Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8544. 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 31-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\Jmolbutadiene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,11=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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; 1/11=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 -1.53839 0.47785 -0.10223 H -1.21318 1.40446 -0.55443 H -2.5958 0.45802 0.11722 C -0.71946 -0.54324 0.15226 H -1.08539 -1.47012 0.60317 C 0.71946 -0.54324 -0.15226 H 1.08539 -1.47012 -0.60317 C 1.53839 0.47785 0.10223 H 2.5958 0.45802 -0.11722 H 1.21318 1.40446 0.55443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2781 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4625 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.258 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4748 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1483 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3724 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3724 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1482 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4748 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.2581 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.4624 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2782 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4523 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.2773 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0996 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.2746 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -136.1976 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 44.575 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 43.0299 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -136.1975 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 179.2744 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -0.2774 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 0.0996 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -179.4522 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.538392 0.477847 -0.102226 2 1 0 -1.213177 1.404455 -0.554432 3 1 0 -2.595797 0.458020 0.117221 4 6 0 -0.719458 -0.543241 0.152255 5 1 0 -1.085389 -1.470115 0.603173 6 6 0 0.719458 -0.543241 -0.152255 7 1 0 1.085390 -1.470116 -0.603172 8 6 0 1.538392 0.477848 0.102226 9 1 0 2.595797 0.458021 -0.117219 10 1 0 1.213175 1.404455 0.554431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081137 0.000000 3 H 1.080118 1.805130 0.000000 4 C 1.333429 2.129949 2.127063 0.000000 5 H 2.120697 3.101537 2.497035 1.093768 0.000000 6 C 2.478510 2.773147 3.473623 1.470784 2.165003 7 H 3.306016 3.680889 4.217560 2.165004 2.483455 8 C 3.083569 2.976732 4.134264 2.478510 3.306015 9 H 4.134264 3.949073 5.196885 3.473623 4.217559 10 H 2.976730 2.667726 3.949071 2.773145 3.680886 6 7 8 9 10 6 C 0.000000 7 H 1.093769 0.000000 8 C 1.333430 2.120698 0.000000 9 H 2.127064 2.497037 1.080118 0.000000 10 H 2.129949 3.101537 1.081136 1.805130 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 1.538392 -0.477847 -0.102226 2 1 0 1.213177 -1.404455 -0.554432 3 1 0 2.595797 -0.458021 0.117221 4 6 0 0.719458 0.543241 0.152255 5 1 0 1.085389 1.470115 0.603173 6 6 0 -0.719458 0.543241 -0.152255 7 1 0 -1.085390 1.470116 -0.603172 8 6 0 -1.538392 -0.477848 0.102226 9 1 0 -2.595797 -0.458021 -0.117219 10 1 0 -1.213175 -1.404455 0.554431 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5140966 5.5946073 4.6171980 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907139350154 -0.903000578359 -0.193179269642 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.292571771338 -2.654035827535 -1.047724765290 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.905345218000 -0.865533314404 0.221515461041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.359578693784 1.026576359503 0.287720126381 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.051088361911 2.778114262890 1.139831654769 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.359578474443 1.026576816843 -0.287720378344 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 H7 Shell 7 S 6 bf 16 - 16 -2.051089443108 2.778116842568 -1.139830017007 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 C8 Shell 8 SP 6 bf 17 - 20 -2.907139779890 -0.903001490172 0.193179017679 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.905345635133 -0.865533554054 -0.221511933552 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 -2.292569010641 -2.654035056353 1.047722623600 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 70.6105301473 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=887893. 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) = 0.464522441684E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -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 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= 30 RMS=2.34D-02 Max=8.51D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.35D-03 Max=1.52D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=3.03D-04 Max=1.56D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=4.90D-05 Max=2.57D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=7.60D-06 Max=2.72D-05 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.11D-06 Max=4.52D-06 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.56D-07 Max=7.14D-07 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.18D-08 Max=7.77D-08 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=2.94D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06360 0.15998 0.19574 0.21084 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 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36781 -0.47758 0.37312 -0.22776 0.04132 2 1PX -0.11686 0.02857 0.10602 -0.12951 0.34816 3 1PY 0.10338 -0.09706 -0.13105 0.29623 0.14091 4 1PZ 0.02203 -0.02765 -0.01883 0.11763 0.09463 5 2 H 1S 0.14536 -0.17416 0.22755 -0.26517 -0.14755 6 3 H 1S 0.12216 -0.21094 0.22886 -0.17465 0.25330 7 4 C 1S 0.50840 -0.32405 -0.28404 0.30965 -0.00227 