RPM6) = 0.464522587058E-01 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -V/T= 1.0035 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 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=3.61D-01 Max=3.25D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.14D-02 Max=2.39D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=7.12D-03 Max=2.95D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=8.10D-04 Max=3.42D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=7.06D-05 Max=2.69D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=9.03D-06 Max=3.14D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 18 RMS=1.03D-06 Max=3.31D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 10 RMS=1.63D-07 Max=5.99D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 1 RMS=1.55D-08 Max=8.04D-08 NDo= 18 LinEq1: Iter= 9 NonCon= 0 RMS=1.96D-09 Max=9.16D-09 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41329 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 1 1 C 1S 0.36778 0.47759 0.37315 -0.22772 0.04128 2 1PX -0.01365 0.01793 0.01350 0.07398 0.19387 3 1PY 0.11815 0.03552 -0.10688 0.15868 -0.30426 4 1PZ 0.10336 0.09703 -0.13103 0.29614 0.14087 5 2 H 1S 0.14533 0.17418 0.22756 -0.26517 -0.14751 6 3 H 1S 0.12214 0.21093 0.22890 -0.17463 0.25326 7 4 C 1S 0.36778 -0.47759 0.37315 0.22772 0.04128 8 1PX 0.01365 0.01793 -0.01350 0.07398 -0.19387 9 1PY -0.11815 0.03552 0.10688 0.15868 0.30426 10 1PZ 0.10336 -0.09703 -0.13103 -0.29614 0.14087 11 5 H 1S 0.12214 -0.21093 0.22890 0.17463 0.25326 12 6 H 1S 0.14533 -0.17418 0.22756 0.26517 -0.14751 13 7 C 1S 0.50842 0.32404 -0.28399 0.30966 -0.00226 14 1PX -0.05408 0.05413 0.05746 0.16719 0.19921 15 1PY 0.03994 -0.22018 -0.22556 -0.10080 -0.24289 16 1PZ -0.08920 -0.10311 -0.23127 0.13391 0.30512 17 8 C 1S 0.50842 -0.32404 -0.28399 -0.30966 -0.00226 18 1PX 0.05408 0.05413 -0.05746 0.16719 -0.19921 19 1PY -0.03994 -0.22018 0.22556 -0.10080 0.24289 20 1PZ -0.08920 0.10311 -0.23127 -0.13391 0.30512 21 9 H 1S 0.18138 0.13798 -0.19870 0.27757 0.26572 22 10 H 1S 0.18138 -0.13798 -0.19870 -0.27757 0.26572 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41329 1 1 C 1S -0.01892 0.01249 0.01538 -0.00806 0.04587 2 1PX 0.11192 -0.27760 0.13970 0.21413 0.36559 3 1PY 0.19870 0.38316 -0.15793 -0.25891 0.26351 4 1PZ 0.40257 0.07166 0.38435 0.11575 -0.06742 5 2 H 1S -0.27098 0.09232 -0.31060 -0.21711 -0.04648 6 3 H 1S -0.09522 -0.32542 0.17150 0.27260 -0.01838 7 4 C 1S -0.01892 -0.01249 -0.01538 -0.00806 -0.04587 8 1PX -0.11192 -0.27760 0.13970 -0.21413 0.36559 9 1PY -0.19870 0.38316 -0.15793 0.25891 0.26351 10 1PZ 0.40257 -0.07166 -0.38435 0.11575 0.06742 11 5 H 1S -0.09522 0.32542 -0.17150 0.27260 0.01838 12 6 H 1S -0.27098 -0.09232 0.31060 -0.21711 0.04648 13 7 C 1S 0.00864 0.05356 -0.08179 0.05077 -0.02542 14 1PX 0.09216 -0.22371 -0.22076 -0.22528 0.34653 15 1PY -0.29665 -0.11585 -0.13195 0.34947 0.19746 16 1PZ -0.30623 -0.24130 -0.20653 -0.14846 -0.32695 17 8 C 1S 0.00864 -0.05356 0.08179 0.05077 0.02542 18 1PX -0.09216 -0.22371 -0.22076 0.22528 0.34653 19 1PY 0.29665 -0.11585 -0.13195 -0.34947 0.19746 20 1PZ -0.30623 0.24130 0.20653 -0.14846 0.32695 21 9 H 1S -0.11282 -0.17846 -0.25730 -0.23389 -0.14542 22 10 H 1S -0.11282 0.17846 0.25730 -0.23389 0.14542 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01946 0.06357 0.15998 0.19576 1 1 C 1S -0.02272 -0.02401 -0.03307 -0.00370 -0.08191 2 1PX 0.45027 0.43586 -0.35975 -0.06975 -0.08131 3 1PY 0.21404 0.21600 -0.22343 0.12077 -0.04364 4 1PZ -0.23511 -0.23150 0.13233 -0.00095 -0.29738 5 2 H 1S 0.00860 -0.00159 -0.00258 -0.09536 -0.25147 6 3 H 1S 0.01039 0.00734 0.01035 0.21664 0.08793 7 4 C 1S -0.02272 0.02401 -0.03307 0.00370 -0.08191 8 1PX -0.45027 0.43586 0.35975 -0.06975 0.08131 9 1PY -0.21404 0.21600 0.22343 0.12077 0.04364 10 1PZ -0.23511 0.23150 0.13233 0.00095 -0.29738 11 5 H 1S 0.01039 -0.00734 0.01035 -0.21664 0.08793 12 6 H 1S 0.00860 0.00159 -0.00258 0.09536 -0.25147 13 7 C 1S 0.00550 0.00900 0.00691 0.27189 -0.03607 14 1PX 0.37710 -0.36910 0.44356 -0.28719 -0.17888 15 1PY 0.19308 -0.20511 0.23387 0.51396 -0.10310 16 1PZ -0.11080 0.16894 -0.21642 -0.02104 -0.35044 17 8 C 1S 0.00550 -0.00900 0.00691 -0.27189 -0.03607 18 1PX -0.37710 -0.36910 -0.44356 -0.28719 0.17888 19 1PY -0.19308 -0.20511 -0.23387 0.51396 0.10310 20 1PZ -0.11080 -0.16894 -0.21642 0.02104 -0.35044 21 9 H 1S 0.06064 0.04704 0.06013 0.05919 0.39829 22 10 H 1S 0.06064 -0.04704 0.06013 -0.05919 0.39829 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07941 -0.19059 0.09237 -0.17733 0.40689 2 1PX -0.12681 -0.04349 -0.17421 -0.20941 0.08975 3 1PY 0.04406 -0.25094 0.40927 0.32303 -0.09711 4 1PZ -0.18260 -0.36076 0.12671 -0.07851 0.09249 5 2 H 1S -0.30255 -0.13337 -0.13418 -0.08340 -0.15040 6 3 H 1S 0.04517 -0.02352 0.34983 0.45966 -0.39267 7 4 C 1S -0.07941 0.19059 0.09237 0.17733 0.40689 8 1PX -0.12681 -0.04349 0.17421 -0.20941 -0.08975 9 1PY 0.04406 -0.25094 -0.40927 0.32303 0.09711 10 1PZ 0.18260 0.36076 0.12671 0.07851 0.09249 11 5 H 1S -0.04517 0.02352 0.34983 -0.45966 -0.39267 12 6 H 1S 0.30255 0.13337 -0.13418 0.08340 -0.15040 13 7 C 1S -0.24507 0.39092 -0.26629 -0.04289 -0.23230 14 1PX -0.06086 0.01385 -0.00958 0.15045 -0.06945 15 1PY -0.06942 -0.15473 0.18132 -0.18606 0.19338 16 1PZ -0.29875 -0.22510 0.14670 0.12044 0.03881 17 8 C 1S 0.24507 -0.39092 -0.26629 0.04289 -0.23230 18 1PX -0.06086 0.01385 0.00958 0.15045 0.06945 19 1PY -0.06942 -0.15473 -0.18132 -0.18606 -0.19338 20 1PZ 0.29875 0.22510 0.14670 -0.12044 0.03881 21 9 H 1S 0.43694 -0.15067 0.10851 -0.14951 0.18413 22 10 H 1S -0.43694 0.15067 0.10851 0.14951 0.18413 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.20236 -0.37801 2 1PX 0.16274 0.08549 3 1PY -0.03098 -0.04316 4 1PZ 0.30168 0.14909 5 2 H 1S 0.42524 0.40843 6 3 H 1S 0.02548 0.16881 7 4 C 1S -0.20236 0.37801 8 1PX -0.16274 0.08549 9 1PY 0.03098 -0.04316 10 1PZ 0.30168 -0.14909 11 5 H 1S 0.02548 -0.16881 12 6 H 1S 0.42524 -0.40843 13 7 C 1S -0.17874 -0.01347 14 1PX -0.13777 -0.07075 15 1PY 0.07434 -0.04397 16 1PZ -0.15714 -0.28328 17 8 C 1S -0.17874 0.01347 18 1PX 0.13777 -0.07075 19 1PY -0.07434 -0.04397 20 1PZ -0.15714 0.28328 21 9 H 1S 0.27924 0.20743 22 10 H 1S 0.27924 -0.20743 