Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5724. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 1\Butadiene\Min_GS _Butadiene.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 -1.53847 0.47784 -0.10222 C -0.71944 -0.54319 0.15224 C 0.71944 -0.5432 -0.15222 C 1.53848 0.47783 0.10223 H -2.59587 0.45781 0.11722 H -1.08534 -1.47013 0.60316 H 2.59585 0.45783 -0.11733 H 1.21326 1.40446 0.55436 H -1.21325 1.40446 -0.55438 H 1.08532 -1.47009 -0.60323 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(1,9) 1.0811 estimate D2E/DX2 ! ! R4 R(2,3) 1.4707 estimate D2E/DX2 ! ! R5 R(2,6) 1.0938 estimate D2E/DX2 ! ! R6 R(3,4) 1.3334 estimate D2E/DX2 ! ! R7 R(3,10) 1.0938 estimate D2E/DX2 ! ! R8 R(4,7) 1.0801 estimate D2E/DX2 ! ! R9 R(4,8) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,5) 123.2526 estimate D2E/DX2 ! ! A2 A(2,1,9) 123.4579 estimate D2E/DX2 ! ! A3 A(5,1,9) 113.2882 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.1535 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.4731 estimate D2E/DX2 ! ! A6 A(3,2,6) 114.3688 estimate D2E/DX2 ! ! A7 A(2,3,4) 124.1538 estimate D2E/DX2 ! ! A8 A(2,3,10) 114.3691 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.4725 estimate D2E/DX2 ! ! A10 A(3,4,7) 123.2525 estimate D2E/DX2 ! ! A11 A(3,4,8) 123.458 estimate D2E/DX2 ! ! A12 A(7,4,8) 113.2883 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 179.2707 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 0.0958 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -0.2796 estimate D2E/DX2 ! ! D4 D(9,1,2,6) -179.4545 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 44.5752 estimate D2E/DX2 ! ! D6 D(1,2,3,10) -136.192 estimate D2E/DX2 ! ! D7 D(6,2,3,4) -136.1973 estimate D2E/DX2 ! ! D8 D(6,2,3,10) 43.0355 estimate D2E/DX2 ! ! D9 D(2,3,4,7) 179.279 estimate D2E/DX2 ! ! D10 D(2,3,4,8) -0.2821 estimate D2E/DX2 ! ! D11 D(10,3,4,7) 0.0984 estimate D2E/DX2 ! ! D12 D(10,3,4,8) -179.4627 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 -1.538470 0.477841 -0.102218 2 6 0 -0.719444 -0.543194 0.152240 3 6 0 0.719443 -0.543196 -0.152224 4 6 0 1.538476 0.477827 0.102234 5 1 0 -2.595872 0.457807 0.117218 6 1 0 -1.085338 -1.470126 0.603162 7 1 0 2.595852 0.457830 -0.117325 8 1 0 1.213258 1.404462 0.554362 9 1 0 -1.213248 1.404460 -0.554379 10 1 0 1.085323 -1.470094 -0.603234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333441 0.000000 3 C 2.478546 1.470746 0.000000 4 C 3.083731 2.478545 1.333436 0.000000 5 H 1.080117 2.127019 3.473603 4.134423 0.000000 6 H 2.120723 1.093806 2.164958 3.306032 2.496954 7 H 4.134398 3.473601 2.127013 1.080116 5.197019 8 H 2.976866 2.773158 2.129904 1.081128 3.949268 9 H 1.081129 2.129908 2.773154 2.976873 1.805226 10 H 3.306019 2.164964 1.093809 2.120714 4.217469 6 7 8 9 10 6 H 0.000000 7 H 4.217497 0.000000 8 H 3.680921 1.805226 0.000000 9 H 3.101533 3.949223 2.667815 0.000000 10 H 2.483377 2.496938 3.101527 3.680879 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 -1.538470 -0.477841 0.102218 2 6 0 -0.719444 0.543194 -0.152240 3 6 0 0.719443 0.543196 0.152224 4 6 0 1.538476 -0.477827 -0.102234 5 1 0 -2.595872 -0.457807 -0.117218 6 1 0 -1.085338 1.470126 -0.603162 7 1 0 2.595852 -0.457830 0.117325 8 1 0 1.213258 -1.404462 -0.554362 9 1 0 -1.213248 -1.404460 0.554379 10 1 0 1.085323 1.470094 0.603234 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5160027 5.5942323 4.6170119 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907287191870 -0.902989059883 0.193164270886 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 -1.359552621675 1.026488332249 -0.287692700785 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 1.359550027953 1.026492604379 0.287661764709 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 2.907297658069 -0.902961429203 -0.193195169168 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 -4.905486609466 -0.865130079658 -0.221510768851 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 -2.050991868340 2.778136371454 -1.139810276298 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 4.905449189967 -0.865172877089 0.221712798212 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 2.292725423548 -2.654047918038 -1.047592132342 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 -2.292705922721 -2.654043951888 1.047623840686 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 2.050962552153 2.778075769971 1.139947544744 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 70.6102774396 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) = 0.464522527630E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 -- -1.03430 -0.94201 -0.80282 -0.68310 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53672 -0.47185 -0.43499 -0.41332 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06359 0.15999 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68310 -0.61423 1 1 C 1S 0.36780 0.47758 0.37313 -0.22775 0.04131 2 1PX 0.11686 0.02858 -0.10602 0.12952 -0.34814 3 1PY 0.10337 0.09706 -0.13102 0.29623 0.14099 4 1PZ -0.02203 -0.02764 0.01882 -0.11764 -0.09464 5 2 C 1S 0.50840 0.32405 -0.28404 0.30964 -0.00227 6 1PX 0.05421 -0.22631 -0.23248 -0.14598 -0.29116 7 1PY -0.08923 -0.10312 -0.23132 0.13395 0.30506 8 1PZ 0.03970 0.01370 0.01213 -0.12955 -0.11787 9 3 C 1S 0.50841 -0.32404 -0.28404 -0.30964 -0.00227 10 1PX -0.05420 -0.22632 0.23248 -0.14597 0.29115 11 1PY -0.08923 0.10313 -0.23131 -0.13395 0.30506 12 1PZ -0.03970 0.01369 -0.01213 -0.12956 0.11790 13 4 C 1S 0.36781 -0.47758 0.37312 0.22776 0.04131 14 1PX -0.11686 0.02858 0.10602 0.12951 0.34814 15 1PY 0.10337 -0.09706 -0.13102 -0.29624 0.14098 16 1PZ 0.02204 -0.02765 -0.01881 -0.11763 0.09466 17 5 H 1S 0.12216 0.21094 0.22886 -0.17462 0.25330 18 6 H 1S 0.18136 0.13799 -0.19872 0.27754 0.26567 19 7 H 1S 0.12216 -0.21094 0.22885 0.17462 0.25330 20 8 H 1S 