Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7008. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangem ent\BUTADIENEJMOL.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.53851 0.47778 0.10227 C -0.71942 -0.54315 -0.15228 C 0.71944 -0.54316 0.15232 C 1.5385 0.47783 -0.10223 H -2.59586 0.45778 -0.11743 H 1.08528 -1.47005 0.60334 H 2.59591 0.45774 0.11714 H -1.21338 1.40436 0.55457 H 1.21333 1.40436 -0.55459 H -1.08524 -1.46997 -0.60353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 estimate D2E/DX2 ! ! R2 R(1,5) 1.0801 estimate D2E/DX2 ! ! R3 R(1,8) 1.0811 estimate D2E/DX2 ! ! R4 R(2,3) 1.4707 estimate D2E/DX2 ! ! R5 R(2,10) 1.0938 estimate D2E/DX2 ! ! R6 R(3,4) 1.3334 estimate D2E/DX2 ! ! R7 R(3,6) 1.0938 estimate D2E/DX2 ! ! R8 R(4,7) 1.0801 estimate D2E/DX2 ! ! R9 R(4,9) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,5) 123.2519 estimate D2E/DX2 ! ! A2 A(2,1,8) 123.4583 estimate D2E/DX2 ! ! A3 A(5,1,8) 113.2886 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.1544 estimate D2E/DX2 ! ! A5 A(1,2,10) 121.4708 estimate D2E/DX2 ! ! A6 A(3,2,10) 114.3703 estimate D2E/DX2 ! ! A7 A(2,3,4) 124.1521 estimate D2E/DX2 ! ! A8 A(2,3,6) 114.3694 estimate D2E/DX2 ! ! A9 A(4,3,6) 121.4739 estimate D2E/DX2 ! ! A10 A(3,4,7) 123.2524 estimate D2E/DX2 ! ! A11 A(3,4,9) 123.4577 estimate D2E/DX2 ! ! A12 A(7,4,9) 113.2885 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -179.2805 estimate D2E/DX2 ! ! D2 D(5,1,2,10) -0.0965 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 0.2827 estimate D2E/DX2 ! ! D4 D(8,1,2,10) 179.4667 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -44.5939 estimate D2E/DX2 ! ! D6 D(1,2,3,6) 136.1832 estimate D2E/DX2 ! ! D7 D(10,2,3,4) 136.1701 estimate D2E/DX2 ! ! D8 D(10,2,3,6) -43.0528 estimate D2E/DX2 ! ! D9 D(2,3,4,7) -179.2594 estimate D2E/DX2 ! ! D10 D(2,3,4,9) 0.2776 estimate D2E/DX2 ! ! D11 D(6,3,4,7) -0.0893 estimate D2E/DX2 ! ! D12 D(6,3,4,9) 179.4476 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538513 0.477783 0.102267 2 6 0 -0.719422 -0.543154 -0.152278 3 6 0 0.719435 -0.543157 0.152321 4 6 0 1.538495 0.477826 -0.102228 5 1 0 -2.595864 0.457778 -0.117425 6 1 0 1.085278 -1.470054 0.603343 7 1 0 2.595913 0.457741 0.117141 8 1 0 -1.213382 1.404356 0.554568 9 1 0 1.213327 1.404361 -0.554588 10 1 0 -1.085242 -1.469966 -0.603532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333423 0.000000 3 C 2.478538 1.470745 0.000000 4 C 3.083796 2.478527 1.333439 0.000000 5 H 1.080118 2.126997 3.473592 4.134436 0.000000 6 H 3.305968 2.164959 1.093801 2.120725 4.217446 7 H 4.134501 3.473589 2.127018 1.080120 5.197073 8 H 1.081122 2.129888 2.773155 2.977023 1.805226 9 H 2.977017 2.773119 2.129900 1.081125 3.949312 10 H 2.120692 1.093817 2.164982 3.305933 2.496893 6 7 8 9 10 6 H 0.000000 7 H 2.496959 0.000000 8 H 3.680822 3.949449 0.000000 9 H 3.101526 1.805229 2.668172 0.000000 10 H 2.483486 4.217384 3.101506 3.680702 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538513 -0.477783 -0.102267 2 6 0 -0.719422 0.543154 0.152278 3 6 0 0.719435 0.543157 -0.152321 4 6 0 1.538495 -0.477826 0.102228 5 1 0 -2.595864 -0.457778 0.117425 6 1 0 1.085278 1.470054 -0.603343 7 1 0 2.595913 -0.457741 -0.117141 8 1 0 -1.213382 -1.404356 -0.554568 9 1 0 1.213327 -1.404361 0.554588 10 1 0 -1.085242 1.469966 0.603532 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5172327 5.5939913 4.6170434 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907368297037 -0.902878526985 -0.193256685423 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 -1.359510468538 1.026412673106 0.287763653073 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 1.359535205848 1.026418115960 -0.287845037278 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 2.907334131654 -0.902960269206 0.193182860122 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 -4.905472110223 -0.865074389381 0.221901028163 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 2.050878429278 2.777999541808 -1.140153097184 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 4.905564562797 -0.865005286153 -0.221364471923 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 -2.292959895471 -2.653847790253 -1.047981705053 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 2.292855518737 -2.653857620592 1.048019373594 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 -2.050809936687 2.777833587320 1.140510129442 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6102706815 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522567164E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94202 -0.80281 -0.68311 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53673 -0.47186 -0.43499 -0.41331 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15999 0.19574 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94202 -0.80281 -0.68311 -0.61423 1 1 C 1S 0.36781 -0.47758 0.37312 -0.22776 0.04130 2 1PX 0.11687 -0.02859 -0.10603 0.12952 -0.34812 3 1PY 0.10336 -0.09705 -0.13101 0.29622 0.14100 4 1PZ 0.02205 -0.02766 -0.01881 0.11767 0.09472 5 2 C 1S 0.50841 -0.32403 -0.28403 0.30964 -0.00227 6 1PX 0.05419 0.22633 -0.23249 -0.14595 -0.29114 7 1PY -0.08923 0.10312 -0.23129 0.13394 0.30504 8 1PZ -0.03971 0.01369 -0.01213 0.12962 0.11797 9 3 C 1S 0.50839 0.32406 -0.28403 -0.30964 -0.00226 10 1PX -0.05421 0.22631 0.23249 -0.14596 0.29116 11 1PY -0.08922 -0.10312 -0.23131 -0.13395 0.30506 12 1PZ 0.03972 0.01371 0.01213 0.12960 -0.11790 13 4 C 1S 0.36779 0.47759 0.37315 0.22774 0.04129 14 1PX -0.11686 -0.02859 0.10603 0.12951 0.34812 15 1PY 0.10337 0.09706 -0.13101 -0.29620 0.14101 16 1PZ -0.02203 -0.02764 0.01884 0.11770 -0.09465 17 5 H 1S 0.12216 -0.21093 0.22885 -0.17461 0.25329 18 6 H 1S 0.18135 0.13799 -0.19872 -0.27755 0.26567 19 7 H 1S 0.12215 0.21093 0.22887 0.17460 0.25329 20 8 H 1S 0.14536 -0.17417 0.22754 -0.26519 -0.14760 21 9 H 1S 0.14536 0.17417 0.22755 0.26518 -0.14760 22 10 H 1S 0.18136 -0.13797 -0.19870 0.27756 0.26566 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53673 -0.47186 -0.43499 -0.41331 1 1 C 1S -0.01899 0.01249 -0.01538 0.00804 0.04583 2 1PX 0.15655 0.44844 0.19207 0.31083 0.14292 3 1PY 0.40264 0.07137 -0.38444 -0.11577 -0.06708 4 1PZ 0.16566 -0.15131 -0.08605 -0.12740 0.42741 5 2 C 1S 0.00867 0.05364 0.08175 -0.05075 -0.02548 6 1PX -0.31052 -0.04408 0.06041 -0.40068 0.08553 7 1PY -0.30629 -0.24122 0.20663 0.14850 -0.32695 8 1PZ -0.00021 -0.24783 0.25023 0.11126 0.38960 9 3 C 1S 0.00868 -0.05363 -0.08175 -0.05076 0.02546 10 1PX 0.31051 -0.04407 0.06035 0.40070 0.08552 11 1PY -0.30630 0.24129 -0.20667 0.14850 0.32685 12 1PZ 0.00014 -0.24778 0.25020 -0.11117 0.38964 13 4 C 1S -0.01898 -0.01247 0.01536 0.00804 -0.04588 14 1PX -0.15651 0.44849 0.19211 -0.31083 0.14283 15 1PY 0.40264 -0.07138 0.38445 -0.11575 0.06710 16 1PZ -0.16574 -0.15119 -0.08604 0.12734 0.42741 17 5 H 1S -0.09527 -0.32551 -0.17133 -0.27260 -0.01833 18 6 H 1S -0.11289 0.17832 -0.25739 0.23393 0.14549 19 7 H 1S -0.09524 0.32553 0.17136 -0.27258 0.01833 20 8 H 1S -0.27097 0.09252 0.31050 0.21707 -0.04659 21 9 H 1S -0.27099 -0.09250 -0.31052 0.21705 0.04657 22 10 H 1S -0.11289 -0.17831 0.25738 0.23394 -0.14551 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15999 0.19574 1 1 C 1S 0.02272 -0.02402 0.03301 -0.00372 -0.08189 2 1PX -0.07059 0.07673 0.10641 0.13602 -0.01774 3 1PY 0.23485 -0.23128 -0.13217 -0.00093 -0.29740 4 1PZ -0.49367 0.48048 0.40995 -0.03071 -0.09040 5 2 C 1S -0.00547 0.00903 -0.00685 0.27189 -0.03607 6 1PX -0.07229 -0.08612 -0.09147 0.57612 -0.04527 7 1PY 0.11074 0.16882 0.21630 -0.02108 -0.35061 8 1PZ -0.41742 -0.41338 -0.49312 -0.12142 -0.20141 9 3 C 1S -0.00548 -0.00902 -0.00691 -0.27188 -0.03599 10 1PX 0.07226 -0.08608 0.09146 0.57613 0.04525 11 1PY 0.11067 -0.16877 0.21623 0.02108 -0.35058 12 1PZ 0.41748 -0.41345 0.49312 -0.12141 0.20133 13 4 C 1S 0.02267 0.02396 0.03307 0.00371 -0.08190 14 1PX 0.07048 0.07664 -0.10633 0.13604 0.01776 15 1PY 0.23487 0.23130 -0.13214 0.00094 -0.29741 16 1PZ 0.49370 0.48053 -0.40993 -0.03065 0.09040 17 5 H 1S -0.01038 0.00735 -0.01032 0.21663 0.08770 18 6 H 1S -0.06058 -0.04699 -0.06012 -0.05923 0.39829 19 7 H 1S -0.01039 -0.00732 -0.01036 -0.21663 0.08768 20 8 H 1S -0.00857 -0.00155 0.00261 -0.09529 -0.25136 21 9 H 1S -0.00857 0.00159 0.00258 0.09530 -0.25133 22 10 H 1S -0.06057 0.04698 -0.06016 0.05922 0.39841 16 17 18 19 20 V V V V V Eigenvalues -- 0.21083 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.07949 0.19027 0.09224 0.17704 0.40751 2 1PX -0.07966 0.22660 0.44261 -0.37042 -0.11963 3 1PY 0.18238 0.36083 0.12695 0.07865 0.09214 4 1PZ 0.10773 0.11598 -0.04465 0.10396 0.05672 5 2 C 1S 0.24522 -0.39070 -0.26662 0.04312 -0.23191 6 1PX 0.04801 0.15162 0.17611 0.22218 0.20535 7 1PY 0.29876 0.22515 0.14653 -0.12014 0.03906 8 1PZ 0.07878 0.03272 0.04450 -0.08821 -0.00875 9 3 C 1S -0.24520 0.39101 -0.26624 -0.04253 -0.23195 10 1PX 0.04803 0.15183 -0.17595 0.22270 -0.20476 11 1PY -0.29884 -0.22527 0.14634 0.12006 0.03939 12 1PZ 0.07872 0.03276 -0.04447 -0.08819 0.00847 13 4 C 1S 0.07948 -0.19042 0.09207 -0.17805 0.40716 14 1PX -0.07968 0.22700 -0.44241 -0.37074 0.11874 15 1PY -0.18247 -0.36097 0.12657 -0.07892 0.09185 16 1PZ 0.10779 0.11596 0.04470 0.10400 -0.05633 17 5 H 1S -0.04499 0.02362 0.34992 -0.45926 -0.39327 18 6 H 1S 0.43714 -0.15057 0.10880 -0.14952 0.18323 19 7 H 1S 0.04502 -0.02390 0.34989 0.46023 -0.39218 20 8 H 1S 0.30232 0.13368 -0.13388 0.08361 -0.15105 21 9 H 1S -0.30241 -0.13351 -0.13405 -0.08324 -0.15142 22 10 H 1S -0.43710 0.15038 0.10897 0.14904 0.18369 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20158 -0.37807 2 1PX -0.07853 -0.06689 3 1PY 0.30192 0.14906 4 1PZ 0.14621 0.06874 5 2 C 1S -0.17900 -0.01325 6 1PX 0.11225 -0.02098 7 1PY -0.15709 -0.28335 8 1PZ -0.10941 -0.08057 9 3 C 1S -0.17901 0.01335 10 1PX -0.11223 -0.02090 11 1PY -0.15715 0.28335 12 1PZ 0.10939 -0.08056 13 4 C 1S -0.20159 0.37794 14 1PX 0.07853 -0.06689 15 1PY 0.30188 -0.14906 16 1PZ -0.14621 0.06879 17 5 H 1S 0.02438 0.16863 18 6 H 1S 0.27947 -0.20739 19 7 H 1S 0.02440 -0.16854 20 8 H 1S 0.42510 0.40855 21 9 H 1S 0.42506 -0.40847 22 10 H 1S 0.27943 0.20730 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03935 1.09642 3 1PY -0.05134 -0.04585 1.06593 4 1PZ -0.00991 -0.02896 0.02954 1.04957 5 2 C 1S 0.32540 0.32355 0.38960 0.09260 1.10586 6 1PX -0.30043 -0.11406 -0.39583 0.05574 -0.01169 7 1PY -0.39585 -0.40504 -0.19095 -0.40233 0.05837 8 1PZ -0.09600 0.05719 -0.39966 0.79949 0.02512 9 3 C 1S -0.00453 -0.01839 0.00050 0.01515 0.26149 10 1PX 0.01081 0.02879 0.00663 0.00264 -0.46086 11 1PY 0.00785 -0.00176 -0.01071 0.03009 -0.02300 12 1PZ -0.00458 -0.02116 -0.01216 -0.01013 0.10660 13 4 C 1S -0.01060 -0.01277 0.01820 -0.03164 -0.00453 14 1PX 0.01276 0.00769 0.00469 -0.00006 0.01840 15 1PY 0.01820 -0.00471 0.04772 -0.09508 0.00050 16 1PZ 0.03165 -0.00009 0.09508 -0.13928 -0.01515 17 5 H 1S 0.55680 -0.79033 0.04347 0.17581 -0.01423 18 6 H 1S 0.03269 0.04105 0.00358 0.07036 -0.02063 19 7 H 1S 0.00386 0.00206 -0.00700 0.01000 0.05261 20 8 H 1S 0.55357 0.27001 -0.68628 -0.34077 0.00429 21 9 H 1S 0.00229 0.00957 -0.00111 0.00727 -0.01915 22 10 H 1S -0.00798 -0.00465 -0.02167 -0.01317 0.56272 6 7 8 9 10 6 1PX 0.97876 7 1PY -0.02666 1.03799 8 1PZ -0.00894 0.03116 0.99014 9 3 C 1S 0.46084 -0.02299 -0.10663 1.10586 10 1PX -0.63706 0.02242 0.18310 0.01170 0.97876 11 1PY -0.02244 0.09259 0.01956 0.05837 0.02667 12 1PZ 0.18306 -0.01957 0.18107 -0.02512 -0.00893 13 4 C 1S -0.01081 0.00786 0.00459 0.32540 0.30040 14 1PX 0.02878 0.00177 -0.02117 -0.32354 -0.11408 15 1PY -0.00662 -0.01072 0.01216 0.38960 0.39580 16 1PZ 0.00265 -0.03010 -0.01012 -0.09264 0.05568 17 5 H 1S -0.00120 0.00991 0.00283 0.05261 -0.07809 18 6 H 1S -0.02968 0.01342 -0.01623 0.56273 0.27282 19 7 H 1S 0.07808 -0.00600 -0.01771 -0.01424 0.00120 20 8 H 1S 0.01144 0.01450 0.00339 -0.01915 0.02847 21 9 H 1S -0.02847 0.00013 0.00393 0.00429 -0.01144 22 10 H 1S -0.27279 0.68028 0.32776 -0.02064 0.02969 11 12 13 14 15 11 1PY 1.03798 12 1PZ -0.03116 0.99013 13 4 C 1S -0.39589 0.09591 1.11921 14 1PX 0.40496 0.05709 0.03935 1.09642 15 1PY -0.19102 0.39967 -0.05135 0.04586 1.06593 16 1PZ 0.40227 0.79957 0.00988 -0.02896 -0.02953 17 5 H 1S -0.00601 0.01770 0.00386 -0.00205 -0.00700 18 6 H 1S 0.68033 -0.32763 -0.00798 0.00465 -0.02167 19 7 H 1S 0.00992 -0.00281 0.55680 0.79037 0.04351 20 8 H 1S 0.00013 -0.00392 0.00229 -0.00957 -0.00111 21 9 H 1S 0.01451 -0.00337 0.55358 -0.27005 -0.68628 22 10 H 1S 0.01342 0.01624 0.03270 -0.04104 0.00357 16 17 18 19 20 16 1PZ 1.04956 17 5 H 1S -0.01000 0.85116 18 6 H 1S 0.01318 -0.01134 0.85877 19 7 H 1S -0.17563 0.00861 -0.02233 0.85116 20 8 H 1S -0.00728 -0.00049 0.00638 -0.00279 0.84622 21 9 H 1S 0.34075 -0.00279 0.08890 -0.00049 0.01501 22 10 H 1S -0.07037 -0.02233 -0.00239 -0.01135 0.08890 