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00223 1.07020 3 1PY -0.04050 -0.03717 1.07584 4 1PZ -0.05131 0.04183 -0.03502 1.06591 5 2 H 1S 0.55355 -0.40592 0.15645 -0.68614 0.84622 6 3 H 1S 0.55678 0.40271 -0.70241 0.04335 -0.00045 7 4 C 1S -0.01058 -0.02644 -0.02160 0.01822 0.00229 8 1PX 0.02644 -0.12610 -0.04169 0.08940 -0.00410 9 1PY 0.02160 -0.04169 -0.00529 0.03274 -0.01130 10 1PZ 0.01822 -0.08940 -0.03274 0.04782 -0.00111 11 5 H 1S 0.00386 0.00895 0.00494 -0.00701 -0.00279 12 6 H 1S 0.00229 0.00410 0.01130 -0.00111 0.01499 13 7 C 1S 0.32543 -0.00753 0.33649 0.38953 0.00428 14 1PX -0.00246 0.68659 0.30625 -0.26435 -0.00017 15 1PY -0.31543 0.30479 -0.00142 -0.49688 0.01193 16 1PZ -0.39586 -0.26409 -0.50638 -0.19065 0.01452 17 8 C 1S -0.00453 0.01993 -0.01306 0.00049 -0.01915 18 1PX -0.00760 -0.00145 -0.03059 -0.01357 -0.01222 19 1PY 0.00896 -0.00675 0.02008 0.00271 0.02603 20 1PZ 0.00784 0.02927 0.00725 -0.01074 0.00013 21 9 H 1S -0.00798 -0.01122 -0.00837 -0.02165 0.08890 22 10 H 1S 0.03268 0.05502 0.06011 0.00351 0.00638 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00386 1.11920 8 1PX -0.00895 -0.00223 1.07020 9 1PY -0.00494 0.04050 -0.03717 1.07584 10 1PZ -0.00701 -0.05131 -0.04183 0.03502 1.06591 11 5 H 1S 0.00861 0.55678 -0.40271 0.70241 0.04335 12 6 H 1S -0.00279 0.55355 0.40592 -0.15645 -0.68614 13 7 C 1S -0.01424 -0.00453 -0.01993 0.01306 0.00049 14 1PX 0.00305 0.00760 -0.00145 -0.03059 0.01357 15 1PY -0.00029 -0.00896 -0.00675 0.02008 -0.00271 16 1PZ 0.00992 0.00784 -0.02927 -0.00725 -0.01074 17 8 C 1S 0.05261 0.32543 0.00753 -0.33649 0.38953 18 1PX 0.04012 0.00246 0.68659 0.30625 0.26435 19 1PY -0.06930 0.31543 0.30479 -0.00142 0.49688 20 1PZ -0.00600 -0.39586 0.26409 0.50638 -0.19065 21 9 H 1S -0.02233 0.03268 -0.05502 -0.06011 0.00351 22 10 H 1S -0.01134 -0.00798 0.01122 0.00837 -0.02165 11 12 13 14 15 11 5 H 1S 0.85116 12 6 H 1S -0.00045 0.84622 13 7 C 1S 0.05261 -0.01915 1.10585 14 1PX -0.04012 0.01222 0.02750 0.99422 15 1PY 0.06930 -0.02603 -0.00368 -0.00413 0.97468 16 1PZ -0.00600 0.00013 0.05836 0.03769 -0.01618 17 8 C 1S -0.01424 0.00428 0.26147 -0.23881 0.40830 18 1PX -0.00305 0.00017 0.23881 0.00476 0.38293 19 1PY 0.00029 -0.01193 -0.40830 0.38293 -0.46084 20 1PZ 0.00992 0.01452 -0.02297 0.02535 -0.01558 21 9 H 1S -0.01134 0.00638 0.56275 0.39416 -0.16298 22 10 H 1S -0.02233 0.08890 -0.02063 -0.00668 -0.03318 16 17 18 19 20 16 1PZ 1.03794 17 8 C 1S -0.02297 1.10585 18 1PX -0.02535 -0.02750 0.99422 19 1PY 0.01558 0.00368 -0.00413 0.97468 20 1PZ 0.09260 0.05836 -0.03769 0.01618 1.03794 21 9 H 1S 0.68019 -0.02063 0.00668 0.03318 0.01343 22 10 H 1S 0.01343 0.56275 -0.39416 0.16298 0.68019 21 22 21 9 H 1S 0.85877 22 10 H 1S -0.00237 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.07020 3 1PY 0.00000 0.00000 1.07584 4 1PZ 0.00000 0.00000 0.00000 1.06591 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 0.85116 7 4 C 1S 0.00000 1.11920 8 1PX 0.00000 0.00000 1.07020 9 1PY 0.00000 0.00000 0.00000 1.07584 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.06591 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 0.85116 12 6 H 1S 