8 1PX -0.05420 -0.22630 0.23244 0.14597 0.29116 9 1PY -0.08924 0.10313 -0.23132 0.13395 0.30507 10 1PZ -0.03971 0.01370 -0.01213 0.12954 0.11789 11 5 H 1S 0.18136 -0.13800 -0.19873 0.27755 0.26568 12 6 C 1S 0.50839 0.32405 -0.28404 -0.30965 -0.00227 13 1PX 0.05420 -0.22630 -0.23244 0.14597 -0.29116 14 1PY -0.08924 -0.10313 -0.23132 -0.13395 0.30507 15 1PZ 0.03971 0.01370 0.01213 0.12954 -0.11789 16 7 H 1S 0.18136 0.13800 -0.19873 -0.27755 0.26568 17 8 C 1S 0.36781 0.47758 0.37312 0.22776 0.04132 18 1PX 0.11686 0.02857 -0.10602 -0.12951 -0.34816 19 1PY 0.10338 0.09706 -0.13105 -0.29623 0.14091 20 1PZ -0.02203 -0.02765 0.01883 0.11763 -0.09463 21 9 H 1S 0.12216 0.21094 0.22886 0.17465 0.25330 22 10 H 1S 0.14536 0.17416 0.22755 0.26517 -0.14755 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S -0.01895 -0.01253 0.01538 0.00805 0.04585 2 1PX -0.15641 0.44844 0.19217 -0.31086 -0.14288 3 1PY 0.40270 -0.07143 0.38443 -0.11574 -0.06708 4 1PZ 0.16566 0.15123 0.08608 -0.12734 0.42740 5 2 H 1S -0.27100 -0.09250 -0.31053 0.21706 -0.04653 6 3 H 1S -0.09522 0.32548 0.17137 -0.27260 -0.01835 7 4 C 1S 0.00865 -0.05359 -0.08176 -0.05076 -0.02544 8 1PX 0.31053 -0.04403 0.06034 0.40071 -0.08553 9 1PY -0.30629 0.24134 -0.20672 0.14846 -0.32680 10 1PZ -0.00017 0.24779 -0.25007 0.11116 0.38975 11 5 H 1S -0.11288 0.17837 -0.25738 0.23391 -0.14544 12 6 C 1S 0.00865 0.05359 0.08176 -0.05076 0.02544 13 1PX -0.31053 -0.04403 0.06034 -0.40071 -0.08553 14 1PY -0.30628 -0.24135 0.20672 0.14846 0.32679 15 1PZ 0.00017 0.24779 -0.25007 -0.11116 0.38975 16 7 H 1S -0.11287 -0.17838 0.25738 0.23391 0.14544 17 8 C 1S -0.01895 0.01253 -0.01538 0.00805 -0.04585 18 1PX 0.15640 0.44844 0.19217 0.31086 -0.14288 19 1PY 0.40270 0.07143 -0.38443 -0.11574 0.06708 20 1PZ -0.16566 0.15122 0.08608 0.12734 0.42740 21 9 H 1S -0.09522 -0.32548 -0.17137 -0.27259 0.01835 22 10 H 1S -0.27100 0.09250 0.31053 0.21706 0.04653 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06360 0.15998 0.19574 1 1 C 1S 0.02270 -0.02398 -0.03303 0.00370 -0.08191 2 1PX 0.07056 -0.07670 0.10635 0.13602 0.01764 3 1PY 0.23478 -0.23122 0.13210 0.00093 -0.29746 4 1PZ -0.49373 0.48055 -0.40995 0.03068 -0.09042 5 2 H 1S -0.00857 -0.00158 -0.00259 0.09532 -0.25141 6 3 H 1S -0.01038 0.00734 0.01033 -0.21662 0.08777 7 4 C 1S -0.00548 0.00902 0.00689 -0.27190 -0.03601 8 1PX 0.07224 0.08607 -0.09145 0.57613 0.04524 9 1PY 0.11066 0.16872 -0.21618 0.02104 -0.35060 10 1PZ -0.41746 -0.41344 0.49318 0.12136 -0.20126 11 5 H 1S -0.06055 0.04697 0.06010 -0.05918 0.39830 12 6 C 1S -0.00548 -0.00902 0.00689 0.27190 -0.03601 13 1PX -0.07224 0.08607 0.09145 0.57613 -0.04524 14 1PY 0.11066 -0.16872 -0.21618 -0.02104 -0.35061 15 1PZ 0.41746 -0.41344 -0.49318 0.12136 0.20126 16 7 H 1S -0.06055 -0.04697 0.06010 0.05918 0.39830 17 8 C 1S 0.02270 0.02398 -0.03303 -0.00370 -0.08191 18 1PX -0.07056 -0.07670 -0.10635 0.13602 -0.01764 19 1PY 0.23478 0.23122 0.13210 -0.00093 -0.29746 20 1PZ 0.49373 0.48055 0.40994 0.03068 0.09042 21 9 H 1S -0.01038 -0.00734 0.01033 0.21662 0.08777 22 10 H 1S -0.00857 0.00158 -0.00259 -0.09532 -0.25141 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 0.07950 0.19042 -0.09230 -0.17749 0.40738 2 1PX -0.07982 -0.22668 0.44252 -0.37063 0.11921 3 1PY -0.18250 0.36092 -0.12673 -0.07865 0.09181 4 1PZ -0.10779 0.11594 0.04471 -0.10391 0.05645 5 2 H 1S -0.30248 0.13355 0.13414 -0.08337 -0.15140 6 3 H 1S 0.04512 0.02366 -0.34985 0.45972 -0.39274 7 4 C 1S -0.24519 -0.39084 0.26638 -0.04281 -0.23185 8 1PX 0.04803 -0.15176 0.17599 0.22243 -0.20498 9 1PY -0.29873 0.22522 -0.14658 0.12027 0.03925 10 1PZ -0.07868 0.03272 -0.04455 0.08822 -0.00858 11 5 H 1S 0.43703 0.15051 -0.10875 -0.14942 0.18339 12 6 C 1S 0.24519 0.39085 0.26636 0.04283 -0.23185 13 1PX 0.04803 -0.15177 -0.17598 0.22241 0.20500 14 1PY 0.29874 -0.22523 -0.14656 -0.12027 0.03924 15 1PZ -0.07868 0.03272 0.04455 0.08821 0.00859 16 7 H 1S -0.43703 -0.15051 -0.10874 0.14941 0.18341 17 8 C 1S -0.07949 -0.19043 -0.09229 0.17746 0.40739 18 1PX -0.07982 -0.22670 -0.44251 -0.37062 -0.11924 19 1PY 0.18250 -0.36093 -0.12672 0.07864 0.09182 20 1PZ -0.10778 0.11594 -0.04471 -0.10391 -0.05646 21 9 H 1S -0.04512 -0.02367 -0.34984 -0.45969 -0.39278 22 10 H 1S 0.30248 -0.13355 0.13414 0.08339 -0.15139 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20141 0.37799 2 1PX 0.07843 -0.06679 3 1PY 0.30195 -0.14906 4 1PZ 0.14615 -0.06872 5 2 H 1S 0.42493 -0.40844 6 3 H 1S 0.02442 -0.16868 7 4 C 1S -0.17921 0.01338 8 1PX -0.11240 -0.02091 9 1PY -0.15712 0.28338 10 1PZ -0.10937 0.08054 11 5 H 1S 0.27963 -0.20742 12 6 C 1S -0.17921 -0.01338 13 1PX 0.11240 -0.02091 14 1PY -0.15711 -0.28338 15 1PZ 0.10936 0.08054 16 7 H 1S 0.27963 0.20742 17 8 C 1S -0.20141 -0.37800 18 1PX -0.07844 -0.06679 19 1PY 0.30195 0.14906 20 1PZ -0.14615 -0.06872 21 9 H 1S 0.02441 0.16868 22 10 H 1S 0.42492 0.40845 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09644 3 1PY -0.05134 0.04587 1.06593 4 1PZ -0.00989 0.02896 0.02952 1.04955 5 2 H 1S 0.55356 -0.27013 -0.68630 -0.34066 0.84622 6 3 H 1S 0.55679 0.79037 0.04339 0.17566 -0.00047 7 4 C 1S 0.32541 -0.32349 0.38964 0.09261 0.00428 8 1PX 0.30038 -0.11398 0.39577 -0.05572 -0.01144 9 1PY -0.39593 0.40495 -0.19118 -0.40217 0.01451 10 1PZ -0.09593 -0.05719 -0.39956 0.79964 0.00338 11 5 H 1S -0.00798 0.00465 -0.02167 -0.01317 0.08890 12 6 C 1S -0.00453 0.01840 0.00050 0.01514 -0.01915 13 1PX -0.01081 0.02878 -0.00663 -0.00265 -0.02848 14 1PY 0.00786 0.00177 -0.01070 0.03009 0.00013 15 1PZ -0.00458 0.02115 -0.01217 -0.01011 -0.00392 16 7 H 1S 0.03270 -0.04104 0.00360 0.07034 0.00638 17 8 C 1S -0.01061 0.01277 0.01819 -0.03163 0.00229 18 1PX -0.01277 0.00768 -0.00471 0.00010 0.00958 19 1PY 0.01819 0.00471 0.04768 -0.09508 -0.00111 20 1PZ 0.03163 0.00010 0.09508 -0.13934 -0.00728 21 9 H 1S 0.00386 -0.00206 -0.00700 0.01000 -0.00279 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 0.01503 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX 0.00119 0.01169 0.97876 9 1PY 0.00991 0.05837 0.02667 1.03798 10 1PZ 0.00282 0.02512 0.00894 0.03115 0.99012 11 5 H 1S -0.02232 0.56275 0.27288 