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.00638 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09642 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04957 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10586 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 0.97876 7 1PY 0.00000 1.03799 8 1PZ 0.00000 0.00000 0.99014 9 3 C 1S 0.00000 0.00000 0.00000 1.10586 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97876 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 1.03798 12 1PZ 0.00000 0.99013 13 4 C 1S 0.00000 0.00000 1.11921 14 1PX 0.00000 0.00000 0.00000 1.09642 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06593 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 1.04956 17 5 H 1S 0.00000 0.85116 18 6 H 1S 0.00000 0.00000 0.85877 19 7 H 1S 0.00000 0.00000 0.00000 0.85116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 0.84622 22 10 H 1S 0.00000 0.85877 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09642 3 1PY 1.06593 4 1PZ 1.04957 5 2 C 1S 1.10586 6 1PX 0.97876 7 1PY 1.03799 8 1PZ 0.99014 9 3 C 1S 1.10586 10 1PX 0.97876 11 1PY 1.03798 12 1PZ 0.99013 13 4 C 1S 1.11921 14 1PX 1.09642 15 1PY 1.06593 16 1PZ 1.04956 17 5 H 1S 0.85116 18 6 H 1S 0.85877 19 7 H 1S 0.85116 20 8 H 1S 0.84622 21 9 H 1S 0.84622 22 10 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331120 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112741 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112732 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331116 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851160 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858768 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 0.851159 0.000000 0.000000 0.000000 8 H 0.000000 0.846218 0.000000 0.000000 9 H 0.000000 0.000000 0.846220 0.000000 10 H 0.000000 0.000000 0.000000 0.858767 Mulliken charges: 1 1 C -0.331120 2 C -0.112741 3 C -0.112732 4 C -0.331116 5 H 0.148840 6 H 0.141232 7 H 0.148841 8 H 0.153782 9 H 0.153780 10 H 0.141233 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028498 2 C 0.028493 3 C 0.028500 4 C -0.028495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1431 Z= 0.0005 Tot= 0.1431 N-N= 7.061027068147D+01 E-N=-1.143410016399D+02 KE=-1.311229081770D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034306 -1.013616 2 O -0.942018 -0.919944 3 O -0.802815 -0.789231 4 O -0.683106 -0.673563 5 O -0.614228 -0.577714 6 O -0.544806 -0.475374 7 O -0.536726 -0.498318 8 O -0.471859 -0.460865 9 O -0.434992 -0.423353 10 O -0.413312 -0.383737 11 O -0.359004 -0.340431 12 V 0.019440 -0.241448 13 V 0.063588 -0.213476 14 V 0.159989 -0.164492 15 V 0.195742 -0.190145 16 V 0.210833 -0.215679 17 V 0.214459 -0.145238 18 V 0.217530 -0.160819 19 V 0.232871 -0.178400 20 V 0.233340 -0.205525 21 V 0.235896 -0.192320 22 V 0.242623 -0.195009 Total kinetic energy from orbitals=-1.311229081770D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000006718 -0.000001196 -0.000013460 2 6 -0.000022425 -0.000024793 -0.000025509 3 6 0.000029677 -0.000009968 0.000012359 4 6 -0.000012785 -0.000029403 -0.000009124 5 1 -0.000002313 0.000010099 0.000008463 6 1 -0.000001712 0.000012265 -0.000003416 7 1 -0.000002150 0.000013977 0.000003671 8 1 -0.000009420 0.000007160 0.000009358 9 1 0.000007619 0.000009957 0.000003529 10 1 0.000006792 0.000011903 0.000014128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029677 RMS 0.000013641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021655 RMS 0.000009165 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01153 0.02121 0.02121 0.02969 0.02969 Eigenvalues --- 0.02969 0.02970 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34375 0.34377 0.35651 0.35859 0.35859 Eigenvalues --- 0.35980 0.35980 0.58701 0.58705 RFO step: Lambda=-2.21572185D-08 EMin= 1.15293877D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012692 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51980 0.00002 0.00000 0.00003 0.00003 2.51983 R2 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.04302 0.00001 0.00000 0.00002 0.00002 2.04304 R4 2.77930 0.00002 0.00000 0.00006 0.00006 2.77937 R5 2.06701 -0.00002 0.00000 -0.00005 -0.00005 2.06696 R6 2.51984 -0.00001 0.00000 -0.00001 -0.00001 2.51982 R7 2.06698 -0.00001 0.00000 -0.00004 -0.00004 2.06695 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04303 0.00000 0.00000 0.00001 0.00001 2.04304 A1 2.15115 0.00001 0.00000 0.00006 0.00006 2.15121 A2 2.15475 0.00001 0.00000 0.00004 0.00004 2.15479 A3 1.97726 -0.00002 0.00000 -0.00010 -0.00010 1.97716 A4 2.16690 -0.00001 0.00000 -0.00005 -0.00005 2.16685 A5 2.12007 0.00001 0.00000 0.00004 0.00004 2.12010 A6 1.99614 0.00000 0.00000 0.00001 0.00001 1.99615 A7 2.16686 -0.00001 0.00000 -0.00004 -0.00004 2.16682 A8 1.99612 0.00001 0.00000 0.00004 0.00004 1.99616 A9 2.12012 0.00000 0.00000 0.00000 0.00000 2.12012 A10 2.15116 0.00001 0.00000 0.00005 0.00005 2.15121 A11 2.15474 0.00001 0.00000 0.00004 0.00004 2.15479 A12 1.97726 -0.00002 0.00000 -0.00009 -0.00009 1.97716 D1 -3.12904 0.00001 0.00000 0.00024 0.00024 -3.12880 D2 -0.00168 0.00000 0.00000 0.00001 0.00001 -0.00167 D3 0.00493 0.00000 0.00000 -0.00010 -0.00010 0.00483 D4 3.13229 -0.00001 0.00000 -0.00033 -0.00033 3.13196 D5 -0.77831 0.00000 0.00000 0.00002 0.00002 -0.77829 D6 2.37684 0.00000 0.00000 -0.00014 -0.00014 2.37670 D7 2.37662 0.00000 0.00000 0.00023 0.00023 2.37685 D8 -0.75141 0.00000 0.00000 0.00007 0.00007 -0.75134 D9 -3.12867 -0.00001 0.00000 -0.00035 -0.00035 -3.12901 D10 0.00485 0.00000 0.00000 0.00007 0.00007 0.00492 D11 -0.00156 -0.00001 0.00000 -0.00017 -0.00017 -0.00173 D12 3.13195 0.00001 0.00000 0.00025 0.00025 3.13220 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000332 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.107856D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4707 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3334 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0938 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.2519 -DE/DX = 0.0 ! ! A2 A(2,1,8) 123.4583 -DE/DX = 0.0 ! ! A3 A(5,1,8) 113.2886 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1544 -DE/DX = 0.0 ! ! A5 A(1,2,10) 121.4708 -DE/DX = 0.0 ! ! A6 A(3,2,10) 114.3703 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1521 -DE/DX = 0.0 ! ! A8 A(2,3,6) 114.3694 -DE/DX = 0.0 ! ! A9 A(4,3,6) 121.4739 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.2524 -DE/DX = 0.0 ! ! A11 A(3,4,9) 123.4577 -DE/DX = 0.0 ! ! A12 A(7,4,9) 113.2885 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.2805 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -0.0965 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 0.2827 -DE/DX = 0.0 ! ! D4 D(8,1,2,10) 179.4667 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -44.5939 -DE/DX = 0.0 ! ! D6 D(1,2,3,6) 136.1832 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) 136.1701 -DE/DX = 0.0 ! ! D8 D(10,2,3,6) -43.0528 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) -179.2594 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 0.2776 -DE/DX = 0.0 ! ! D11 D(6,3,4,7) -0.0893 -DE/DX = 0.0 ! ! D12 D(6,3,4,9) 179.4476 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538513 0.477783 0.102267 2 6 0 -0.719422 -0.543154 -0.152278 3 6 0 0.719435 -0.543157 0.152321 4 6 0 1.538495 0.477826 -0.102228 5 1 0 -2.595864 0.457778 -0.117425 6 1 0 1.085278 -1.470054 0.603343 7 1 0 2.595913 0.457741 0.117141 8 1 0 -1.213382 1.404356 0.554568 9 1 0 1.213327 1.404361 -0.554588 10 1 0 -1.085242 -1.469966 -0.603532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333423 0.000000 3 C 2.478538 1.470745 0.000000 4 C 3.083796 2.478527 1.333439 0.000000 5 H 1.080118 2.126997 3.473592 4.134436 0.000000 6 H 3.305968 2.164959 1.093801 2.120725 4.217446 7 H 4.134501 3.473589 2.127018 1.080120 5.197073 8 H 1.081122 2.129888 2.773155 2.977023 1.805226 9 H 2.977017 2.773119 2.129900 1.081125 3.949312 10 H 2.120692 1.093817 2.164982 3.305933 2.496893 6 7 8 9 10 6 H 0.000000 7 H 2.496959 0.000000 8 H 3.680822 3.949449 0.000000 9 H 3.101526 1.805229 2.668172 0.000000 10 H 2.483486 4.217384 3.101506 3.680702 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538513 -0.477783 -0.102267 2 6 0 -0.719422 0.543154 0.152278 3 6 0 0.719435 0.543157 -0.152321 4 6 0 1.538495 -0.477826 0.102228 5 1 0 -2.595864 -0.457778 0.117425 6 1 0 1.085278 1.470054 -0.603343 7 1 0 2.595913 -0.457741 -0.117141 8 1 0 -1.213382 -1.404356 -0.554568 9 1 0 1.213327 -1.404361 0.554588 10 1 0 -1.085242 1.469966 0.603532 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5172327 5.5939913 4.6170434 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RPM6|ZDO|C4H6|JS5515|08-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.538513,0.477783,0.102267|C,-0.719 422,-0.543154,-0.152278|C,0.719435,-0.543157,0.152321|C,1.538495,0.477 826,-0.102228|H,-2.595864,0.457778,-0.117425|H,1.085278,-1.470054,0.60 3343|H,2.595913,0.457741,0.117141|H,-1.213382,1.404356,0.554568|H,1.21 3327,1.404361,-0.554588|H,-1.085242,-1.469966,-0.603532||Version=EM64W -G09RevD.01|State=1-A|HF=0.0464523|RMSD=5.491e-009|RMSF=1.364e-005|Dip ole=0.0000338,-0.0562921,-0.0001987|PG=C01 [X(C4H6)]||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:58:13 2018. 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: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\BUTADIENEJMOL.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.538513,0.477783,0.102267 C,0,-0.719422,-0.543154,-0.152278 C,0,0.719435,-0.543157,0.152321 C,0,1.538495,0.477826,-0.102228 H,0,-2.595864,0.457778,-0.117425 H,0,1.085278,-1.470054,0.603343 H,0,2.595913,0.457741,0.117141 H,0,-1.213382,1.404356,0.554568 H,0,1.213327,1.404361,-0.554588 H,0,-1.085242,-1.469966,-0.603532 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0811 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4707 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0938 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.2519 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 123.4583 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 113.2886 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.1544 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 121.4708 calculate D2E/DX2 analytically ! ! A6 A(3,2,10) 114.3703 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.1521 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 114.3694 calculate D2E/DX2 analytically ! ! A9 A(4,3,6) 121.4739 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 123.2524 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 123.4577 calculate D2E/DX2 analytically ! ! A12 A(7,4,9) 113.2885 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -179.2805 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) -0.0965 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 0.2827 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,10) 179.4667 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -44.5939 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,6) 136.1832 calculate D2E/DX2 analytically ! ! D7 D(10,2,3,4) 136.1701 calculate D2E/DX2 analytically ! ! D8 D(10,2,3,6) -43.0528 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,7) -179.2594 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) 0.2776 calculate D2E/DX2 analytically ! ! D11 D(6,3,4,7) -0.0893 calculate D2E/DX2 analytically ! ! D12 D(6,3,4,9) 179.4476 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538513 0.477783 0.102267 2 6 0 -0.719422 -0.543154 -0.152278 3 6 0 0.719435 -0.543157 0.152321 4 6 0 1.538495 0.477826 -0.102228 5 1 0 -2.595864 0.457778 -0.117425 6 1 0 1.085278 -1.470054 0.603343 7 1 0 2.595913 0.457741 0.117141 8 1 0 -1.213382 1.404356 0.554568 9 1 0 1.213327 1.404361 -0.554588 10 1 0 -1.085242 -1.469966 -0.603532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333423 0.000000 3 C 2.478538 1.470745 0.000000 4 C 3.083796 2.478527 1.333439 0.000000 5 H 1.080118 2.126997 3.473592 4.134436 0.000000 6 H 3.305968 2.164959 1.093801 2.120725 4.217446 7 H 4.134501 3.473589 2.127018 1.080120 5.197073 8 H 1.081122 2.129888 2.773155 2.977023 1.805226 9 H 2.977017 2.773119 2.129900 1.081125 3.949312 10 H 2.120692 1.093817 2.164982 3.305933 2.496893 6 7 8 9 10 6 H 0.000000 7 H 2.496959 0.000000 8 H 3.680822 3.949449 0.000000 9 H 3.101526 1.805229 2.668172 0.000000 10 H 2.483486 4.217384 3.101506 3.680702 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538513 -0.477783 -0.102267 2 6 0 -0.719422 0.543154 0.152278 3 6 0 0.719435 0.543157 -0.152321 4 6 0 1.538495 -0.477826 0.102228 5 1 0 -2.595864 -0.457778 0.117425 6 1 0 1.085278 1.470054 -0.603343 7 1 0 2.595913 -0.457741 -0.117141 8 1 0 -1.213382 -1.404356 -0.554568 9 1 0 1.213327 -1.404361 0.554588 10 1 0 -1.085242 1.469966 0.603532 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5172327 