Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8432. 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 24-Nov-2016 ****************************************** %chk=H:\Y3_CompLabs\Exercise1\Retty\butadiene_min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=4,14=-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 -0.53195 -1.49838 0. H 0.49939 -1.82137 0. H -1.23417 -2.31934 0. C -0.9094 -0.21762 0. H -1.97181 0.04636 0. C 0. 0.93505 0. H -0.50342 1.90699 0. C 1.3336 0.86586 0. H 1.96875 1.73979 0. H 1.88778 -0.06191 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0803 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3352 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4682 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0946 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3354 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.153 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8106 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0364 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3749 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.3072 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3179 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3462 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.3018 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.3521 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.0387 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.821 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1404 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531947 -1.498378 0.000000 2 1 0 0.499388 -1.821374 0.000000 3 1 0 -1.234168 -2.319335 0.000000 4 6 0 -0.909404 -0.217617 0.000000 5 1 0 -1.971807 0.046363 0.000000 6 6 0 0.000000 0.935051 0.000000 7 1 0 -0.503416 1.906988 0.000000 8 6 0 1.333597 0.865858 0.000000 9 1 0 1.968752 1.739792 0.000000 10 1 0 1.887777 -0.061914 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080730 0.000000 3 H 1.080317 1.803658 0.000000 4 C 1.335224 2.134650 2.126662 0.000000 5 H 2.111734 3.097619 2.478031 1.094708 0.000000 6 C 2.490892 2.801297 3.480546 1.468216 2.162820 7 H 3.405486 3.860868 4.289033 2.163047 2.370253 8 C 3.011622 2.813738 4.091317 2.490978 3.405476 9 H 4.091362 3.852393 5.170610 3.480694 4.289022 10 H 2.813982 2.241277 3.852595 2.801511 3.861103 6 7 8 9 10 6 C 0.000000 7 H 1.094573 0.000000 8 C 1.335391 2.111532 0.000000 9 H 2.126874 2.477815 1.080362 0.000000 10 H 2.134863 3.097479 1.080683 1.803525 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531947 -1.498378 0.000000 2 1 0 0.499388 -1.821374 0.000000 3 1 0 -1.234168 -2.319335 0.000000 4 6 0 -0.909404 -0.217617 0.000000 5 1 0 -1.971807 0.046363 0.000000 6 6 0 0.000000 0.935051 0.000000 7 1 0 -0.503416 1.906988 0.000000 8 6 0 1.333597 0.865858 0.000000 9 1 0 1.968752 1.739792 0.000000 10 1 0 1.887777 -0.061914 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7084976 5.8637019 4.5697556 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.005234475072 -2.831524243834 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.943706182669 -3.441898364806 0.000000000000 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 -2.332239960443 -4.382908046097 0.000000000000 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 -1.718524659453 -0.411236661297 0.000000000000 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 -3.726175336642 0.087613386402 0.000000000000 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 0.000000000000 1.766990058317 0.000000000000 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 -0.951318239961 3.603684874562 0.000000000000 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 2.520133092315 1.636234058326 0.000000000000 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 3.720402211996 3.287729890967 0.000000000000 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 3.567381395637 -0.117001010100 0.000000000000 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 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.7010010070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=2.45D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142632914E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871908. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=2.38D-02 Max=8.70D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.34D-03 Max=1.93D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=2.94D-04 Max=1.72D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=4.75D-05 Max=2.49D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=9.18D-06 Max=4.53D-05 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.22D-06 Max=4.95D-06 NDo= 33 LinEq1: Iter= 6 NonCon= 24 RMS=2.01D-07 Max=8.21D-07 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=2.39D-08 Max=6.80D-08 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=8.29D-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 -- -1.03447 -0.94041 -0.80966 -0.67670 -0.62063 Alpha occ. eigenvalues -- -0.55079 -0.52091 -0.45601 -0.43941 -0.43742 Alpha occ. eigenvalues -- -0.35167 