0.00000 0.84622 13 7 C 1S 0.00000 0.00000 1.10585 14 1PX 0.00000 0.00000 0.00000 0.99422 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97468 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 1PZ 1.03794 17 8 C 1S 0.00000 1.10585 18 1PX 0.00000 0.00000 0.99422 19 1PY 0.00000 0.00000 0.00000 0.97468 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03794 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 0.85877 22 10 H 1S 0.00000 0.85877 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.07020 3 1PY 1.07584 4 1PZ 1.06591 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.11920 8 1PX 1.07020 9 1PY 1.07584 10 1PZ 1.06591 11 5 H 1S 0.85116 12 6 H 1S 0.84622 13 7 C 1S 1.10585 14 1PX 0.99422 15 1PY 0.97468 16 1PZ 1.03794 17 8 C 1S 1.10585 18 1PX 0.99422 19 1PY 0.97468 20 1PZ 1.03794 21 9 H 1S 0.85877 22 10 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331151 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846222 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331151 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851162 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846222 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 7 C 4.112698 0.000000 0.000000 0.000000 8 C 0.000000 4.112698 0.000000 0.000000 9 H 0.000000 0.000000 0.858767 0.000000 10 H 0.000000 0.000000 0.000000 0.858767 Mulliken charges: 1 1 C -0.331151 2 H 0.153778 3 H 0.148838 4 C -0.331151 5 H 0.148838 6 H 0.153778 7 C -0.112698 8 C -0.112698 9 H 0.141233 10 H 0.141233 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028536 4 C -0.028536 7 C 0.028536 8 C 0.028536 APT charges: 1 1 C -0.427478 2 H 0.168171 3 H 0.195527 4 C -0.427478 5 H 0.195527 6 H 0.168171 7 C -0.085355 8 C -0.085355 9 H 0.149128 10 H 0.149128 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063781 4 C -0.063781 7 C 0.063774 8 C 0.063774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1427 Tot= 0.1427 N-N= 7.060990978184D+01 E-N=-1.143403614822D+02 KE=-1.311227299938D+01 Symmetry A KE=-7.239370152546D+00 Symmetry B KE=-5.872902846834D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034296 -1.013607 2 O -0.942002 -0.919934 3 O -0.802811 -0.789236 4 O -0.683149 -0.673605 5 O -0.614197 -0.577682 6 O -0.544815 -0.475376 7 O -0.536738 -0.498309 8 O -0.471862 -0.460890 9 O -0.434971 -0.423343 10 O -0.413286 -0.383713 11 O -0.359013 -0.340440 12 V 0.019457 -0.241440 13 V 0.063571 -0.213490 14 V 0.159979 -0.164507 15 V 0.195758 -0.190158 16 V 0.210837 -0.215647 17 V 0.214464 -0.145264 18 V 0.217532 -0.160788 19 V 0.232865 -0.178384 20 V 0.233337 -0.205464 21 V 0.235907 -0.192384 22 V 0.242621 -0.195028 Total kinetic energy from orbitals=-1.311227299938D+01 Exact polarizability: 12.854 -8.409 48.586 0.000 0.000 36.597 Approx polarizability: 8.333 -5.257 29.230 0.000 0.000 29.162 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 --- -0.6400 -0.2338 -0.0025 2.2252 2.5648 6.2683 Low frequencies --- 77.8405 282.0032 431.2577 Diagonal vibrational polarizability: 4.7849863 2.6613998 2.9995615 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 B Frequencies -- 77.8401 