0.14536 -0.17416 0.22754 0.26518 -0.14759 21 9 H 1S 0.14536 0.17416 0.22755 -0.26518 -0.14759 22 10 H 1S 0.18136 -0.13798 -0.19872 -0.27755 0.26566 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53672 -0.47185 -0.43499 -0.41332 1 1 C 1S -0.01898 0.01250 0.01537 -0.00804 -0.04585 2 1PX 0.15648 0.44849 -0.19208 -0.31085 -0.14284 3 1PY 0.40269 0.07133 0.38446 0.11576 0.06701 4 1PZ -0.16565 0.15123 -0.08596 -0.12732 0.42741 5 2 C 1S 0.00868 0.05362 -0.08175 0.05076 0.02546 6 1PX -0.31051 -0.04404 -0.06035 0.40071 -0.08550 7 1PY -0.30629 -0.24130 -0.20671 -0.14851 0.32683 8 1PZ 0.00017 0.24775 0.25019 0.11115 0.38970 9 3 C 1S 0.00868 -0.05363 0.08175 0.05075 -0.02547 10 1PX 0.31052 -0.04403 -0.06036 -0.40071 -0.08550 11 1PY -0.30629 0.24127 0.20670 -0.14850 -0.32686 12 1PZ -0.00020 0.24777 0.25021 -0.11117 0.38968 13 4 C 1S -0.01898 -0.01251 -0.01538 -0.00804 0.04583 14 1PX -0.15649 0.44847 -0.19208 0.31084 -0.14287 15 1PY 0.40269 -0.07133 -0.38446 0.11576 -0.06700 16 1PZ 0.16562 0.15127 -0.08596 0.12734 0.42741 17 5 H 1S -0.09523 -0.32553 0.17132 0.27259 0.01833 18 6 H 1S -0.11288 -0.17832 -0.25740 -0.23393 0.14549 19 7 H 1S -0.09525 0.32552 -0.17132 0.27259 -0.01833 20 8 H 1S -0.27099 -0.09256 0.31050 -0.21705 -0.04658 21 9 H 1S -0.27099 0.09255 -0.31050 -0.21705 0.04658 22 10 H 1S -0.11289 0.17831 0.25740 -0.23393 -0.14550 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01943 0.06359 0.15999 0.19574 1 1 C 1S 0.02269 0.02398 0.03303 -0.00371 -0.08190 2 1PX -0.07052 -0.07666 0.10633 0.13603 -0.01775 3 1PY 0.23478 0.23121 -0.13208 -0.00094 -0.29743 4 1PZ 0.49374 0.48057 -0.40995 0.03067 0.09036 5 2 C 1S -0.00547 -0.00903 -0.00689 0.27188 -0.03601 6 1PX -0.07223 0.08605 -0.09144 0.57613 -0.04524 7 1PY 0.11065 -0.16872 0.21618 -0.02109 -0.35063 8 1PZ 0.41747 -0.41345 0.49317 0.12136 0.20129 9 3 C 1S -0.00547 0.00903 -0.00686 -0.27189 -0.03602 10 1PX 0.07223 0.08607 0.09144 0.57613 0.04524 11 1PY 0.11068 0.16873 0.21621 0.02109 -0.35063 12 1PZ -0.41745 -0.41343 -0.49317 0.12136 -0.20131 13 4 C 1S 0.02271 -0.02401 0.03301 0.00371 -0.08191 14 1PX 0.07056 -0.07670 -0.10636 0.13603 0.01774 15 1PY 0.23476 -0.23120 -0.13209 0.00093 -0.29743 16 1PZ -0.49374 0.48055 0.40995 0.03069 -0.09036 17 5 H 1S -0.01038 -0.00733 -0.01034 0.21663 0.08768 18 6 H 1S -0.06056 -0.04697 -0.06012 0.05923 0.39833 19 7 H 1S -0.01038 0.00735 -0.01032 -0.21663 0.08769 20 8 H 1S -0.00857 -0.00156 0.00261 0.09530 -0.25134 21 9 H 1S -0.00857 0.00157 0.00259 -0.09530 -0.25134 22 10 H 1S -0.06056 0.04696 -0.06013 -0.05923 0.39835 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07953 -0.19036 -0.09218 -0.17766 0.40738 2 1PX 0.07974 -0.22682 -0.44247 0.37063 -0.11909 3 1PY -0.18241 -0.36097 -0.12670 -0.07881 0.09179 4 1PZ 0.10772 0.11594 -0.04468 0.10395 -0.05640 5 2 C 1S -0.24527 0.39086 0.26639 -0.04275 -0.23182 6 1PX -0.04799 -0.15177 -0.17601 -0.22251 0.20490 7 1PY -0.29877 -0.22528 -0.14642 0.12012 0.03933 8 1PZ 0.07870 0.03274 0.04447 -0.08817 0.00853 9 3 C 1S 0.24527 -0.39077 0.26651 0.04291 -0.23181 10 1PX -0.04799 -0.15170 0.17606 -0.22237 -0.20505 11 1PY 0.29875 0.22525 -0.14647 -0.12013 0.03924 12 1PZ 0.07872 0.03273 -0.04448 -0.08818 -0.00860 13 4 C 1S -0.07953 0.19032 -0.09223 0.17741 0.40747 14 1PX 0.07973 -0.22670 0.44253 0.37055 0.11931 15 1PY 0.18239 0.36093 -0.12681 0.07873 0.09186 16 1PZ 0.10770 0.11595 0.04467 0.10395 0.05651 17 5 H 1S 0.04501 -0.02378 -0.34986 0.45987 -0.39264 18 6 H 1S 0.43713 -0.15045 -0.10887 -0.14936 0.18326 19 7 H 1S -0.04500 0.02370 -0.34987 -0.45962 -0.39291 20 8 H 1S 0.30236 0.13366 0.13399 0.08346 -0.15137 21 9 H 1S -0.30238 -0.13361 0.13403 -0.08338 -0.15148 22 10 H 1S -0.43712 0.15039 -0.10893 0.14922 0.18338 21 22 V V Eigenvalues -- 0.23589 0.24262 1 1 C 1S -0.20139 0.37798 2 1PX -0.07859 0.06688 3 1PY 0.30196 -0.14906 4 1PZ -0.14617 0.06873 5 2 C 1S -0.17913 0.01333 6 1PX 0.11236 0.02092 7 1PY -0.15712 0.28338 8 1PZ 0.10935 -0.08053 9 3 C 1S -0.17913 -0.01331 10 1PX -0.11237 0.02095 11 1PY -0.15711 -0.28338 12 1PZ -0.10936 -0.08054 13 4 C 1S -0.20137 -0.37802 14 1PX 0.07860 0.06689 15 1PY 0.30198 0.14907 16 1PZ 0.14617 0.06871 17 5 H 1S 0.02424 -0.16858 18 6 H 1S 0.27956 -0.20737 19 7 H 1S 0.02421 0.16861 20 8 H 1S 0.42499 0.40851 21 9 H 1S 0.42499 -0.40848 22 10 H 1S 0.27955 0.20736 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX -0.03935 1.09643 3 1PY -0.05135 -0.04586 1.06593 4 1PZ 0.00989 0.02895 -0.02953 1.04955 5 2 C 1S 0.32540 0.32353 0.38962 -0.09260 1.10586 6 1PX -0.30039 -0.11406 -0.39576 -0.05569 -0.01170 7 1PY -0.39589 -0.40495 -0.19114 0.40216 0.05837 8 1PZ 0.09592 -0.05714 0.39954 0.79967 -0.02511 9 3 C 1S -0.00453 -0.01840 0.00050 -0.01514 0.26149 10 1PX 0.01081 0.02879 0.00663 -0.00265 -0.46086 11 1PY 0.00786 -0.00177 -0.01070 -0.03009 -0.02300 12 1PZ 0.00458 0.02116 0.01217 -0.01011 -0.10658 13 4 C 1S -0.01060 -0.01277 0.01820 0.03164 -0.00452 14 1PX 0.01277 0.00768 0.00471 0.00010 0.01840 15 1PY 0.01819 -0.00470 0.04768 0.09508 0.00050 16 1PZ -0.03163 0.00009 -0.09508 -0.13936 0.01514 17 5 H 1S 0.55680 -0.79036 0.04349 -0.17564 -0.01424 18 6 H 1S -0.00798 -0.00465 -0.02167 0.01317 0.56272 19 7 H 1S 0.00386 0.00205 -0.00700 -0.01000 0.05261 20 8 H 1S 0.00229 0.00958 -0.00111 -0.00728 -0.01915 21 9 H 1S 0.55357 0.27009 -0.68632 0.34063 0.00429 22 10 H 1S 0.03270 0.04104 0.00360 -0.07035 -0.02064 6 7 8 9 10 6 1PX 0.97876 7 1PY -0.02667 1.03799 8 1PZ 0.00894 -0.03115 0.99013 9 3 C 1S 0.46086 -0.02300 0.10657 1.10586 10 1PX -0.63709 0.02244 -0.18301 0.01170 0.97876 11 1PY -0.02243 0.09258 -0.01957 0.05837 0.02667 12 1PZ -0.18302 0.01956 0.18113 0.02511 0.00894 13 4 C 1S -0.01081 0.00786 -0.00458 0.32540 0.30040 14 1PX 0.02879 0.00176 0.02115 -0.32353 -0.11405 15 1PY -0.00663 -0.01070 -0.01217 0.38963 0.39578 16 1PZ -0.00264 0.03009 -0.01012 0.09258 -0.05572 17 5 H 1S -0.00120 0.00991 -0.00282 0.05261 -0.07808 18 6 H 1S -0.27286 0.68036 -0.32754 -0.02063 0.02968 19 7 H 1S 0.07809 -0.00601 0.01769 -0.01424 0.00120 20 8 H 1S -0.02847 0.00013 -0.00392 0.00429 -0.01144 21 9 H 1S 0.01144 0.01450 -0.00338 -0.01915 0.02847 22 10 H 1S -0.02968 0.01342 0.01623 0.56272 0.27285 11 12 13 14 15 11 1PY 1.03799 12 1PZ 0.03115 0.99013 13 4 C 1S -0.39588 -0.09595 1.11920 14 1PX 0.40498 -0.05718 0.03935 1.09643 15 1PY -0.19112 -0.39953 -0.05134 0.04586 1.06593 16 1PZ -0.40219 0.79964 -0.00990 0.02895 0.02953 17 5 H 1S -0.00601 -0.01770 0.00386 -0.00206 -0.00700 18 6 H 1S 0.01342 -0.01623 0.03270 -0.04104 0.00360 19 7 H 1S 0.00991 0.00283 0.55680 0.79035 0.04347 20 8 H 1S 0.01450 0.00339 0.55357 -0.27008 -0.68633 21 9 H 1S 0.00013 0.00392 0.00229 -0.00958 -0.00111 22 10 H 1S 0.68034 0.32759 -0.00798 0.00465 -0.02167 16 17 18 19 20 16 1PZ 1.04955 17 5 H 1S 0.01000 0.85116 18 6 H 1S 0.07035 -0.02233 0.85877 19 7 H 1S 0.17571 0.00861 -0.01135 0.85116 20 8 H 1S -0.34063 -0.00279 0.00638 -0.00049 0.84622 21 9 H 1S 0.00728 -0.00049 0.08890 -0.00279 0.01502 22 10 H 1S -0.01317 -0.01135 -0.00240 -0.02233 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 1.11921 2 1PX 0.00000 1.09643 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04955 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 0.99013 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 1.03799 12 1PZ 0.00000 0.99013 13 4 C 1S 0.00000 0.00000 1.11920 14 1PX 0.00000 0.00000 0.00000 1.09643 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 1.04955 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 1.11921 2 1PX 1.09643 3 1PY 1.06593 4 1PZ 1.04955 5 2 C 1S 1.10586 6 1PX 0.97876 7 1PY 1.03799 8 1PZ 0.99013 9 3 C 1S 1.10586 10 1PX 0.97876 11 1PY 1.03799 12 1PZ 0.99013 13 4 C 1S 1.11920 14 1PX 1.09643 15 1PY 1.06593 16 1PZ 1.04955 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 4.331111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112736 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331112 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 0.858770 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 0.851160 0.000000 0.000000 0.000000 8 H 0.000000 0.846220 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.858770 Mulliken charges: 1 1 C -0.331111 2 C -0.112736 3 C -0.112739 4 C -0.331112 5 H 0.148840 6 H 0.141230 7 H 0.148840 8 H 0.153780 9 H 0.153779 10 H 0.141230 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028492 2 C 0.028494 3 C 0.028491 4 C -0.028493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1430 Z= 0.0002 Tot= 0.1430 N-N= 7.061027743959D+01 E-N=-1.143410501017D+02 KE=-1.311227975397D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034303 -1.013614 2 O -0.942012 -0.919939 3 O -0.802821 -0.789237 4 O -0.683101 -0.673558 5 O -0.614230 -0.577717 6 O -0.544810 -0.475379 7 O -0.536717 -0.498312 8 O -0.471851 -0.460856 9 O -0.434994 -0.423355 10 O -0.413324 -0.383746 11 O -0.358997 -0.340427 12 V 0.019433 -0.241453 13 V 0.063595 -0.213470 14 V 0.159989 -0.164492 15 V 0.195739 -0.190145 16 V 0.210835 -0.215689 17 V 0.214458 -0.145229 18 V 0.217529 -0.160820 19 V 0.232871 -0.178399 20 V 0.233338 -0.205549 21 V 0.235893 -0.192303 22 V 0.242623 -0.195007 Total kinetic energy from orbitals=-1.311227975397D+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 0.000019360 -0.000022527 0.000003779 2 6 -0.000029597 -0.000008834 0.000016078 3 6 0.000026254 -0.000011160 -0.000020205 4 6 -0.000017517 -0.000012818 -0.000013835 5 1 -0.000000541 0.000010744 -0.000002519 6 1 0.000001581 0.000013307 -0.000006746 7 1 0.000002168 0.000009135 0.000007453 8 1 0.000009816 0.000004258 0.000006264 9 1 -0.000008915 0.000005662 -0.000000940 10 1 -0.000002609 0.000012231 0.000010670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029597 RMS 0.000012937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019718 RMS 0.000007937 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01153 0.02121 0.02121 0.02969 0.02969 Eigenvalues --- 0.02969 0.02969 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34376 0.34376 0.35651 0.35858 0.35858 Eigenvalues --- 0.35980 0.35980 0.58700 0.58701 RFO step: Lambda=-1.18224389D-08 EMin= 1.15291707D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006937 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51984 -0.00001 0.00000 -0.00002 -0.00002 2.51982 R2 2.04112 0.00000 0.00000 0.00000 0.00000 2.04112 R3 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R4 2.77931 0.00002 0.00000 0.00006 0.00006 2.77936 R5 2.06699 -0.00001 0.00000 -0.00004 -0.00004 2.06695 R6 2.51983 0.00000 0.00000 -0.00001 -0.00001 2.51982 R7 2.06700 -0.00002 0.00000 -0.00005 -0.00005 2.06695 R8 2.04112 0.00000 0.00000 0.00000 0.00000 2.04112 R9 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 A1 2.15116 0.00001 0.00000 0.00005 0.00005 2.15121 A2 2.15475 0.00001 0.00000 0.00004 0.00004 2.15479 A3 1.97725 -0.00001 0.00000 -0.00009 -0.00009 1.97716 A4 2.16689 -0.00001 0.00000 -0.00005 -0.00005 2.16684 A5 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A6 1.99611 0.00001 0.00000 0.00005 0.00005 1.99616 A7 2.16689 -0.00001 0.00000 -0.00005 -0.00005 2.16685 A8 1.99612 0.00001 0.00000 0.00003 0.00003 1.99615 A9 2.12010 0.00000 0.00000 0.00001 0.00001 2.12011 A10 2.15116 0.00001 0.00000 0.00005 0.00005 2.15121 A11 2.15475 0.00001 0.00000 0.00004 0.00004 2.15479 A12 1.97725 -0.00001 0.00000 -0.00009 -0.00009 1.97716 D1 3.12886 0.00000 0.00000 0.00005 0.00005 3.12892 D2 0.00167 0.00000 0.00000 0.00004 0.00004 0.00171 D3 -0.00488 0.00000 0.00000 0.00002 0.00002 -0.00486 D4 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D5 0.77798 0.00000 0.00000 0.00005 0.00005 0.77803 D6 -2.37700 0.00000 0.00000 -0.00010 -0.00010 -2.37709 D7 -2.37709 0.00000 0.00000 0.00006 0.00006 -2.37703 D8 