Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6384. 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 29-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lh3614\Desktop\ex1\NOV29 HLY ex1 preoptimized fragment .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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; ----------------------------------- NOV24 HLY ex1 preoptimized fragment ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.44815 0.35738 0. C -1.77055 1.53101 0. C -0.23055 1.53101 0. C 0.44705 0.35738 0. H 0.30445 2.45766 0. H -2.30555 2.45766 0. H -1.91315 -0.56927 0. H 1.51705 0.35738 0. H -3.51815 0.35738 0. H -0.08795 -0.56927 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,7) 1.07 estimate D2E/DX2 ! ! R3 R(1,9) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3552 estimate D2E/DX2 ! ! R7 R(3,5) 1.07 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,5) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(8,4,10) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(9,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,3,5) 180.0 estimate D2E/DX2 ! ! D7 D(6,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(6,2,3,5) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,8) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,10) 0.0 estimate D2E/DX2 ! ! D11 D(5,3,4,8) 0.0 estimate D2E/DX2 ! ! D12 D(5,3,4,10) 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 -2.448146 0.357377 0.000000 2 6 0 -1.770546 1.531014 0.000000 3 6 0 -0.230546 1.531014 0.000000 4 6 0 0.447054 0.357377 0.000000 5 1 0 0.304454 2.457662 0.000000 6 1 0 -2.305546 2.457662 0.000000 7 1 0 -1.913146 -0.569270 0.000000 8 1 0 1.517054 0.357377 0.000000 9 1 0 -3.518146 0.357377 0.000000 10 1 0 -0.087946 -0.569270 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 2.509019 1.540000 0.000000 4 C 2.895200 2.509019 1.355200 0.000000 5 H 3.462370 2.272510 1.070000 2.105120 0.000000 6 H 2.105120 1.070000 2.272510 3.462370 2.610000 7 H 1.070000 2.105120 2.691159 2.535590 3.752342 8 H 3.965200 3.490808 2.105120 1.070000 2.425200 9 H 1.070000 2.105120 3.490808 3.965200 4.361590 10 H 2.535590 2.691159 2.105120 1.070000 3.052261 6 7 8 9 10 6 H 0.000000 7 H 3.052261 0.000000 8 H 4.361590 3.553160 0.000000 9 H 2.425200 1.853294 5.035200 0.000000 10 H 3.752342 1.825200 1.853294 3.553160 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.447600 -0.547698 2 6 0 0.000000 0.770000 0.625940 3 6 0 0.000000 -0.770000 0.625940 4 6 0 0.000000 -1.447600 -0.547698 5 1 0 0.000000 -1.305000 1.552587 6 1 0 0.000000 1.305000 1.552587 7 1 0 0.000000 0.912600 -1.474345 8 1 0 0.000000 -2.517600 -0.547698 9 1 0 0.000000 2.517600 -0.547698 10 1 0 0.000000 -0.912600 -1.474345 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204519 6.1325016 4.6432668 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 2.735567549965 -1.034998384491 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 C2 Shell 2 SP 6 bf 5 - 8 0.000000000000 1.455089122322 1.182855296561 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 C3 Shell 3 SP 6 bf 9 - 12 0.000000000000 -1.455089122322 1.182855296561 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 C4 Shell 4 SP 6 bf 13 - 16 0.000000000000 -2.735567549965 -1.034998384491 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 17 - 17 0.000000000000 -2.466092603416 2.933964707469 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 18 - 18 0.000000000000 2.466092603416 2.933964707469 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 H7 Shell 7 S 6 bf 19 - 19 0.000000000000 1.724564068871 -2.786107795399 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 H8 Shell 8 S 6 bf 20 - 20 0.000000000000 -4.757574512153 -1.034998384491 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.000000000000 4.757574512153 -1.034998384491 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 0.000000000000 -1.724564068871 -2.786107795399 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 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7741855343 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=4.40D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.558669215034E-01 A.U. after 12 cycles NFock= 11 Conv=0.14D-08 -V/T= 1.0043 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.03039 -0.93471 -0.79724 -0.67835 -0.62927 Alpha occ. eigenvalues -- -0.54396 -0.52106 -0.46237 -0.44610 -0.42804 Alpha occ. eigenvalues -- -0.35268 Alpha virt. eigenvalues -- 0.01112 0.06528 0.14705 0.18984 0.20944 Alpha virt. eigenvalues -- 0.21605 0.21832 0.22617 0.23490 0.23693 Alpha virt. eigenvalues -- 0.24999 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -1.03039 -0.93471 -0.79724 -0.67835 -0.62927 1 1 C 1S 0.39597 0.46817 -0.33395 -0.26118 0.07229 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY -0.10439 -0.00415 -0.07279 -0.09969 0.38426 4 1PZ 0.10468 0.11567 0.17470 0.30167 0.14317 5 2 C 1S 0.47529 0.33691 0.33602 0.31117 -0.01622 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY -0.04119 0.20978 -0.17647 0.16068 0.34005 8 1PZ -0.11645 -0.11056 0.24000 0.16650 0.22311 9 3 C 1S 0.47529 -0.33691 0.33602 -0.31117 -0.01622 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.04119 0.20978 0.17647 0.16068 -0.34005 12 1PZ -0.11645 0.11056 0.24000 -0.16650 0.22311 13 4 C 1S 0.39597 -0.46817 -0.33395 0.26118 0.07229 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.10439 -0.00415 0.07279 -0.09969 -0.38426 16 1PZ 0.10468 -0.11567 0.17470 -0.30167 0.14317 17 5 H 1S 0.16813 -0.16076 0.22989 -0.29158 0.22585 18 6 H 1S 0.16813 0.16076 0.22989 0.29158 0.22585 19 7 H 1S 0.18156 0.15692 -0.24146 -0.23909 -0.17791 20 8 H 1S 0.13769 -0.21729 -0.19966 0.19569 0.27981 21 9 H 1S 0.13769 0.21729 -0.19966 -0.19569 0.27981 22 10 H 1S 0.18156 -0.15692 -0.24146 0.23909 -0.17791 6 7 8 9 10 (A1)--O (B2)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -0.54396 -0.52106 -0.46237 -0.44610 -0.42804 1 1 C 1S -0.00949 -0.04434 0.00810 -0.00802 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.44666 3 1PY -0.08468 0.49705 0.14779 -0.32149 0.00000 4 1PZ 0.44050 -0.03325 0.41555 -0.04025 0.00000 5 2 C 1S 0.00293 -0.06388 -0.06288 -0.06063 0.00000 6 1PX 0.00000 0.00000 0.00000 0.00000 0.54818 7 1PY 0.20033 0.02177 0.00413 0.47763 0.00000 8 1PZ -0.38497 0.29190 -0.34172 0.09645 0.00000 9 3 C 1S 0.00293 0.06388 0.06288 -0.06063 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.54818 11 1PY -0.20033 0.02177 0.00413 -0.47763 0.00000 12 1PZ -0.38497 -0.29190 0.34172 0.09645 0.00000 13 4 C 1S -0.00949 0.04434 -0.00810 -0.00802 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.44666 15 1PY 0.08468 0.49705 0.14779 0.32149 0.00000 16 1PZ 0.44050 0.03325 -0.41555 -0.04025 0.00000 17 5 H 1S -0.17497 -0.16006 0.28442 0.22641 0.00000 18 6 H 1S -0.17497 0.16006 -0.28442 0.22641 0.00000 19 7 H 1S -0.27229 -0.14612 -0.30195 0.17738 0.00000 20 8 H 1S -0.07487 -0.33637 -0.11228 -0.26669 0.00000 21 9 H 1S -0.07487 0.33637 0.11228 -0.26669 0.00000 22 10 H 1S -0.27229 0.14612 0.30195 0.17738 0.00000 11 12 13 14 15 (A2)--O (B1)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- -0.35268 0.01112 0.06528 0.14705 0.18984 1 1 C 1S 0.00000 0.00000 0.00000 0.01229 0.08294 2 1PX 0.56080 0.54818 -0.43069 0.00000 0.00000 3 1PY 0.00000 0.00000 0.00000 0.08560 -0.07306 4 1PZ 0.00000 0.00000 0.00000 -0.01261 0.40019 5 2 C 1S 0.00000 0.00000 0.00000 -0.31993 -0.06674 6 1PX 0.43069 -0.44666 0.56080 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.59481 -0.04832 8 1PZ 0.00000 0.00000 0.00000 -0.03962 0.40781 9 3 C 1S 0.00000 0.00000 0.00000 0.31993 -0.06674 10 1PX -0.43069 -0.44666 -0.56080 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.59481 0.04832 12 1PZ 0.00000 0.00000 0.00000 0.03962 0.40781 13 4 C 1S 0.00000 0.00000 0.00000 -0.01229 0.08294 14 1PX -0.56080 0.54818 0.43069 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.08560 0.07306 16 1PZ 0.00000 0.00000 0.00000 0.01261 0.40019 17 5 H 1S 0.00000 0.00000 0.00000 -0.02097 -0.30478 18 6 H 1S 0.00000 0.00000 0.00000 0.02097 -0.30478 19 7 H 1S 0.00000 0.00000 0.00000 0.05961 0.24816 20 8 H 1S 0.00000 0.00000 0.00000 0.17507 0.00761 21 9 H 1S 0.00000 0.00000 0.00000 -0.17507 0.00761 22 10 H 1S 0.00000 0.00000 0.00000 -0.05961 0.24816 16 17 18 19 20 (B2)--V (A1)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 0.20944 0.21605 0.21832 0.22617 0.23490 1 1 C 1S -0.17563 -0.14385 -0.01758 0.41769 0.26924 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.24026 0.40756 0.12608 0.03521 0.33981 4 1PZ -0.37786 -0.06096 0.19781 -0.16108 0.06804 5 2 C 1S 0.38095 0.28518 0.18123 0.03031 -0.03370 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.13513 0.17367 0.06310 0.00625 -0.22170 8 1PZ -0.25717 -0.08103 0.34688 0.18984 -0.04723 9 3 C 1S -0.38095 0.28518 -0.18123 0.03031 0.03370 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.13513 -0.17367 0.06310 -0.00625 -0.22170 12 1PZ 0.25717 -0.08103 -0.34688 0.18984 0.04723 13 4 C 1S 0.17563 -0.14385 0.01758 0.41769 -0.26924 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.24026 -0.40756 0.12608 -0.03521 0.33981 16 1PZ 0.37786 -0.06096 -0.19781 -0.16108 -0.06804 17 5 H 1S 0.15160 -0.22196 0.44340 -0.15872 -0.15128 18 6 H 1S -0.15160 -0.22196 -0.44340 -0.15872 0.15128 19 7 H 1S -0.08565 0.24619 0.28220 -0.35688 0.00301 20 8 H 1S 0.09382 -0.28558 0.10617 -0.32985 0.48166 21 9 H 1S -0.09382 -0.28558 -0.10617 -0.32985 -0.48166 22 10 H 1S 0.08565 0.24619 -0.28220 -0.35688 -0.00301 21 22 (A1)--V (B2)--V Eigenvalues -- 0.23693 0.24999 1 1 C 1S 0.15580 -0.32676 2 1PX 0.00000 0.00000 3 1PY 0.23009 0.15725 4 1PZ 0.22925 0.18745 5 2 C 1S -0.26559 -0.01322 6 1PX 0.00000 0.00000 7 1PY -0.22523 -0.06704 8 1PZ -0.11246 -0.26041 9 3 C 1S -0.26559 0.01322 10 1PX 0.00000 0.00000 11 1PY 0.22523 -0.06704 12 1PZ -0.11246 0.26041 13 4 C 1S 0.15580 0.32676 14 1PX 0.00000 0.00000 15 1PY -0.23009 0.15725 16 1PZ 0.22925 -0.18745 17 5 H 1S 0.34445 -0.19927 18 6 H 1S 0.34445 0.19927 19 7 H 1S 0.14805 0.46385 20 8 H 1S -0.30943 -0.07757 21 9 H 1S -0.30943 0.07757 22 10 H 1S 0.14805 -0.46385 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12625 2 1PX 0.00000 1.02801 3 1PY 0.03477 0.00000 1.10646 4 1PZ -0.06039 0.00000 0.04267 1.07160 5 2 C 1S 0.30811 0.00000 -0.26905 0.43739 1.12224 6 1PX 0.00000 0.97277 0.00000 0.00000 0.00000 7 1PY 0.23357 0.00000 -0.05633 0.31259 0.01253 8 1PZ -0.43641 0.00000 0.32091 -0.45210 0.06420 9 3 C 1S -0.00700 0.00000 0.02480 0.00206 0.24879 10 1PX 0.00000 0.00662 0.00000 0.00000 0.00000 11 1PY -0.01231 0.00000 0.03450 -0.01767 0.46358 12 1PZ 0.00742 0.00000 0.00713 0.00498 -0.00540 13 4 C 1S -0.03147 0.00000 0.02176 0.01880 -0.00700 14 1PX 0.00000 -0.23000 0.00000 0.00000 0.00000 15 1PY -0.02176 0.00000 0.00895 0.01465 -0.02480 16 1PZ 0.01880 0.00000 -0.01465 -0.04107 0.00206 17 5 H 1S 0.03254 0.00000 -0.02652 0.04173 -0.02659 18 6 H 1S -0.00864 0.00000 0.00464 -0.02609 0.58361 19 7 H 1S 0.56154 0.00000 -0.39554 -0.70064 0.00657 20 8 H 1S 0.01087 0.00000 -0.00527 -0.00845 0.05200 21 9 H 1S 0.56622 0.00000 0.80429 -0.00216 -0.01293 22 10 H 1S 0.00177 0.00000 -0.01928 -0.00228 -0.02060 6 7 8 9 10 6 1PX 0.97199 7 1PY 0.00000 0.97411 8 1PZ 0.00000 0.03152 1.04072 9 3 C 1S 0.00000 -0.46358 -0.00540 1.12224 10 1PX 0.23000 0.00000 0.00000 0.00000 0.97199 11 1PY 0.00000 -0.69283 0.00248 -0.01253 0.00000 12 1PZ 0.00000 -0.00248 0.07304 0.06420 0.00000 13 4 C 1S 0.00000 0.01231 0.00742 0.30811 0.00000 14 1PX 0.00662 0.00000 0.00000 0.00000 0.97277 15 1PY 0.00000 0.03450 -0.00713 0.26905 0.00000 16 1PZ 0.00000 0.01767 0.00498 0.43739 0.00000 17 5 H 1S 0.00000 0.03902 0.00098 0.58361 0.00000 18 6 H 1S 0.00000 0.37057 0.69973 -0.02659 0.00000 19 7 H 1S 0.00000 -0.01023 0.01304 -0.02060 0.00000 20 8 H 1S 0.00000 -0.07919 -0.00328 -0.01293 0.00000 21 9 H 1S 0.00000 0.00852 0.00958 0.05200 0.00000 22 10 H 1S 0.00000 0.02947 -0.00046 0.00657 0.00000 11 12 13 14 15 11 1PY 0.97411 12 1PZ -0.03152 1.04072 13 4 C 1S -0.23357 -0.43641 1.12625 14 1PX 0.00000 0.00000 0.00000 1.02801 15 1PY -0.05633 -0.32091 -0.03477 0.00000 1.10646 16 1PZ -0.31259 -0.45210 -0.06039 0.00000 -0.04267 17 5 H 1S -0.37057 0.69973 -0.00864 0.00000 -0.00464 18 6 H 1S -0.03902 0.00098 0.03254 0.00000 0.02652 19 7 H 1S -0.02947 -0.00046 0.00177 0.00000 0.01928 20 8 H 1S -0.00852 0.00958 0.56622 0.00000 -0.80429 21 9 H 1S 0.07919 -0.00328 0.01087 0.00000 0.00527 22 10 H 1S 0.01023 0.01304 0.56154 0.00000 0.39554 16 17 18 19 20 16 1PZ 1.07160 17 5 H 1S -0.02609 0.86277 18 6 H 1S 0.04173 -0.00675 0.86277 19 7 H 1S -0.00228 0.00927 0.08129 0.84567 20 8 H 1S -0.00216 -0.01411 -0.01323 -0.00265 0.85020 21 9 H 1S -0.00845 -0.01323 -0.01411 -0.01131 0.00516 22 10 H 1S -0.70064 0.08129 0.00927 0.06843 -0.01131 21 22 21 9 H 1S 0.85020 22 10 H 1S -0.00265 0.84567 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12625 2 1PX 0.00000 1.02801 3 1PY 0.00000 0.00000 1.10646 4 1PZ 0.00000 0.00000 0.00000 1.07160 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12224 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PX 0.97199 7 1PY 0.00000 0.97411 8 1PZ 0.00000 0.00000 1.04072 9 3 C 1S 0.00000 0.00000 0.00000 1.12224 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97199 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PY 0.97411 12 1PZ 0.00000 1.04072 13 4 C 1S 0.00000 0.00000 1.12625 14 1PX 0.00000 0.00000 0.00000 1.02801 15 1PY 0.00000 0.00000 0.00000 0.00000 1.10646 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PZ 1.07160 17 5 H 1S 0.00000 0.86277 18 6 H 1S 0.00000 0.00000 0.86277 19 7 H 1S 0.00000 0.00000 0.00000 0.84567 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85020 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 0.85020 22 10 H 1S 0.00000 0.84567 Gross orbital populations: 1 1 1 C 1S 1.12625 2 1PX 1.02801 3 1PY 1.10646 4 1PZ 1.07160 5 2 C 1S 1.12224 6 1PX 0.97199 7 1PY 0.97411 8 1PZ 1.04072 9 3 C 1S 1.12224 10 1PX 0.97199 11 1PY 0.97411 12 1PZ 1.04072 13 4 C 1S 1.12625 14 1PX 1.02801 15 1PY 1.10646 16 1PZ 1.07160 17 5 H 1S 0.86277 18 6 H 1S 0.86277 19 7 H 1S 0.84567 20 8 H 1S 0.85020 21 9 H 1S 0.85020 22 10 H 1S 0.84567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.332310 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.109057 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.109057 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.332310 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862765 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862765 7 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.845667 0.000000 0.000000 0.000000 8 H 0.000000 0.850201 0.000000 0.000000 9 H 0.000000 0.000000 0.850201 0.000000 10 H 0.000000 0.000000 0.000000 0.845667 Mulliken charges: 1 1 C -0.332310 2 C -0.109057 3 C -0.109057 4 C -0.332310 5 H 0.137235 6 H 0.137235 7 H 0.154333 8 H 0.149799 9 H 0.149799 10 H 0.154333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028178 2 C 0.028178 3 C 0.028178 4 C -0.028178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1363 Tot= 0.1363 N-N= 7.077418553435D+01 E-N=-1.146937795112D+02 KE=-1.309452846476D+01 Symmetry A1 KE=-6.604657740843D+00 Symmetry A2 KE=-6.697587070993D-01 Symmetry B1 KE=-7.913742517097D-01 Symmetry B2 KE=-5.028737765113D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -1.030385 -1.011924 2 (B2)--O -0.934711 -0.913417 3 (A1)--O -0.797243 -0.788689 4 (B2)--O -0.678347 -0.672409 5 (A1)--O -0.629270 -0.593106 6 (A1)--O -0.543963 -0.482451 7 (B2)--O -0.521059 -0.486504 8 (B2)--O -0.462368 -0.442038 9 (A1)--O -0.446099 -0.426159 10 (B1)--O -0.428041 -0.395687 11 (A2)--O -0.352677 -0.334879 12 (B1)--V 0.011119 -0.247334 13 (A2)--V 0.065276 -0.210835 14 (B2)--V 0.147052 -0.174016 15 (A1)--V 0.189842 -0.165708 16 (B2)--V 0.209436 -0.145316 17 (A1)--V 0.216054 -0.184051 18 (B2)--V 0.218319 -0.202733 19 (A1)--V 0.226171 -0.221444 20 (B2)--V 0.234898 -0.189564 21 (A1)--V 0.236927 -0.184940 22 (B2)--V 0.249990 -0.189505 Total kinetic energy from orbitals=-1.309452846476D+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 0.014226000 0.033067015 0.000000000 2 6 0.033689565 -0.026809114 0.000000000 3 6 -0.033689565 -0.026809114 0.000000000 4 6 -0.014226000 0.033067015 0.000000000 5 1 -0.004141012 0.009400822 0.000000000 6 1 0.004141012 0.009400822 0.000000000 7 1 -0.004380098 -0.009090357 0.000000000 8 1 0.004088139 -0.006568367 0.000000000 9 1 -0.004088139 -0.006568367 0.000000000 10 1 0.004380098 -0.009090357 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.033689565 RMS 0.015092430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043588340 RMS 0.010909951 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.40153895D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08684577 RMS(Int)= 0.00323284 Iteration 2 RMS(Cart)= 0.00365166 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.17D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.01795 0.00000 -0.03245 -0.03245 2.52851 R2 2.02201 0.00568 0.00000 0.01471 0.01471 2.03672 R3 2.02201 0.00409 0.00000 0.01058 0.01058 2.03259 R4 2.91018 -0.04359 0.00000 -0.14568 -0.14568 2.76450 R5 2.02201 0.00607 0.00000 0.01571 0.01571 2.03772 R6 2.56096 -0.01795 0.00000 -0.03245 -0.03245 2.52851 R7 2.02201 0.00607 0.00000 0.01571 0.01571 2.03772 R8 2.02201 0.00409 0.00000 0.01058 0.01058 2.03259 R9 2.02201 0.00568 0.00000 0.01471 0.01471 2.03672 A1 2.09440 0.00681 0.00000 0.03915 0.03915 2.13355 A2 2.09440 0.00323 0.00000 0.01858 0.01858 2.11298 A3 2.09440 -0.01005 0.00000 -0.05774 -0.05774 2.03666 A4 2.09440 0.01432 0.00000 0.06119 0.06119 2.15558 A5 2.09440 0.00122 0.00000 0.01755 0.01755 2.11195 A6 2.09440 -0.01554 0.00000 -0.07874 -0.07874 2.01566 A7 2.09440 0.01432 0.00000 0.06119 0.06119 2.15558 A8 2.09440 -0.01554 0.00000 -0.07874 -0.07874 2.01566 A9 2.09440 0.00122 0.00000 0.01755 0.01755 2.11195 A10 2.09440 0.00323 0.00000 0.01858 0.01858 2.11298 A11 2.09440 0.00681 0.00000 0.03915 0.03915 2.13355 A12 2.09440 -0.01005 0.00000 -0.05774 -0.05774 2.03666 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 0.043588 0.000450 NO RMS Force 0.010910 0.000300 NO Maximum Displacement 0.216924 0.001800 NO RMS Displacement 0.087476 0.001200 NO Predicted change in Energy=-7.395961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.470620 0.373257 0.000000 2 6 0 -1.732001 1.488946 0.000000 3 6 0 -0.269092 1.488946 0.000000 4 6 0 0.469528 0.373257 0.000000 5 1 0 0.194943 2.462309 0.000000 6 1 0 -2.196035 2.462309 0.000000 7 1 0 -2.027937 -0.609418 0.000000 8 1 0 1.544152 0.419066 0.000000 9 1 0 -3.545244 0.419066 0.000000 10 1 0 0.026845 -0.609418 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338028 0.000000 3 C 2.468094 1.462909 0.000000 4 C 2.940148 2.468094 1.338028 0.000000 5 H 3.386645 2.158830 1.078316 2.107021 0.000000 6 H 2.107021 1.078316 2.158830 3.386645 2.390978 7 H 1.077784 2.119129 2.738004 2.683837 3.791663 8 H 4.015033 3.446421 2.105349 1.075600 2.448512 9 H 1.075600 2.105349 3.446421 4.015033 4.261906 10 H 2.683837 2.738004 2.119129 1.077784 3.076324 6 7 8 9 10 6 H 0.000000 7 H 3.076324 0.000000 8 H 4.261906 3.717203 0.000000 9 H 2.448512 1.833030 5.089396 0.000000 10 H 3.791663 2.054782 1.833030 3.717203 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.470074 -0.523088 2 6 0 0.000000 0.731455 0.592601 3 6 0 0.000000 -0.731455 0.592601 4 6 0 0.000000 -1.470074 -0.523088 5 1 0 0.000000 -1.195489 1.565965 6 1 0 0.000000 1.195489 1.565965 7 1 0 0.000000 1.027391 -1.505763 8 1 0 0.000000 -2.544698 -0.477279 9 1 0 0.000000 2.544698 -0.477279 10 1 0 0.000000 -1.027391 -1.505763 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2519406 6.1059648 4.6914819 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0490875043 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3614\Desktop\ex1\NOV29 HLY ex1 preoptimized fragment.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=3.76D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.480177283845E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0037 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 0.000807186 0.006668325 0.000000000 2 6 -0.000653874 -0.006503606 0.000000000 3 6 0.000653874 -0.006503606 0.000000000 4 6 -0.000807186 0.006668325 0.000000000 5 1 0.002959942 0.006971686 0.000000000 6 1 -0.002959942 0.006971686 0.000000000 7 1 -0.003057377 -0.002986447 0.000000000 8 1 0.002667681 -0.004149958 0.000000000 9 1 -0.002667681 -0.004149958 0.000000000 10 1 0.003057377 -0.002986447 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006971686 RMS 0.003538487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008531689 RMS 0.003653403 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.85D-03 DEPred=-7.40D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0616D-01 Trust test= 1.06D+00 RLast= 2.