282.0032 431.2577 Red. masses -- 1.6805 2.2345 1.3836 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7322 7.4248 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 -0.06 -0.08 0.19 -0.05 0.05 -0.03 -0.02 2 1 0.32 0.28 -0.18 -0.33 0.30 0.11 -0.20 -0.35 0.07 3 1 -0.08 0.01 -0.05 0.00 0.23 -0.35 0.45 0.19 -0.02 4 6 -0.05 -0.09 -0.06 0.08 -0.19 -0.05 0.05 -0.03 0.02 5 1 0.08 -0.01 -0.05 0.00 -0.23 -0.35 0.45 0.19 0.02 6 1 -0.32 -0.28 -0.18 0.33 -0.30 0.11 -0.20 -0.35 -0.07 7 6 -0.10 -0.05 0.06 0.07 0.04 0.08 -0.09 0.03 -0.07 8 6 0.10 0.05 0.06 -0.07 -0.04 0.08 -0.09 0.03 0.07 9 1 -0.37 -0.28 0.17 0.24 0.05 -0.04 0.15 0.18 -0.16 10 1 0.37 0.28 0.17 -0.24 -0.05 -0.04 0.15 0.18 0.16 4 5 6 B A A Frequencies -- 601.7682 675.1923 915.3924 Red. masses -- 1.7105 1.3263 1.5076 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8422 0.5700 5.0045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.03 -0.01 0.02 0.02 -0.06 0.11 -0.01 2 1 -0.34 0.17 0.24 0.30 0.25 -0.12 0.13 -0.33 -0.16 3 1 0.24 0.19 -0.38 -0.48 -0.23 0.17 0.11 0.18 0.52 4 6 0.00 0.05 -0.03 0.01 -0.02 0.02 0.06 -0.11 -0.01 5 1 0.24 0.19 0.38 0.48 0.23 0.17 -0.11 -0.18 0.52 6 1 -0.34 0.17 -0.24 -0.30 -0.25 -0.12 -0.13 0.33 -0.16 7 6 0.00 -0.09 0.14 0.10 0.06 -0.02 -0.04 0.07 -0.01 8 6 0.00 -0.09 -0.14 -0.10 -0.06 -0.02 0.04 -0.07 -0.01 9 1 0.06 0.04 0.12 0.05 0.10 0.01 0.03 -0.01 -0.06 10 1 0.06 0.04 -0.12 -0.05 -0.10 0.01 -0.03 0.01 -0.06 7 8 9 B A B Frequencies -- 935.3031 972.9067 1038.6561 Red. masses -- 1.1660 1.3853 1.5466 Frc consts -- 0.6010 0.7726 0.9830 IR Inten -- 28.9693 4.7989 38.6542 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.02 0.01 0.02 -0.07 0.09 -0.03 2 1 0.16 0.20 -0.05 -0.19 -0.06 0.10 0.18 -0.30 -0.20 3 1 -0.20 -0.12 -0.03 0.07 0.06 -0.02 0.15 0.17 0.42 4 6 0.03 0.00 0.00 0.02 -0.01 0.02 -0.07 0.09 0.03 5 1 -0.20 -0.12 0.03 -0.07 -0.06 -0.02 0.15 0.17 -0.42 6 1 0.16 0.20 0.05 0.19 0.06 0.10 0.18 -0.30 0.20 7 6 -0.07 -0.03 0.02 0.09 0.08 -0.05 0.02 -0.07 0.08 8 6 -0.07 -0.03 -0.02 -0.09 -0.08 -0.05 0.02 -0.07 -0.08 9 1 0.45 0.35 -0.19 -0.56 -0.22 0.26 0.25 -0.13 -0.08 10 1 0.45 0.35 0.19 0.56 0.22 0.26 0.25 -0.13 0.08 10 11 12 A B A Frequencies -- 1045.2142 1046.9025 1136.8787 Red. masses -- 1.3421 1.3378 1.6111 Frc consts -- 0.8639 0.8639 1.2269 IR Inten -- 18.1510 134.8431 0.0664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 0.04 0.09 0.06 -0.05 -0.01 -0.02 -0.05 2 1 0.41 0.22 -0.19 -0.40 -0.26 0.18 0.08 -0.25 -0.12 3 1 0.39 0.21 -0.18 -0.38 -0.20 0.21 0.00 -0.04 0.04 4 6 0.10 0.05 0.04 0.09 0.06 0.05 0.01 0.02 -0.05 5 1 -0.39 -0.21 -0.18 -0.38 -0.20 -0.21 0.00 0.04 0.04 6 1 -0.41 -0.22 -0.19 -0.40 -0.26 -0.18 -0.08 0.25 -0.12 7 6 0.03 0.01 -0.01 -0.02 -0.02 0.02 0.12 -0.07 0.06 8 6 -0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.12 0.07 0.06 9 1 0.01 0.03 0.00 -0.03 -0.03 0.02 0.18 -0.58 -0.11 10 1 -0.01 -0.03 0.00 -0.03 -0.03 -0.02 -0.18 0.58 -0.11 13 14 15 B A B Frequencies -- 1259.3206 1285.9176 1328.6328 Red. masses -- 1.1427 1.3863 1.0873 Frc consts -- 1.0677 1.3506 1.1309 IR Inten -- 0.3128 0.2116 10.9289 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.05 