0.75111 0.00000 0.00000 -0.00009 -0.00009 0.75103 D9 3.12901 0.00000 0.00000 -0.00018 -0.00018 3.12883 D10 -0.00492 0.00000 0.00000 0.00009 0.00009 -0.00483 D11 0.00172 0.00000 0.00000 -0.00003 -0.00003 0.00169 D12 -3.13222 0.00001 0.00000 0.00025 0.00025 -3.13197 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000158 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-5.911206D-09 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(1,9) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4707 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3334 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0938 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.2526 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.4579 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.2882 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1535 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.4731 -DE/DX = 0.0 ! ! A6 A(3,2,6) 114.3688 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1538 -DE/DX = 0.0 ! ! A8 A(2,3,10) 114.3691 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.4725 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.2525 -DE/DX = 0.0 ! ! A11 A(3,4,8) 123.458 -DE/DX = 0.0 ! ! A12 A(7,4,8) 113.2883 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.2707 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.0958 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -0.2796 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -179.4545 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 44.5752 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -136.192 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -136.1973 -DE/DX = 0.0 ! ! D8 D(6,2,3,10) 43.0355 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) 179.279 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -0.2821 -DE/DX = 0.0 ! ! D11 D(10,3,4,7) 0.0984 -DE/DX = 0.0 ! ! D12 D(10,3,4,8) -179.4627 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538470 0.477841 -0.102218 2 6 0 -0.719444 -0.543194 0.152240 3 6 0 0.719443 -0.543196 -0.152224 4 6 0 1.538476 0.477827 0.102234 5 1 0 -2.595872 0.457807 0.117218 6 1 0 -1.085338 -1.470126 0.603162 7 1 0 2.595852 0.457830 -0.117325 8 1 0 1.213258 1.404462 0.554362 9 1 0 -1.213248 1.404460 -0.554379 10 1 0 1.085323 -1.470094 -0.603234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333441 0.000000 3 C 2.478546 1.470746 0.000000 4 C 3.083731 2.478545 1.333436 0.000000 5 H 1.080117 2.127019 3.473603 4.134423 0.000000 6 H 2.120723 1.093806 2.164958 3.306032 2.496954 7 H 4.134398 3.473601 2.127013 1.080116 5.197019 8 H 2.976866 2.773158 2.129904 1.081128 3.949268 9 H 1.081129 2.129908 2.773154 2.976873 1.805226 10 H 3.306019 2.164964 1.093809 2.120714 4.217469 6 7 8 9 10 6 H 0.000000 7 H 4.217497 0.000000 8 H 3.680921 1.805226 0.000000 9 H 3.101533 3.949223 2.667815 0.000000 10 H 2.483377 2.496938 3.101527 3.680879 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 -1.538470 -0.477841 0.102218 2 6 0 -0.719444 0.543194 -0.152240 3 6 0 0.719443 0.543196 0.152224 4 6 0 1.538476 -0.477827 -0.102234 5 1 0 -2.595872 -0.457807 -0.117218 6 1 0 -1.085338 1.470126 -0.603162 7 1 0 2.595852 -0.457830 0.117325 8 1 0 1.213258 -1.404462 -0.554362 9 1 0 -1.213248 -1.404460 0.554379 10 1 0 1.085323 1.470094 0.603234 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5160027 5.5942323 4.6170119 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C4H6|AMS1015|07-Feb-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-1.53847012,0.47784123,-0.10221813| C,-0.71944426,-0.54319423,0.15224042|C,0.71944289,-0.54319649,-0.15222 405|C,1.53847566,0.47782661,0.10223448|H,-2.59587171,0.45780712,0.1172 1845|H,-1.08533815,-1.47012645,0.60316162|H,2.59585191,0.45782977,-0.1 1732536|H,1.21325804,1.40446167,0.55436188|H,-1.21324772,1.40445957,-0 .55437866|H,1.08532264,-1.47009438,-0.60323426||Version=EM64W-G09RevD. 01|State=1-A|HF=0.0464523|RMSD=5.787e-009|RMSF=1.294e-005|Dipole=-0.00 00148,-0.056243,-0.0000802|PG=C01 [X(C4H6)]||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 12:50:11 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\ams1015\3rd Year Comp Labs\Exercise 1\Butadiene\Min_GS_Butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.53847012,0.47784123,-0.10221813 C,0,-0.71944426,-0.54319423,0.15224042 C,0,0.71944289,-0.54319649,-0.15222405 C,0,1.53847566,0.47782661,0.10223448 H,0,-2.59587171,0.45780712,0.11721845 H,0,-1.08533815,-1.47012645,0.60316162 H,0,2.59585191,0.45782977,-0.11732536 H,0,1.21325804,1.40446167,0.55436188 H,0,-1.21324772,1.40445957,-0.55437866 H,0,1.08532264,-1.47009438,-0.60323426 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(1,9) 1.0811 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4707 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0938 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.2526 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 123.4579 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 113.2882 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.1535 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.4731 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 114.3688 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.1538 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 114.3691 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.4725 calculate D2E/DX2 analytically ! ! A10 A(3,4,7) 123.2525 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 123.458 calculate D2E/DX2 analytically ! ! A12 A(7,4,8) 113.2883 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 179.2707 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 0.0958 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -0.2796 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) -179.4545 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 