Alpha virt. eigenvalues -- 0.01102 0.07397 0.16139 0.18988 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23272 0.23405 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03447 -0.94041 -0.80966 -0.67670 -0.62063 1 1 C 1S 0.37201 -0.47536 0.36562 -0.23641 0.05414 2 1PX -0.01480 0.07046 0.05369 -0.17491 -0.33415 3 1PY 0.15476 -0.08145 -0.15790 0.31026 -0.19943 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.15109 -0.16811 0.23392 -0.26255 -0.14144 6 3 H 1S 0.12408 -0.21218 0.21789 -0.19470 0.26262 7 4 C 1S 0.50471 -0.32689 -0.29117 0.30667 -0.01055 8 1PX 0.11090 0.05353 0.05408 -0.21160 -0.43083 9 1PY -0.01485 0.24187 -0.32551 -0.04369 -0.05121 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17942 -0.14397 -0.20633 0.26388 0.26163 12 6 C 1S 0.50454 0.32720 -0.29117 -0.30663 -0.01066 13 1PX 0.04011 0.22270 0.32915 0.00658 -0.05045 14 1PY -0.10444 0.10830 0.02313 -0.21615 0.43084 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17939 0.14419 -0.20629 -0.26397 0.26158 17 8 C 1S 0.37175 0.47549 0.36576 0.23637 0.05417 18 1PX -0.15387 -0.09567 0.16608 0.34243 0.11635 19 1PY -0.02162 0.04957 -0.01549 -0.09804 0.37118 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.12398 0.21221 0.21796 0.19462 0.26259 22 10 H 1S 0.15100 0.16818 0.23402 0.26261 -0.14126 6 7 8 9 10 O O O O O Eigenvalues -- -0.55079 -0.52091 -0.45601 -0.43941 -0.43742 1 1 C 1S -0.01546 0.04072 -0.03633 0.00185 0.00000 2 1PX -0.27684 0.33480 0.37621 0.29832 0.00000 3 1PY 0.36998 0.36767 -0.15656 0.18269 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43725 5 2 H 1S -0.28163 0.15370 0.28795 0.20889 0.00000 6 3 H 1S -0.08510 -0.33755 -0.11925 -0.27513 0.00000 7 4 C 1S 0.01050 0.04943 0.08357 -0.05100 0.00000 8 1PX 0.06171 0.23465 -0.27739 -0.37919 0.00000 9 1PY -0.42694 -0.16744 0.22502 -0.23805 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55589 11 5 H 1S -0.11681 -0.16693 0.31676 0.23610 0.00000 12 6 C 1S 0.01044 -0.04947 -0.08351 -0.05121 0.00000 13 1PX 0.42947 -0.21761 0.28319 0.14388 0.00000 14 1PY 0.03937 0.18943 -0.21811 0.42371 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55571 16 7 H 1S -0.11665 0.16709 -0.31713 0.23547 0.00000 17 8 C 1S -0.01537 -0.04075 0.03641 0.00193 0.00000 18 1PX -0.42401 0.27991 -0.23965 -0.10873 0.00000 19 1PY 0.18329 0.41106 0.33018 -0.33216 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43701 21 9 H 1S -0.08490 0.33757 0.11982 -0.27498 0.00000 22 10 H 1S -0.28160 -0.15355 -0.28838 0.20840 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35167 0.01102 0.07397 0.16139 0.18988 1 1 C 1S 0.00000 0.00000 0.00000 -0.01010 -0.09276 2 1PX 0.00000 0.00000 0.00000 0.09274 0.23825 3 1PY 0.00000 0.00000 0.00000 0.10683 -0.21757 4 1PZ -0.56526 0.55572 -0.42481 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.09297 -0.24174 6 3 H 1S 0.00000 0.00000 0.00000 0.22265 0.08013 7 4 C 1S 0.00000 0.00000 0.00000 0.27637 -0.02249 8 1PX 0.00000 0.00000 0.00000 0.38171 0.30649 9 1PY 0.00000 0.00000 0.00000 0.44316 -0.26186 10 1PZ -0.42459 -0.43702 0.56544 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.05710 0.39941 12 6 C 1S 0.00000 0.00000 0.00000 -0.27652 -0.02181 13 1PX 0.00000 0.00000 0.00000 0.34243 0.32579 14 1PY 0.00000 0.00000 0.00000 0.47406 -0.23740 15 1PZ 0.42482 -0.43724 -0.56527 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.05668 0.39895 17 8 C 1S 0.00000 0.00000 0.00000 0.01006 -0.09315 18 1PX 0.00000 0.00000 0.00000 0.08245 0.26719 19 1PY 0.00000 0.00000 0.00000 0.11496 -0.18122 20 1PZ 0.56545 0.55589 0.42459 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.22257 0.08048 22 10 H 1S 0.00000 0.00000 0.00000 0.09281 -0.24160 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21557 0.21592 0.23005 0.23272 1 1 C 1S 0.12981 0.16367 0.12268 0.42453 -0.19157 2 1PX 0.17187 -0.23929 0.20333 0.10577 0.29255 3 1PY 0.07580 0.38606 0.41669 -0.14903 0.24818 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.26168 0.21773 -0.17661 -0.39242 -0.05592 6 3 H 1S 0.06489 -0.00852 0.33793 -0.32286 0.46100 7 4 C 1S -0.34728 -0.29412 -0.26495 -0.01777 -0.04028 8 1PX 0.17846 -0.15095 -0.03282 -0.08742 -0.25261 9 1PY -0.13360 0.31106 0.23505 0.11770 -0.10542 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45304 0.01799 0.10186 -0.07580 -0.15824 12 6 C 1S 0.34650 0.30792 -0.24969 -0.01724 0.04050 13 1PX -0.17228 0.34978 -0.21793 -0.13423 -0.04343 14 1PY 0.14248 -0.07297 -0.02661 0.05692 -0.27011 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.45293 -0.02367 0.10140 -0.07537 0.15820 17 8 C 1S -0.12919 -0.17072 0.11419 0.42473 0.19048 18 1PX 0.03265 0.44908 -0.33484 0.17075 0.17298 19 1PY 0.18464 -0.12706 -0.30264 -0.06776 0.34165 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.06463 -0.00866 0.33836 -0.32387 -0.45963 22 10 H 1S 0.26159 -0.20730 -0.18874 -0.39282 0.05627 21 22 V V Eigenvalues -- 0.23405 0.24473 1 1 C 1S 0.14718 0.36598 2 1PX -0.32845 0.17964 3 1PY 0.07831 -0.03729 4 1PZ 0.00000 0.00000 5 2 H 1S 0.18407 -0.41304 6 3 H 1S -0.24422 -0.15249 7 4 C 1S -0.30114 0.02250 8 1PX 0.22222 -0.23607 9 1PY 0.13582 0.18695 