0.03 -0.01 0.06 0.00 0.02 0.03 2 1 -0.05 0.19 0.12 -0.08 0.32 0.16 0.17 -0.43 -0.15 3 1 0.02 0.01 0.05 0.03 0.02 0.08 -0.16 -0.08 -0.46 4 6 0.03 0.00 -0.05 -0.03 0.01 0.06 0.00 0.02 -0.03 5 1 0.02 0.01 -0.05 -0.03 -0.02 0.08 -0.16 -0.08 0.46 6 1 -0.05 0.19 -0.12 0.08 -0.32 0.16 0.17 -0.43 0.15 7 6 -0.04 0.03 -0.01 -0.06 0.08 -0.05 -0.01 0.03 0.03 8 6 -0.04 0.03 0.01 0.06 -0.08 -0.05 -0.01 0.03 -0.03 9 1 0.21 -0.56 -0.28 0.16 -0.48 -0.29 0.06 -0.12 -0.04 10 1 0.21 -0.56 0.28 -0.16 0.48 -0.29 0.06 -0.12 0.04 16 17 18 A B A Frequencies -- 1350.5087 1778.3622 1789.4410 Red. masses -- 1.2727 8.4038 9.0929 Frc consts -- 1.3676 15.6591 17.1550 IR Inten -- 24.4692 2.3426 0.9407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.06 0.00 0.25 0.30 0.00 0.25 0.29 2 1 -0.16 0.39 0.12 0.13 -0.07 0.16 0.10 -0.08 0.18 3 1 0.19 0.07 0.49 -0.14 0.17 -0.03 -0.08 0.18 0.01 4 6 0.01 0.03 -0.06 0.00 0.25 -0.30 0.00 -0.25 0.29 5 1 -0.19 -0.07 0.49 -0.14 0.17 0.03 0.08 -0.18 0.01 6 1 0.16 -0.39 0.12 0.13 -0.07 -0.16 -0.10 0.08 0.18 7 6 0.04 -0.07 0.00 0.02 -0.27 -0.33 0.07 -0.37 -0.28 8 6 -0.04 0.07 0.00 0.02 -0.27 0.33 -0.07 0.37 -0.28 9 1 -0.03 0.09 0.06 -0.17 0.19 -0.06 -0.08 -0.04 -0.20 10 1 0.03 -0.09 0.06 -0.17 0.19 0.06 0.08 0.04 -0.20 19 20 21 B A B Frequencies -- 2721.5275 2723.5521 2746.5676 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7146 4.7345 4.8125 IR Inten -- 34.6088 0.0591 73.4955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.03 -0.03 0.03 0.02 -0.02 0.02 2 1 0.21 -0.05 0.38 -0.21 0.05 -0.39 -0.11 0.02 -0.21 3 1 0.18 -0.35 -0.02 -0.20 0.38 0.02 -0.14 0.26 0.01 4 6 -0.03 0.03 0.03 -0.03 0.03 0.03 0.02 -0.02 -0.02 5 1 0.18 -0.35 0.02 0.20 -0.38 0.02 -0.14 0.26 -0.01 6 1 0.21 -0.05 -0.38 0.21 -0.05 -0.39 -0.11 0.02 0.21 7 6 0.01 0.00 0.02 -0.01 0.00 -0.02 0.02 -0.01 0.04 8 6 0.01 0.00 -0.02 0.01 0.00 -0.02 0.02 -0.01 -0.04 9 1 -0.19 0.08 -0.33 0.17 -0.07 0.29 -0.29 0.11 -0.50 10 1 -0.19 0.08 0.33 -0.17 0.07 0.29 -0.29 0.11 0.50 22 23 24 A B A Frequencies -- 2752.6362 2784.5576 2790.5882 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8450 4.8196 4.8381 IR Inten -- 128.2758 140.8928 74.7742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.04 2 1 0.10 -0.02 0.20 0.24 -0.08 0.42 -0.24 0.08 -0.43 3 1 0.12 -0.22 -0.01 -0.24 0.44 -0.01 0.24 -0.44 0.01 4 6 0.02 -0.02 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.04 5 1 -0.12 0.22 -0.01 -0.24 0.44 0.01 -0.24 0.44 0.01 6 1 -0.10 0.02 0.20 0.24 -0.08 -0.42 0.24 -0.08 -0.43 7 6 -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.30 -0.12 0.53 0.02 -0.01 0.04 -0.01 0.00 -0.02 10 1 -0.30 0.12 0.53 0.02 -0.01 -0.04 0.01 0.00 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 -- 83.87612 322.63765 390.87384 X -0.29074 0.00000 0.95680 Y 0.95680 0.00000 0.29074 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.03264 0.26846 0.22159 Rotational constants (GHZ): 21.51675 5.59371 4.61720 Zero-point vibrational energy 206181.9 (Joules/Mol) 49.27866 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.99 405.74 620.48 865.81 971.45 (Kelvin) 1317.04 1345.69 1399.79 1494.39 