5.5939913 4.6170434 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907368297037 -0.902878526985 -0.193256685423 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 -1.359510468538 1.026412673106 0.287763653073 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 1.359535205848 1.026418115960 -0.287845037278 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 2.907334131654 -0.902960269206 0.193182860122 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 -4.905472110223 -0.865074389381 0.221901028163 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 2.050878429278 2.777999541808 -1.140153097184 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 4.905564562797 -0.865005286153 -0.221364471923 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 -2.292959895471 -2.653847790253 -1.047981705053 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 2.292855518737 -2.653857620592 1.048019373594 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 -2.050809936687 2.777833587320 1.140510129442 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6102706815 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js5515\Desktop\3rdyearcomplab\Tutorial\Cope Rearrangement\BUTADIENEJMOL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522567161E-01 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94202 -0.80281 -0.68311 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53673 -0.47186 -0.43499 -0.41331 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15999 0.19574 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94202 -0.80281 -0.68311 -0.61423 1 1 C 1S 0.36781 -0.47758 0.37312 -0.22776 0.04130 2 1PX 0.11687 -0.02859 -0.10603 0.12952 -0.34812 3 1PY 0.10336 -0.09705 -0.13101 0.29622 0.14100 4 1PZ 0.02205 -0.02766 -0.01881 0.11767 0.09472 5 2 C 1S 0.50841 -0.32403 -0.28403 0.30964 -0.00227 6 1PX 0.05419 0.22633 -0.23249 -0.14595 -0.29114 7 1PY -0.08923 0.10312 -0.23129 0.13394 0.30504 8 1PZ -0.03971 0.01369 -0.01213 0.12962 0.11797 9 3 C 1S 0.50839 0.32406 -0.28403 -0.30964 -0.00226 10 1PX -0.05421 0.22631 0.23249 -0.14596 0.29116 11 1PY -0.08922 -0.10312 -0.23131 -0.13395 0.30506 12 1PZ 0.03972 0.01371 0.01213 0.12960 -0.11790 13 4 C 1S 0.36779 0.47759 0.37315 0.22774 0.04129 14 1PX -0.11686 -0.02859 0.10603 0.12951 0.34812 15 1PY 0.10337 0.09706 -0.13101 -0.29620 0.14101 16 1PZ -0.02203 -0.02764 0.01884 0.11770 -0.09465 17 5 H 1S 0.12216 -0.21093 0.22885 -0.17461 0.25329 18 6 H 1S 0.18135 0.13799 -0.19872 -0.27755 0.26567 19 7 H 1S 0.12215 0.21093 0.22887 0.17460 0.25329 20 8 H 1S 0.14536 -0.17417 0.22754 -0.26519 -0.14760 21 9 H 1S 0.14536 0.17417 0.22755 0.26518 -0.14760 22 10 H 1S 0.18136 -0.13797 -0.19870 0.27756 0.26566 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53673 -0.47186 -0.43499 -0.41331 1 1 C 1S -0.01899 0.01249 -0.01538 0.00804 0.04583 2 1PX 0.15655 0.44844 0.19207 0.31083 0.14292 3 1PY 0.40264 0.07137 -0.38444 -0.11577 -0.06708 4 1PZ 0.16566 -0.15131 -0.08605 -0.12740 0.42741 5 2 C 1S 0.00867 0.05364 0.08175 -0.05075 -0.02548 6 1PX -0.31052 -0.04408 0.06041 -0.40068 0.08553 7 1PY -0.30629 -0.24122 0.20663 0.14850 -0.32695 8 1PZ -0.00021 -0.24783 0.25023 0.11126 0.38960 9 3 C 1S 0.00868 -0.05363 -0.08175 -0.05076 0.02546 10 1PX 0.31051 -0.04407 0.06035 0.40070 0.08552 11 1PY -0.30630 0.24129 -0.20667 0.14850 0.32685 12 1PZ 0.00014 -0.24778 0.25020 -0.11117 0.38964 13 4 C 1S -0.01898 -0.01247 0.01536 0.00804 -0.04588 14 1PX -0.15651 0.44849 0.19211 -0.31083 0.14283 15 1PY 0.40264 -0.07138 0.38445 -0.11575 0.06710 16 1PZ -0.16574 -0.15119 -0.08604 0.12734 0.42741 17 5 H 1S -0.09527 -0.32551 -0.17133 -0.27260 -0.01833 18 6 H 1S -0.11289 0.17832 -0.25739 0.23393 0.14549 19 7 H 1S -0.09524 0.32553 0.17136 -0.27258 0.01833 20 8 H 1S -0.27097 0.09252 0.31050 0.21707 -0.04659 21 9 H 1S -0.27099 -0.09250 -0.31052 0.21705 0.04657 22 10 H 1S -0.11289 -0.17831 0.25738 0.23394 -0.14551 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15999 0.19574 1 1 C 1S 0.02272 -0.02402 0.03301 -0.00372 -0.08189 2 1PX -0.07059 0.07673 0.10641 0.13602 -0.01774 3 1PY 0.23485 -0.23128 -0.13217 -0.00093 -0.29740 4 1PZ -0.49367 0.48048 0.40995 -0.03071 -0.09040 5 2 C 1S -0.00547 0.00903 -0.00685 0.27189 -0.03607 6 1PX -0.07229 -0.08612 -0.09147 0.57612 -0.04527 7 1PY 0.11074 0.16882 0.21630 -0.02108 -0.35061 8 1PZ -0.41742 -0.41338 -0.49312 -0.12142 -0.20141 9 3 C 1S -0.00548 -0.00902 -0.00691 -0.27188 -0.03599 10 1PX 0.07226 -0.08608 0.09146 0.57613 0.04525 11 1PY 0.11067 -0.16877 0.21623 0.02108 -0.35058 12 1PZ 0.41748 -0.41345 0.49312 -0.12141 0.20133 13 4 C 1S 0.02267 0.02396 0.03307 0.00371 -0.08190 14 1PX 0.07048 0.07664 -0.10633 0.13604 0.01776 15 1PY 0.23487 0.23130 -0.13214 0.00094 -0.29741 16 1PZ 0.49370 0.48053 -0.40993 -0.03065 0.09040 17 5 H 1S -0.01038 0.00735 -0.01032 0.21663 0.08770 18 6 H 1S -0.06058 -0.04699 -0.06012 -0.05923 0.39829 19 7 H 1S -0.01039 -0.00732 -0.01036 -0.21663 0.08768 20 8 H 1S -0.00857 -0.00155 0.00261 -0.09529 -0.25136 21 9 H 1S -0.00857 0.00159 0.00258 0.09530 -0.25133 22 10 H 1S -0.06057 0.04698 -0.06016 0.05922 0.39841 16 17 18 19 20 V V V V V Eigenvalues -- 0.21083 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.07949 0.19027 0.09224 0.17704 0.40751 2 1PX -0.07966 0.22660 0.44261 -0.37042 -0.11963 3 1PY 0.18238 0.36083 0.12695 0.07865 0.09214 4 1PZ 0.10773 0.11598 -0.04465 0.10396 0.05672 5 2 C 1S 0.24522 -0.39070 -0.26662 0.04312 -0.23191 6 1PX 0.04801 0.15162 0.17611 0.22218 0.20535 7 1PY 0.29876 0.22515 0.14653 -0.12014 0.03906 8 1PZ 0.07878 0.03272 0.04450 -0.08821 -0.00875 9 3 C 1S -0.24520 0.39101 -0.26624 -0.04253 -0.23195 10 1PX 0.04803 0.15183 -0.17595 0.22270 -0.20476 11 1PY -0.29884 -0.22527 0.14634 0.12006 0.03939 12 1PZ 0.07872 0.03276 -0.04447 -0.08819 0.00847 13 4 C 1S 0.07948 -0.19042 0.09207 -0.17805 0.40716 14 1PX -0.07968 0.22700 -0.44241 -0.37074 0.11874 15 1PY -0.18247 -0.36097 0.12657 -0.07892 0.09185 16 1PZ 0.10779 0.11596 0.04470 0.10400 -0.05633 17 5 H 1S -0.04499 0.02362 0.34992 -0.45926 -0.39327 18 6 H 1S 0.43714 -0.15057 0.10880 -0.14952 0.18323 19 7 H 1S 0.04502 -0.02390 0.34989 0.46023 -0.39218 20 8 H 1S 0.30232 0.13368 -0.13388 0.08361 -0.15105 21 9 H 1S -0.30241 -0.13351 -0.13405 -0.08324 -0.15142 22 10 H 1S -0.43710 0.15038 0.10897 0.14904 0.18369 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20158 -0.37807 2 1PX -0.07853 -0.06689 3 1PY 