44.5752 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,10) -136.192 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) -136.1973 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,10) 43.0355 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,7) 179.279 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) -0.2821 calculate D2E/DX2 analytically ! ! D11 D(10,3,4,7) 0.0984 calculate D2E/DX2 analytically ! ! D12 D(10,3,4,8) -179.4627 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 -1.538470 0.477841 -0.102218 2 6 0 -0.719444 -0.543194 0.152240 3 6 0 0.719443 -0.543196 -0.152224 4 6 0 1.538476 0.477827 0.102234 5 1 0 -2.595872 0.457807 0.117218 6 1 0 -1.085338 -1.470126 0.603162 7 1 0 2.595852 0.457830 -0.117325 8 1 0 1.213258 1.404462 0.554362 9 1 0 -1.213248 1.404460 -0.554379 10 1 0 1.085323 -1.470094 -0.603234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333441 0.000000 3 C 2.478546 1.470746 0.000000 4 C 3.083731 2.478545 1.333436 0.000000 5 H 1.080117 2.127019 3.473603 4.134423 0.000000 6 H 2.120723 1.093806 2.164958 3.306032 2.496954 7 H 4.134398 3.473601 2.127013 1.080116 5.197019 8 H 2.976866 2.773158 2.129904 1.081128 3.949268 9 H 1.081129 2.129908 2.773154 2.976873 1.805226 10 H 3.306019 2.164964 1.093809 2.120714 4.217469 6 7 8 9 10 6 H 0.000000 7 H 4.217497 0.000000 8 H 3.680921 1.805226 0.000000 9 H 3.101533 3.949223 2.667815 0.000000 10 H 2.483377 2.496938 3.101527 3.680879 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 -1.538470 -0.477841 0.102218 2 6 0 -0.719444 0.543194 -0.152240 3 6 0 0.719443 0.543196 0.152224 4 6 0 1.538476 -0.477827 -0.102234 5 1 0 -2.595872 -0.457807 -0.117218 6 1 0 -1.085338 1.470126 -0.603162 7 1 0 2.595852 -0.457830 0.117325 8 1 0 1.213258 -1.404462 -0.554362 9 1 0 -1.213248 -1.404460 0.554379 10 1 0 1.085323 1.470094 0.603234 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5160027 5.5942323 4.6170119 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907287191870 -0.902989059883 0.193164270886 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 -1.359552621675 1.026488332249 -0.287692700785 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 1.359550027953 1.026492604379 0.287661764709 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 2.907297658069 -0.902961429203 -0.193195169168 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 -4.905486609466 -0.865130079658 -0.221510768851 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 -2.050991868340 2.778136371454 -1.139810276298 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 4.905449189967 -0.865172877089 0.221712798212 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 2.292725423548 -2.654047918038 -1.047592132342 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 -2.292705922721 -2.654043951888 1.047623840686 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 2.050962552153 2.778075769971 1.139947544744 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 70.6102774396 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\ams1015\3rd Year Comp Labs\Exercise 1\Butadiene\Min_GS_Butadiene.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) = 0.464522527632E-01 A.U. after 2 cycles NFock= 1 Conv=0.85D-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=2.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-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 -- -1.03430 -0.94201 -0.80282 -0.68310 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53672 -0.47185 -0.43499 -0.41332 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06359 0.15999 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23589 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68310 -0.61423 1 1 C 1S 0.36780 0.47758 0.37313 -0.22775 0.04131 2 1PX 0.11686 0.02858 -0.10602 0.12952 -0.34814 3 1PY 0.10337 0.09706 -0.13102 0.29623 0.14099 4 1PZ -0.02203 -0.02764 0.01882 -0.11764 -0.09464 5 2 C 1S 0.50840 0.32405 -0.28404 0.30964 -0.00227 6 1PX 0.05421 -0.22631 -0.23248 -0.14598 -0.29116 7 1PY -0.08923 -0.10312 -0.23132 0.13395 0.30506 8 1PZ 0.03970 0.01370 0.01213 -0.12955 -0.11787 9 3 C 1S 0.50841 -0.32404 -0.28404 -0.30964 -0.00227 10 1PX -0.05420 -0.22632 0.23248 -0.14597 0.29115 11 1PY -0.08923 0.10313 -0.23131 -0.13395 0.30506 12 1PZ -0.03970 0.01369 -0.01213 -0.12956 0.11790 13 4 C 1S 0.36781 -0.47758 0.37312 0.22776 0.04131 14 1PX -0.11686 0.02858 0.10602 0.12951 0.34814 15 1PY 0.10337 -0.09706 -0.13102 -0.29624 0.14098 16 1PZ 0.02204 -0.02765 -0.01881 -0.11763 0.09466 17 5 H 1S 0.12216 0.21094 0.22886 -0.17462 0.25330 18 6 H 1S 0.18136 0.13799 -0.19872 0.27754 0.26567 19 7 H 1S 0.12216 -0.21094 0.22885 0.17462 0.25330 20 8 H 1S 0.14536 -0.17416 0.22754 0.26518 -0.14759 21 9 H 1S 0.14536 0.17416 0.22755 -0.26518 -0.14759 22 10 H 1S 0.18136 -0.13798 -0.19872 -0.27755 0.26566 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53672 -0.47185 -0.43499 -0.41332 1 1 C 1S -0.01898 0.01250 0.01537 -0.00804 -0.04585 2 1PX 0.15648 0.44849 -0.19208 -0.31085 -0.14284 3 1PY 0.40269 0.07133 0.38446 0.11576 0.06701 4 1PZ -0.16565 0.15123 -0.08596 -0.12732 0.42741 5 2 C 1S 0.00868 0.05362 -0.08175 0.05076 0.02546 6 1PX -0.31051 -0.04404 -0.06035 0.40071 -0.08550 7 1PY -0.30629 -0.24130 -0.20671 -0.14851 0.32683 8 1PZ 0.00017 0.24775 0.25019 0.11115 0.38970 9 3 C 1S 0.00868 -0.05363 0.08175 0.05075 -0.02547 10 1PX 0.31052 -0.04403 -0.06036 -0.40071 -0.08550 11 1PY -0.30629 0.24127 0.20670 -0.14850 -0.32686 12 1PZ -0.00020 0.24777 0.25021 -0.11117 0.38968 13 4 C 1S -0.01898 -0.01251 -0.01538 -0.00804 0.04583 14 1PX -0.15649 0.44847 -0.19208 0.31084 -0.14287 15 1PY 0.40269 -0.07133 -0.38446 0.11576 -0.06700 16 1PZ 0.16562 0.15127 -0.08596 0.12734 0.42741 17 5 H 1S -0.09523 -0.32553 0.17132 0.27259 0.01833 18 6 H 1S -0.11288 -0.17832 -0.25740 -0.23393 0.14549 19 7 H 1S -0.09525 0.32552 -0.17132 0.27259 -0.01833 20 8 H 1S -0.27099 -0.09256 0.31050 -0.21705 -0.04658 21 9 H 1S -0.27099 0.09255 -0.31050 -0.21705 0.04658 22 10 H 1S -0.11289 0.17831 0.25740 -0.23393 -0.14550 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01943 0.06359 0.15999 0.19574 1 1 C 1S 0.02269 0.02398 0.03303 -0.00371 -0.08190 2 1PX -0.07052 -0.07666 0.10633 0.13603 -0.01775 3 1PY 0.23478 0.23121 -0.13208 -0.00094 -0.29743 4 1PZ 0.49374 0.48057 -0.40995 0.03067 0.09036 5 2 C 1S -0.00547 -0.00903 -0.00689 0.27188 -0.03601 6 1PX -0.07223 0.08605 -0.09144 0.57613 -0.04524 7 1PY 0.11065 -0.16872 0.21618 -0.02109 -0.35063 8 1PZ 0.41747 -0.41345 0.49317 0.12136 0.20129 9 3 C 1S -0.00547 0.00903 -0.00686 -0.27189 -0.03602 10 1PX 0.07223 0.08607 0.09144 0.57613 0.04524 11 1PY 0.11068 0.16873 0.21621 0.02109 -0.35063 12 1PZ -0.41745 -0.41343 -0.49317 0.12136 -0.20131 13 4 C 1S 0.02271 -0.02401 0.03301 0.00371 -0.08191 14 1PX 0.07056 -0.07670 -0.10636 0.13603 0.01774 15 1PY 0.23476 -0.23120 -0.13209 0.00093 -0.29743 16 1PZ -0.49374 0.48055 0.40995 0.03069 -0.09036 17 5 H 1S -0.01038 -0.00733 -0.01034 0.21663 0.08768 18 6 H 1S -0.06056 -0.04697 -0.06012 0.05923 0.39833 19 7 H 1S -0.01038 0.00735 -0.01032 -0.21663 0.08769 20 8 H 1S -0.00857 -0.00156 0.00261 0.09530 -0.25134 21 9 H 1S -0.00857 0.00157 0.00259 -0.09530 -0.25134 22 10 H 1S -0.06056 0.04696 -0.06013 -0.05923 0.39835 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07953 -0.19036 -0.09218 -0.17766 0.40738 2 1PX 0.07974 -0.22682 -0.44247 0.37063 -0.11909 3 1PY -0.18241 -0.36097 -0.12670 -0.07881 0.09179 4 1PZ 0.10772 0.11594 -0.04468 0.10395 -0.05640 5 2 C 1S -0.24527 0.39086 0.26639 -0.04275 -0.23182 6 1PX -0.04799 -0.15177 -0.17601 -0.22251 0.20490 7 1PY -0.29877 -0.22528 -0.14642 0.12012 0.03933 8 1PZ 0.07870 0.03274 0.04447 -0.08817 0.00853 9 3 C 1S 0.24527 -0.39077 0.26651 0.04291 -0.23181 10 1PX -0.04799 -0.15170 0.17606 -0.22237 -0.20505 11 1PY 0.29875 0.22525 -0.14647 -0.12013 0.03924 12 1PZ 0.07872 0.03273 -0.04448 -0.08818 -0.00860 13 4 C 1S -0.07953 0.19032 -0.09223 0.17741 0.40747 14 1PX 0.07973 -0.22670 0.44253 0.37055 0.11931 15 1PY 0.18239 0.36093 -0.12681 0.07873 0.09186 16 1PZ 0.10770 0.11595 0.04467 0.10395 0.05651 17 5 H 1S 0.04501 -0.02378 -0.34986 0.45987 -0.39264 18 6 H 1S 0.43713 -0.15045 -0.10887 -0.14936 0.18326 19 7 H 1S -0.04500 0.02370 -0.34987 -0.45962 -0.39291 20 8 H 1S 0.30236 0.13366 0.13399 0.08346 -0.15137 21 9 H 1S -0.30238 -0.13361 0.13403 -0.08338 -0.15148 22 10 H 1S -0.43712 0.15039 -0.10893 0.14922 0.18338 21 22 V V Eigenvalues -- 0.23589 0.24262 1 1 C 1S -0.20139 0.37798 2 1PX -0.07859 0.06688 3 1PY 0.30196 -0.14906 4 1PZ -0.14617 0.06873 5 2 C 1S -0.17913 0.01333 6 1PX 0.11236 0.02092 7 1PY -0.15712 0.28338 8 1PZ 0.10935 -0.08053 9 3 C 1S -0.17913 -0.01331 10 1PX -0.11237 0.02095 11 1PY -0.15711 -0.28338 12 1PZ -0.10936 -0.08054 13 4 C 1S -0.20137 -0.37802 14 1PX 0.07860 0.06689 15 1PY 0.30198 0.14907 16 1PZ 0.14617 0.06871 17 5 H 1S 0.02424 -0.16858 18 6 H 1S 0.27956 -0.20737 19 7 H 1S 0.02421 0.16861 20 8 H 1S 0.42499 0.40851 21 9 H 1S 0.42499 -0.40848 22 10 H 1S 0.27955 0.20736 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX -0.03935 1.09643 3 1PY -0.05135 -0.04586 1.06593 4 1PZ 0.00989 0.02895 -0.02953 1.04955 5 2 C 1S 0.32540 0.32353 0.38962 -0.09260 1.10586 6 1PX -0.30039 -0.11406 -0.39576 -0.05569 -0.01170 7 1PY -0.39589 -0.40495 -0.19114 0.40216 0.05837 8 1PZ 0.09592 -0.05714 0.39954 0.79967 -0.02511 9 3 C 1S -0.00453 -0.01840 0.00050 -0.01514 0.26149 10 1PX 0.01081 0.02879 0.00663 -0.00265 -0.46086 11 1PY 0.00786 -0.00177 -0.01070 -0.03009 -0.02300 12 1PZ 0.00458 0.02116 0.01217 -0.01011 -0.10658 13 4 C 1S -0.01060 -0.01277 0.01820 0.03164 -0.00452 14 1PX 0.01277 0.00768 0.00471 0.00010 0.01840 15 1PY 0.01819 -0.00470 0.04768 0.09508 0.00050 16 1PZ -0.03163 0.00009 -0.09508 -0.13936 0.01514 17 5 H 1S 0.55680 -0.79036 0.04349 -0.17564 -0.01424 18 6 H 1S -0.00798 -0.00465 -0.02167 0.01317 0.56272 19 7 H 1S 0.00386 0.00205 -0.00700 -0.01000 0.05261 20 8 H 1S 0.00229 0.00958 -0.00111 -0.00728 -0.01915 21 9 H 1S 0.55357 0.27009 -0.68632 0.34063 0.00429 22 10 H 1S 0.03270 0.04104 0.00360 -0.07035 -0.02064 6 7 8 9 10 6 1PX 0.97876 7 1PY -0.02667 1.03799 8 1PZ 0.00894 -0.03115 0.99013 9 3 C 1S 0.46086 -0.02300 0.10657 1.10586 10 1PX -0.63709 0.02244 -0.18301 0.01170 0.97876 11 1PY -0.02243 0.09258 -0.01957 0.05837 0.02667 12 1PZ -0.18302 0.01956 0.18113 0.02511 0.00894 13 4 C 1S -0.01081 0.00786 -0.00458 0.32540 0.30040 14 1PX 0.02879 0.00176 0.02115 -0.32353 -0.11405 15 1PY -0.00663 -0.01070 -0.01217 0.38963 0.39578 16 1PZ -0.00264 0.03009 -0.01012 0.09258 -0.05572 17 5 H 1S -0.00120 0.00991 -0.00282 0.05261 -0.07808 18 6 H 1S -0.27286 0.68036 -0.32754 -0.02063 0.02968 19 7 H 1S 0.07809 -0.00601 0.01769 -0.01424 0.00120 20 8 H 1S -0.02847 0.00013 -0.00392 0.00429 -0.01144 21 9 H 1S 0.01144 0.01450 -0.00338 -0.01915 0.02847 22 10 H 1S -0.02968 0.01342 0.01623 0.56272 0.27285 11 12 13 14 15 11 1PY 1.03799 12 1PZ 0.03115 0.99013 13 4 C 1S -0.39588 -0.09595 1.11920 14 1PX 0.40498 -0.05718 0.03935 1.09643 15 1PY -0.19112 -0.39953 -0.05134 0.04586 1.06593 16 1PZ -0.40219 0.79964 -0.00990 0.02895 0.02953 17 5 H 1S -0.00601 -0.01770 0.00386 -0.00206 -0.00700 18 6 H 1S 0.01342 -0.01623 0.03270 -0.04104 0.00360 19 7 H 1S 0.00991 0.00283 0.55680 0.79035 0.04347 20 8 H 1S 0.01450 0.00339 0.55357 -0.27008 -0.68633 21 9 H 1S 0.00013 0.00392 0.00229 -0.00958 -0.00111 22 10 H 1S 0.68034 0.32759 -0.00798 0.00465 -0.02167 16 17 18 19 20 16 1PZ 1.04955 17 5 H 1S 0.01000 0.85116 18 6 H 1S 0.07035 -0.02233 0.85877 19 7 H 1S 0.17571 0.00861 -0.01135 0.85116 20 8 H 1S -0.34063 -0.00279 0.00638 -0.00049 0.84622 21 9 H 1S 0.00728 -0.00049 0.08890 -0.00279 0.01502 22 10 H 1S -0.01317 -0.01135 -0.00240 -0.02233 