0.68033 0.32755 12 6 C 1S 0.05261 0.26147 -0.46085 -0.02298 -0.10658 13 1PX 0.07809 0.46085 -0.63710 -0.02241 -0.18303 14 1PY -0.00600 -0.02298 0.02241 0.09257 0.01956 15 1PZ 0.01770 0.10658 -0.18303 -0.01956 0.18111 16 7 H 1S -0.01135 -0.02064 0.02969 0.01341 -0.01622 17 8 C 1S 0.00386 -0.00453 0.01081 0.00786 0.00458 18 1PX 0.00206 -0.01840 0.02878 -0.00177 0.02115 19 1PY -0.00700 0.00050 0.00663 -0.01070 0.01217 20 1PZ -0.01000 -0.01514 -0.00265 -0.03009 -0.01011 21 9 H 1S 0.00861 0.05261 -0.07809 -0.00600 -0.01770 22 10 H 1S -0.00279 -0.01915 0.02848 0.00013 0.00392 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10586 13 1PX -0.02969 -0.01169 0.97876 14 1PY 0.01341 0.05837 -0.02667 1.03798 15 1PZ 0.01622 -0.02512 0.00894 -0.03115 0.99012 16 7 H 1S -0.00239 0.56275 -0.27288 0.68033 -0.32755 17 8 C 1S 0.03270 0.32541 -0.30038 -0.39593 0.09593 18 1PX 0.04104 0.32349 -0.11398 -0.40495 -0.05719 19 1PY 0.00360 0.38964 -0.39577 -0.19118 0.39956 20 1PZ -0.07034 -0.09261 -0.05572 0.40217 0.79964 21 9 H 1S -0.01135 -0.01424 -0.00119 0.00991 -0.00282 22 10 H 1S 0.00638 0.00428 0.01144 0.01451 -0.00338 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.00465 -0.03933 1.09644 19 1PY -0.02167 -0.05134 -0.04587 1.06593 20 1PZ 0.01317 0.00989 0.02896 -0.02952 1.04955 21 9 H 1S -0.02232 0.55679 -0.79037 0.04339 -0.17566 22 10 H 1S 0.08890 0.55356 0.27013 -0.68630 0.34066 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04955 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03798 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04955 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09644 3 1PY 1.06593 4 1PZ 1.04955 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03798 10 1PZ 0.99012 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99012 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09644 19 1PY 1.06593 20 1PZ 1.04955 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331126 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846221 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112718 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858773 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112718 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858772 0.000000 0.000000 0.000000 8 C 0.000000 4.331126 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.331126 2 H 0.153779 3 H 0.148838 4 C -0.112718 5 H 0.141227 6 C -0.112718 7 H 0.141228 8 C -0.331126 9 H 0.148838 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028510 4 C 0.028510 6 C 0.028510 8 C -0.028510 APT charges: 1 1 C -0.331126 2 H 0.153779 3 H 0.148838 4 C -0.112718 5 H 0.141227 6 C -0.112718 7 H 0.141228 8 C -0.331126 9 H 0.148838 10 H 0.153779 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028510 4 C 0.028510 6 C 0.028510 8 C -0.028510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061053014734D+01 E-N=-1.143415137139D+02 KE=-1.311230353217D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034306 -1.013616 2 O -0.942008 -0.919937 3 O -0.802819 -0.789241 4 O -0.683119 -0.673576 5 O -0.614227 -0.577712 6 O -0.544816 -0.475385 7 O -0.536711 -0.498300 8 O -0.471846 -0.460858 9 O -0.434987 -0.423350 10 O -0.413330 -0.383750 11 O -0.358999 -0.340428 12 V 0.019436 -0.241452 13 V 0.063595 -0.213470 14 V 0.159981 -0.164500 15 V 0.195744 -0.190145 16 V 0.210839 -0.215675 17 V 0.214464 -0.145237 18 V 0.217529 -0.160813 19 V 0.232870 -0.178395 20 V 0.233339 -0.205550 21 V 0.235897 -0.192303 22 V 0.242625 -0.195010 Total kinetic energy from orbitals=-1.311230353217D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 30.369 0.000 29.170 -1.595 0.000 7.187 Calling FoFJK, ICntrl= 100147 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 -0.000000217 0.000000116 0.000000075 2 1 -0.000000003 -0.000000052 -0.000000004 3 1 -0.000000004 0.000000045 -0.000000042 4 6 -0.000000002 0.000000187 -0.000000214 5 1 -0.000000135 -0.000000306 0.000000159 6 6 0.000000809 0.000000552 0.000000222 7 1 -0.000000013 0.000000082 0.000000001 8 6 -0.000000561 -0.000000970 -0.000000276 9 1 0.000000129 0.000000055 -0.000000039 10 1 -0.000000003 0.000000291 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000970 RMS 0.000000303 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000783 RMS 0.000000185 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13355 0.14015 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42687 0.77717 0.78881 RFO step: Lambda= 0.00000000D+00 EMin= 9.17805907D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R2 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R4 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R6 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R7 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 A1 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 A2 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A3 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A4 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A5 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A6 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A7 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A8 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A9 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 D1 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 D2 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D3 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D4 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D5 -2.37710 0.00000 0.00000 0.00000 0.00000 -2.37710 D6 0.77798 0.00000 0.00000 0.00000 0.00000 0.77798 D7 0.75101 0.00000 0.00000 0.00000 0.00000 0.75101 D8 -2.37710 0.00000 0.00000 0.00000 0.00000 -2.37710 D9 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D10 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D11 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D12 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.610510D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2781 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4625 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.258 