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01522 0.01522 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12859 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16359 0.19950 0.22000 Eigenvalues --- 0.33461 0.36990 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39217 0.53930 0.57558 RFO step: Lambda=-1.91613256D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.07292. Iteration 1 RMS(Cart)= 0.06082026 RMS(Int)= 0.00099808 Iteration 2 RMS(Cart)= 0.00114764 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.85D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52851 0.00311 -0.00237 0.00435 0.00198 2.53049 R2 2.03672 0.00147 0.00107 0.00497 0.00604 2.04276 R3 2.03259 0.00249 0.00077 0.00768 0.00845 2.04104 R4 2.76450 0.00853 -0.01062 0.02463 0.01401 2.77851 R5 2.03772 0.00757 0.00115 0.02249 0.02363 2.06135 R6 2.52851 0.00311 -0.00237 0.00435 0.00198 2.53049 R7 2.03772 0.00757 0.00115 0.02249 0.02363 2.06135 R8 2.03259 0.00249 0.00077 0.00768 0.00845 2.04104 R9 2.03672 0.00147 0.00107 0.00497 0.00604 2.04276 A1 2.13355 0.00256 0.00285 0.01851 0.02137 2.15491 A2 2.11298 0.00305 0.00136 0.02089 0.02225 2.13523 A3 2.03666 -0.00561 -0.00421 -0.03940 -0.04361 1.99304 A4 2.15558 0.00638 0.00446 0.03358 0.03804 2.19363 A5 2.11195 -0.00285 0.00128 -0.01268 -0.01140 2.10055 A6 2.01566 -0.00352 -0.00574 -0.02090 -0.02664 1.98901 A7 2.15558 0.00638 0.00446 0.03358 0.03804 2.19363 A8 2.01566 -0.00352 -0.00574 -0.02090 -0.02664 1.98901 A9 2.11195 -0.00285 0.00128 -0.01268 -0.01140 2.10055 A10 2.11298 0.00305 0.00136 0.02089 0.02225 2.13523 A11 2.13355 0.00256 0.00285 0.01851 0.02137 2.15491 A12 2.03666 -0.00561 -0.00421 -0.03940 -0.04361 1.99304 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 0.008532 0.000450 NO RMS Force 0.003653 0.000300 NO Maximum Displacement 0.196923 0.001800 NO RMS Displacement 0.061164 0.001200 NO Predicted change in Energy=-1.040650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.516839 0.381850 0.000000 2 6 0 -1.735708 1.469489 0.000000 3 6 0 -0.265384 1.469489 0.000000 4 6 0 0.515746 0.381850 0.000000 5 1 0 0.177634 2.466297 0.000000 6 1 0 -2.178726 2.466297 0.000000 7 1 0 -2.132144 -0.628364 0.000000 8 1 0 1.593977 0.444887 0.000000 9 1 0 -3.595069 0.444887 0.000000 10 1 0 0.131052 -0.628364 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339076 0.000000 3 C 2.500401 1.470324 0.000000 4 C 3.032585 2.500401 1.339076 0.000000 5 H 3.406626 2.157430 1.090822 2.111692 0.000000 6 H 2.111692 1.090822 2.157430 3.406626 2.356360 7 H 1.080982 2.134983 2.808164 2.834053 3.861607 8 H 4.111299 3.483764 2.122977 1.080072 2.468223 9 H 1.080072 2.122977 3.483764 4.111299 4.280115 10 H 2.834053 2.808164 2.134983 1.080982 3.095012 6 7 8 9 10 6 H 0.000000 7 H 3.095012 0.000000 8 H 4.280115 3.877609 0.000000 9 H 2.468223 1.814392 5.189046 0.000000 10 H 3.861607 2.263197 1.814392 3.877609 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.516292 -0.510874 2 6 0 0.000000 0.735162 0.576765 3 6 0 0.000000 -0.735162 0.576765 4 6 0 0.000000 -1.516292 -0.510874 5 1 0 0.000000 -1.178180 1.573574 6 1 0 0.000000 1.178180 1.573574 7 1 0 0.000000 1.131598 -1.521088 8 1 0 0.000000 -2.594523 -0.447836 9 1 0 0.000000 2.594523 -0.447836 10 1 0 0.000000 -1.131598 -1.521088 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8016663 5.8024181 4.5368961 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6295442096 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3614\Desktop\ex1\NOV29 HLY ex1 preoptimized fragment.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=5.11D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.470247274426E-01 A.U. after 11 cycles NFock= 10 Conv=0.18D-08 -V/T= 1.0036 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 0.004201709 0.004528210 0.000000000 2 6 0.000058131 -0.005134196 0.000000000 3 6 -0.000058131 -0.005134196 0.000000000 4 6 -0.004201709 0.004528210 0.000000000 5 1 0.001064193 0.001562949 0.000000000 6 1 -0.001064193 0.001562949 0.000000000 7 1 -0.000922187 0.000217245 0.000000000 8 1 0.000048949 -0.001174208 0.000000000 9 1 -0.000048949 -0.001174208 0.000000000 10 1 0.000922187 0.000217245 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005134196 RMS 0.002166049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004785186 RMS 0.001488345 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.93D-04 DEPred=-1.04D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2614D-01 Trust test= 9.54D-01 RLast= 1.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01529 0.01529 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10580 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16512 0.22000 0.22529 Eigenvalues --- 0.33187 0.37104 0.37230 0.37230 0.37230 Eigenvalues --- 0.37268 0.38162 0.53930 0.63002 RFO step: Lambda=-2.09781095D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.00238. Iteration 1 RMS(Cart)= 0.00763969 RMS(Int)= 0.00004012 Iteration 2 RMS(Cart)= 0.00003704 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.13D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53049 -0.00479 0.00000 -0.00902 -0.00901 2.52147 R2 2.04276 -0.00053 0.00001 -0.00063 -0.00062 2.04214 R3 2.04104 -0.00002 0.00002 0.00109 0.00111 2.04215 R4 2.77851 -0.00222 0.00003 -0.00658 -0.00655 2.77196 R5 2.06135 0.00186 0.00006 0.00833 0.00838 2.06974 R6 2.53049 -0.00479 0.00000 -0.00902 -0.00901 2.52147 R7 2.06135 0.00186 0.00006 0.00833 0.00838 2.06974 R8 2.04104 -0.00002 0.00002 0.00109 0.00111 2.04215 R9 2.04276 -0.00053 0.00001 -0.00063 -0.00062 2.04214 A1 2.15491 0.00027 0.00005 0.00460 0.00465 2.15956 A2 2.13523 0.00106 0.00005 0.00983 0.00988 2.14511 A3 1.99304 -0.00133 -0.00010 -0.01443 -0.01453 1.97851 A4 2.19363 -0.00167 0.00009 -0.00271 -0.00262 2.19100 A5 2.10055 0.00049 -0.00003 0.00017 0.00015 2.10069 A6 1.98901 0.00119 -0.00006 0.00254 0.00248 1.99149 A7 2.19363 -0.00167 0.00009 -0.00271 -0.00262 2.19100 A8 1.98901 0.00119 -0.00006 0.00254 0.00248 1.99149 A9 2.10055 0.00049 -0.00003 0.00017 0.00015 2.10069 A10 2.13523 0.00106 0.00005 0.00983 0.00988 2.14511 A11 2.15491 0.00027 0.00005 0.00460 0.00465 2.15956 A12 1.99304 -0.00133 -0.00010 -0.01443 -0.01453 1.97851 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 0.004785 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.019895 0.001800 NO RMS Displacement 0.007652 0.001200 NO Predicted change in Energy=-1.049592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.509477 0.384781 0.000000 2 6 0 -1.733975 1.470584 0.000000 3 6 0 -0.267117 1.470584 0.000000 4 6 0 0.508385 0.384781 0.000000 5 1 0 0.180181 2.470342 0.000000 6 1 0 -2.181273 2.470342 0.000000 7 1 0 -2.126949 -0.625906 0.000000 8 1 0 1.587908 0.434359 0.000000 9 1 0 -3.589000 0.434359 0.000000 10 1 0 0.125856 -0.625906 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334306 0.000000 3 C 2.491415 1.466858 0.000000 4 C 3.017863 2.491415 1.334306 0.000000 5 H 3.403502 2.159516 1.095259 2.111228 0.000000 6 H 2.111228 1.095259 2.159516 3.403502 2.361454 7 H 1.080655 2.133002 2.802542 2.822494 3.861295 8 H 4.097685 3.479751 2.124825 1.080661 2.475262 9 H 1.080661 2.124825 3.479751 4.097685 4.283918 10 H 2.822494 2.802542 2.133002 1.080655 3.096724 6 7 8 9 10 6 H 0.000000 7 H 3.096724 0.000000 8 H 4.283918 3.863201 0.000000 9 H 2.475262 1.806034 5.176908 0.000000 10 H 3.861295 2.252805 1.806034 3.863201 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.508931 -0.509285 2 6 0 0.000000 0.733429 0.576518 3 6 0 0.000000 -0.733429 0.576518 4 6 0 0.000000 -1.508931 -0.509285 5 1 0 0.000000 -1.180727 1.576276 6 1 0 0.000000 1.180727 1.576276 7 1 0 0.000000 1.126402 -1.519972 8 1 0 0.000000 -2.588454 -0.459706 9 1 0 0.000000 2.588454 -0.459706 10 1 0 0.000000 -1.126402 -1.519972 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8138156 5.8474319 4.5649541 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7023974057 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3614\Desktop\ex1\NOV29 HLY ex1 preoptimized fragment.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=4.64D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469255163961E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0036 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 -0.000517348 -0.000871702 0.000000000 2 6 -0.000335125 0.001452299 0.000000000 3 6 0.000335125 0.001452299 0.000000000 4 6 0.000517348 -0.000871702 0.000000000 5 1 0.000164004 -0.000137610 0.000000000 6 1 -0.000164004 -0.000137610 0.000000000 7 1 -0.000212382 -0.000133070 0.000000000 8 1 -0.000082085 -0.000309918 0.000000000 9 1 0.000082085 -0.000309918 0.000000000 10 1 0.000212382 -0.000133070 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452299 RMS 0.000480307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001446253 RMS 0.000470664 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.92D-05 DEPred=-1.05D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 8.4853D-01 9.6568D-02 Trust test= 9.45D-01 RLast= 3.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01528 0.01528 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09766 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16137 0.21727 0.22000 Eigenvalues --- 0.33854 0.36561 0.37230 0.37230 0.37230 Eigenvalues --- 0.37265 0.37399 0.53930 0.75437 RFO step: Lambda=-1.73101179D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.05344. Iteration 1 RMS(Cart)= 0.00436219 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.59D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52147 0.00145 0.00048 0.00130 0.00178 2.52325 R2 2.04214 0.00005 0.00003 0.00000 0.00003 2.04218 R3 2.04215 -0.00010 -0.00006 -0.00023 -0.00029 2.04187 R4 2.77196 0.00115 0.00035 0.00207 0.00242 2.77438 R5 2.06974 -0.00006 -0.00045 0.00043 -0.00002 2.06972 R6 2.52147 0.00145 0.00048 0.00130 0.00178 2.52325 R7 2.06974 -0.00006 -0.00045 0.00043 -0.00002 2.06972 R8 2.04215 -0.00010 -0.00006 -0.00023 -0.00029 2.04187 R9 2.04214 0.00005 0.00003 0.00000 0.00003 2.04218 A1 2.15956 0.00013 -0.00025 0.00106 0.00081 2.16038 A2 2.14511 0.00025 -0.00053 0.00224 0.00171 2.14682 A3 1.97851 -0.00038 0.00078 -0.00330 -0.00252 1.97599 A4 2.19100 -0.00062 0.00014 -0.00334 -0.00320 2.18780 A5 2.10069 0.00010 -0.00001 0.00041 0.00041 2.10110 A6 1.99149 0.00052 -0.00013 0.00293 0.00280 1.99429 A7 2.19100 -0.00062 0.00014 -0.00334 -0.00320 2.18780 A8 1.99149 0.00052 -0.00013 0.00293 0.00280 1.99429 A9 2.10069 0.00010 -0.00001 0.00041 0.00041 2.10110 A10 2.14511 0.00025 -0.00053 0.00224 0.00171 2.14682 A11 2.15956 0.00013 -0.00025 0.00106 0.00081 2.16038 A12 1.97851 -0.00038 0.00078 -0.00330 -0.00252 1.97599 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 0.001446 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.010351 0.001800 NO RMS Displacement 0.004367 0.001200 NO Predicted change in Energy=-8.962882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507178 0.384618 0.000000 2 6 0 -1.734615 1.473668 0.000000 3 6 0 -0.266477 1.473668 0.000000 4 6 0 0.506086 0.384618 0.000000 5 1 0 0.183612 2.472160 0.000000 6 1 0 -2.184704 2.472160 0.000000 7 1 0 -2.122226 -0.625167 0.000000 8 1 0 1.585688 0.428881 0.000000 9 1 0 -3.586780 0.428881 0.000000 10 1 0 0.121133 -0.625167 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335247 0.000000 3 C 2.491339 1.468138 0.000000 4 C 3.013264 2.491339 1.335247 0.000000 5 H 3.405611 2.162540 1.095247 2.112302 0.000000 6 H 2.112302 1.095247 2.162540 3.405611 2.368316 7 H 1.080673 2.134327 2.801591 2.815615 3.861389 8 H 4.093106 3.480803 2.126522 1.080509 2.478065 9 H 1.080509 2.126522 3.480803 4.093106 4.288455 10 H 2.815615 2.801591 2.134327 1.080673 3.097957 6 7 8 9 10 6 H 0.000000 7 H 3.097957 0.000000 8 H 4.288455 3.854821 0.000000 9 H 2.478065 1.804422 5.172468 0.000000 10 H 3.861389 2.243359 1.804422 3.854821 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.506632 -0.510421 2 6 0 0.000000 0.734069 0.578629 3 6 0 0.000000 -0.734069 0.578629 4 6 0 0.000000 -1.506632 -0.510421 5 1 0 0.000000 -1.184158 1.577121 6 1 0 0.000000 1.184158 1.577121 7 1 0 0.000000 1.121680 -1.520207 8 1 0 0.000000 -2.586234 -0.466158 9 1 0 0.000000 2.586234 -0.466158 10 1 0 0.000000 -1.121680 -1.520207 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7243517 5.8590958 4.5677282 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6961511482 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3614\Desktop\ex1\NOV29 HLY ex1 preoptimized fragment.