1503.83 1506.26 1635.71 1811.88 1850.15 1911.60 1943.08 2558.66 2574.60 3915.67 3918.58 3951.69 3960.42 4006.35 4015.03 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051966 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.098419 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 68.245 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.496 Vibrational 50.587 10.206 7.865 Vibration 1 0.599 1.964 3.945 Vibration 2 0.681 1.707 1.521 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.125094D-23 -23.902765 -55.038150 Total V=0 0.165464D+13 12.218704 28.134605 Vib (Bot) 0.435123D-35 -35.361388 -81.422606 Vib (Bot) 1 0.264660D+01 0.422688 0.973276 Vib (Bot) 2 0.681049D+00 -0.166821 -0.384121 Vib (Bot) 3 0.403628D+00 -0.394019 -0.907262 Vib (Bot) 4 0.247684D+00 -0.606103 -1.395603 Vib (V=0) 0.575546D+01 0.760080 1.750149 Vib (V=0) 1 0.319342D+01 0.504256 1.161091 Vib (V=0) 2 0.134488D+01 0.128685 0.296307 Vib (V=0) 3 0.114259D+01 0.057889 0.133293 Vib (V=0) 4 0.105798D+01 0.024479 0.056366 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.184082D+05 4.265011 9.820552 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008655 -0.000004607 0.000003416 2 1 -0.000014306 0.000007135 -0.000004789 3 1 -0.000011518 0.000014989 -0.000006682 4 6 -0.000008655 -0.000004607 -0.000003416 5 1 0.000011518 0.000014989 0.000006682 6 1 0.000014306 0.000007135 0.000004789 7 6 0.000026563 -0.000021904 0.000022320 8 6 -0.000026563 -0.000021904 -0.000022320 9 1 0.000003243 0.000004386 -0.000009096 10 1 -0.000003243 0.000004386 0.000009096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026563 RMS 0.000013126 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025497 RMS 0.000010365 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 --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04658 0.04742 0.08558 0.08610 0.10477 Eigenvalues --- 0.10538 0.10951 0.11244 0.13354 0.14007 Eigenvalues --- 0.26892 0.26925 0.27510 0.27647 0.28096 Eigenvalues --- 0.28163 0.42689 0.77714 0.78877 Angle between quadratic step and forces= 76.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059564 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.39D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R2 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R3 2.51983 -0.00003 0.00000 -0.00001 -0.00001 2.51982 R4 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R5 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R6 2.51983 -0.00003 0.00000 -0.00001 -0.00001 2.51982 R7 2.77936 0.00001 0.00000 0.00002 0.00002 2.77938 R8 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R9 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 A1 1.97683 0.00002 0.00000 0.00024 0.00024 1.97708 A2 2.15492 -0.00001 0.00000 -0.00010 -0.00010 2.15483 A3 2.15141 -0.00001 0.00000 -0.00015 -0.00015 2.15126 A4 1.97683 0.00002 0.00000 0.00024 0.00024 1.97708 A5 2.15141 -0.00001 0.00000 -0.00015 -0.00015 2.15126 A6 2.15492 -0.00001 0.00000 -0.00010 -0.00010 2.15483 A7 2.16675 0.00000 0.00000 0.00004 0.00004 2.16680 A8 2.12017 0.00000 0.00000 -0.00004 -0.00004 2.12013 A9 