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 1.11921 2 1PX 0.00000 1.09643 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04955 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 0.99013 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 1.03799 12 1PZ 0.00000 0.99013 13 4 C 1S 0.00000 0.00000 1.11920 14 1PX 0.00000 0.00000 0.00000 1.09643 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 1.04955 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 1.11921 2 1PX 1.09643 3 1PY 1.06593 4 1PZ 1.04955 5 2 C 1S 1.10586 6 1PX 0.97876 7 1PY 1.03799 8 1PZ 0.99013 9 3 C 1S 1.10586 10 1PX 0.97876 11 1PY 1.03799 12 1PZ 0.99013 13 4 C 1S 1.11920 14 1PX 1.09643 15 1PY 1.06593 16 1PZ 1.04955 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 4.331111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112736 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331112 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 0.858770 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 0.851160 0.000000 0.000000 0.000000 8 H 0.000000 0.846220 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.858770 Mulliken charges: 1 1 C -0.331111 2 C -0.112736 3 C -0.112739 4 C -0.331112 5 H 0.148840 6 H 0.141230 7 H 0.148840 8 H 0.153780 9 H 0.153779 10 H 0.141230 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028492 2 C 0.028494 3 C 0.028491 4 C -0.028493 APT charges: 1 1 C -0.427425 2 C -0.085391 3 C -0.085389 4 C -0.427427 5 H 0.195534 6 H 0.149127 7 H 0.195534 8 H 0.168148 9 H 0.168146 10 H 0.149126 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063745 2 C 0.063736 3 C 0.063737 4 C -0.063745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1430 Z= 0.0002 Tot= 0.1430 N-N= 7.061027743959D+01 E-N=-1.143410500990D+02 KE=-1.311227975495D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034303 -1.013614 2 O -0.942013 -0.919939 3 O -0.802821 -0.789237 4 O -0.683101 -0.673558 5 O -0.614230 -0.577717 6 O -0.544810 -0.475379 7 O -0.536717 -0.498312 8 O -0.471851 -0.460856 9 O -0.434994 -0.423355 10 O -0.413324 -0.383746 11 O -0.358997 -0.340427 12 V 0.019433 -0.241453 13 V 0.063595 -0.213470 14 V 0.159989 -0.164492 15 V 0.195739 -0.190145 16 V 0.210835 -0.215689 17 V 0.214458 -0.145229 18 V 0.217529 -0.160820 19 V 0.232871 -0.178399 20 V 0.233338 -0.205549 21 V 0.235893 -0.192303 22 V 0.242623 -0.195007 Total kinetic energy from orbitals=-1.311227975495D+01 Exact polarizability: 50.212 0.000 36.604 -3.204 0.000 11.226 Approx polarizability: 30.372 0.000 29.169 -1.595 0.000 7.187 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 --- -1.3762 -0.6376 -0.1010 0.6719 0.9679 4.7615 Low frequencies --- 78.0590 281.9722 431.3926 Diagonal vibrational polarizability: 1.8275533 2.9947250 5.6197270 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 -- 78.0590 281.9722 431.3926 Red. masses -- 1.6804 2.2350 1.3834 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.1999 0.7310 7.4221 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 -0.24 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 -- 601.7027 675.2219 915.4334 Red. masses -- 1.7108 1.3261 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8405 0.5700 5.0031 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 -- 935.4004 973.0394 1038.7253 Red. masses -- 1.1660 1.3853 1.5461 Frc consts -- 0.6011 0.7728 0.9828 IR Inten -- 28.9943 4.7905 38.7905 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 -- 1045.1431 1046.8417 1136.9168 Red. masses -- 1.3422 1.3381 1.6115 Frc consts -- 0.8638 0.8640 1.2272 IR Inten -- 18.0861 134.7716 0.0670 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 0.08 -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 -- 1259.4141 1286.0164 1328.6518 Red. masses -- 1.1426 1.3856 1.0874 Frc consts -- 1.0678 1.3502 1.1310 IR Inten -- 0.3137 0.2101 10.9190 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 0.03 -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 -- 1350.5422 1778.3834 1789.4625 Red. masses -- 1.2728 8.4044 9.0947 Frc consts -- 1.3678 15.6606 17.1586 IR Inten -- 24.4756 2.3335 0.9374 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 -0.37 -0.28 0.05 3 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 0.38 -0.28 -0.05 4 6 -0.03 0.06 0.02 -0.24 0.30 0.07 -0.24 0.29 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 -0.11 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 -- 2721.5598 2723.6086 2746.4884 Red. masses -- 1.0802 1.0832 1.0829 Frc consts -- 4.7141 4.7343 4.8130 IR Inten -- 34.1241 0.0393 73.8888 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 -0.29 -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 -0.30 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 -- 2752.5467 2784.5486 2790.5854 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8195 4.8379 IR Inten -- 128.3601 140.9317 74.7449 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 -0.24 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 0.42 -0.21 -0.15 0.43 -0.21 10 1 -0.20 -0.52 -0.26 -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 -- 83.87902 322.60748 390.88945 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) 1.03260 0.26848 0.22158 Rotational constants (GHZ): 21.51600 5.59423 4.61701 Zero-point vibrational energy 206186.3 (Joules/Mol) 49.27971 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.31 405.69 620.68 865.71 971.49 (Kelvin) 1317.10 1345.83 1399.98 1494.49 1503.73 1506.17 1635.77 1812.01 1850.29 1911.63 1943.13 2558.69 2574.63 3915.71 3918.66 3951.58 3960.30 4006.34 4015.02 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= 0.051316 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= 0.097768 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.167 69.617 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 7.859 Vibration 1 0.599 1.964 3.939 