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33485 -0.21724 12 6 C 1S -0.30112 -0.02332 13 1PX -0.08072 0.23630 14 1PY -0.24801 -0.18659 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33507 0.21791 17 8 C 1S 0.14820 -0.36552 18 1PX -0.15195 -0.07866 19 1PY 0.30105 0.16645 20 1PZ 0.00000 0.00000 21 9 H 1S -0.24507 0.15217 22 10 H 1S 0.18290 0.41330 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX 0.01737 1.13913 3 1PY -0.06062 0.02427 1.04301 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.55319 0.78345 -0.21544 0.00000 0.84847 6 3 H 1S 0.55666 -0.55036 -0.59577 0.00000 -0.00073 7 4 C 1S 0.32468 -0.13276 0.49525 0.00000 0.00426 8 1PX 0.16052 0.06001 0.21557 0.00000 -0.00699 9 1PY -0.48158 0.20063 -0.54436 0.00000 0.01847 10 1PZ 0.00000 0.00000 0.00000 0.96613 0.00000 11 5 H 1S -0.00907 0.01718 -0.01856 0.00000 0.08905 12 6 C 1S -0.00325 -0.01800 -0.01242 0.00000 -0.02032 13 1PX -0.00081 0.01237 0.01807 0.00000 0.01645 14 1PY 0.01672 0.00225 0.02829 0.00000 0.02193 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03980 -0.01127 0.05093 0.00000 0.00663 17 8 C 1S -0.01939 -0.01384 -0.00487 0.00000 0.00205 18 1PX 0.00152 -0.01163 0.00897 0.00000 -0.00791 19 1PY 0.01460 0.01621 -0.00561 0.00000 -0.00947 20 1PZ 0.00000 0.00000 0.00000 -0.25708 0.00000 21 9 H 1S 0.00667 0.00520 -0.00158 0.00000 -0.00268 22 10 H 1S 0.00204 0.00736 0.00989 0.00000 0.03304 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S -0.01490 1.10534 8 1PX -0.00963 -0.05843 1.05616 9 1PY 0.00496 0.02708 -0.02557 0.97363 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 11 5 H 1S -0.02251 0.56163 -0.78259 0.19529 0.00000 12 6 C 1S 0.05299 0.26368 0.31764 0.35518 0.00000 13 1PX -0.04307 -0.27152 -0.20631 -0.33805 0.00000 14 1PY -0.06704 -0.39148 -0.39540 -0.38174 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25708 16 7 H 1S -0.01326 -0.02344 -0.01939 -0.01618 0.00000 17 8 C 1S 0.00666 -0.00325 -0.01647 -0.00310 0.00000 18 1PX 0.00275 0.00789 0.02285 0.02057 0.00000 19 1PY -0.00469 0.02038 0.00475 0.01782 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 21 9 H 1S 0.00713 0.05297 0.05518 0.05747 0.00000 22 10 H 1S -0.00268 -0.02031 -0.01749 -0.02109 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S -0.02342 1.10537 13 1PX 0.01118 -0.03996 0.98966 14 1PY 0.02262 0.05050 -0.04146 1.04011 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97858 16 7 H 1S -0.01271 0.56170 -0.37182 0.71573 0.00000 17 8 C 1S 0.03981 0.32461 0.50573 -0.04414 0.00000 18 1PX -0.05216 -0.51245 -0.60590 0.05638 0.00000 19 1PY -0.00088 0.01389 0.04136 0.12142 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96613 21 9 H 1S -0.01326 -0.01491 -0.00709 0.00819 0.00000 22 10 H 1S 0.00663 0.00424 -0.01962 0.00252 0.00000 16 17 18 19 20 16 7 H 1S 0.86235 17 8 C 1S -0.00907 1.12019 18 1PX 0.02202 0.06295 1.03719 19 1PY -0.01236 -0.00278 -0.00010 1.14493 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02142 21 9 H 1S -0.02250 0.55664 0.45137 0.67389 0.00000 22 10 H 1S 0.08901 0.55322 0.39181 -0.71182 0.00000 21 22 21 9 H 1S 0.85175 22 10 H 1S -0.00071 0.84849 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX 0.00000 1.13913 3 1PY 0.00000 0.00000 1.04301 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84847 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 0.85173 7 4 C 1S 0.00000 1.10534 8 1PX 0.00000 0.00000 1.05616 9 1PY 0.00000 0.00000 0.00000 0.97363 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 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 0.86233 12 6 C 1S 0.00000 1.10537 13 1PX 0.00000 0.00000 0.98966 14 1PY 0.00000 0.00000 0.00000 1.04011 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97858 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 0.86235 17 8 C 1S 0.00000 1.12019 18 1PX 0.00000 0.00000 1.03719 19 1PY 0.00000 0.00000 0.00000 1.14493 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02142 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 0.85175 22 10 H 1S 0.00000 0.84849 Gross orbital populations: 1 1 1 C 1S 1.12016 2 1PX 1.13913 3 1PY 1.04301 4 1PZ 1.02143 5 2 H 1S 0.84847 6 3 H 1S 0.85173 7 4 C 1S 1.10534 8 1PX 1.05616 9 1PY 0.97363 10 1PZ 0.97857 11 5 H 1S 0.86233 12 6 C 1S 1.10537 13 1PX 0.98966 14 1PY 1.04011 15 1PZ 0.97858 16 7 H 1S 0.86235 17 8 C 1S 1.12019 18 1PX 1.03719 19 1PY 1.14493 20 1PZ 1.02142 21 9 H 1S 0.85175 22 10 H 1S 0.84849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323722 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848468 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851734 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113711 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862335 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113712 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 0.862350 0.000000 0.000000 0.000000 8 C 0.000000 4.323731 0.000000 0.000000 9 H 0.000000 0.000000 0.851746 0.000000 10 H 0.000000 0.000000 0.000000 0.848491 Mulliken charges: 1 1 C -0.323722 2 H 0.151532 3 H 0.148266 4 C -0.113711 5 H 0.137665 6 C -0.113712 7 H 0.137650 8 C -0.323731 9 H 0.148254 10 