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4748 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1483 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3724 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3724 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1482 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4748 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2581 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4624 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2782 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4523 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2773 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0996 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2746 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1976 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.575 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0299 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.1975 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.2744 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -0.2774 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0996 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.4522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538392 0.477847 -0.102226 2 1 0 -1.213177 1.404455 -0.554432 3 1 0 -2.595797 0.458020 0.117221 4 6 0 -0.719458 -0.543241 0.152255 5 1 0 -1.085389 -1.470115 0.603173 6 6 0 0.719458 -0.543241 -0.152255 7 1 0 1.085390 -1.470116 -0.603172 8 6 0 1.538392 0.477848 0.102226 9 1 0 2.595797 0.458021 -0.117219 10 1 0 1.213175 1.404455 0.554431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081137 0.000000 3 H 1.080118 1.805130 0.000000 4 C 1.333429 2.129949 2.127063 0.000000 5 H 2.120697 3.101537 2.497035 1.093768 0.000000 6 C 2.478510 2.773147 3.473623 1.470784 2.165003 7 H 3.306016 3.680889 4.217560 2.165004 2.483455 8 C 3.083569 2.976732 4.134264 2.478510 3.306015 9 H 4.134264 3.949073 5.196885 3.473623 4.217559 10 H 2.976730 2.667726 3.949071 2.773145 3.680886 6 7 8 9 10 6 C 0.000000 7 H 1.093769 0.000000 8 C 1.333430 2.120698 0.000000 9 H 2.127064 2.497037 1.080118 0.000000 10 H 2.129949 3.101537 1.081136 1.805130 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 1.538392 -0.477847 -0.102226 2 1 0 1.213177 -1.404455 -0.554432 3 1 0 2.595797 -0.458021 0.117221 4 6 0 0.719458 0.543241 0.152255 5 1 0 1.085389 1.470115 0.603173 6 6 0 -0.719458 0.543241 -0.152255 7 1 0 -1.085390 1.470116 -0.603172 8 6 0 -1.538392 -0.477848 0.102226 9 1 0 -2.595797 -0.458021 -0.117219 10 1 0 -1.213175 -1.404455 0.554431 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5140966 5.5946073 4.6171980 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C4H6|JA1915|31-Oct-2017|0 ||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|C,-1.538392,0.477847, -0.102226|H,-1.213177,1.404455,-0.554432|H,-2.595797,0.45802,0.117221| C,-0.719458,-0.543241,0.152255|H,-1.085389,-1.470115,0.603173|C,0.7194 58,-0.543241,-0.152255|H,1.08539,-1.470116,-0.603172|C,1.538392,0.4778 48,0.102226|H,2.595797,0.458021,-0.117219|H,1.213175,1.404455,0.554431 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464522|RMSD=4.812e-009|RMSF =3.032e-007|Dipole=-0.0000005,-0.0561518,0.0000005|Polar=0.,0.,0.,0.,0 .,0.|PG=C01 [X(C4H6)]||@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 15:13:28 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Jmolbutadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.538392,0.477847,-0.102226 H,0,-1.213177,1.404455,-0.554432 H,0,-2.595797,0.45802,0.117221 C,0,-0.719458,-0.543241,0.152255 H,0,-1.085389,-1.470115,0.603173 C,0,0.719458,-0.543241,-0.152255 H,0,1.08539,-1.470116,-0.603172 C,0,1.538392,0.477848,0.102226 H,0,2.595797,0.458021,-0.117219 H,0,1.213175,1.404455,0.554431 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2781 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4625 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.258 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4748 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1483 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3724 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3724 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1482 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4748 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.2581 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.4624 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2782 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4523 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.2773 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0996 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.2746 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -136.1976 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 44.575 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 43.0299 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -136.1975 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 179.2744 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -0.2774 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 0.0996 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -179.4522 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 -1.538392 0.477847 -0.102226 2 1 0 -1.213177 1.404455 -0.554432 3 1 0 -2.595797 0.458020 0.117221 4 6 0 -0.719458 -0.543241 0.152255 5 1 0 -1.085389 -1.470115 0.603173 6 6 0 0.719458 -0.543241 -0.152255 7 1 0 1.085390 -1.470116 -0.603172 8 6 0 1.538392 0.477848 0.102226 9 1 0 2.595797 0.458021 -0.117219 10 1 0 1.213175 1.404455 0.554431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081137 0.000000 3 H 1.080118 1.805130 0.000000 4 C 1.333429 2.129949 2.127063 0.000000 5 H 2.120697 3.101537 2.497035 1.093768 0.000000 6 C 2.478510 2.773147 3.473623 1.470784 2.165003 7 H 3.306016 3.680889 4.217560 2.165004 2.483455 8 C 3.083569 2.976732 4.134264 2.478510 3.306015 9 H 4.134264 3.949073 5.196885 3.473623 4.217559 10 H 2.976730 2.667726 3.949071 2.773145 3.680886 6 7 8 9 10 6 C 0.000000 7 H 1.093769 0.000000 8 C 1.333430 