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 0.249157D-23 -23.603527 -54.349129 Total V=0 0.330146D+13 12.518706 28.825386 Vib (Bot) 0.433335D-35 -35.363176 -81.426722 Vib (Bot) 1 0.263909D+01 0.421454 0.970434 Vib (Bot) 2 0.681135D+00 -0.166767 -0.383994 Vib (Bot) 3 0.403459D+00 -0.394200 -0.907680 Vib (Bot) 4 0.247727D+00 -0.606026 -1.395427 Vib (V=0) 0.574191D+01 0.759057 1.747792 Vib (V=0) 1 0.318604D+01 0.503251 1.158778 Vib (V=0) 2 0.134495D+01 0.128707 0.296359 Vib (V=0) 3 0.114248D+01 0.057848 0.133201 Vib (V=0) 4 0.105800D+01 0.024487 0.056384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368161D+05 4.566037 10.513689 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019360 -0.000022526 0.000003779 2 6 -0.000029598 -0.000008835 0.000016077 3 6 0.000026255 -0.000011161 -0.000020204 4 6 -0.000017517 -0.000012817 -0.000013836 5 1 -0.000000541 0.000010744 -0.000002518 6 1 0.000001581 0.000013307 -0.000006745 7 1 0.000002168 0.000009135 0.000007453 8 1 0.000009816 0.000004259 0.000006264 9 1 -0.000008915 0.000005662 -0.000000940 10 1 -0.000002609 0.000012232 0.000010670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029598 RMS 0.000012937 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019719 RMS 0.000007937 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 0.14013 Eigenvalues --- 0.26894 0.26927 0.27508 0.27645 0.28096 Eigenvalues --- 0.28164 0.42693 0.77714 0.78878 Angle between quadratic step and forces= 35.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011581 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51984 -0.00001 0.00000 -0.00002 -0.00002 2.51982 R2 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R4 2.77931 0.00002 0.00000 0.00007 0.00007 2.77938 R5 2.06699 -0.00001 0.00000 -0.00007 -0.00007 2.06692 R6 2.51983 0.00000 0.00000 -0.00001 -0.00001 2.51982 R7 2.06700 -0.00002 0.00000 -0.00008 -0.00008 2.06692 R8 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04304 0.00000 0.00000 0.00002 0.00002 2.04305 A1 2.15116 0.00001 0.00000 0.00010 0.00010 2.15126 A2 2.15475 0.00001 0.00000 0.00008 0.00008 2.15483 A3 1.97725 -0.00001 0.00000 -0.00018 -0.00018 1.97708 A4 2.16689 -0.00001 0.00000 -0.00009 -0.00009 2.16680 A5 2.12011 0.00000 0.00000 0.00003 0.00003 2.12013 A6 1.99611 0.00001 0.00000 0.00006 0.00006 1.99617 A7 2.16689 -0.00001 0.00000 -0.00010 -0.00010 2.16680 A8 1.99612 0.00001 0.00000 0.00006 0.00006 1.99617 A9 2.12010 0.00000 0.00000 0.00004 0.00004 2.12013 A10 2.15116 0.00001 0.00000 0.00010 0.00010 2.15126 A11 2.15475 0.00001 0.00000 0.00008 0.00008 2.15483 A12 1.97725 -0.00001 0.00000 -0.00018 -0.00018 1.97708 D1 3.12886 0.00000 0.00000 0.00007 0.00007 3.12893 D2 0.00167 0.00000 0.00000 0.00007 0.00007 0.00174 D3 -0.00488 0.00000 0.00000 0.00004 0.00004 -0.00484 D4 -3.13207 0.00000 0.00000 0.00004 0.00004 -3.13203 D5 0.77798 0.00000 0.00000 -0.00001 -0.00001 0.77798 D6 -2.37700 0.00000 0.00000 -0.00010 -0.00010 -2.37710 D7 -2.37709 0.00000 0.00000 -0.00001 -0.00001 -2.37710 D8 0.75111 0.00000 0.00000 -0.00010 -0.00010 0.75101 D9 3.12901 0.00000 0.00000 -0.00008 -0.00008 3.12893 D10 -0.00492 0.00000 0.00000 0.00008 0.00008 -0.00484 D11 0.00172 0.00000 0.00000 0.00002 0.00002 0.00174 D12 -3.13222 0.00001 0.00000 0.00018 0.00018 -3.13203 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-8.596089D-09 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(1,9) 1.0811 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4707 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0938 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3334 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0938 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.2526 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.4579 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.2882 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1535 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.4731 -DE/DX = 0.0 ! ! A6 A(3,2,6) 114.3688 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1538 -DE/DX = 0.0 ! ! A8 A(2,3,10) 114.3691 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.4725 -DE/DX = 0.0 ! ! A10 A(3,4,7) 123.2525 -DE/DX = 0.0 ! ! A11 A(3,4,8) 123.458 -DE/DX = 0.0 ! ! A12 A(7,4,8) 113.2883 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.2707 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.0958 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -0.2796 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -179.4545 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 44.5752 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -136.192 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -136.1973 -DE/DX = 0.0 ! ! D8 D(6,2,3,10) 43.0355 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) 179.279 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -0.2821 -DE/DX = 0.0 ! ! D11 D(10,3,4,7) 0.0984 -DE/DX = 0.0 ! ! D12 D(10,3,4,8) -179.4627 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C4H6|AMS1015|07-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.53847012,0.47784123,-0.10221813|C,-0.7194442 6,-0.54319423,0.15224042|C,0.71944289,-0.54319649,-0.15222405|C,1.5384 7566,0.47782661,0.10223448|H,-2.59587171,0.45780712,0.11721845|H,-1.08 533815,-1.47012645,0.60316162|H,2.59585191,0.45782977,-0.11732536|H,1. 21325804,1.40446167,0.55436188|H,-1.21324772,1.40445957,-0.55437866|H, 1.08532264,-1.47009438,-0.60323426||Version=EM64W-G09RevD.01|State=1-A |HF=0.0464523|RMSD=8.459e-010|RMSF=1.294e-005|ZeroPoint=0.0785322|Ther mal=0.0834486|Dipole=-0.0000148,-0.056243,-0.0000802|DipoleDeriv=-0.50 7688,-0.011402,0.0050031,0.0561837,-0.3631217,-0.0013292,-0.0149771,0. 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FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 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 Wed Feb 07 12:50:15 2018.