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A10 2.16675 0.00000 0.00000 0.00004 0.00004 2.16680 A11 2.12017 0.00000 0.00000 -0.00004 -0.00004 2.12013 A12 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 D1 0.00488 0.00000 0.00000 -0.00004 -0.00004 0.00484 D2 3.13188 0.00001 0.00000 0.00016 0.00016 3.13203 D3 -3.12881 -0.00001 0.00000 -0.00012 -0.00012 -3.12893 D4 -0.00181 0.00000 0.00000 0.00007 0.00007 -0.00174 D5 -3.12881 -0.00001 0.00000 -0.00012 -0.00012 -3.12893 D6 -0.00181 0.00000 0.00000 0.00007 0.00007 -0.00174 D7 0.00488 0.00000 0.00000 -0.00004 -0.00004 0.00484 D8 3.13188 0.00001 0.00000 0.00016 0.00016 3.13203 D9 -0.77919 0.00001 0.00000 0.00121 0.00121 -0.77798 D10 2.37607 0.00000 0.00000 0.00103 0.00103 2.37710 D11 2.37607 0.00000 0.00000 0.00103 0.00103 2.37710 D12 -0.75186 0.00000 0.00000 0.00085 0.00085 -0.75101 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001495 0.001800 YES RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-1.453574D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0801 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0811 -DE/DX = 0.0 ! ! R6 R(4,8) 1.3334 -DE/DX = 0.0 ! ! R7 R(7,8) 1.4708 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0937 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2641 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.468 -DE/DX = 0.0 ! ! A3 A(3,1,7) 123.2665 -DE/DX = 0.0 ! ! A4 A(5,4,6) 113.2641 -DE/DX = 0.0 ! ! A5 A(5,4,8) 123.2665 -DE/DX = 0.0 ! ! A6 A(6,4,8) 123.468 -DE/DX = 0.0 ! ! A7 A(1,7,8) 124.1459 -DE/DX = 0.0 ! ! A8 A(1,7,9) 121.4769 -DE/DX = 0.0 ! ! A9 A(8,7,9) 114.3725 -DE/DX = 0.0 ! ! A10 A(4,8,7) 124.1459 -DE/DX = 0.0 ! ! A11 A(4,8,10) 121.4769 -DE/DX = 0.0 ! ! A12 A(7,8,10) 114.3725 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) 0.2795 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 179.4433 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) -179.2677 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) -0.1038 -DE/DX = 0.0 ! ! D5 D(5,4,8,7) -179.2677 -DE/DX = 0.0 ! ! D6 D(5,4,8,10) -0.1038 -DE/DX = 0.0 ! ! D7 D(6,4,8,7) 0.2795 -DE/DX = 0.0 ! ! D8 D(6,4,8,10) 179.4433 -DE/DX = 0.0 ! ! D9 D(1,7,8,4) -44.6443 -DE/DX = 0.0 ! ! D10 D(1,7,8,10) 136.1386 -DE/DX = 0.0 ! ! D11 D(9,7,8,4) 136.1386 -DE/DX = 0.0 ! ! D12 D(9,7,8,10) -43.0786 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RPM6|ZDO|C4H6|DK1814|09-Feb-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.538512,-0.477736,0.102314|H,1.213618,-1.404158 ,0.555152|H,2.595893,-0.458055,-0.117346|C,-1.5385122986,-0.4777363267 ,-0.102314|H,-2.5958933027,-0.4580555512,0.117346|H,-1.2136181018,-1.4 041582577,-0.555152|C,0.7194,0.543132,-0.152506|C,-0.7194005153,0.5431 318472,0.152506|H,1.085087,1.469835,-0.603929|H,-1.0850877121,1.469834 7696,0.603929||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD=5. 048e-010|RMSF=1.313e-005|ZeroPoint=0.0785306|Thermal=0.0834475|Dipole= 0.,0.0561582,0.|DipoleDeriv=-0.5077434,-0.0113482,0.0049761,0.0562778, -0.3632167,-0.0013171,-0.0149779,0.0097801,-0.4114744,0.0822901,0.0412 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 15:05:50 2017.