0.30192 0.14906 4 1PZ 0.14621 0.06874 5 2 C 1S -0.17900 -0.01325 6 1PX 0.11225 -0.02098 7 1PY -0.15709 -0.28335 8 1PZ -0.10941 -0.08057 9 3 C 1S -0.17901 0.01335 10 1PX -0.11223 -0.02090 11 1PY -0.15715 0.28335 12 1PZ 0.10939 -0.08056 13 4 C 1S -0.20158 0.37794 14 1PX 0.07853 -0.06689 15 1PY 0.30188 -0.14906 16 1PZ -0.14621 0.06879 17 5 H 1S 0.02438 0.16863 18 6 H 1S 0.27947 -0.20739 19 7 H 1S 0.02440 -0.16854 20 8 H 1S 0.42510 0.40855 21 9 H 1S 0.42506 -0.40847 22 10 H 1S 0.27943 0.20730 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03935 1.09642 3 1PY -0.05134 -0.04585 1.06593 4 1PZ -0.00991 -0.02896 0.02954 1.04957 5 2 C 1S 0.32540 0.32355 0.38960 0.09260 1.10586 6 1PX -0.30043 -0.11406 -0.39583 0.05574 -0.01169 7 1PY -0.39585 -0.40504 -0.19095 -0.40233 0.05837 8 1PZ -0.09600 0.05719 -0.39966 0.79949 0.02512 9 3 C 1S -0.00453 -0.01839 0.00050 0.01515 0.26149 10 1PX 0.01081 0.02879 0.00663 0.00264 -0.46086 11 1PY 0.00785 -0.00176 -0.01071 0.03009 -0.02300 12 1PZ -0.00458 -0.02116 -0.01216 -0.01013 0.10660 13 4 C 1S -0.01060 -0.01277 0.01820 -0.03164 -0.00453 14 1PX 0.01276 0.00769 0.00469 -0.00006 0.01840 15 1PY 0.01820 -0.00471 0.04772 -0.09508 0.00050 16 1PZ 0.03165 -0.00009 0.09508 -0.13928 -0.01515 17 5 H 1S 0.55680 -0.79033 0.04347 0.17581 -0.01423 18 6 H 1S 0.03269 0.04105 0.00358 0.07036 -0.02063 19 7 H 1S 0.00386 0.00206 -0.00700 0.01000 0.05261 20 8 H 1S 0.55357 0.27001 -0.68628 -0.34077 0.00429 21 9 H 1S 0.00229 0.00957 -0.00111 0.00727 -0.01915 22 10 H 1S -0.00798 -0.00465 -0.02167 -0.01317 0.56272 6 7 8 9 10 6 1PX 0.97876 7 1PY -0.02666 1.03799 8 1PZ -0.00894 0.03116 0.99014 9 3 C 1S 0.46084 -0.02299 -0.10663 1.10586 10 1PX -0.63706 0.02242 0.18310 0.01170 0.97876 11 1PY -0.02244 0.09259 0.01956 0.05837 0.02667 12 1PZ 0.18306 -0.01957 0.18107 -0.02512 -0.00893 13 4 C 1S -0.01081 0.00786 0.00459 0.32540 0.30040 14 1PX 0.02878 0.00177 -0.02117 -0.32354 -0.11408 15 1PY -0.00662 -0.01072 0.01216 0.38960 0.39580 16 1PZ 0.00265 -0.03010 -0.01012 -0.09264 0.05568 17 5 H 1S -0.00120 0.00991 0.00283 0.05261 -0.07809 18 6 H 1S -0.02968 0.01342 -0.01623 0.56273 0.27282 19 7 H 1S 0.07808 -0.00600 -0.01771 -0.01424 0.00120 20 8 H 1S 0.01144 0.01450 0.00339 -0.01915 0.02847 21 9 H 1S -0.02847 0.00013 0.00393 0.00429 -0.01144 22 10 H 1S -0.27279 0.68028 0.32776 -0.02064 0.02969 11 12 13 14 15 11 1PY 1.03798 12 1PZ -0.03116 0.99013 13 4 C 1S -0.39589 0.09591 1.11921 14 1PX 0.40496 0.05709 0.03935 1.09642 15 1PY -0.19102 0.39967 -0.05135 0.04586 1.06593 16 1PZ 0.40227 0.79957 0.00988 -0.02896 -0.02953 17 5 H 1S -0.00601 0.01770 0.00386 -0.00205 -0.00700 18 6 H 1S 0.68033 -0.32763 -0.00798 0.00465 -0.02167 19 7 H 1S 0.00992 -0.00281 0.55680 0.79037 0.04351 20 8 H 1S 0.00013 -0.00392 0.00229 -0.00957 -0.00111 21 9 H 1S 0.01451 -0.00337 0.55358 -0.27005 -0.68628 22 10 H 1S 0.01342 0.01624 0.03270 -0.04104 0.00357 16 17 18 19 20 16 1PZ 1.04956 17 5 H 1S -0.01000 0.85116 18 6 H 1S 0.01318 -0.01134 0.85877 19 7 H 1S -0.17563 0.00861 -0.02233 0.85116 20 8 H 1S -0.00728 -0.00049 0.00638 -0.00279 0.84622 21 9 H 1S 0.34075 -0.00279 0.08890 -0.00049 0.01501 22 10 H 1S -0.07037 -0.02233 -0.00239 -0.01135 0.08890 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.00638 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09642 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04957 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10586 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 0.97876 7 1PY 0.00000 1.03799 8 1PZ 0.00000 0.00000 0.99014 9 3 C 1S 0.00000 0.00000 0.00000 1.10586 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97876 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 1.03798 12 1PZ 0.00000 0.99013 13 4 C 1S 0.00000 0.00000 1.11921 14 1PX 0.00000 0.00000 0.00000 1.09642 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06593 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 1.04956 17 5 H 1S 0.00000 0.85116 18 6 H 1S 0.00000 0.00000 0.85877 19 7 H 1S 0.00000 0.00000 0.00000 0.85116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 0.84622 22 10 H 1S 0.00000 0.85877 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09642 3 1PY 1.06593 4 1PZ 1.04957 5 2 C 1S 1.10586 6 1PX 0.97876 7 1PY 1.03799 8 1PZ 0.99014 9 3 C 1S 1.10586 10 1PX 0.97876 11 1PY 1.03798 12 1PZ 0.99013 13 4 C 1S 1.11921 14 1PX 1.09642 15 1PY 1.06593 16 1PZ 1.04956 17 5 H 1S 0.85116 18 6 H 1S 0.85877 19 7 H 1S 0.85116 20 8 H 1S 0.84622 21 9 H 1S 0.84622 22 10 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331120 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112741 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112731 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331116 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851160 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858768 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 0.851159 0.000000 0.000000 0.000000 8 H 0.000000 0.846218 0.000000 0.000000 9 H 0.000000 0.000000 0.846220 0.000000 10 H 0.000000 0.000000 0.000000 0.858767 Mulliken charges: 1 1 C -0.331120 2 C -0.112741 3 C -0.112731 4 C -0.331116 5 H 0.148840 6 H 0.141232 7 H 0.148841 8 H 0.153782 9 H 0.153780 10 H 0.141233 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028498 2 C 0.028493 3 C 0.028500 4 C -0.028495 APT charges: 1 1 C -0.427438 2 C -0.085383 3 C -0.085389 4 C -0.427431 5 H 0.195530 6 H 0.149129 7 H 0.195532 8 H 0.168157 9 H 0.168152 10 H 0.149124 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063751 2 C 0.063741 3 C 0.063740 4 C -0.063747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1431 Z= 0.0005 Tot= 0.1431 N-N= 7.061027068147D+01 E-N=-1.143410016368D+02 KE=-1.311229081874D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034306 -1.013616 2 O -0.942018 -0.919944 3 O -0.802815 -0.789231 4 O -0.683106 -0.673563 5 O -0.614228 -0.577714 6 O -0.544806 -0.475374 7 O -0.536726 -0.498318 8 O -0.471859 -0.460865 9 O -0.434992 -0.423353 10 O -0.413312 -0.383737 11 O -0.359004 -0.340431 12 V 0.019440 -0.241448 13 V 0.063588 -0.213476 14 V 0.159989 -0.164492 15 V 0.195742 -0.190145 16 V 0.210833 -0.215679 17 V 0.214459 -0.145238 18 V 0.217530 -0.160819 19 V 0.232871 -0.178400 20 V 0.233340 -0.205525 21 V 0.235896 -0.192320 22 V 0.242623 -0.195009 Total kinetic energy from orbitals=-1.311229081874D+01 Exact polarizability: 50.211 -0.001 36.602 3.204 0.001 11.229 Approx polarizability: 