2.120698 0.000000 9 H 2.127064 2.497037 1.080118 0.000000 10 H 2.129949 3.101537 1.081136 1.805130 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 1.538392 -0.477847 -0.102226 2 1 0 1.213177 -1.404455 -0.554432 3 1 0 2.595797 -0.458021 0.117221 4 6 0 0.719458 0.543241 0.152255 5 1 0 1.085389 1.470115 0.603173 6 6 0 -0.719458 0.543241 -0.152255 7 1 0 -1.085390 1.470116 -0.603172 8 6 0 -1.538392 -0.477848 0.102226 9 1 0 -2.595797 -0.458021 -0.117219 10 1 0 -1.213175 -1.404455 0.554431 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5140966 5.5946073 4.6171980 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907139350154 -0.903000578359 -0.193179269642 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.292571771338 -2.654035827535 -1.047724765290 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.905345218000 -0.865533314404 0.221515461041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.359578693784 1.026576359503 0.287720126381 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.051088361911 2.778114262890 1.139831654769 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.359578474443 1.026576816843 -0.287720378344 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 H7 Shell 7 S 6 bf 16 - 16 -2.051089443108 2.778116842568 -1.139830017007 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 C8 Shell 8 SP 6 bf 17 - 20 -2.907139779890 -0.903001490172 0.193179017679 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.905345635133 -0.865533554054 -0.221511933552 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 -2.292569010641 -2.654035056353 1.047722623600 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 70.6105301473 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: "\\icnas3.cc.ic.ac.uk\ja1915\Jmolbutadiene.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=887893. 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) = 0.464522441683E-01 A.U. after 2 cycles NFock= 1 Conv=0.54D-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=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-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 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06360 0.15998 0.19574 0.21084 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 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36781 -0.47758 0.37312 -0.22776 0.04132 2 1PX -0.11686 0.02857 0.10602 -0.12951 0.34816 3 1PY 0.10338 -0.09706 -0.13105 0.29623 0.14091 4 1PZ 0.02203 -0.02765 -0.01883 0.11763 0.09463 5 2 H 1S 0.14536 -0.17416 0.22755 -0.26517 -0.14755 6 3 H 1S 0.12216 -0.21094 0.22886 -0.17465 0.25330 7 4 C 1S 0.50840 -0.32405 -0.28404 0.30965 -0.00227 8 1PX -0.05420 -0.22630 0.23244 0.14597 0.29116 9 1PY -0.08924 0.10313 -0.23132 0.13395 0.30507 10 1PZ -0.03971 0.01370 -0.01213 0.12954 0.11789 11 5 H 1S 0.18136 -0.13800 -0.19873 0.27755 0.26568 12 6 C 1S 0.50839 0.32405 -0.28404 -0.30965 -0.00227 13 1PX 0.05420 -0.22630 -0.23244 0.14597 -0.29116 14 1PY -0.08924 -0.10313 -0.23132 -0.13395 0.30507 15 1PZ 0.03971 0.01370 0.01213 0.12954 -0.11789 16 7 H 1S 0.18136 0.13800 -0.19873 -0.27755 0.26568 17 8 C 1S 0.36781 0.47758 0.37312 0.22776 0.04132 18 1PX 0.11686 0.02857 -0.10602 -0.12951 -0.34816 19 1PY 0.10338 0.09706 -0.13105 -0.29623 0.14091 20 1PZ -0.02203 -0.02765 0.01883 0.11763 -0.09463 21 9 H 1S 0.12216 0.21094 0.22886 0.17465 0.25330 22 10 H 1S 0.14536 0.17416 0.22755 0.26517 -0.14755 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47185 -0.43499 -0.41333 1 1 C 1S -0.01895 -0.01253 0.01538 0.00805 0.04585 2 1PX -0.15641 0.44844 0.19217 -0.31086 -0.14288 3 1PY 0.40270 -0.07143 0.38443 -0.11574 -0.06708 4 1PZ 0.16566 0.15123 0.08608 -0.12734 0.42740 5 2 H 1S -0.27100 -0.09250 -0.31053 0.21706 -0.04653 6 3 H 1S -0.09522 0.32548 0.17137 -0.27260 -0.01835 7 4 C 1S 0.00865 -0.05359 -0.08176 -0.05076 -0.02544 8 1PX 0.31053 -0.04403 0.06034 0.40071 -0.08553 9 1PY -0.30629 0.24134 -0.20672 0.14846 -0.32680 10 1PZ -0.00017 0.24779 -0.25007 0.11116 0.38975 11 5 H 1S -0.11288 0.17837 -0.25738 0.23391 -0.14544 12 6 C 1S 0.00865 0.05359 0.08176 -0.05076 0.02544 13 1PX -0.31053 -0.04403 0.06034 -0.40071 -0.08553 14 1PY -0.30628 -0.24135 0.20672 0.14846 0.32679 15 1PZ 0.00017 0.24779 -0.25007 -0.11116 0.38975 16 7 H 1S -0.11287 -0.17838 0.25738 0.23391 0.14544 17 8 C 1S -0.01895 0.01253 -0.01538 0.00805 -0.04585 18 1PX 0.15640 0.44844 0.19217 0.31086 -0.14288 19 1PY 0.40270 0.07143 -0.38443 -0.11574 0.06708 20 1PZ -0.16566 0.15122 0.08608 0.12734 0.42740 21 9 H 1S -0.09522 -0.32548 -0.17137 -0.27259 0.01835 22 10 H 1S -0.27100 0.09250 0.31053 0.21706 0.04653 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06360 0.15998 0.19574 1 1 C 1S 0.02270 -0.02398 -0.03303 0.00370 -0.08191 2 1PX 0.07056 -0.07670 0.10635 0.13602 0.01764 3 1PY 0.23478 -0.23122 0.13210 0.00093 -0.29746 4 1PZ -0.49373 0.48055 -0.40995 0.03068 -0.09042 5 2 H 1S -0.00857 -0.00158 -0.00259 0.09532 -0.25141 6 3 H 1S -0.01038 0.00734 0.01033 -0.21662 0.08777 7 4 C 1S -0.00548 0.00902 0.00689 -0.27190 -0.03601 8 1PX 0.07224 0.08607 -0.09145 0.57613 0.04524 9 1PY 0.11066 0.16872 -0.21618 0.02104 -0.35060 10 1PZ -0.41746 -0.41344 0.49318 0.12136 -0.20126 11 5 H 1S -0.06055 0.04697 0.06010 -0.05918 0.39830 12 6 C 1S -0.00548 -0.00902 0.00689 0.27190 -0.03601 13 1PX -0.07224 0.08607 0.09145 0.57613 -0.04524 14 1PY 0.11066 -0.16872 -0.21618 -0.02104 -0.35061 15 1PZ 0.41746 -0.41344 -0.49318 0.12136 0.20126 16 7 H 1S -0.06055 -0.04697 0.06010 0.05918 0.39830 17 8 C 1S 0.02270 0.02398 -0.03303 -0.00370 -0.08191 18 1PX -0.07056 -0.07670 -0.10635 0.13602 -0.01764 19 1PY 0.23478 0.23122 0.13210 -0.00093 -0.29746 20 1PZ 0.49373 0.48055 0.40994 0.03068 0.09042 21 9 H 1S -0.01038 -0.00734 0.01033 0.21662 0.08777 22 10 H 1S -0.00857 0.00158 -0.00259 -0.09532 -0.25141 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 0.07950 0.19042 -0.09230 -0.17749 0.40738 2 1PX -0.07982 -0.22668 0.44252 -0.37063 0.11921 3 1PY -0.18250 0.36092 -0.12673 -0.07865 0.09181 4 1PZ -0.10779 0.11594 0.04471 -0.10391 0.05645 5 2 H 1S -0.30248 0.13355 0.13414 -0.08338 -0.15140 6 3 H 1S 0.04512 0.02366 -0.34985 0.45972 -0.39274 7 4 C 1S -0.24519 -0.39084 0.26638 -0.04281 -0.23185 8 1PX 0.04803 -0.15176 0.17599 0.22243 -0.20498 9 1PY -0.29873 0.22522 -0.14658 0.12027 0.03925 10 1PZ -0.07868 0.03272 -0.04455 0.08822 -0.00858 11 5 H 1S 0.43703 0.15051 -0.10875 -0.14942 0.18339 12 6 C 1S 0.24519 0.39086 0.26636 0.04283 -0.23185 13 1PX 0.04803 -0.15177 -0.17598 0.22241 0.20500 14 1PY 0.29874 -0.22523 -0.14656 -0.12027 0.03924 15 1PZ -0.07868 0.03272 0.04455 0.08821 0.00859 16 7 H 1S -0.43703 -0.15051 -0.10874 0.14941 0.18341 17 8 C 1S -0.07949 -0.19043 -0.09229 0.17746 0.40739 18 1PX -0.07982 -0.22670 -0.44251 -0.37062 -0.11924 19 1PY 0.18250 -0.36093 -0.12672 0.07864 0.09182 20 1PZ -0.10778 0.11594 -0.04471 -0.10391 -0.05646 21 9 H 1S -0.04512 -0.02367 -0.34984 -0.45969 -0.39278 22 10 H 1S 0.30248 -0.13355 0.13414 0.08339 -0.15139 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20141 0.37799 2 1PX 0.07843 -0.06679 3 1PY 0.30195 -0.14906 4 1PZ 0.14615 -0.06872 5 2 H 1S 0.42493 -0.40844 6 3 H 1S 0.02442 -0.16868 7 4 C 1S -0.17921 0.01338 8 1PX -0.11240 -0.02091 9 1PY -0.15712 0.28338 10 1PZ -0.10937 0.08054 11 5 H 1S 0.27963 -0.20742 12 6 C 1S -0.17921 -0.01338 13 1PX 0.11240 -0.02091 14 1PY -0.15711 -0.28338 15 1PZ 0.10936 0.08054 16 7 H 1S 0.27963 0.20742 17 8 C 1S -0.20141 -0.37800 18 1PX -0.07844 -0.06679 19 1PY 0.30195 0.14906 20 1PZ -0.14615 -0.06872 21 9 H 1S 0.02441 0.16868 22 10 H 1S 0.42492 0.40845 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09644 3 1PY -0.05134 0.04587 1.06593 4 1PZ -0.00989 0.02896 0.02952 1.04955 5 2 H 1S 0.55356 -0.27013 -0.68630 -0.34066 0.84622 6 3 H 1S 0.55679 0.79037 0.04339 0.17566 -0.00047 7 4 C 1S 0.32541 -0.32349 0.38964 0.09261 0.00428 8 1PX 0.30038 -0.11398 0.39577 -0.05572 -0.01144 9 1PY -0.39593 0.40495 -0.19118 -0.40217 0.01451 10 1PZ -0.09593 -0.05719 -0.39956 0.79964 0.00338 11 5 H 1S -0.00798 0.00465 -0.02167 -0.01317 0.08890 12 6 C 1S -0.00453 0.01840 0.00050 0.01514 -0.01915 13 1PX -0.01081 0.02878 -0.00663 -0.00265 -0.02848 14 1PY 0.00786 0.00177 -0.01070 0.03009 0.00013 15 1PZ -0.00458 0.02115 -0.01217 -0.01011 -0.00392 16 7 H 1S 0.03270 -0.04104 0.00360 0.07034 0.00638 17 8 C 1S -0.01061 0.01277 0.01819 -0.03163 0.00229 18 1PX -0.01277 0.00768 -0.00471 0.00010 0.00958 19 1PY 0.01819 0.00471 0.04768 -0.09508 -0.00111 20 1PZ 0.03163 0.00010 0.09508 -0.13934 -0.00728 21 9 H 1S 0.00386 -0.00206 -0.00700 0.01000 -0.00279 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 0.01503 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX 0.00119 0.01169 0.97876 9 1PY 0.00991 0.05837 0.02667 1.03798 10 1PZ 0.00282 0.02512 0.00894 0.03115 0.99012 11 5 H 1S -0.02232 0.56275 0.27288 0.68033 0.32755 12 6 C 1S 0.05261 0.26147 -0.46085 -0.02298 -0.10658 13 1PX 0.07809 0.46085 -0.63710 -0.02241 -0.18303 14 1PY -0.00600 -0.02298 0.02241 0.09257 0.01956 15 1PZ 0.01770 0.10658 -0.18303 -0.01956 0.18111 16 7 H 1S -0.01135 -0.02064 0.02969 0.01341 -0.01622 17 8 C 1S 0.00386 -0.00453 0.01081 0.00786 0.00458 18 1PX 0.00206 -0.01840 0.02878 -0.00177 0.02115 19 1PY -0.00700 0.00050 0.00663 -0.01070 0.01217 20 1PZ -0.01000 -0.01514 -0.00265 -0.03009 -0.01011 21 9 H 1S 0.00861 0.05261 -0.07809 -0.00600 -0.01770 22 10 H 1S -0.00279 -0.01915 0.02848 0.00013 0.00392 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10586 13 1PX -0.02969 -0.01169 0.97876 14 1PY 0.01341 0.05837 -0.02667 1.03798 15 1PZ 0.01622 -0.02512 0.00894 -0.03115 0.99012 16 7 H 1S -0.00239 0.56275 -0.27288 0.68033 -0.32755 17 8 C 1S 0.03270 0.32541 -0.30038 -0.39593 0.09593 18 1PX 0.04104 0.32349 -0.11398 -0.40495 -0.05719 19 1PY 0.00360 0.38964 -0.39577 -0.19118 0.39956 20 1PZ -0.07034 -0.09261 -0.05572 0.40217 0.79964 21 9 H 1S -0.01135 -0.01424 -0.00119 0.00991 -0.00282 22 10 H 1S 0.00638 0.00428 0.01144 0.01451 -0.00338 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.00465 -0.03933 1.09644 19 1PY -0.02167 -0.05134 -0.04587 1.06593 20 1PZ 0.01317 0.00989 0.02896 -0.02952 1.04955 21 9 H 1S -0.02232 0.55679 -0.79037 0.04339 -0.17566 22 10 H 1S 0.08890 0.55356 0.27013 -0.68630 0.34066 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04955 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03798 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04955 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 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09644 3 1PY 1.06593 4 1PZ 1.04955 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03798 10 1PZ 0.99012 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99012 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09644 19 1PY 1.06593 20 1PZ 1.04955 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331126 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846221 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112718 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858773 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112718 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858772 0.000000 0.000000 0.000000 8 C 0.000000 4.331126 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.331126 2 H 0.153779 3 H 0.148838 4 C -0.112718 5 H 0.141227 6 C -0.112718 7 H 0.141228 8 C -0.331126 9 H 0.148838 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028510 4 C 0.028510 6 C 0.028510 8 C -0.028510 APT charges: 1 1 C -0.427442 2 H 0.168149 3 H 0.195532 4 C -0.085377 5 H 0.149129 6 C -0.085377 7 H 0.149129 8 C -0.427442 9 H 0.195532 10 H 0.168149 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063760 4 C 0.063752 6 C 0.063752 8 C -0.063761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061053014734D+01 E-N=-1.143415137107D+02 KE=-1.311230353321D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034306 -1.013616 2 O -0.942008 -0.919937 3 O -0.802819 -0.789241 4 O -0.683119 -0.673576 5 O -0.614227 -0.577712 6 O -0.544816 -0.475385 7 O -0.536711 -0.498300 8 O -0.471846 -0.460858 9 O -0.434987 -0.423350 10 O -0.413330 -0.383750 11 O -0.358999 -0.340428 12 V 0.019436 -0.241452 13 V 0.063595 -0.213470 14 V 0.159981 -0.164500 15 V 0.195744 -0.190145 16 V 0.210839 -0.215674 17 V 0.214464 -0.145237 18 V 0.217529 -0.160813 19 V 0.232870 -0.178395 20 V 0.233339 -0.205550 21 V 0.235897 -0.192303 22 V 0.242625 -0.195010 Total kinetic energy from orbitals=-1.311230353321D+01 Exact polarizability: 50.205 0.000 36.605 -3.204 0.000 11.226 Approx polarizability: 30.369 0.000 29.170 -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 --- -2.1079 -0.5164 -0.1404 0.5053 1.1611 3.0640 Low frequencies --- 77.9390 281.9646 431.3560 Diagonal vibrational polarizability: 1.8277267 2.9957972 5.6199776 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 -- 77.9390 281.9646 431.3560 Red. masses -- 1.6802 2.2352 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7312 7.4255 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 1 -0.17 -0.18 0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 3 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 4 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 5 1 0.15 0.17 -0.44 -0.03 0.04 -0.24 -0.12 -0.16 0.20 6 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 7 1 -0.15 0.17 0.44 0.03 0.04 0.24 -0.12 0.16 0.20 8 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 9 1 0.04 -0.05 0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 10 1 0.17 -0.18 -0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 4 5 6 A A A Frequencies -- 601.6909 675.2119 915.3999 Red. masses -- 1.7109 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8404 0.5698 5.0020 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 1 -0.27 0.24 -0.28 -0.15 -0.12 0.36 -0.36 0.16 -0.02 3 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 0.14 -0.52 -0.16 4 6 0.09 0.14 -0.02 -0.03 -0.02 0.11 0.08 0.01 0.02 5 1 -0.02 0.12 0.07 -0.08 0.01 0.08 -0.02 0.06 -0.03 6 6 0.09 -0.14 -0.02 0.03 -0.02 -0.11 -0.08 0.01 -0.02 7 1 -0.02 -0.12 0.07 0.08 0.01 -0.08 0.02 0.06 0.03 8 6 -0.05 -0.03 0.02 0.02 0.02 0.00 -0.12 0.01 -0.03 9 1 -0.11 0.38 0.29 -0.08 0.17 0.52 -0.14 -0.52 0.16 10 1 -0.27 -0.24 -0.28 0.15 -0.12 -0.36 0.36 0.16 0.02 7 8 9 A A A Frequencies -- 935.3401 972.9753 1038.6911 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9891 4.7880 38.7336 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 1 0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 3 1 -0.06 0.03 0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 4 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 0.07 0.08 0.00 5 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 6 6 -0.01 0.02 0.07 -0.05 0.05 0.11 0.07 -0.08 0.00 7 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 8 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 9 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 10 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 10 11 12 A A A Frequencies -- 1045.1659 1046.8631 1136.8693 Red. masses -- 1.3422 1.3380 1.6113 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0917 134.8265 0.0672 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 1 0.09 0.19 -0.46 -0.13 -0.18 0.46 0.27 -0.12 0.00 3 1 0.09 0.18 -0.43 -0.08 -0.21 0.42 0.04 0.04 -0.01 4 6 0.00 0.01 -0.03 -0.01 -0.02 0.03 0.11 0.06 0.09 5 1 0.02 0.00 -0.02 -0.02 -0.02 0.04 0.61 -0.11 0.00 6 6 0.00 0.01 0.03 -0.01 0.02 0.03 -0.11 0.06 -0.09 7 1 -0.02 0.00 0.02 -0.02 0.02 0.04 -0.61 -0.11 0.00 8 6 0.02 -0.04 -0.11 0.03 -0.05 -0.10 -0.02 -0.05 0.02 9 1 -0.09 0.18 0.43 -0.08 0.21 0.42 -0.04 0.04 0.01 10 1 -0.09 0.19 0.46 -0.13 0.18 0.46 -0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.3611 1285.9660 1328.6426 Red. masses -- 1.1426 1.3861 1.0874 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3136 0.2117 10.9206 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 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 3 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 4 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 5 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 6 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 7 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 8 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 9 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 10 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 16 17 18 A A A Frequencies -- 1350.5188 1778.4146 1789.4477 Red. masses -- 1.2725 8.4041 9.0933 Frc consts -- 1.3675 15.6606 17.1558 IR Inten -- 24.4818 2.3340 0.9385 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 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 3 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 4 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 5 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 6 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.37 0.28 -0.05 7 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 8 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 9 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 10 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 19 20 21 A A A Frequencies -- 2721.5655 2723.6033 2746.5551 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8128 IR Inten -- 34.3589 0.0500 73.6375 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 1 -0.11 -0.38 -0.18 0.11 0.39 0.18 -0.05 -0.21 -0.10 3 1 -0.39 0.02 -0.07 0.42 -0.02 0.08 -0.29 0.01 -0.05 4 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 0.04 0.02 5 1 0.13 0.33 0.16 -0.12 -0.29 -0.14 -0.19 -0.50 -0.24 6 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 7 1 0.13 -0.33 0.16 0.12 -0.29 0.14 -0.19 0.50 -0.24 8 6 0.04 -0.03 0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 9 1 -0.39 -0.02 -0.07 -0.42 -0.02 -0.08 -0.29 -0.01 -0.05 10 1 -0.11 0.38 -0.18 -0.11 0.39 -0.18 -0.05 0.21 -0.10 22 23 24 A A A Frequencies -- 2752.6221 2784.5622 2790.5979 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3535 140.9247 74.7407 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 1 0.05 0.20 0.09 -0.15 -0.42 -0.21 0.15 0.43 0.21 3 1 0.24 -0.01 0.04 0.49 0.01 0.10 -0.49 -0.01 -0.10 4 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.20 0.53 0.26 -0.01 -0.04 -0.02 0.00 0.02 0.01 6 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.20 0.53 -0.26 -0.01 0.04 -0.02 0.00 0.02 -0.01 8 6 