H 0.151509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023924 4 C 0.023954 6 C 0.023938 8 C -0.023968 APT charges: 1 1 C -0.323722 2 H 0.151532 3 H 0.148266 4 C -0.113711 5 H 0.137665 6 C -0.113712 7 H 0.137650 8 C -0.323731 9 H 0.148254 10 H 0.151509 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023924 4 C 0.023954 6 C 0.023938 8 C -0.023968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0570 Y= 0.0452 Z= 0.0000 Tot= 0.0727 N-N= 7.070100100705D+01 E-N=-1.145168483462D+02 KE=-1.311516745157D+01 Symmetry A' KE=-1.164047056980D+01 Symmetry A" KE=-1.474696881780D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034468 -1.014464 2 O -0.940405 -0.918061 3 O -0.809664 -0.795577 4 O -0.676702 -0.666240 5 O -0.620626 -0.584027 6 O -0.550790 -0.482093 7 O -0.520906 -0.489663 8 O -0.456010 -0.443472 9 O -0.439410 -0.426638 10 O -0.437425 -0.402457 11 O -0.351673 -0.334891 12 V 0.011020 -0.246708 13 V 0.073966 -0.204902 14 V 0.161392 -0.165043 15 V 0.189875 -0.192013 16 V 0.213418 -0.227055 17 V 0.215566 -0.130231 18 V 0.215924 -0.165491 19 V 0.230054 -0.221610 20 V 0.232721 -0.178874 21 V 0.234048 -0.179217 22 V 0.244728 -0.191822 Total kinetic energy from orbitals=-1.311516745157D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.803 0.132 31.859 0.000 0.000 4.226 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059507 -0.000059072 0.000000000 2 1 -0.000002301 -0.000014142 0.000000000 3 1 -0.000002824 -0.000030233 0.000000000 4 6 -0.000129245 0.000081050 0.000000000 5 1 0.000035631 0.000001338 0.000000000 6 6 0.000197501 0.000055883 0.000000000 7 1 -0.000056925 -0.000004671 0.000000000 8 6 -0.000099497 -0.000011725 0.000000000 9 1 -0.000002415 -0.000002095 0.000000000 10 1 0.000000568 -0.000016332 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197501 RMS 0.000054286 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114600 RMS 0.000033866 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 --- -0.00094 0.01859 0.02024 0.02610 0.02668 Eigenvalues --- 0.04663 0.04665 0.08556 0.08612 0.10523 Eigenvalues --- 0.10526 0.11169 0.11555 0.13743 0.16944 Eigenvalues --- 0.26850 0.26928 0.27685 0.27890 0.28079 Eigenvalues --- 0.28149 0.43060 0.77067 0.78358 RFO step: Lambda=-9.44854399D-04 EMin=-9.44851419D-04 I= 1 Eig= -9.45D-04 Dot1= -5.25D-16 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= -5.25D-16. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.24D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10836268 RMS(Int)= 0.03553329 Iteration 2 RMS(Cart)= 0.05498933 RMS(Int)= 0.00129837 Iteration 3 RMS(Cart)= 0.00199380 RMS(Int)= 0.00000741 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000736 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000736 ClnCor: largest displacement from symmetrization is 4.64D-01 for atom 2. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R2 2.04150 0.00002 0.00000 0.00000 0.00000 2.04150 R3 2.52321 0.00011 0.00000 0.00000 0.00000 2.52321 R4 2.06870 -0.00003 0.00000 0.00000 0.00000 2.06870 R5 2.77453 0.00004 0.00000 0.00000 0.00000 2.77453 R6 2.06844 0.00002 0.00000 0.00000 0.00000 2.06844 R7 2.52352 -0.00010 0.00000 0.00000 0.00000 2.52352 R8 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R9 2.04220 0.00001 0.00000 0.00000 0.00000 2.04220 A1 1.97489 -0.00002 0.00000 0.00000 -0.00001 1.97489 A2 2.16090 0.00001 0.00000 0.00000 -0.00001 2.16090 A3 2.14739 0.00001 0.00000 0.00000 -0.00001 2.14739 A4 2.10094 0.00003 0.00000 0.00000 -0.00002 2.10092 A5 2.18702 -0.00004 0.00000 0.00000 -0.00002 2.18701 A6 1.99522 0.00001 0.00000 0.00000 -0.00002 1.99521 A7 1.99572 -0.00004 0.00000 0.00000 -0.00002 1.99570 A8 2.18693 -0.00003 0.00000 0.00000 -0.00002 2.18691 A9 2.10054 0.00007 0.00000 0.00000 -0.00002 2.10052 A10 2.14743 0.00000 0.00000 0.00000 -0.00001 2.14742 A11 2.16108 -0.00001 0.00000 0.00000 -0.00001 2.16108 A12 1.97467 0.00001 0.00000 0.00000 -0.00001 1.97467 D1 3.14159 0.00000 0.00000 -0.01341 -0.01341 3.12818 D2 0.00000 0.00000 0.00000 -0.00216 -0.00216 -0.00216 D3 0.00000 0.00000 0.00000 -0.00674 -0.00674 -0.00674 D4 3.14159 0.00000 0.00000 0.00451 0.00451 -3.13709 D5 3.14159 0.00000 0.00000 -0.29969 -0.29969 2.84191 D6 0.00000 0.00000 0.00000 -0.31036 -0.31036 -0.31036 D7 0.00000 0.00000 0.00000 -0.28904 -0.28904 -0.28904 D8 3.14159 0.00000 0.00000 -0.29971 -0.29971 2.84189 D9 3.14159 0.00000 0.00000 0.00453 0.00453 -3.13706 D10 0.00000 0.00000 0.00000 -0.00214 -0.00214 -0.00214 D11 0.00000 0.00000 0.00000 -0.00674 -0.00674 -0.00674 D12 3.14159 0.00000 0.00000 -0.01341 -0.01341 3.12819 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.463661 0.001800 NO RMS Displacement 0.161460 0.001200 NO Predicted change in Energy=-1.700733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540781 -1.501822 -0.060218 2 1 0 0.473183 -1.826749 -0.245359 3 1 0 -1.241247 -2.320393 0.019619 4 6 0 -0.901739 -0.221267 0.052525 5 1 0 -1.948886 0.045270 0.228096 6 6 0 0.005334 0.928443 -0.052560 7 1 0 -0.497020 1.884956 -0.228098 8 6 0 1.334890 0.875251 0.060223 9 1 0 1.968132 1.746927 -0.019571 10 1 0 1.886905 -0.035181 0.245344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080730 0.000000 3 H 1.080317 1.803654 0.000000 4 C 1.335224 2.134647 2.126659 0.000000 5 H 2.111725 3.097586 2.478019 1.094708 0.000000 6 C 2.490882 2.801275 3.480533 1.468216 2.162809 7 H 3.391219 3.836450 4.277873 2.163036 2.387567 8 C 3.030367 2.852494 4.104908 2.490968 3.391200 9 H 4.104957 3.880337 5.181191 3.480682 4.277851 10 H 2.852729 2.334334 3.880526 2.801489 3.836673 6 7 8 9 10 6 C 0.000000 7 H 1.094573 0.000000 8 C 1.335391 2.111522 0.000000 9 H 2.126871 2.477803 1.080362 0.000000 10 H 2.134860 3.097446 1.080683 1.803521 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(C4H6)] New FWG=C01 [X(C4H6)] 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 -1.514521 -0.504625 -0.044148 2 1 0 -1.143477 -1.501895 -0.233245 3 1 0 -2.590124 -0.461808 0.047108 4 6 0 -0.731691 0.571985 0.060303 5 1 0 -1.169226 1.559135 0.240535 6 6 0 0.731562 0.572103 -0.060317 7 1 0 1.169380 1.558986 -0.240503 8 6 0 1.514560 -0.504591 0.044155 9 1 0 2.590211 -0.461738 -0.047059 10 1 0 1.143777 -1.501914 0.233213 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8897557 5.7970590 4.5676423 Standard basis: VSTO-6G (5D, 7F) 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 70.6623489964 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: "H:\Y3_CompLabs\Exercise1\Retty\butadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.899849 0.000101 -0.000208 0.436201 Ang= 51.72 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) = 0.467686931350E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0036 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 0.000299253 0.000473137 -0.000250736 2 1 0.000009943 0.000094993 0.000044751 3 1 0.000001169 -0.000017588 -0.000007177 4 6 -0.000193994 -0.000470632 0.000077105 5 1 0.000060456 0.000171985 0.000280573 6 6 0.000717107 0.000251362 -0.000051515 7 1 -0.000216731 -0.000069350 -0.000289665 8 6 -0.000560833 -0.000371251 0.000232661 9 1 -0.000013727 -0.000009160 0.000006448 10 1 -0.000102642 -0.000053496 -0.000042444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717107 RMS 0.000258365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000828503 RMS 0.000309389 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00071 0.01859 0.02021 0.02610 0.02667 Eigenvalues --- 0.04661 0.04664 0.08556 0.08612 0.10486 Eigenvalues --- 0.10525 0.11115 0.11555 0.13743 0.16465 Eigenvalues --- 0.26850 0.26924 0.27685 0.27735 0.28079 Eigenvalues --- 0.28142 0.42992 0.77067 0.78025 Use linear search instead of GDIIS. RFO step: Lambda=-9.15363711D-04 EMin=-7.11882394D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10812455 RMS(Int)= 0.06165092 Iteration 2 RMS(Cart)= 0.09650434 RMS(Int)= 0.00381048 Iteration 3 RMS(Cart)= 0.00554979 RMS(Int)= 0.00001264 Iteration 4 RMS(Cart)= 0.00001182 RMS(Int)= 0.00001132 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04228 -0.00003 0.00000 0.00022 0.00022 2.04251 R2 2.04150 0.00001 0.00000 -0.00007 -0.00007 2.04143 R3 2.52321 -0.00043 0.00000 -0.00129 -0.00129 2.52192 R4 2.06870 0.00003 0.00000 -0.00093 -0.00093 2.06777 R5 2.77453 -0.00030 0.00000 0.00182 0.00182 2.77635 R6 2.06844 0.00009 0.00000 -0.00068 -0.00068 2.06777 R7 2.52352 -0.00064 0.00000 -0.00161 -0.00161 2.52192 R8 2.04159 -0.00002 0.00000 -0.00016 -0.00016 2.04143 R9 2.04220 -0.00001 0.00000 0.00031 0.00031 2.04251 A1 1.97489 0.00005 0.00000 0.00071 0.00071 1.97559 A2 2.16090 -0.00014 0.00000 -0.00235 -0.00236 2.15854 A3 2.14739 0.00008 0.00000 0.00160 0.00159 2.14898 A4 2.10092 0.00060 0.00000 0.00879 0.00877 2.10970 A5 2.18701 -0.00083 0.00000 -0.00991 -0.00992 2.17709 A6 1.99521 0.00023 0.00000 0.00102 0.00101 1.99622 A7 1.99570 0.00018 0.00000 0.00054 0.00053 1.99623 A8 2.18691 -0.00083 0.00000 -0.00982 -0.00983 2.17708 A9 2.10052 0.00064 0.00000 0.00918 0.00917 2.10969 A10 2.14742 0.00007 0.00000 0.00156 0.00155 2.14898 A11 2.16108 -0.00015 0.00000 -0.00253 -0.00254 2.15854 A12 1.97467 0.00008 0.00000 0.00093 0.00093 1.97559 D1 3.12818 0.00005 0.00000 -0.01163 -0.01164 3.11654 D2 -0.00216 0.00002 0.00000 -0.00103 -0.00101 -0.00317 D3 -0.00674 0.00002 0.00000 -0.00455 -0.00456 -0.01131 D4 -3.13709 -0.00001 0.00000 0.00605 0.00606 -3.13102 D5 2.84191 -0.00021 0.00000 -0.37470 -0.37470 2.46721 D6 -0.31036 -0.00017 0.00000 -0.38471 -0.38468 -0.69504 D7 -0.28904 -0.00024 0.00000 -0.36471 -0.36474 -0.65377 D8 2.84189 -0.00021 0.00000 -0.37472 -0.37472 2.46717 D9 -3.13706 -0.00001 0.00000 0.00608 0.00610 -3.13096 D10 -0.00214 0.00002 0.00000 -0.00100 -0.00099 -0.00313 D11 -0.00674 0.00002 0.00000 -0.00454 -0.00455 -0.01129 D12 3.12819 0.00005 0.00000 -0.01163 -0.01164 3.11655 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.552670 0.001800 NO RMS Displacement 0.201467 0.001200 NO Predicted change in Energy=-5.285049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568254 -1.506968 -0.134866 2 1 0 0.382653 -1.825785 -0.537812 3 1 0 -1.253708 -2.324363 0.035483 4 6 0 -0.876261 -0.232719 0.114973 5 1 0 -1.862515 0.041165 0.501752 6 6 0 0.022600 0.906425 -0.115003 7 1 0 -0.473135 1.801949 -0.501772 8 6 0 1.333536 0.903216 0.134869 9 1 0 1.969098 1.759989 -0.035428 10 1 0 1.864759 0.052524 0.537804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080848 0.000000 3 H 1.080278 1.804141 0.000000 4 C 1.334541 2.132803 2.126914 0.000000 5 H 2.115919 3.099512 2.486720 1.094216 0.000000 6 C 2.484747 2.788077 3.477011 1.469180 2.163960 7 H 3.330556 3.727482 4.233721 2.163969 2.457194 8 C 3.081971 2.967174 4.137750 2.484742 3.330537 9 H 4.137760 3.953097 5.203215 3.477007 4.233696 10 H 2.967162 2.623287 3.953070 2.788071 3.727466 6 7 8 9 10 6 C 0.000000 7 H 1.094215 0.000000 8 C 1.334541 2.115913 0.000000 9 H 2.126914 2.486713 1.080279 0.000000 10 H 2.132804 3.099508 1.080847 1.804139 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 -1.538252 -0.483301 -0.091797 2 1 0 -1.210926 -1.427285 -0.504087 3 1 0 -2.599349 -0.451525 0.108365 4 6 0 -0.722025 0.547822 0.135269 5 1 0 -1.106951 1.491723 0.533002 6 6 0 0.722029 0.547819 -0.135279 7 1 0 1.106978 1.491723 -0.532981 8 6 0 1.538246 -0.483308 0.091799 9 1 0 2.599353 -0.451525 -0.108311 10 1 0 1.210907 -1.427301 0.504059 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4627040 5.6093930 4.5881605 Standard basis: VSTO-6G (5D, 7F) 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 70.5860632581 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: "H:\Y3_CompLabs\Exercise1\Retty\butadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002362 0.000013 Ang= 0.27 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) = 0.464963547716E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0035 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 0.000145551 0.001064063 -0.000303569 2 1 0.000208914 0.000216198 0.000332135 3 1 0.000017315 0.000026909 -0.000002587 4 6 -0.000304949 -0.001348501 -0.000278524 5 1 0.000147511 0.000313388 0.000477062 6 6 0.001241037 0.000610521 0.000279712 7 1 -0.000271480 -0.000216794 -0.000477744 8 6 -0.001000204 -0.000388662 0.000304000 9 1 -0.000021985 -0.000023439 0.000001471 10 1 -0.000161709 -0.000253683 -0.000331956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348501 RMS 0.000502314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001289785 RMS 0.000531381 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.72D-04 DEPred=-5.29D-04 R= 5.15D-01 TightC=F SS= 1.41D+00 RLast= 7.50D-01 DXNew= 5.0454D-01 2.2502D+00 Trust test= 5.15D-01 RLast= 7.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.01859 0.02096 0.02610 0.02676 Eigenvalues --- 0.04663 0.04751 0.08556 0.08616 0.10525 Eigenvalues --- 0.10578 0.11194 0.11555 0.13744 0.16964 Eigenvalues --- 0.26850 0.26928 0.27687 0.27905 0.28079 Eigenvalues --- 0.28145 0.43032 0.77080 0.78561 RFO step: Lambda=-6.38519616D-05 EMin= 4.15764695D-04 Quartic linear search produced a step of 0.09555. Iteration 1 RMS(Cart)= 0.04039632 RMS(Int)= 0.00075587 Iteration 2 RMS(Cart)= 0.00112169 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04251 0.00000 0.00002 0.00056 0.00058 2.04309 R2 2.04143 -0.00003 -0.00001 -0.00028 -0.00029 2.04114 R3 2.52192 -0.00117 -0.00012 -0.00172 -0.00184 2.52007 R4 2.06777 0.00011 -0.00009 -0.00061 -0.00070 2.06707 R5 2.77635 -0.00031 0.00017 0.00233 0.00251 2.77885 R6 2.06777 0.00011 -0.00006 -0.00061 -0.00068 2.06709 R7 2.52192 -0.00117 -0.00015 -0.00171 -0.00187 2.52005 R8 2.04143 -0.00003 -0.00002 -0.00028 -0.00029 2.04114 R9 2.04251 0.00000 0.00003 0.00056 0.00059 2.04310 A1 1.97559 0.00018 0.00007 0.00137 0.00143 1.97702 A2 2.15854 -0.00035 -0.00023 -0.00327 -0.00350 2.15504 A3 2.14898 0.00017 0.00015 0.00196 0.00211 2.15109 A4 2.10970 0.00100 0.00084 0.00826 0.00909 2.11879 A5 2.17709 -0.00129 -0.00095 -0.00811 -0.00906 2.16803 A6 1.99622 0.00029 0.00010 -0.00002 0.00006 1.99628 A7 1.99623 0.00029 0.00005 -0.00002 0.00002 1.99625 A8 2.17708 -0.00129 -0.00094 -0.00810 -0.00905 2.16803 A9 2.10969 0.00100 0.00088 0.00825 0.00912 2.11881 A10 2.14898 0.00017 0.00015 0.00196 0.00211 2.15109 A11 2.15854 -0.00035 -0.00024 -0.00327 -0.00352 2.15502 A12 1.97559 0.00018 0.00009 0.00136 0.00145 1.97704 D1 3.11654 0.00042 -0.00111 0.01466 0.01356 3.13010 D2 -0.00317 0.00019 -0.00010 0.00710 0.00700 0.00382 D3 -0.01131 0.00012 -0.00044 0.00947 0.00904 -0.00227 D4 -3.13102 -0.00012 0.00058 0.00191 0.00248 -3.12854 D5 2.46721 -0.00003 -0.03580 -0.04521 -0.08102 2.38619 D6 -0.69504 0.00020 -0.03676 -0.03795 -0.07472 -0.76976 D7 -0.65377 -0.00026 -0.03485 -0.05244 -0.08728 -0.74105 D8 2.46717 -0.00003 -0.03581 -0.04517 -0.08098 2.38619 D9 -3.13096 -0.00012 0.00058 0.00185 0.00242 -3.12854 D10 -0.00313 0.00019 -0.00009 0.00706 0.00696 0.00383 D11 -0.01129 0.00012 -0.00044 0.00945 0.00902 -0.00227 D12 3.11655 0.00042 -0.00111 0.01466 0.01356 3.13010 Item Value Threshold Converged? Maximum Force 0.001290 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.113275 0.001800 NO RMS Displacement 0.040422 0.001200 NO Predicted change in Energy=-4.560002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572357 -1.503075 -0.149355 2 1 0 0.366649 -1.811759 -0.587397 3 1 0 -1.248300 -2.325255 0.034479 4 6 0 -0.872629 -0.233678 