30.372 0.000 29.166 1.595 0.000 7.189 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.7224 -1.6192 -0.1832 0.3109 0.3449 3.1586 Low frequencies --- 77.9623 281.9654 431.3609 Diagonal vibrational polarizability: 1.8275562 2.9980601 5.6192737 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.9622 281.9654 431.3609 Red. masses -- 1.6806 2.2347 1.3835 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.2001 0.7311 7.4207 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.08 0.20 -0.05 -0.02 0.04 0.02 -0.04 2 6 -0.02 0.06 -0.11 0.02 0.08 0.08 -0.05 0.07 0.07 3 6 0.02 0.06 0.11 -0.02 0.08 -0.08 -0.05 -0.07 0.07 4 6 -0.07 -0.06 -0.08 -0.20 -0.05 0.02 0.04 -0.02 -0.04 5 1 0.04 -0.05 -0.07 0.22 -0.35 0.07 -0.04 0.02 -0.49 6 1 0.15 0.17 0.44 0.03 -0.04 -0.25 -0.12 -0.16 -0.20 7 1 -0.04 -0.05 0.07 -0.22 -0.35 -0.07 -0.04 -0.02 -0.49 8 1 0.17 -0.18 0.39 0.38 0.11 -0.22 0.27 -0.07 0.29 9 1 -0.17 -0.18 -0.39 -0.38 0.11 0.22 0.27 0.07 0.29 10 1 -0.15 0.17 -0.44 -0.03 -0.04 0.24 -0.12 0.16 -0.20 4 5 6 A A A Frequencies -- 601.7201 675.2111 915.4345 Red. masses -- 1.7106 1.3261 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8406 0.5701 5.0032 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.02 0.02 0.02 0.00 0.12 -0.01 -0.03 2 6 -0.09 0.14 -0.02 0.03 -0.02 0.11 0.08 -0.01 -0.02 3 6 -0.09 -0.14 -0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 4 6 0.05 -0.03 0.02 -0.02 0.02 0.00 -0.12 -0.01 0.03 5 1 0.11 -0.38 0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 6 1 0.02 -0.12 0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 7 1 0.11 0.38 0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 8 1 0.27 0.24 -0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 9 1 0.27 -0.24 -0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 10 1 0.02 0.12 0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 7 8 9 A A A Frequencies -- 935.4002 973.0297 1038.7218 Red. masses -- 1.1660 1.3852 1.5461 Frc consts -- 0.6011 0.7727 0.9828 IR Inten -- 28.9926 4.7958 38.7999 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.01 0.02 -0.02 0.10 -0.03 -0.04 2 6 0.01 -0.02 0.07 0.05 -0.05 0.11 -0.07 0.08 0.00 3 6 0.01 0.02 0.07 -0.05 -0.05 -0.11 -0.07 -0.08 0.00 4 6 0.01 0.00 -0.03 -0.01 0.02 0.02 0.10 0.03 -0.04 5 1 0.06 0.03 0.23 0.03 -0.02 0.08 0.12 0.42 0.20 6 1 -0.20 -0.19 -0.54 0.05 0.26 0.60 -0.19 0.08 0.20 7 1 0.06 -0.03 0.23 -0.03 -0.02 -0.08 0.12 -0.42 0.20 8 1 -0.15 0.05 -0.22 0.00 0.10 -0.20 -0.34 -0.20 0.09 9 1 -0.15 -0.05 -0.22 0.00 0.10 0.20 -0.34 0.20 0.09 10 1 -0.20 0.19 -0.54 -0.05 0.26 -0.60 -0.19 -0.08 0.20 10 11 12 A A A Frequencies -- 1045.1392 1046.8354 1136.9197 Red. masses -- 1.3422 1.3381 1.6114 Frc consts -- 0.8638 0.8640 1.2272 IR Inten -- 18.1053 134.7397 0.0669 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.11 0.03 -0.05 0.10 -0.02 -0.05 -0.02 2 6 0.00 0.01 -0.03 -0.01 0.02 -0.03 -0.11 0.06 0.09 3 6 0.00 0.01 0.03 -0.01 -0.02 -0.03 0.11 0.06 -0.09 4 6 -0.02 -0.04 -0.11 0.03 0.05 0.10 0.02 -0.05 0.02 5 1 -0.09 0.18 -0.43 -0.07 0.21 -0.42 -0.04 0.04 -0.01 6 1 0.02 0.00 0.02 -0.02 -0.02 -0.04 0.61 -0.11 0.00 7 1 0.09 0.18 0.43 -0.08 -0.21 -0.42 0.04 0.04 0.01 8 1 -0.09 0.19 -0.46 -0.13 0.17 -0.46 -0.27 -0.12 0.00 9 1 0.09 0.19 0.46 -0.13 -0.18 -0.46 0.27 -0.12 0.00 10 1 -0.02 0.00 -0.02 -0.02 0.02 -0.04 -0.61 -0.11 0.00 13 14 15 A A A Frequencies -- 1259.4125 1286.0096 1328.6500 Red. masses -- 1.1426 1.3856 1.0874 Frc consts -- 1.0678 1.3502 1.1310 IR Inten -- 0.3135 0.2098 10.9208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 -0.02 0.06 0.02 0.02 0.03 0.01 2 6 0.04 -0.01 -0.03 0.09 -0.05 -0.03 0.03 0.03 0.00 3 6 0.04 0.01 -0.03 -0.09 -0.05 0.03 0.03 -0.03 0.00 4 6 -0.01 -0.05 0.03 0.02 0.06 -0.02 0.02 -0.03 0.01 5 1 0.00 0.05 0.02 0.01 0.08 0.04 -0.03 -0.46 -0.18 6 1 -0.60 0.28 0.03 0.50 -0.29 -0.01 -0.14 0.04 0.02 7 1 0.00 -0.05 0.02 -0.01 0.08 -0.03 -0.03 0.46 -0.18 8 1 0.19 0.12 0.01 0.33 0.16 0.02 -0.46 -0.15 0.04 9 1 0.19 -0.12 0.01 -0.33 0.16 -0.02 -0.46 0.15 0.04 10 1 -0.60 -0.28 0.03 -0.50 -0.29 0.01 -0.14 -0.04 0.02 16 17 18 A A A Frequencies -- 1350.5412 1778.4141 1789.5056 Red. masses -- 1.2729 8.4047 9.0948 Frc consts -- 1.3679 15.6617 17.1596 IR Inten -- 24.4703 2.3358 0.9380 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.02 -0.24 -0.30 -0.07 0.24 0.29 0.07 2 6 0.08 0.00 -0.02 0.27 0.33 0.07 -0.38 -0.29 -0.05 3 6 -0.08 0.00 0.02 0.27 -0.33 0.07 0.37 -0.28 0.05 4 6 -0.03 0.06 -0.02 -0.24 0.30 -0.07 -0.24 0.28 -0.07 5 1 -0.02 -0.49 -0.20 -0.20 0.03 0.08 0.19 0.01 -0.02 6 1 0.09 -0.06 0.00 -0.23 -0.06 0.10 0.01 -0.20 0.09 7 1 0.02 -0.49 0.20 -0.20 -0.03 0.08 -0.19 0.01 0.02 8 1 -0.42 -0.12 0.04 0.11 -0.16 -0.10 -0.11 0.18 0.08 9 1 0.42 -0.12 -0.04 0.11 0.16 -0.10 0.10 0.18 -0.08 10 1 -0.09 -0.06 0.00 -0.23 0.06 0.10 -0.01 -0.20 -0.09 19 20 21 A A A Frequencies -- 2721.5657 2723.6134 2746.4902 Red. masses -- 1.0802 1.0832 1.0830 Frc consts -- 4.7141 4.7343 4.8130 IR Inten -- 34.1308 0.0381 73.9408 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.04 0.03 0.02 -0.03 0.02 0.01 2 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.04 0.02 3 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.04 0.02 4 6 0.04 0.03 -0.02 0.04 0.03 -0.02 -0.03 -0.02 0.01 5 1 -0.39 -0.02 0.07 0.42 0.02 -0.08 0.30 0.01 -0.05 6 1 0.13 0.33 -0.16 0.12 0.29 -0.14 0.19 0.50 -0.24 7 1 -0.39 0.02 0.07 -0.42 0.02 0.08 0.29 -0.01 -0.05 8 1 -0.11 0.38 0.18 0.11 -0.39 -0.18 0.05 -0.21 -0.10 9 1 -0.11 -0.38 0.18 -0.11 -0.39 0.18 0.05 0.21 -0.10 10 1 0.13 -0.33 -0.16 -0.12 0.29 0.14 0.19 -0.50 -0.24 22 23 24 A A A Frequencies -- 2752.5452 2784.5561 2790.5918 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8453 4.8195 4.8379 IR Inten -- 128.3256 140.8972 74.7677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 -0.03 -0.04 -0.01 -0.03 -0.04 -0.01 2 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.02 -0.01 -0.03 0.04 -0.01 0.03 -0.04 0.01 5 1 0.24 0.01 -0.05 0.49 -0.01 -0.10 0.49 -0.01 -0.10 6 1 -0.20 -0.53 0.26 -0.01 -0.04 0.02 0.00 0.02 -0.01 7 1 -0.25 0.01 0.05 0.49 0.01 -0.10 -0.49 -0.01 0.10 8 1 0.05 -0.20 -0.09 -0.15 0.42 0.21 -0.15 0.43 0.21 9 1 -0.05 -0.20 0.09 -0.15 -0.43 0.21 0.15 0.43 -0.21 10 1 0.20 -0.52 -0.25 -0.01 0.04 0.02 0.00 0.02 0.01 ------------------- - 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 -- 83.87422 322.62138 390.88677 X 0.99998 0.00000 -0.00661 Y 0.00000 1.00000 0.00000 Z 