0.03 -0.02 0.01 -0.03 -0.04 0.01 -0.03 -0.04 0.01 9 1 -0.24 -0.01 -0.04 0.49 -0.01 0.10 0.49 -0.01 0.10 10 1 -0.05 0.20 -0.09 -0.15 0.42 -0.21 -0.15 0.43 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88645 322.58586 390.87369 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) 1.03251 0.26850 0.22159 Rotational constants (GHZ): 21.51410 5.59461 4.61720 Zero-point vibrational energy 206184.3 (Joules/Mol) 49.27923 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.14 405.68 620.62 865.70 971.48 (Kelvin) 1317.05 1345.74 1399.89 1494.44 1503.76 1506.20 1635.70 1811.94 1850.22 1911.62 1943.09 2558.74 2574.61 3915.72 3918.65 3951.68 3960.40 4006.36 4015.04 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.620 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 0.249684D-23 -23.602609 -54.347016 Total V=0 0.330579D+13 12.519275 28.826697 Vib (Bot) 0.434256D-35 -35.362254 -81.424600 Vib (Bot) 1 0.264320D+01 0.422130 0.971991 Vib (Bot) 2 0.681156D+00 -0.166753 -0.383963 Vib (Bot) 3 0.403505D+00 -0.394151 -0.907566 Vib (Bot) 4 0.247735D+00 -0.606012 -1.395395 Vib (V=0) 0.574950D+01 0.759630 1.749113 Vib (V=0) 1 0.319008D+01 0.503801 1.160045 Vib (V=0) 2 0.134497D+01 0.128713 0.296372 Vib (V=0) 3 0.114251D+01 0.057859 0.133226 Vib (V=0) 4 0.105801D+01 0.024489 0.056388 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368157D+05 4.566033 10.513680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000217 0.000000117 0.000000076 2 1 -0.000000003 -0.000000052 -0.000000004 3 1 -0.000000004 0.000000045 -0.000000042 4 6 -0.000000003 0.000000187 -0.000000215 5 1 -0.000000134 -0.000000306 0.000000159 6 6 0.000000809 0.000000551 0.000000223 7 1 -0.000000013 0.000000083 0.000000001 8 6 -0.000000561 -0.000000970 -0.000000277 9 1 0.000000129 0.000000055 -0.000000039 10 1 -0.000000003 0.000000291 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000970 RMS 0.000000303 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000782 RMS 0.000000185 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 --- 0.04659 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13355 0.14015 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42687 0.77717 0.78881 Angle between quadratic step and forces= 56.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R2 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R4 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.77938 0.00000 0.00000 0.00000 0.00000 2.77938 R6 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R7 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R8 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R9 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 A1 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 A2 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A3 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A4 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A5 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A6 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A7 1.99617 0.00000 0.00000 0.00000 0.00000 1.99617 A8 2.16680 0.00000 0.00000 0.00000 0.00000 2.16680 A9 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 D1 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 D2 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D3 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D4 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D5 -2.37710 0.00000 0.00000 0.00000 0.00000 -2.37710 D6 0.77798 0.00000 0.00000 0.00000 0.00000 0.77798 D7 0.75101 0.00000 0.00000 0.00000 0.00000 0.75101 D8 -2.37710 0.00000 0.00000 0.00000 0.00000 -2.37710 D9 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D10 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D11 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D12 -3.13203 0.00000 0.00000 0.00000 0.00000 -3.13203 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.611021D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2781 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4625 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.258 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4748 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1483 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3724 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3724 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1482 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4748 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2581 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4624 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2782 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4523 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2773 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0996 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2746 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1976 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.575 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0299 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.1975 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.2744 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -0.2774 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0996 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.4522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C4H6|JA1915|31-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.538392,0.477847,-0.102226|H,-1.213177,1.40445 5,-0.554432|H,-2.595797,0.45802,0.117221|C,-0.719458,-0.543241,0.15225 5|H,-1.085389,-1.470115,0.603173|C,0.719458,-0.543241,-0.152255|H,1.08 539,-1.470116,-0.603172|C,1.538392,0.477848,0.102226|H,2.595797,0.4580 21,-0.117219|H,1.213175,1.404455,0.554431||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.0464522|RMSD=5.424e-010|RMSF=3.032e-007|ZeroPoint=0.07853 15|Thermal=0.0834482|Dipole=-0.0000005,-0.0561518,0.0000005|DipoleDeri v=-0.5077065,-0.011375,0.0049873,0.0562264,-0.3631493,-0.0013205,-0.01 49795,0.009787,-0.4114687,0.0822403,0.0412627,-0.0131609,-0.0645051,0. 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 15:13:34 2017.