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=4.61D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469150804668E-01 A.U. after 9 cycles NFock= 8 Conv=0.10D-08 -V/T= 1.0036 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 0.000017839 0.000057876 0.000000000 2 6 -0.000157666 0.000354113 0.000000000 3 6 0.000157666 0.000354113 0.000000000 4 6 -0.000017839 0.000057876 0.000000000 5 1 -0.000062722 -0.000281036 0.000000000 6 1 0.000062722 -0.000281036 0.000000000 7 1 -0.000068721 -0.000045193 0.000000000 8 1 -0.000075250 -0.000085760 0.000000000 9 1 0.000075250 -0.000085760 0.000000000 10 1 0.000068721 -0.000045193 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354113 RMS 0.000130798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281985 RMS 0.000095070 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.04D-05 DEPred=-8.96D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-03 DXNew= 8.4853D-01 2.4882D-02 Trust test= 1.16D+00 RLast= 8.29D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01527 0.01527 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09309 0.15210 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.18972 0.22000 Eigenvalues --- 0.33967 0.37118 0.37230 0.37230 0.37230 Eigenvalues --- 0.37259 0.39300 0.53930 0.78413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.43584950D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19651 -0.19651 Iteration 1 RMS(Cart)= 0.00136515 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.69D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52325 0.00005 0.00035 -0.00024 0.00011 2.52336 R2 2.04218 0.00002 0.00001 0.00004 0.00004 2.04222 R3 2.04187 -0.00008 -0.00006 -0.00021 -0.00027 2.04160 R4 2.77438 0.00007 0.00048 -0.00007 0.00040 2.77478 R5 2.06972 -0.00028 0.00000 -0.00086 -0.00086 2.06886 R6 2.52325 0.00005 0.00035 -0.00024 0.00011 2.52336 R7 2.06972 -0.00028 0.00000 -0.00086 -0.00086 2.06886 R8 2.04187 -0.00008 -0.00006 -0.00021 -0.00027 2.04160 R9 2.04218 0.00002 0.00001 0.00004 0.00004 2.04222 A1 2.16038 0.00005 0.00016 0.00029 0.00045 2.16082 A2 2.14682 0.00006 0.00034 0.00023 0.00057 2.14739 A3 1.97599 -0.00011 -0.00050 -0.00052 -0.00102 1.97497 A4 2.18780 -0.00015 -0.00063 -0.00037 -0.00100 2.18680 A5 2.10110 0.00001 0.00008 -0.00011 -0.00003 2.10107 A6 1.99429 0.00013 0.00055 0.00048 0.00103 1.99532 A7 2.18780 -0.00015 -0.00063 -0.00037 -0.00100 2.18680 A8 1.99429 0.00013 0.00055 0.00048 0.00103 1.99532 A9 2.10110 0.00001 0.00008 -0.00011 -0.00003 2.10107 A10 2.14682 0.00006 0.00034 0.00023 0.00057 2.14739 A11 2.16038 0.00005 0.00016 0.00029 0.00045 2.16082 A12 1.97599 -0.00011 -0.00050 -0.00052 -0.00102 1.97497 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 0.000282 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.002928 0.001800 NO RMS Displacement 0.001365 0.001200 NO Predicted change in Energy=-7.383490D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.506231 0.384767 0.000000 2 6 0 -1.734721 1.474637 0.000000 3 6 0 -0.266371 1.474637 0.000000 4 6 0 0.505139 0.384767 0.000000 5 1 0 0.184557 2.472251 0.000000 6 1 0 -2.185649 2.472251 0.000000 7 1 0 -2.120714 -0.624827 0.000000 8 1 0 1.584668 0.427332 0.000000 9 1 0 -3.585760 0.427332 0.000000 10 1 0 0.119621 -0.624827 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335307 0.000000 3 C 2.490942 1.468351 0.000000 4 C 3.011370 2.490942 1.335307 0.000000 5 H 3.405573 2.163068 1.094792 2.111957 0.000000 6 H 2.111957 1.094792 2.163068 3.405573 2.370206 7 H 1.080696 2.134652 2.801131 2.813251 3.860850 8 H 4.091121 3.480689 2.126780 1.080368 2.478307 9 H 1.080368 2.126780 3.480689 4.091121 4.289171 10 H 2.813251 2.801131 2.134652 1.080696 3.097759 6 7 8 9 10 6 H 0.000000 7 H 3.097759 0.000000 8 H 4.289171 3.851869 0.000000 9 H 2.478307 1.803719 5.170429 0.000000 10 H 3.860850 2.240335 1.803719 3.851869 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.505685 -0.510645 2 6 0 0.000000 0.734175 0.579225 3 6 0 0.000000 -0.734175 0.579225 4 6 0 0.000000 -1.505685 -0.510645 5 1 0 0.000000 -1.185103 1.576839 6 1 0 0.000000 1.185103 1.576839 7 1 0 0.000000 1.120168 -1.520239 8 1 0 0.000000 -2.585214 -0.468080 9 1 0 0.000000 2.585214 -0.468080 10 1 0 0.000000 -1.120168 -1.520239 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7040083 5.8643774 4.5699472 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7005873030 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3614\Desktop\ex1\NOV29 HLY ex1 preoptimized fragment.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=9.52D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142394855E-01 A.U. after 8 cycles NFock= 7 Conv=0.55D-08 -V/T= 1.0036 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 0.000018425 0.000042471 0.000000000 2 6 -0.000020075 0.000079662 0.000000000 3 6 0.000020075 0.000079662 0.000000000 4 6 -0.000018425 0.000042471 0.000000000 5 1 -0.000047658 -0.000085024 0.000000000 6 1 0.000047658 -0.000085024 0.000000000 7 1 -0.000013491 -0.000021024 0.000000000 8 1 -0.000006367 -0.000016084 0.000000000 9 1 0.000006367 -0.000016084 0.000000000 10 1 0.000013491 -0.000021024 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085024 RMS 0.000035885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097107 RMS 0.000026586 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.41D-07 DEPred=-7.38D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.01D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01526 0.01526 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.08808 0.15700 0.16000 Eigenvalues --- 0.16000 0.16000 0.16172 0.18630 0.22000 Eigenvalues --- 0.32357 0.37108 0.37230 0.37230 0.37230 Eigenvalues --- 0.37317 0.37587 0.53930 0.78548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.26985742D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27751 -0.32771 0.05020 Iteration 1 RMS(Cart)= 0.00010693 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.12D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52336 -0.00001 -0.00006 0.00006 0.00000 2.52337 R2 2.04222 0.00001 0.00001 0.00004 0.00005 2.04227 R3 2.04160 -0.00001 -0.00006 0.00003 -0.00003 2.04157 R4 2.77478 -0.00004 -0.00001 -0.00006 -0.00007 2.77471 R5 2.06886 -0.00010 -0.00024 -0.00009 -0.00033 2.06853 R6 2.52336 -0.00001 -0.00006 0.00006 0.00000 2.52337 R7 2.06886 -0.00010 -0.00024 -0.00009 -0.00033 2.06853 R8 2.04160 -0.00001 -0.00006 0.00003 -0.00003 2.04157 R9 2.04222 0.00001 0.00001 0.00004 0.00005 2.04227 A1 2.16082 0.00002 0.00008 0.00007 0.00016 2.16098 A2 2.14739 0.00001 0.00007 0.00004 0.00012 2.14751 A3 1.97497 -0.00002 -0.00016 -0.00012 -0.00027 1.97470 A4 2.18680 0.00000 -0.00012 0.00006 -0.00005 2.18675 A5 2.10107 0.00001 -0.00003 0.00008 0.00005 2.10112 A6 1.99532 -0.00001 0.00014 -0.00015 0.00000 1.99532 A7 2.18680 0.00000 -0.00012 0.00006 -0.00005 2.18675 A8 1.99532 -0.00001 0.00014 -0.00015 0.00000 1.99532 A9 2.10107 0.00001 -0.00003 0.00008 0.00005 2.10112 A10 2.14739 0.00001 0.00007 0.00004 0.00012 2.14751 A11 2.16082 0.00002 0.00008 0.00007 0.00016 2.16098 A12 1.97497 -0.00002 -0.00016 -0.00012 -0.00027 1.97470 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 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-4.173037D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0804 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4684 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0948 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3353 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0948 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.0804 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,7) 123.8061 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.0364 -DE/DX = 0.0 ! ! A3 A(7,1,9) 113.1575 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2943 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3824 -DE/DX = 0.0 ! ! A6 A(3,2,6) 114.3233 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.2943 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.3233 -DE/DX = 0.0 ! ! A9 A(4,3,5) 120.3824 -DE/DX = 0.0 ! ! A10 A(3,4,8) 123.0364 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.8061 -DE/DX = 0.0 ! ! A12 A(8,4,10) 113.1575 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(6,2,3,5) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) 0.0 -DE/DX = 0.0 ! ! D11 D(5,3,4,8) 0.0 -DE/DX = 0.0 ! ! D12 D(5,3,4,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.506231 0.384767 0.000000 2 6 0 -1.734721 1.474637 0.000000 3 6 0 -0.266371 1.474637 0.000000 4 6 0 0.505139 0.384767 0.000000 5 1 0 0.184557 2.472251 0.000000 6 1 0 -2.185649 2.472251 0.000000 7 1 0 -2.120714 -0.624827 0.000000 8 1 0 1.584668 0.427332 0.000000 9 1 0 -3.585760 0.427332 0.000000 10 1 0 0.119621 -0.624827 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335307 0.000000 3 C 2.490942 1.468351 0.000000 4 C 3.011370 2.490942 1.335307 0.000000 5 H 3.405573 2.163068 1.094792 2.111957 0.000000 6 H 2.111957 1.094792 2.163068 3.405573 2.370206 7 H 1.080696 2.134652 2.801131 2.813251 3.860850 8 H 4.091121 3.480689 2.126780 1.080368 2.478307 9 H 1.080368 2.126780 3.480689 4.091121 4.289171 10 H 2.813251 2.801131 2.134652 1.080696 3.097759 6 7 8 9 10 6 H 0.000000 7 H 3.097759 0.000000 8 H 4.289171 3.851869 0.000000 9 H 2.478307 1.803719 5.170429 0.000000 10 H 3.860850 2.240335 1.803719 3.851869 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.505685 -0.510645 2 6 0 0.000000 0.734175 0.579225 3 6 0 0.000000 -0.734175 0.579225 4 6 0 0.000000 -1.505685 -0.510645 5 1 0 0.000000 -1.185103 1.576839 6 1 0 0.000000 1.185103 1.576839 7 1 0 0.000000 1.120168 -1.520239 8 1 0 0.000000 -2.585214 -0.468080 9 1 0 0.000000 2.585214 -0.468080 10 1 0 0.000000 -1.120168 -1.520239 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7040083 5.8643774 4.5699472 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 1 1 C 1S 0.37194 0.47545 0.36561 -0.23637 0.05422 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY -0.11231 -0.02031 0.09068 -0.13514 0.36357 4 1PZ 0.10744 0.10579 -0.14002 0.32955 0.13869 5 2 C 1S 0.50457 0.32705 -0.29127 0.30670 -0.01055 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY -0.05708 0.22296 0.22201 0.16550 0.30703 8 1PZ -0.09629 -0.10782 -0.24409 0.13906 0.30637 9 3 C 1S 0.50457 -0.32705 -0.29127 -0.30670 -0.01055 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.05708 0.22296 -0.22201 0.16550 -0.30703 12 1PZ -0.09629 0.10782 -0.24409 -0.13906 0.30637 13 4 C 1S 0.37194 -0.47545 0.36561 0.23637 0.05422 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.11231 -0.02031 -0.09068 -0.13514 -0.36357 16 1PZ 0.10744 -0.10579 -0.14002 -0.32955 0.13869 17 5 H 1S 0.17933 -0.14402 -0.20638 -0.26393 0.26154 18 6 H 1S 0.17933 0.14402 -0.20638 0.26393 0.26154 19 7 H 1S 0.15112 0.16815 0.23396 -0.26254 -0.14142 20 8 H 1S 0.12404 -0.21220 0.21788 0.19465 0.26267 21 9 H 1S 0.12404 0.21220 0.21788 -0.19465 0.26267 22 10 H 1S 0.15112 -0.16815 0.23396 0.26254 -0.14142 6 7 8 9 10 (A1)--O (B2)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 1 1 C 1S -0.01543 -0.04072 0.03631 0.00189 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.43716 3 1PY -0.11875 0.49605 0.11054 -0.32813 0.00000 4 1PZ 0.44648 0.03489 0.39248 -0.12051 0.00000 5 2 C 1S 0.01049 -0.04943 -0.08355 -0.05111 0.00000 6 1PX 0.00000 0.00000 0.00000 0.00000 0.55578 7 1PY 0.29680 0.01394 0.00451 0.42190 0.00000 8 1PZ -0.31293 0.28805 -0.35727 0.14983 0.00000 9 3 C 1S 0.01049 0.04943 0.08355 -0.05111 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.55578 11 1PY -0.29680 0.01394 0.00451 -0.42190 0.00000 12 1PZ -0.31293 -0.28805 0.35727 0.14983 0.00000 13 4 C 1S -0.01543 0.04072 -0.03631 0.00189 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.43716 15 1PY 0.11875 0.49605 0.11054 0.32813 0.00000 16 1PZ 0.44648 -0.03489 -0.39248 -0.12051 0.00000 17 5 H 1S -0.11685 -0.16703 0.31695 0.23579 0.00000 18 6 H 1S -0.11685 0.16703 -0.31695 0.23579 0.00000 19 7 H 1S -0.28163 -0.15363 -0.28817 0.20858 0.00000 20 8 H 1S -0.08498 -0.33756 -0.11951 -0.27502 0.00000 21 9 H 1S -0.08498 0.33756 0.11951 -0.27502 0.00000 22 10 H 1S -0.28163 0.15363 0.28817 0.20858 0.00000 11 12 13 14 15 (A2)--O (B1)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- -0.35168 0.01103 0.07396 0.16137 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 0.01008 0.09272 2 1PX 0.56535 0.55578 -0.42472 0.00000 0.00000 3 1PY 0.00000 0.00000 0.00000 0.14126 -0.02299 4 1PZ 0.00000 0.00000 0.00000 0.00649 0.32176 5 2 C 1S 0.00000 0.00000 0.00000 -0.27643 0.02242 6 1PX 0.42472 -0.43716 0.56535 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.58436 -0.01537 8 1PZ 0.00000 0.00000 0.00000 0.02499 0.40276 9 3 C 1S 0.00000 0.00000 0.00000 0.27643 0.02242 10 1PX -0.42472 -0.43716 -0.56535 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.58436 0.01537 12 1PZ 0.00000 0.00000 0.00000 -0.02499 0.40276 13 4 C 1S 0.00000 0.00000 0.00000 -0.01008 0.09272 14 1PX -0.56535 0.55578 0.42472 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.14126 0.02299 16 1PZ 0.00000 0.00000 0.00000 -0.00649 0.32176 17 5 H 1S 0.00000 0.00000 0.00000 0.05688 -0.39937 18 6 H 1S 0.00000 0.00000 0.00000 -0.05688 -0.39937 19 7 H 1S 0.00000 0.00000 0.00000 0.09286 0.24176 20 8 H 1S 0.00000 0.00000 0.00000 0.22256 -0.08029 21 9 H 1S 0.00000 0.00000 0.00000 -0.22256 -0.08029 22 10 H 1S 0.00000 0.00000 0.00000 -0.09286 0.24176 16 17 18 19 20 (B2)--V (B2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 0.21339 0.21557 0.21592 0.23005 0.23271 1 1 C 1S -0.13020 0.16655 -0.11838 0.42466 0.19101 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.16608 -0.16580 0.44910 0.05160 0.37584 4 1PZ 0.08609 0.42976 -0.08762 -0.17573 0.07586 5 2 C 1S 0.34827 -0.29947 0.25766 -0.01752 0.04058 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00632 -0.15502 0.16027 -0.03833 -0.23903 8 1PZ 0.22196 0.31662 -0.16308 0.14133 -0.13288 9 3 C 1S -0.34827 0.29947 0.25766 -0.01752 -0.04058 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00632 -0.15502 -0.16027 0.03833 -0.23903 12 1PZ -0.22196 -0.31662 -0.16308 0.14133 0.13288 13 4 C 1S 0.13020 -0.16655 -0.11838 0.42466 -0.19101 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.16608 -0.16580 -0.44910 -0.05160 0.37584 16 1PZ -0.08609 -0.42976 -0.08762 -0.17573 -0.07586 17 5 H 1S 0.45334 -0.01870 -0.10181 -0.07577 -0.15786 18 6 H 1S -0.45334 0.01870 -0.10181 -0.07577 0.15786 19 7 H 1S 0.26033 0.21392 0.18221 -0.39278 0.05621 20 8 H 1S 0.06455 0.00020 -0.33822 -0.32304 0.46042 21 9 H 1S -0.06455 -0.00020 -0.33822 -0.32304 -0.46042 22 10 H 1S -0.26033 -0.21392 0.18221 -0.39278 -0.05621 21 22 (A1)--V (B2)--V Eigenvalues -- 0.23402 0.24473 1 1 C 1S 0.14785 -0.36582 2 1PX 0.00000 0.00000 3 1PY 0.14257 0.08222 4 1PZ 0.30604 0.16446 5 2 C 1S -0.30091 -0.02263 6 1PX 0.00000 0.00000 7 1PY -0.24436 0.00021 8 1PZ -0.09016 -0.30104 9 3 C 1S -0.30091 0.02263 10 1PX 0.00000 0.00000 11 1PY 0.24436 0.00021 12 1PZ -0.09016 0.30104 13 4 C 1S 0.14785 0.36582 14 1PX 0.00000 0.00000 15 1PY -0.14257 0.08222 16 1PZ 0.30604 -0.16446 17 5 H 1S 0.33465 -0.21732 18 6 H 1S 0.33465 0.21732 19 7 H 1S 0.18354 0.41333 20 8 H 1S -0.24514 -0.15220 21 9 H 1S -0.24514 0.15220 22 10 H 1S 0.18354 -0.41333 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.02144 3 1PY 0.03682 0.00000 1.10351 4 1PZ -0.05118 0.00000 0.05238 1.07861 5 2 C 1S 0.32466 0.00000 -0.30647 0.41106 1.10542 6 1PX 0.00000 0.96615 0.00000 0.00000 0.00000 7 1PY 0.27858 0.00000 -0.10998 0.33484 0.01492 8 1PZ -0.42433 0.00000 0.34971 -0.37441 0.06267 9 3 C 1S -0.00325 0.00000 0.02089 0.00643 0.26362 10 1PX 0.00000 0.00570 0.00000 0.00000 0.00000 11 1PY -0.01264 0.00000 0.03207 -0.01330 0.47552 12 1PZ 0.01100 0.00000 0.00253 0.00860 -0.02934 13 4 C 1S -0.01940 0.00000 0.01241 0.00787 -0.00325 14 1PX 0.00000 -0.25702 0.00000 0.00000 0.00000 15 1PY -0.01241 0.00000 0.00432 0.00364 -0.02089 16 1PZ 0.00787 0.00000 -0.00364 -0.02159 0.00643 17 5 H 1S 0.03979 0.00000 -0.03298 0.04040 -0.02344 18 6 H 1S -0.00909 0.00000 0.00393 -0.02501 0.56166 19 7 H 1S 0.55322 0.00000 -0.31633 -0.74841 0.00425 20 8 H 1S 0.00667 0.00000 -0.00198 -0.00507 0.05298 21 9 H 1S 0.55666 0.00000 0.80863 0.06287 -0.01490 22 10 H 1S 0.00204 0.00000 -0.01234 0.00034 -0.02032 6 7 8 9 10 6 1PX 0.97856 7 1PY 0.00000 0.98043 8 1PZ 0.00000 0.03418 1.04933 9 3 C 1S 0.00000 -0.47552 -0.02934 1.10542 10 1PX 0.25702 0.00000 0.00000 0.00000 0.97856 11 1PY 0.00000 -0.67116 -0.02866 -0.01492 0.00000 12 1PZ 0.00000 0.02866 0.08301 0.06267 0.00000 13 4 C 1S 0.00000 0.01264 0.01100 0.32466 0.00000 14 1PX 0.00570 0.00000 0.00000 0.00000 0.96615 15 1PY 0.00000 0.03207 -0.00253 0.30647 0.00000 16 1PZ 0.00000 0.01330 0.00860 0.41106 0.00000 17 5 H 1S 0.00000 0.02472 0.00522 0.56166 0.00000 18 6 H 1S 0.00000 0.33148 0.73531 -0.02344 0.00000 19 7 H 1S 0.00000 -0.01018 0.01692 -0.02032 0.00000 20 8 H 1S 0.00000 -0.07932 -0.00771 -0.01490 0.00000 21 9 H 1S 0.00000 0.00206 0.01065 0.05298 0.00000 22 10 H 1S 0.00000 0.02741 0.00067 0.00425 0.00000 11 12 13 14 15 11 1PY 0.98043 12 1PZ -0.03418 1.04933 13 4 C 1S -0.27858 -0.42433 1.12018 14 1PX 0.00000 0.00000 0.00000 1.02144 15 1PY -0.10998 -0.34971 -0.03682 0.00000 1.10351 16 1PZ -0.33484 -0.37441 -0.05118 0.00000 -0.05238 17 5 H 1S -0.33148 0.73531 -0.00909 0.00000 -0.00393 18 6 H 1S -0.02472 0.00522 0.03979 0.00000 0.03298 19 7 H 1S -0.02741 0.00067 0.00204 0.00000 0.01234 20 8 H 1S -0.00206 0.01065 0.55666 0.00000 -0.80863 21 9 H 1S 0.07932 -0.00771 0.00667 0.00000 0.00198 22 10 H 1S 0.01018 0.01692 0.55322 0.00000 0.31633 16 17 18 19 20 16 1PZ 1.07861 17 5 H 1S -0.02501 0.86232 18 6 H 1S 0.04040 -0.01269 0.86232 19 7 H 1S 0.00034 0.00664 0.08904 0.84848 20 8 H 1S 0.06287 -0.02250 -0.01326 -0.00268 0.85173 21 9 H 1S -0.00507 -0.01326 -0.02250 -0.00074 0.00713 22 10 H 1S -0.74841 0.08904 0.00664 0.03309 -0.00074 21 22 21 9 H 1S 0.85173 22 10 H 1S -0.00268 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.02144 3 1PY 0.00000 0.00000 1.10351 4 1PZ 0.00000 0.00000 0.00000 1.07861 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10542 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PX 0.97856 7 1PY 0.00000 0.98043 8 1PZ 0.00000 0.00000 1.04933 9 3 C 1S 0.00000 0.00000 0.00000 1.10542 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97856 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PY 0.98043 12 1PZ 0.00000 1.04933 13 4 C 1S 0.00000 0.00000 1.12018 14 1PX 0.00000 0.00000 0.00000 1.02144 15 1PY 0.00000 0.00000 0.00000 0.00000 1.10351 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PZ 1.07861 17 5 H 1S 0.00000 0.86232 18 6 H 1S 0.00000 0.00000 0.86232 19 7 H 1S 0.00000 0.00000 0.00000 0.84848 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85173 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 0.85173 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.12018 2 1PX 1.02144 3 1PY 1.10351 4 1PZ 1.07861 5 2 C 1S 1.10542 6 1PX 0.97856 7 1PY 0.98043 8 1PZ 1.04933 9 3 C 1S 1.10542 10 1PX 0.97856 11 1PY 0.98043 12 1PZ 1.04933 13 4 C 1S 1.12018 14 1PX 1.02144 15 1PY 1.10351 16 1PZ 1.07861 17 5 H 1S 0.86232 18 6 H 1S 0.86232 19 7 H 1S 0.84848 20 8 H 1S 0.85173 21 9 H 1S 0.85173 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323740 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113730 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113730 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323740 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862325 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862325 7 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.848475 0.000000 0.000000 0.000000 8 H 0.000000 0.851730 0.000000 0.000000 9 H 0.000000 0.000000 0.851730 0.000000 10 H 0.000000 0.000000 0.000000 0.848475 Mulliken charges: 1 1 C -0.323740 2 C -0.113730 3 C -0.113730 4 C -0.323740 5 H 0.137675 6 H 0.137675 7 H 0.151525 8 H 0.148270 9 H 0.148270 10 H 0.151525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023946 2 C 0.023946 3 C 0.023946 4 C -0.023946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0732 Tot= 0.0732 N-N= 7.070058730303D+01 E-N=-1.145166582023D+02 KE=-1.311494736692D+01 Symmetry A1 KE=-6.605507818159D+00 Symmetry A2 KE=-6.697902128651D-01 Symmetry B1 KE=-8.048969063257D-01 Symmetry B2 KE=-5.034752429575D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -1.034433 -1.014434 2 (B2)--O -0.940362 -0.918025 3 (A1)--O -0.809634 -0.795560 4 (B2)--O -0.676662 -0.666207 5 (A1)--O -0.620607 -0.584028 6 (A1)--O -0.550785 -0.482112 7 (B2)--O -0.520898 -0.489662 8 (B2)--O -0.456013 -0.443482 9 (A1)--O -0.439392 -0.426621 10 (B1)--O -0.437407 -0.402448 11 (A2)--O -0.351677 -0.334895 12 (B1)--V 0.011033 -0.246705 13 (A2)--V 0.073961 -0.204910 14 (B2)--V 0.161368 -0.165058 15 (A1)--V 0.189868 -0.192092 16 (B2)--V 0.213389 -0.227184 17 (B2)--V 0.215571 -0.130116 18 (A1)--V 0.215923 -0.165454 19 (A1)--V 0.230048 -0.221607 20 (B2)--V 0.232714 -0.178880 21 (A1)--V 0.234021 -0.179247 22 (B2)--V 0.244735 -0.191821 Total kinetic energy from orbitals=-1.311494736692D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|C4H6|LH3614|29-Nov-2016|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||NOV24 HLY ex1 preoptimized fragment||0,1|C,-2.506230993,0.38476 65673,0.