0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03266 0.26847 0.22158 Rotational constants (GHZ): 21.51723 5.59399 4.61704 Zero-point vibrational energy 206185.9 (Joules/Mol) 49.27962 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.17 405.68 620.63 865.74 971.48 (Kelvin) 1317.10 1345.83 1399.97 1494.49 1503.72 1506.16 1635.77 1812.01 1850.28 1911.63 1943.13 2558.74 2574.70 3915.72 3918.67 3951.58 3960.29 4006.35 4015.03 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051315 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097767 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.167 69.619 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249454D-23 -23.603010 -54.347939 Total V=0 0.330491D+13 12.519159 28.826429 Vib (Bot) 0.433856D-35 -35.362655 -81.425522 Vib (Bot) 1 0.264241D+01 0.422000 0.971690 Vib (Bot) 2 0.681154D+00 -0.166755 -0.383966 Vib (Bot) 3 0.403499D+00 -0.394158 -0.907582 Vib (Bot) 4 0.247716D+00 -0.606046 -1.395473 Vib (V=0) 0.574797D+01 0.759514 1.748846 Vib (V=0) 1 0.318930D+01 0.503695 1.159800 Vib (V=0) 2 0.134497D+01 0.128712 0.296370 Vib (V=0) 3 0.114250D+01 0.057858 0.133222 Vib (V=0) 4 0.105800D+01 0.024485 0.056380 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368157D+05 4.566033 10.513679 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006717 -0.000001196 -0.000013461 2 6 -0.000022426 -0.000024794 -0.000025508 3 6 0.000029678 -0.000009969 0.000012359 4 6 -0.000012785 -0.000029403 -0.000009124 5 1 -0.000002313 0.000010099 0.000008463 6 1 -0.000001712 0.000012265 -0.000003415 7 1 -0.000002150 0.000013977 0.000003671 8 1 -0.000009419 0.000007160 0.000009358 9 1 0.000007619 0.000009957 0.000003529 10 1 0.000006792 0.000011904 0.000014127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029678 RMS 0.000013641 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021655 RMS 0.000009165 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04744 0.08558 0.08610 0.10480 Eigenvalues --- 0.10542 0.10953 0.11245 0.13354 0.14011 Eigenvalues --- 0.26894 0.26927 0.27508 0.27645 0.28096 Eigenvalues --- 0.28164 0.42694 0.77718 0.78880 Angle between quadratic step and forces= 59.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024005 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51980 0.00002 0.00000 0.00001 0.00001 2.51982 R2 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.04302 0.00001 0.00000 0.00003 0.00003 2.04305 R4 2.77930 0.00002 0.00000 0.00007 0.00007 2.77938 R5 2.06701 -0.00002 0.00000 -0.00009 -0.00009 2.06692 R6 2.51984 -0.00001 0.00000 -0.00002 -0.00002 2.51982 R7 2.06698 -0.00001 0.00000 -0.00006 -0.00006 2.06692 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04303 0.00000 0.00000 0.00002 0.00002 2.04305 A1 2.15115 0.00001 0.00000 0.00011 0.00011 2.15126 A2 2.15475 0.00001 0.00000 0.00007 0.00007 2.15483 A3 1.97726 -0.00002 0.00000 -0.00018 -0.00018 1.97708 A4 2.16690 -0.00001 0.00000 -0.00011 -0.00011 2.16680 A5 2.12007 0.00001 0.00000 0.00007 0.00007 2.12013 A6 1.99614 0.00000 0.00000 0.00004 0.00004 1.99617 A7 2.16686 -0.00001 0.00000 -0.00007 -0.00007 2.16680 A8 1.99612 0.00001 0.00000 0.00005 0.00005 1.99617 A9 2.12012 0.00000 0.00000 0.00002 0.00002 2.12013 A10 2.15116 0.00001 0.00000 0.00010 0.00010 2.15126 A11 2.15474 0.00001 0.00000 0.00008 0.00008 2.15483 A12 1.97726 -0.00002 0.00000 -0.00018 -0.00018 1.97708 D1 -3.12904 0.00001 0.00000 0.00010 0.00010 -3.12893 D2 -0.00168 0.00000 0.00000 -0.00005 -0.00005 -0.00174 D3 0.00493 0.00000 0.00000 -0.00009 -0.00009 0.00484 D4 3.13229 -0.00001 0.00000 -0.00025 -0.00025 3.13203 D5 -0.77831 0.00000 0.00000 0.00033 0.00033 -0.77798 D6 2.37684 0.00000 0.00000 0.00025 0.00025 2.37710 D7 2.37662 0.00000 0.00000 0.00048 0.00048 2.37710 D8 -0.75141 0.00000 0.00000 0.00040 0.00040 -0.75101 D9 -3.12867 -0.00001 0.00000 -0.00026 -0.00026 -3.12893 D10 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D11 -0.00156 -0.00001 0.00000 -0.00018 -0.00018 -0.00174 D12 3.13195 0.00001 0.00000 0.00008 0.00008 3.13203 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000478 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.254854D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4707 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3334 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0938 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.2519 -DE/DX = 0.0 ! ! A2 A(2,1,8) 123.4583 -DE/DX = 0.0 ! ! A3 A(5,1,8) 113.2886 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1544 -DE/DX = 0.0 ! ! A5 A(1,2,10) 121.4708 -DE/DX = 0.0 ! ! A6 A(3,2,10) 114.3703 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1521 -DE/DX = 0.0 ! ! A8 A(2,3,6) 114.3694 -DE/DX = 0.0 ! ! A9 A(4,3,6) 121.4739 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.2524 -DE/DX = 0.0 ! ! A11 A(3,4,9) 123.4577 -DE/DX = 0.0 ! ! A12 A(7,4,9) 113.2885 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.2805 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -0.0965 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 0.2827 -DE/DX = 0.0 ! ! D4 D(8,1,2,10) 179.4667 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -44.5939 -DE/DX = 0.0 ! ! D6 D(1,2,3,6) 136.1832 -DE/DX = 0.0 ! ! D7 D(10,2,3,4) 136.1701 -DE/DX = 0.0 ! ! D8 D(10,2,3,6) -43.0528 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) -179.2594 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 0.2776 -DE/DX = 0.0 ! ! D11 D(6,3,4,7) -0.0893 -DE/DX = 0.0 ! ! D12 D(6,3,4,9) 179.4476 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RPM6|ZDO|C4H6|JS5515|08-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.538513,0.477783,0.102267|C,-0.719422,-0.54315 4,-0.152278|C,0.719435,-0.543157,0.152321|C,1.538495,0.477826,-0.10222 8|H,-2.595864,0.457778,-0.117425|H,1.085278,-1.470054,0.603343|H,2.595 913,0.457741,0.117141|H,-1.213382,1.404356,0.554568|H,1.213327,1.40436 1,-0.554588|H,-1.085242,-1.469966,-0.603532||Version=EM64W-G09RevD.01| State=1-A|HF=0.0464523|RMSD=7.306e-010|RMSF=1.364e-005|ZeroPoint=0.078 5321|Thermal=0.0834487|Dipole=0.0000338,-0.0562921,-0.0001987|DipoleDe riv=-0.5077106,-0.011395,-0.0049988,0.0561744,-0.3631225,0.0013412,0.0 150034,-0.009795,-0.4114813,0.0630779,-0.0163405,0.0055884,0.0051056,- 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UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS 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 Thu Feb 08 14:58:17 2018.