|C,-1.734721418,1.4746369417,0.|C,-0.266370802,1.4746369417,0. |C,0.505138773,0.3847665673,0.|H,0.1845568501,2.4722510667,0.|H,-2.185 6490701,2.4722510667,0.|H,-2.1207137159,-0.6248272586,0.|H,1.584668240 3,0.427332023,0.|H,-3.5857604603,0.427332023,0.|H,0.1196214959,-0.6248 272586,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=0.0469142|RMSD=5.511 e-009|RMSF=3.588e-005|Dipole=0.,0.0287922,0.|PG=C02V [SGV(C4H6)]||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 29 22:34:15 2016. 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\lh3614\Desktop\ex1\NOV29 HLY ex1 preoptimized fragment.chk" ----------------------------------- NOV24 HLY ex1 preoptimized fragment ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.506230993,0.3847665673,0. C,0,-1.734721418,1.4746369417,0. C,0,-0.266370802,1.4746369417,0. C,0,0.505138773,0.3847665673,0. H,0,0.1845568501,2.4722510667,0. H,0,-2.1856490701,2.4722510667,0. H,0,-2.1207137159,-0.6248272586,0. H,0,1.5846682403,0.427332023,0. H,0,-3.5857604603,0.427332023,0. H,0,0.1196214959,-0.6248272586,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0807 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0804 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4684 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0948 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3353 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0948 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 123.8061 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 123.0364 calculate D2E/DX2 analytically ! ! A3 A(7,1,9) 113.1575 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.2943 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.3824 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 114.3233 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 125.2943 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 114.3233 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.3824 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 123.0364 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 123.8061 calculate D2E/DX2 analytically ! ! A12 A(8,4,10) 113.1575 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(5,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(5,3,4,10) 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 -2.506231 0.384767 0.000000 2 6 0 -1.734721 1.474637 0.000000 3 6 0 -0.266371 1.474637 0.000000 4 6 0 0.505139 0.384767 0.000000 5 1 0 0.184557 2.472251 0.000000 6 1 0 -2.185649 2.472251 0.000000 7 1 0 -2.120714 -0.624827 0.000000 8 1 0 1.584668 0.427332 0.000000 9 1 0 -3.585760 0.427332 0.000000 10 1 0 0.119621 -0.624827 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335307 0.000000 3 C 2.490942 1.468351 0.000000 4 C 3.011370 2.490942 1.335307 0.000000 5 H 3.405573 2.163068 1.094792 2.111957 0.000000 6 H 2.111957 1.094792 2.163068 3.405573 2.370206 7 H 1.080696 2.134652 2.801131 2.813251 3.860850 8 H 4.091121 3.480689 2.126780 1.080368 2.478307 9 H 1.080368 2.126780 3.480689 4.091121 4.289171 10 H 2.813251 2.801131 2.134652 1.080696 3.097759 6 7 8 9 10 6 H 0.000000 7 H 3.097759 0.000000 8 H 4.289171 3.851869 0.000000 9 H 2.478307 1.803719 5.170429 0.000000 10 H 3.860850 2.240335 1.803719 3.851869 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.505685 -0.510645 2 6 0 0.000000 0.734175 0.579225 3 6 0 0.000000 -0.734175 0.579225 4 6 0 0.000000 -1.505685 -0.510645 5 1 0 0.000000 -1.185103 1.576839 6 1 0 0.000000 1.185103 1.576839 7 1 0 0.000000 1.120168 -1.520239 8 1 0 0.000000 -2.585214 -0.468080 9 1 0 0.000000 2.585214 -0.468080 10 1 0 0.000000 -1.120168 -1.520239 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7040083 5.8643774 4.5699472 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 2.845332071246 -0.964979626432 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 C2 Shell 2 SP 6 bf 5 - 8 0.000000000000 1.387390265601 1.094576901596 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 C3 Shell 3 SP 6 bf 9 - 12 0.000000000000 -1.387390265601 1.094576901596 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 C4 Shell 4 SP 6 bf 13 - 16 0.000000000000 -2.845332071246 -0.964979626432 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 17 - 17 0.000000000000 -2.239520033895 2.979794384144 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 18 - 18 0.000000000000 2.239520033895 2.979794384144 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 H7 Shell 7 S 6 bf 19 - 19 0.000000000000 2.116809998152 -2.872835462750 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 H8 Shell 8 S 6 bf 20 - 20 0.000000000000 -4.885347116933 -0.884542572381 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.000000000000 4.885347116933 -0.884542572381 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 0.000000000000 -2.116809998152 -2.872835462750 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 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7005873030 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3614\Desktop\ex1\NOV29 HLY ex1 preoptimized fragment.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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) = 0.469142394857E-01 A.U. after 2 cycles NFock= 1 Conv=0.63D-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=872014. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=3.80D-01 Max=3.51D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.52D-02 Max=2.54D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=7.70D-03 Max=3.24D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=9.27D-04 Max=3.80D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=7.46D-05 Max=2.93D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=9.07D-06 Max=3.29D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 15 RMS=7.41D-07 Max=3.24D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 5 RMS=7.70D-08 Max=3.32D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.25D-08 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 1 1 C 1S 0.37194 0.47545 0.36561 -0.23637 0.05422 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY -0.11231 -0.02031 0.09068 -0.13514 0.36357 4 1PZ 0.10744 0.10579 -0.14002 0.32955 0.13869 5 2 C 1S 0.50457 0.32705 -0.29127 0.30670 -0.01055 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY -0.05708 0.22296 0.22201 0.16550 0.30703 8 1PZ -0.09629 -0.10782 -0.24409 0.13906 0.30637 9 3 C 1S 0.50457 -0.32705 -0.29127 -0.30670 -0.01055 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.05708 0.22296 -0.22201 0.16550 -0.30703 12 1PZ -0.09629 0.10782 -0.24409 -0.13906 0.30637 13 4 C 1S 0.37194 -0.47545 0.36561 0.23637 0.05422 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.11231 -0.02031 -0.09068 -0.13514 -0.36357 16 1PZ 0.10744 -0.10579 -0.14002 -0.32955 0.13869 17 5 H 1S 0.17933 -0.14402 -0.20638 -0.26393 0.26154 18 6 H 1S 0.17933 0.14402 -0.20638 0.26393 0.26154 19 7 H 1S 0.15112 0.16815 0.23396 -0.26254 -0.14142 20 8 H 1S 0.12404 -0.21220 0.21788 0.19465 0.26267 21 9 H 1S 0.12404 0.21220 0.21788 -0.19465 0.26267 22 10 H 1S 0.15112 -0.16815 0.23396 0.26254 -0.14142 6 7 8 9 10 (A1)--O (B2)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 1 1 C 1S -0.01543 -0.04072 0.03631 0.00189 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.43716 3 1PY -0.11875 0.49605 0.11054 -0.32813 0.00000 4 1PZ 0.44648 0.03489 0.39248 -0.12051 0.00000 5 2 C 1S 0.01049 -0.04943 -0.08355 -0.05111 0.00000 6 1PX 0.00000 0.00000 0.00000 0.00000 0.55578 7 1PY 0.29680 0.01394 0.00451 0.42190 0.00000 8 1PZ -0.31293 0.28805 -0.35727 0.14983 0.00000 9 3 C 1S 0.01049 0.04943 0.08355 -0.05111 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.55578 11 1PY -0.29680 0.01394 0.00451 -0.42190 0.00000 12 1PZ -0.31293 -0.28805 0.35727 0.14983 0.00000 13 4 C 1S -0.01543 0.04072 -0.03631 0.00189 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.43716 15 1PY 0.11875 0.49605 0.11054 0.32813 0.00000 16 1PZ 0.44648 -0.03489 -0.39248 -0.12051 0.00000 17 5 H 1S -0.11685 -0.16703 0.31695 0.23579 0.00000 18 6 H 1S -0.11685 0.16703 -0.31695 0.23579 0.00000 19 7 H 1S -0.28163 -0.15363 -0.28817 0.20858 0.00000 20 8 H 1S -0.08498 -0.33756 -0.11951 -0.27502 0.00000 21 9 H 1S -0.08498 0.33756 0.11951 -0.27502 0.00000 22 10 H 1S -0.28163 0.15363 0.28817 0.20858 0.00000 11 12 13 14 15 (A2)--O (B1)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- -0.35168 0.01103 0.07396 0.16137 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 0.01008 0.09272 2 1PX 0.56535 0.55578 -0.42472 0.00000 0.00000 3 1PY 0.00000 0.00000 0.00000 0.14126 -0.02299 4 1PZ 0.00000 0.00000 0.00000 0.00649 0.32176 5 2 C 1S 0.00000 0.00000 0.00000 -0.27643 0.02242 6 1PX 0.42472 -0.43716 0.56535 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.58436 -0.01537 8 1PZ 0.00000 0.00000 0.00000 0.02499 0.40276 9 3 C 1S 0.00000 0.00000 0.00000 0.27643 0.02242 10 1PX -0.42472 -0.43716 -0.56535 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.58436 0.01537 12 1PZ 0.00000 0.00000 0.00000 -0.02499 0.40276 13 4 C 1S 0.00000 0.00000 0.00000 -0.01008 0.09272 14 1PX -0.56535 0.55578 0.42472 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.14126 0.02299 16 1PZ 0.00000 0.00000 0.00000 -0.00649 0.32176 17 5 H 1S 0.00000 0.00000 0.00000 0.05688 -0.39937 18 6 H 1S 0.00000 0.00000 0.00000 -0.05688 -0.39937 19 7 H 1S 0.00000 0.00000 0.00000 0.09286 0.24176 20 8 H 1S 0.00000 0.00000 0.00000 0.22256 -0.08029 21 9 H 1S 0.00000 0.00000 0.00000 -0.22256 -0.08029 22 10 H 1S 0.00000 0.00000 0.00000 -0.09286 0.24176 16 17 18 19 20 (B2)--V (B2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 0.21339 0.21557 0.21592 0.23005 0.23271 1 1 C 1S -0.13020 0.16655 -0.11838 0.42466 0.19101 2 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 3 1PY 0.16608 -0.16580 0.44910 0.05160 0.37584 4 1PZ 0.08609 0.42976 -0.08762 -0.17573 0.07586 5 2 C 1S 0.34827 -0.29947 0.25766 -0.01752 0.04058 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00632 -0.15502 0.16027 -0.03833 -0.23903 8 1PZ 0.22196 0.31662 -0.16308 0.14133 -0.13288 9 3 C 1S -0.34827 0.29947 0.25766 -0.01752 -0.04058 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00632 -0.15502 -0.16027 0.03833 -0.23903 12 1PZ -0.22196 -0.31662 -0.16308 0.14133 0.13288 13 4 C 1S 0.13020 -0.16655 -0.11838 0.42466 -0.19101 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.16608 -0.16580 -0.44910 -0.05160 0.37584 16 1PZ -0.08609 -0.42976 -0.08762 -0.17573 -0.07586 17 5 H 1S 0.45334 -0.01870 -0.10181 -0.07577 -0.15786 18 6 H 1S -0.45334 0.01870 -0.10181 -0.07577 0.15786 19 7 H 1S 0.26033 0.21392 0.18221 -0.39278 0.05621 20 8 H 1S 0.06455 0.00020 -0.33822 -0.32304 0.46042 21 9 H 1S -0.06455 -0.00020 -0.33822 -0.32304 -0.46042 22 10 H 1S -0.26033 -0.21392 0.18221 -0.39278 -0.05621 21 22 (A1)--V (B2)--V Eigenvalues -- 0.23402 0.24473 1 1 C 1S 0.14785 -0.36582 2 1PX 0.00000 0.00000 3 1PY 0.14257 0.08222 4 1PZ 0.30604 0.16446 5 2 C 1S -0.30091 -0.02263 6 1PX 0.00000 0.00000 7 1PY -0.24436 0.00021 8 1PZ -0.09016 -0.30104 9 3 C 1S -0.30091 0.02263 10 1PX 0.00000 0.00000 11 1PY 0.24436 0.00021 12 1PZ -0.09016 0.30104 13 4 C 1S 0.14785 0.36582 14 1PX 0.00000 0.00000 15 1PY -0.14257 0.08222 16 1PZ 0.30604 -0.16446 17 5 H 1S 0.33465 -0.21732 18 6 H 1S 0.33465 0.21732 19 7 H 1S 0.18354 0.41333 20 8 H 1S -0.24514 -0.15220 21 9 H 1S -0.24514 0.15220 22 10 H 1S 0.18354 -0.41333 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.02144 3 1PY 0.03682 0.00000 1.10351 4 1PZ -0.05118 0.00000 0.05238 1.07861 5 2 C 1S 0.32466 0.00000 -0.30647 0.41106 1.10542 6 1PX 0.00000 0.96615 0.00000 0.00000 0.00000 7 1PY 0.27858 0.00000 -0.10998 0.33484 0.01492 8 1PZ -0.42433 0.00000 0.34971 -0.37441 0.06267 9 3 C 1S -0.00325 0.00000 0.02089 0.00643 0.26362 10 1PX 0.00000 0.00570 0.00000 0.00000 0.00000 11 1PY -0.01264 0.00000 0.03207 -0.01330 0.47552 12 1PZ 0.01100 0.00000 0.00253 0.00860 -0.02934 13 4 C 1S -0.01940 0.00000 0.01241 0.00787 -0.00325 14 1PX 0.00000 -0.25702 0.00000 0.00000 0.00000 15 1PY -0.01241 0.00000 0.00432 0.00364 -0.02089 16 1PZ 0.00787 0.00000 -0.00364 -0.02159 0.00643 17 5 H 1S 0.03979 0.00000 -0.03298 0.04040 -0.02344 18 6 H 1S -0.00909 0.00000 0.00393 -0.02501 0.56166 19 7 H 1S 0.55322 0.00000 -0.31633 -0.74841 0.00425 20 8 H 1S 0.00667 0.00000 -0.00198 -0.00507 0.05298 21 9 H 1S 0.55666 0.00000 0.80863 0.06287 -0.01490 22 10 H 1S 0.00204 0.00000 -0.01234 0.00034 -0.02032 6 7 8 9 10 6 1PX 0.97856 7 1PY 0.00000 0.98043 8 1PZ 0.00000 0.03418 1.04933 9 3 C 1S 0.00000 -0.47552 -0.02934 1.10542 10 1PX 0.25702 0.00000 0.00000 0.00000 0.97856 11 1PY 0.00000 -0.67116 -0.02866 -0.01492 0.00000 12 1PZ 0.00000 0.02866 0.08301 0.06267 0.00000 13 4 C 1S 0.00000 0.01264 0.01100 0.32466 0.00000 14 1PX 0.00570 0.00000 0.00000 0.00000 0.96615 15 1PY 0.00000 0.03207 -0.00253 0.30647 0.00000 16 1PZ 0.00000 0.01330 0.00860 0.41106 0.00000 17 5 H 1S 0.00000 0.02472 0.00522 0.56166 0.00000 18 6 H 1S 0.00000 0.33148 0.73531 -0.02344 0.00000 19 7 H 1S 0.00000 -0.01018 0.01692 -0.02032 0.00000 20 8 H 1S 0.00000 -0.07932 -0.00771 -0.01490 0.00000 21 9 H 1S 0.00000 0.00206 0.01065 0.05298 0.00000 22 10 H 1S 0.00000 0.02741 0.00067 0.00425 0.00000 11 12 13 14 15 11 1PY 0.98043 12 1PZ -0.03418 1.04933 13 4 C 1S -0.27858 -0.42433 1.12018 14 1PX 0.00000 0.00000 0.00000 1.02144 15 1PY -0.10998 -0.34971 -0.03682 0.00000 1.10351 16 1PZ -0.33484 -0.37441 -0.05118 0.00000 -0.05238 17 5 H 1S -0.33148 0.73531 -0.00909 0.00000 -0.00393 18 6 H 1S -0.02472 0.00522 0.03979 0.00000 0.03298 19 7 H 1S -0.02741 0.00067 0.00204 0.00000 0.01234 20 8 H 1S -0.00206 0.01065 0.55666 0.00000 -0.80863 21 9 H 1S 0.07932 -0.00771 0.00667 0.00000 0.00198 22 10 H 1S 0.01018 0.01692 0.55322 0.00000 0.31633 16 17 18 19 20 16 1PZ 1.07861 17 5 H 1S -0.02501 0.86232 18 6 H 1S 0.04040 -0.01269 0.86232 19 7 H 1S 0.00034 0.00664 0.08904 0.84848 20 8 H 1S 0.06287 -0.02250 -0.01326 -0.00268 0.85173 21 9 H 1S -0.00507 -0.01326 -0.02250 -0.00074 0.00713 22 10 H 1S -0.74841 0.08904 0.00664 0.03309 -0.00074 21 22 21 9 H 1S 0.85173 22 10 H 1S -0.00268 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.02144 3 1PY 0.00000 0.00000 1.10351 4 1PZ 0.00000 0.00000 0.00000 1.07861 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10542 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PX 0.97856 7 1PY 0.00000 0.98043 8 1PZ 0.00000 0.00000 1.04933 9 3 C 1S 0.00000 0.00000 0.00000 1.10542 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97856 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PY 0.98043 12 1PZ 0.00000 1.04933 13 4 C 1S 0.00000 0.00000 1.12018 14 1PX 0.00000 0.00000 0.00000 1.02144 15 1PY 0.00000 0.00000 0.00000 0.00000 1.10351 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PZ 1.07861 17 5 H 1S 0.00000 0.86232 18 6 H 1S 0.00000 0.00000 0.86232 19 7 H 1S 0.00000 0.00000 0.00000 0.84848 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85173 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 0.85173 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.12018 2 1PX 1.02144 3 1PY 1.10351 4 1PZ 1.07861 5 2 C 1S 1.10542 6 1PX 0.97856 7 1PY 0.98043 8 1PZ 1.04933 9 3 C 1S 1.10542 10 1PX 0.97856 11 1PY 0.98043 12 1PZ 1.04933 13 4 C 1S 1.12018 14 1PX 1.02144 15 1PY 1.10351 16 1PZ 1.07861 17 5 H 1S 0.86232 18 6 H 1S 0.86232 19 7 H 1S 0.84848 20 8 H 1S 0.85173 21 9 H 1S 0.85173 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323740 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113730 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113730 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323740 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862325 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862325 7 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.848475 0.000000 0.000000 0.000000 8 H 0.000000 0.851730 0.000000 0.000000 9 H 0.000000 0.000000 0.851730 0.000000 10 H 0.000000 0.000000 0.000000 0.848475 Mulliken charges: 1 1 C -0.323740 2 C -0.113730 3 C -0.113730 4 C -0.323740 5 H 0.137675 6 H 0.137675 7 H 0.151525 8 H 0.148270 9 H 0.148270 10 H 0.151525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023946 2 C 0.023946 3 C 0.023946 4 C -0.023946 APT charges: 1 1 C -0.417555 2 C -0.088049 3 C -0.088049 4 C -0.417555 5 H 0.148770 6 H 0.148770 7 H 0.158491 8 H 0.198340 9 H 0.198340 10 H 0.158491 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060723 2 C 0.060721 3 C 0.060721 4 C -0.060723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0732 Tot= 0.0732 N-N= 7.070058730303D+01 E-N=-1.145166582051D+02 KE=-1.311494736457D+01 Symmetry A1 KE=-6.605507817010D+00 Symmetry A2 KE=-6.697902130084D-01 Symmetry B1 KE=-8.048969061925D-01 Symmetry B2 KE=-5.034752428363D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -1.034433 -1.014434 2 (B2)--O -0.940362 -0.918025 3 (A1)--O -0.809634 -0.795560 4 (B2)--O -0.676662 -0.666207 5 (A1)--O -0.620607 -0.584028 6 (A1)--O -0.550785 -0.482112 7 (B2)--O -0.520898 -0.489662 8 (B2)--O -0.456013 -0.443482 9 (A1)--O -0.439392 -0.426621 10 (B1)--O -0.437407 -0.402448 11 (A2)--O -0.351677 -0.334895 12 (B1)--V 0.011033 -0.246705 13 (A2)--V 0.073961 -0.204910 14 (B2)--V 0.161368 -0.165058 15 (A1)--V 0.189868 -0.192092 16 (B2)--V 0.213389 -0.227184 17 (B2)--V 0.215571 -0.130116 18 (A1)--V 0.215923 -0.165454 19 (A1)--V 0.230048 -0.221607 20 (B2)--V 0.232714 -0.178880 21 (A1)--V 0.234021 -0.179247 22 (B2)--V 0.244735 -0.191821 Total kinetic energy from orbitals=-1.311494736457D+01 Exact polarizability: 6.698 0.000 52.718 0.000 0.000 38.974 Approx polarizability: 4.226 0.000 31.958 0.000 0.000 31.704 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 --- -81.5287 -0.1223 -0.0097 -0.0009 4.8734 5.6601 Low frequencies --- 9.8594 283.3614 479.5029 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.0202755 1.6621784 1.5545636 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 A2 A1 B1 Frequencies -- -81.5256 283.3614 479.5028 Red. masses -- 1.5051 2.5507 1.1348 Frc consts -- 0.0059 0.1207 0.1537 IR Inten -- 0.0000 0.5846 7.9232 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.24 0.07 -0.04 0.00 0.00 2 6 -0.13 0.00 0.00 0.00 0.00 -0.10 0.07 0.00 0.00 3 6 0.13 0.00 0.00 0.00 0.00 -0.10 0.07 0.00 0.00 4 6 -0.08 0.00 0.00 0.00 -0.24 0.07 -0.04 0.00 0.00 5 1 0.50 0.00 0.00 0.00 0.11 -0.03 -0.22 0.00 0.00 6 1 -0.50 0.00 0.00 0.00 -0.11 -0.03 -0.22 0.00 0.00 7 1 0.46 0.00 0.00 0.00 0.49 -0.02 0.39 0.00 0.00 8 1 0.11 0.00 0.00 0.00 -0.23 0.35 -0.54 0.00 0.00 9 1 -0.11 0.00 0.00 0.00 0.23 0.35 -0.54 0.00 0.00 10 1 -0.46 0.00 0.00 0.00 -0.49 -0.02 0.39 0.00 0.00 4 5 6 B2 A2 A1 Frequencies -- 559.2261 680.7573 910.6017 Red. masses -- 2.3533 1.3048 1.5082 Frc consts -- 0.4336 0.3563 0.7368 IR Inten -- 0.1802 0.0000 4.4396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.06 -0.01 0.00 0.00 0.00 -0.12 -0.02 2 6 0.00 0.13 0.19 0.12 0.00 0.00 0.00 -0.08 -0.01 3 6 0.00 0.13 -0.19 -0.12 0.00 0.00 0.00 0.08 -0.01 4 6 0.00 -0.08 -0.06 0.01 0.00 0.00 0.00 0.12 -0.02 5 1 0.00 0.04 -0.20 -0.12 0.00 0.00 0.00 -0.03 -0.05 6 1 0.00 0.04 0.20 0.12 0.00 0.00 0.00 0.03 -0.05 7 1 0.00 -0.48 0.19 0.40 0.00 0.00 0.00 0.37 -0.16 8 1 0.00 -0.08 0.35 0.56 0.00 0.00 0.00 0.11 0.55 9 1 0.00 -0.08 -0.35 -0.56 0.00 0.00 0.00 -0.11 0.55 10 1 0.00 -0.48 -0.19 -0.40 0.00 0.00 0.00 -0.37 -0.16 7 8 9 B1 A2 A2 Frequencies -- 937.9561 985.8425 1041.9560 Red. masses -- 1.1600 1.4432 1.3555 Frc consts -- 0.6013 0.8264 0.8671 IR Inten -- 40.5703 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 2 6 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 0.00 0.00 3 6 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.00 4 6 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 5 1 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 0.00 0.00 6 1 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 0.00 0.00 7 1 -0.25 0.00 0.00 -0.20 0.00 0.00 -0.51 0.00 0.00 8 1 0.21 0.00 0.00 -0.06 0.00 0.00 0.48 0.00 0.00 9 1 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 0.00 0.00 10 1 -0.25 0.00 0.00 0.20 0.00 0.00 0.51 0.00 0.00 10 11 12 B2 B1 A1 Frequencies -- 1043.9759 1048.8935 1132.8974 Red. masses -- 1.5816 1.3259 1.7299 Frc consts -- 1.0156 0.8594 1.3081 IR Inten -- 28.3798 157.4723 0.2455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.04 0.12 0.00 0.00 0.00 -0.02 0.07 2 6 0.00 -0.07 -0.08 -0.03 0.00 0.00 0.00 -0.14 -0.09 3 6 0.00 -0.07 0.08 -0.03 0.00 0.00 0.00 0.14 -0.09 4 6 0.00 0.12 -0.04 0.12 0.00 0.00 0.00 0.02 0.07 5 1 0.00 -0.23 -0.01 -0.05 0.00 0.00 0.00 0.57 0.13 6 1 0.00 -0.23 0.01 -0.05 0.00 0.00 0.00 -0.57 0.13 7 1 0.00 -0.37 0.17 -0.51 0.00 0.00 0.00 -0.31 0.15 8 1 0.00 0.09 0.50 -0.47 0.00 0.00 0.00 0.04 -0.02 9 1 0.00 0.09 -0.50 -0.47 0.00 0.00 0.00 -0.04 -0.02 10 1 0.00 -0.37 -0.17 -0.51 0.00 0.00 0.00 0.31 0.15 13 14 15 B2 A1 B2 Frequencies -- 1268.7965 1299.6389 1330.9441 Red. masses -- 1.1185 1.2637 1.1004 Frc consts -- 1.0609 1.2576 1.1485 IR Inten -- 0.5113 0.0127 10.2102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.06 0.00 -0.02 -0.05 0.00 0.02 -0.04 2 6 0.00 -0.04 -0.02 0.00 0.08 0.05 0.00 0.03 -0.03 3 6 0.00 -0.04 0.02 0.00 -0.08 0.05 0.00 0.03 0.03 4 6 0.00 0.01 -0.06 0.00 0.02 -0.05 0.00 0.02 0.04 5 1 0.00 0.58 0.28 0.00 0.52 0.30 0.00 -0.19 -0.07 6 1 0.00 0.58 -0.28 0.00 -0.52 0.30 0.00 -0.19 0.07 7 1 0.00 -0.22 0.14 0.00 0.31 -0.16 0.00 -0.45 0.14 8 1 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 9 1 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.49 10 1 0.00 -0.22 -0.14 0.00 -0.31 -0.16 0.00 -0.45 -0.14 16 17 18 A1 A1 B2 Frequencies -- 1351.6166 1774.6599 1778.2227 Red. masses -- 1.2910 9.0347 8.1746 Frc consts -- 1.3896 16.7647 15.2296 IR Inten -- 31.9587 0.2050 0.1425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.07 0.00 0.22 -0.30 0.00 -0.22 0.31 2 6 0.00 -0.09 -0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 3 6 0.00 0.09 -0.01 0.00 0.36 0.30 0.00 0.25 0.35 4 6 0.00 0.02 0.07 0.00 -0.22 -0.30 0.00 -0.22 -0.31 5 1 0.00 -0.12 -0.08 0.00 0.03 0.22 0.00 -0.29 0.05 6 1 0.00 0.12 -0.08 0.00 -0.03 0.22 0.00 -0.29 -0.05 7 1 0.00 0.42 -0.11 0.00 -0.12 -0.19 0.00 0.12 0.18 8 1 0.00 0.01 -0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 9 1 0.00 -0.01 -0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 10 1 0.00 -0.42 -0.11 0.00 0.12 -0.19 0.00 0.12 -0.18 19 20 21 B2 A1 B2 Frequencies -- 2719.6125 2722.3060 2744.3977 Red. masses -- 1.0794 1.0846 1.0824 Frc consts -- 4.7038 4.7358 4.8034 IR Inten -- 30.8065 0.9774 49.2486 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 0.03 0.02 2 6 0.00 0.01 0.02 0.00 0.00 -0.02 0.00 0.02 0.04 3 6 0.00 0.01 -0.02 0.00 0.00 -0.02 0.00 0.02 -0.04 4 6 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 0.03 -0.02 5 1 0.00 -0.16 0.37 0.00 -0.13 0.29 0.00 -0.23 0.54 6 1 0.00 -0.16 -0.37 0.00 0.13 0.29 0.00 -0.23 -0.54 7 1 0.00 0.13 0.41 0.00 -0.14 -0.44 0.00 -0.07 -0.24 8 1 0.00 0.38 0.01 0.00 0.43 0.01 0.00 -0.30 -0.01 9 1 0.00 0.38 -0.01 0.00 -0.43 0.01 0.00 -0.30 0.01 10 1 0.00 0.13 -0.41 0.00 0.14 -0.44 0.00 -0.07 0.24 22 23 24 A1 B2 A1 Frequencies -- 2753.8023 2782.6857 2789.2470 Red. masses -- 1.0852 1.0552 1.0544 Frc consts -- 4.8486 4.8140 4.8329 IR Inten -- 134.5399 141.8532 73.9155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 0.03 -0.04 0.00 0.03 -0.04 2 6 0.00 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.02 0.00 0.03 0.04 0.00 -0.03 -0.04 5 1 0.00 0.26 -0.58 0.00 0.02 -0.04 0.00 -0.01 0.02 6 1 0.00 -0.26 -0.58 0.00 0.02 0.04 0.00 0.01 0.02 7 1 0.00 -0.06 -0.20 0.00 0.18 0.46 0.00 0.17 0.46 8 1 0.00 0.23 0.00 0.00 -0.50 0.02 0.00 0.51 -0.02 9 1 0.00 -0.23 0.00 0.00 -0.50 -0.02 0.00 -0.51 -0.02 10 1 0.00 0.06 -0.20 0.00 0.18 -0.46 0.00 -0.17 0.46 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 87.16869 307.74643 394.91511 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.99363 0.28145 0.21932 Rotational constants (GHZ): 20.70401 5.86438 4.56995 1 imaginary frequencies ignored. Zero-point vibrational energy 205882.7 (Joules/Mol) 49.20715 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.69 689.90 804.60 979.46 1310.15 (Kelvin) 1349.51 1418.41 1499.14 1502.05 1509.12 1629.98 1825.51 1869.89 1914.93 1944.67 2553.34 2558.46 3912.91 3916.79 3948.57 3962.10 4003.66 4013.10 Zero-point correction= 0.078417 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052967 Sum of electronic and zero-point Energies= 0.125331 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099881 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.151 64.215 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.498 Vibrational 50.013 8.189 3.833 Vibration 1 0.682 1.704 1.513 Vibration 2 0.836 1.296 0.711 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.433604D-24 -24.362907 -56.097666 Total V=0 0.508323D+12 11.706140 26.954383 Vib (Bot) 0.150708D-35 -35.821864 -82.482890 Vib (Bot) 1 0.677295D+00 -0.169222 -0.389648 Vib (Bot) 2 0.348940D+00 -0.457249 -1.052854 Vib (Bot) 3 0.278134D+00 -0.555746 -1.279654 Vib (V=0) 0.176678D+01 0.247183 0.569159 Vib (V=0) 1 0.134186D+01 0.127707 0.294057 Vib (V=0) 2 0.110972D+01 0.045214 0.104108 Vib (V=0) 3 0.107215D+01 0.030257 0.069668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.184224D+05 4.265345 9.821320 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018425 0.000042471 0.000000000 2 6 -0.000020076 0.000079661 0.000000000 3 6 0.000020076 0.000079661 0.000000000 4 6 -0.000018425 0.000042471 0.000000000 5 1 -0.000047658 -0.000085024 0.000000000 6 1 0.000047658 -0.000085024 0.000000000 7 1 -0.000013491 -0.000021024 0.000000000 8 1 -0.000006367 -0.000016084 0.000000000 9 1 0.000006367 -0.000016084 0.000000000 10 1 0.000013491 -0.000021024 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085024 RMS 0.000035885 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097106 RMS 0.000026586 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 0.02668 Eigenvalues --- 0.04665 0.04665 0.08556 0.08612 0.10523 Eigenvalues --- 0.10527 0.11166 0.11552 0.13745 0.16948 Eigenvalues --- 0.26849 0.26928 0.27677 0.27882 0.28076 Eigenvalues --- 0.28148 0.43037 0.77065 0.78354 Eigenvalue 1 is -9.48D-04 should be greater than 0.000000 Eigenvector: D5 D6 D7 D8 D12 1 0.51728 0.49949 0.49949 0.48171 0.02237 D2 D11 D4 D3 D9 1 0.02237 0.01126 0.01126 -0.00753 -0.00753 Angle between quadratic step and forces= 30.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010921 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.27D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52336 -0.00001 0.00000 -0.00002 -0.00002 2.52334 R2 2.04222 0.00001 0.00000 0.00006 0.00006 2.04228 R3 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R4 2.77478 -0.00004 0.00000 -0.00002 -0.00002 2.77476 R5 2.06886 -0.00010 0.00000 -0.00036 -0.00036 2.06849 R6 2.52336 -0.00001 0.00000 -0.00002 -0.00002 2.52334 R7 2.06886 -0.00010 0.00000 -0.00036 -0.00036 2.06849 R8 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R9 2.04222 0.00001 0.00000 0.00006 0.00006 2.04228 A1 2.16082 0.00002 0.00000 0.00017 0.00017 2.16099 A2 2.14739 0.00001 0.00000 0.00012 0.00012 2.14751 A3 1.97497 -0.00002 0.00000 -0.00029 -0.00029 1.97469 A4 2.18680 0.00000 0.00000 -0.00004 -0.00004 2.18676 A5 2.10107 0.00001 0.00000 0.00009 0.00009 2.10116 A6 1.99532 -0.00001 0.00000 -0.00005 -0.00005 1.99527 A7 2.18680 0.00000 0.00000 -0.00004 -0.00004 2.18676 A8 1.99532 -0.00001 0.00000 -0.00005 -0.00005 1.99527 A9 2.10107 0.00001 0.00000 0.00009 0.00009 2.10116 A10 2.14739 0.00001 0.00000 0.00012 0.00012 2.14751 A11 2.16082 0.00002 0.00000 0.00017 0.00017 2.16099 A12 1.97497 -0.00002 0.00000 -0.00029 -0.00029 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 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-4.861324D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0804 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4684 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0948 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3353 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0948 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.0804 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,7) 123.8061 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.0364 -DE/DX = 0.0 ! ! A3 A(7,1,9) 113.1575 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2943 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3824 -DE/DX = 0.0 ! ! A6 A(3,2,6) 114.3233 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.2943 -DE/DX = 0.0 ! ! A8 A(2,3,5) 114.3233 -DE/DX = 0.0 ! ! A9 A(4,3,5) 120.3824 -DE/DX = 0.0 ! ! A10 A(3,4,8) 123.0364 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.8061 -DE/DX = 0.0 ! ! A12 A(8,4,10) 113.1575 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(6,2,3,5) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) 0.0 -DE/DX = 0.0 ! ! D11 D(5,3,4,8) 0.0 -DE/DX = 0.0 ! ! D12 D(5,3,4,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RPM6|ZDO|C4H6|LH3614|29-Nov-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||NOV24 HLY ex1 preoptimized fragment||0,1|C,-2.506230993,0.3847665673,0.|C,- 1.734721418,1.4746369417,0.|C,-0.266370802,1.4746369417,0.|C,0.5051387 73,0.3847665673,0.|H,0.1845568501,2.4722510667,0.|H,-2.1856490701,2.47 22510667,0.|H,-2.1207137159,-0.6248272586,0.|H,1.5846682403,0.42733202 3,0.|H,-3.5857604603,0.427332023,0.|H,0.1196214959,-0.6248272586,0.||V ersion=EM64W-G09RevD.01|State=1-A1|HF=0.0469142|RMSD=6.350e-010|RMSF=3 .588e-005|ZeroPoint=0.0784166|Thermal=0.082533|Dipole=0.,0.0287923,0.| DipoleDeriv=-0.498599,0.0098618,0.,-0.0584211,-0.3521186,0.,0.,0.,-0.4 019466,0.0466412,-0.048486,0.,-0.0766937,-0.190218,0.,0.,0.,-0.1205694 ,0.0466412,0.048486,0.,0.0766937,-0.190218,0.,0.,0.,-0.1205694,-0.4985 99,-0.0098618,0.,0.0584211,-0.3521186,0.,0.,0.,-0.4019466,0.078063,0.0 796321,0.,0.0220255,0.2118778,0.,0.,0.,0.1563688,0.078063,-0.0796321,0 .,-0.0220255,0.2118778,0.,0.,0.,0.1563688,0.0663114,-0.0356156,0.,0.08 26335,0.2162441,0.,0.,0.,0.1929182,0.3075802,-0.0405742,0.,0.0288208,0 .1142084,0.,0.,0.,0.1732327,0.3075802,0.0405742,0.,-0.0288208,0.114208 4,0.,0.,0.,0.1732327,0.0663114,0.0356156,0.,-0.0826335,0.2162441,0.,0. ,0.,0.1929182|Polar=52.7181909,0.,38.9735579,0.,0.,6.6982363|HyperPola r=0.,-1.713743,0.,13.2427802,0.,0.,0.,0.,-0.4417288,0.|PG=C02V [SGV(C4 H6)]|NImag=1||0.57208531,0.20744967,0.71290152,0.,0.,0.12948851,-0.239 74099,-0.24130581,0.,0.66572601,-0.25313690,-0.43247282,0.,0.19775231, 0.73147688,0.,0.,-0.05750651,0.,0.,0.13820087,-0.04650985,-0.02984240, 0.,-0.26016995,0.01347637,0.,0.66572601,-0.02694326,0.00196852,0.,-0.0 1347637,-0.06330247,0.,-0.19775231,0.73147688,0.,0.,0.00521537,0.,0.,- 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44923,-0.04211017,0.,-0.06361696,-0.19952335,0.,0.00123233,-0.00215931 ,0.,-0.00012473,-0.00008085,0.,0.00024491,0.00060407,0.,-0.00802862,-0 .00426503,0.,0.00029908,-0.00006357,0.,0.06854140,0.24847002,0.,0.,-0. 00003689,0.,0.,-0.00454750,0.,0.,0.00692117,0.,0.,-0.04332493,0.,0.,0. 00925304,0.,0.,0.00020712,0.,0.,0.00018708,0.,0.,0.00862749,0.,0.,0.00 040630,0.,0.,0.02230716||-0.00001842,-0.00004247,0.,0.00002008,-0.0000 7966,0.,-0.00002008,-0.00007966,0.,0.00001842,-0.00004247,0.,0.0000476 6,0.00008502,0.,-0.00004766,0.00008502,0.,0.00001349,0.00002102,0.,0.0 0000637,0.00001608,0.,-0.00000637,0.00001608,0.,-0.00001349,0.00002102 ,0.|||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN 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 Nov 29 22:34:19 2016.