0.127892 5 1 0 -1.838242 0.041836 0.561694 6 6 0 0.024391 0.903124 -0.127898 7 1 0 -0.468161 1.778175 -0.561715 8 6 0 1.328800 0.906308 0.149360 9 1 0 1.971233 1.754926 -0.034474 10 1 0 1.847388 0.064831 0.587413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081156 0.000000 3 H 1.080127 1.805123 0.000000 4 C 1.333566 2.130208 2.127099 0.000000 5 H 2.120095 3.101252 2.495818 1.093847 0.000000 6 C 2.479185 2.774683 3.473980 1.470507 2.164891 7 H 3.308701 3.685810 4.219266 2.164880 2.480734 8 C 3.083627 2.975975 4.134930 2.479177 3.308699 9 H 4.134926 3.949893 5.197887 3.473968 4.219264 10 H 2.975957 2.663523 3.949877 2.774663 3.685791 6 7 8 9 10 6 C 0.000000 7 H 1.093856 0.000000 8 C 1.333553 2.120107 0.000000 9 H 2.127084 2.495830 1.080124 0.000000 10 H 2.130192 3.101259 1.081160 1.805132 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 -1.538497 -0.478398 -0.101098 2 1 0 -1.213085 -1.406766 -0.549585 3 1 0 -2.596354 -0.457054 0.116059 4 6 0 -0.719666 0.543648 0.150567 5 1 0 -1.087712 1.472355 0.596151 6 6 0 0.719677 0.543640 -0.150566 7 1 0 1.087707 1.472363 -0.596154 8 6 0 1.538493 -0.478402 0.101098 9 1 0 2.596347 -0.457062 -0.116059 10 1 0 1.213060 -1.406765 0.549586 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5123752 5.5955755 4.6139007 Standard basis: VSTO-6G (5D, 7F) 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 70.6075904360 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: "H:\Y3_CompLabs\Exercise1\Retty\butadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000527 0.000000 Ang= 0.06 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) = 0.464528850526E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 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 0.000034046 0.000144035 -0.000093166 2 1 0.000007875 0.000015162 0.000058949 3 1 0.000013920 0.000002946 0.000021563 4 6 -0.000092695 -0.000219943 -0.000014833 5 1 0.000028795 0.000046454 0.000050399 6 6 0.000171036 0.000143448 0.000010288 7 1 -0.000034655 -0.000040868 -0.000048890 8 6 -0.000119025 -0.000068199 0.000096332 9 1 0.000002577 -0.000013310 -0.000021470 10 1 -0.000011875 -0.000009725 -0.000059171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219943 RMS 0.000078615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154303 RMS 0.000063796 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -4.35D-05 DEPred=-4.56D-05 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.4853D-01 4.9608D-01 Trust test= 9.53D-01 RLast= 1.65D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00058 0.01859 0.01996 0.02610 0.02662 Eigenvalues --- 0.04543 0.04664 0.08556 0.08616 0.10274 Eigenvalues --- 0.10526 0.10944 0.11556 0.13744 0.15654 Eigenvalues --- 0.26850 0.26912 0.27533 0.27687 0.28079 Eigenvalues --- 0.28139 0.43019 0.77080 0.77330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.55971681D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12922 -0.12922 Iteration 1 RMS(Cart)= 0.00372544 RMS(Int)= 0.00000694 Iteration 2 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04309 -0.00002 0.00008 -0.00011 -0.00003 2.04306 R2 2.04114 -0.00001 -0.00004 0.00002 -0.00002 2.04113 R3 2.52007 -0.00014 -0.00024 -0.00003 -0.00027 2.51981 R4 2.06707 0.00001 -0.00009 -0.00006 -0.00015 2.06692 R5 2.77885 0.00002 0.00032 0.00020 0.00053 2.77938 R6 2.06709 0.00000 -0.00009 -0.00008 -0.00016 2.06692 R7 2.52005 -0.00012 -0.00024 0.00000 -0.00024 2.51981 R8 2.04114 -0.00001 -0.00004 0.00003 -0.00001 2.04113 R9 2.04310 -0.00002 0.00008 -0.00012 -0.00004 2.04306 A1 1.97702 0.00001 0.00018 -0.00013 0.00005 1.97708 A2 2.15504 -0.00002 -0.00045 0.00023 -0.00022 2.15482 A3 2.15109 0.00001 0.00027 -0.00010 0.00018 2.15127 A4 2.11879 0.00013 0.00117 0.00018 0.00135 2.12014 A5 2.16803 -0.00015 -0.00117 -0.00004 -0.00122 2.16681 A6 1.99628 0.00002 0.00001 -0.00013 -0.00013 1.99616 A7 1.99625 0.00003 0.00000 -0.00010 -0.00010 1.99615 A8 2.16803 -0.00015 -0.00117 -0.00005 -0.00122 2.16681 A9 2.11881 0.00013 0.00118 0.00015 0.00133 2.12014 A10 2.15109 0.00001 0.00027 -0.00009 0.00018 2.15127 A11 2.15502 -0.00002 -0.00045 0.00025 -0.00021 2.15482 A12 1.97704 0.00001 0.00019 -0.00015 0.00004 1.97708 D1 3.13010 0.00006 0.00175 0.00031 0.00207 3.13216 D2 0.00382 0.00003 0.00090 0.00016 0.00106 0.00489 D3 -0.00227 -0.00001 0.00117 -0.00056 0.00061 -0.00166 D4 -3.12854 -0.00004 0.00032 -0.00072 -0.00040 -3.12894 D5 2.38619 0.00000 -0.01047 0.00287 -0.00760 2.37859 D6 -0.76976 0.00003 -0.00965 0.00301 -0.00664 -0.77640 D7 -0.74105 -0.00003 -0.01128 0.00272 -0.00855 -0.74960 D8 2.38619 0.00000 -0.01046 0.00287 -0.00759 2.37859 D9 -3.12854 -0.00004 0.00031 -0.00071 -0.00040 -3.12894 D10 0.00383 0.00003 0.00090 0.00016 0.00106 0.00488 D11 -0.00227 -0.00001 0.00117 -0.00056 0.00061 -0.00166 D12 3.13010 0.00006 0.00175 0.00031 0.00206 3.13216 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.010574 0.001800 NO RMS Displacement 0.003726 0.001200 NO Predicted change in Energy=-6.458685D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572580 -1.502412 -0.150860 2 1 0 0.365533 -1.809894 -0.591607 3 1 0 -1.247186 -2.325346 0.034450 4 6 0 -0.872551 -0.233671 0.129029 5 1 0 -1.835998 0.042061 0.567290 6 6 0 0.024390 0.903038 -0.129034 7 1 0 -0.467847 1.775936 -0.567308 8 6 0 1.328103 0.906367 0.150865 9 1 0 1.971581 1.753863 -0.034449 10 1 0 1.845328 0.065492 0.591624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081138 0.000000 3 H 1.080118 1.805132 0.000000 4 C 1.333425 2.129941 2.127064 0.000000 5 H 2.120698 3.101535 2.497045 1.093769 0.000000 6 C 2.478516 2.773149 3.473629 1.470785 2.164993 7 H 3.306352 3.681479 4.217819 2.164992 2.483037 8 C 3.083156 2.975883 4.133961 2.478516 3.306354 9 H 4.133961 3.948440 5.196649 3.473630 4.217821 10 H 2.975884 2.665877 3.948442 2.773150 3.681481 6 7 8 9 10 6 C 0.000000 7 H 1.093769 0.000000 8 C 1.333425 2.120698 0.000000 9 H 2.127064 2.497046 1.080118 0.000000 10 H 2.129941 3.101535 1.081138 1.805132 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 -1.538194 -0.477992 -0.102080 2 1 0 -1.212632 -1.404914 -0.553395 3 1 0 -2.595693 -0.458167 0.116913 4 6 0 -0.719523 0.543413 0.151951 5 1 0 -1.085762 1.470555 0.602072 6 6 0 0.719523 0.543413 -0.151951 7 1 0 1.085759 1.470555 -0.602073 8 6 0 1.538195 -0.477992 0.102080 9 1 0 2.595692 -0.458166 -0.116917 10 1 0 1.212634 -1.404913 0.553397 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5093369 5.5960037 4.6172497 Standard basis: VSTO-6G (5D, 7F) 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 70.6112840156 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: "H:\Y3_CompLabs\Exercise1\Retty\butadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000035 -0.000001 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) = 0.464522507671E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0035 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 0.000002218 -0.000012307 0.000000146 2 1 -0.000002309 -0.000001661 -0.000004339 3 1 -0.000000311 -0.000000215 0.000000202 4 6 0.000001470 0.000016449 0.000007921 5 1 -0.000001749 -0.000003275 -0.000003422 6 6 -0.000015899 -0.000005170 -0.000007999 7 1 0.000002922 0.000002497 0.000003477 8 6 0.000012462 0.000000628 -0.000000187 9 1 0.000000135 0.000000381 -0.000000125 10 1 0.000001063 0.000002673 0.000004326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016449 RMS 0.000006049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014241 RMS 0.000004612 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -6.34D-07 DEPred=-6.46D-07 R= 9.82D-01 Trust test= 9.82D-01 RLast= 1.59D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 0 Eigenvalues --- 0.00053 0.01859 0.02057 0.02610 0.02668 Eigenvalues --- 0.04657 0.04664 0.08556 0.08616 0.10442 Eigenvalues --- 0.10526 0.11012 0.11556 0.13744 0.15782 Eigenvalues --- 0.26850 0.26917 0.27597 0.27687 0.28079 Eigenvalues --- 0.28137 0.43019 0.77080 0.77893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.63809665D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.76559 0.26637 -0.03197 Iteration 1 RMS(Cart)= 0.00132393 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04306 0.00000 0.00003 -0.00003 0.00000 2.04305 R2 2.04113 0.00000 -0.00001 0.00001 0.00000 2.04113 R3 2.51981 0.00001 0.00000 0.00000 0.00001 2.51982 R4 2.06692 0.00000 0.00001 -0.00002 0.00000 2.06692 R5 2.77938 0.00000 -0.00004 0.00004 0.00000 2.77938 R6 2.06692 0.00000 0.00002 -0.00002 0.00000 2.06692 R7 2.51981 0.00001 0.00000 0.00001 0.00001 2.51982 R8 2.04113 0.00000 -0.00001 0.00001 0.00000 2.04113 R9 2.04306 0.00000 0.00003 -0.00003 0.00000 2.04305 A1 1.97708 0.00000 0.00003 -0.00003 0.00000 1.97708 A2 2.15482 0.00000 -0.00006 0.00007 0.00001 2.15482 A3 2.15127 0.00000 0.00003 -0.00003 -0.00001 2.15126 A4 2.12014 -0.00001 -0.00003 0.00003 0.00001 2.12015 A5 2.16681 0.00001 0.00000 -0.00002 -0.00003 2.16678 A6 1.99616 0.00000 0.00003 -0.00001 0.00002 1.99618 A7 1.99615 0.00000 0.00002 0.00000 0.00002 1.99618 A8 2.16681 0.00001 0.00000 -0.00002 -0.00003 2.16678 A9 2.12014 -0.00001 -0.00002 0.00003 0.00001 2.12015 A10 2.15127 0.00000 0.00003 -0.00003 -0.00001 2.15126 A11 2.15482 0.00000 -0.00006 0.00007 0.00001 2.15482 A12 1.97708 0.00000 0.00004 -0.00004 0.00000 1.97708 D1 3.13216 -0.00001 -0.00005 -0.00014 -0.00019 3.13197 D2 0.00489 0.00000 -0.00003 -0.00004 -0.00006 0.00482 D3 -0.00166 0.00000 0.00015 -0.00026 -0.00011 -0.00177 D4 -3.12894 0.00000 0.00017 -0.00015 0.00002 -3.12892 D5 2.37859 0.00000 -0.00081 -0.00154 -0.00235 2.37624 D6 -0.77640 0.00000 -0.00083 -0.00164 -0.00247 -0.77887 D7 -0.74960 0.00000 -0.00079 -0.00144 -0.00223 -0.75183 D8 2.37859 0.00000 -0.00081 -0.00154 -0.00235 2.37624 D9 -3.12894 0.00000 0.00017 -0.00015 0.00002 -3.12892 D10 0.00488 0.00000 -0.00003 -0.00004 -0.00006 0.00482 D11 -0.00166 0.00000 0.00015 -0.00026 -0.00011 -0.00177 D12 3.13216 -0.00001 -0.00005 -0.00014 -0.00019 3.13197 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003442 0.001800 NO RMS Displacement 0.001324 0.001200 NO Predicted change in Energy=-1.210223D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572893 -1.502510 -0.151331 2 1 0 0.364577 -1.810012 -0.593428 3 1 0 -1.247432 -2.325378 0.034522 4 6 0 -0.872267 -0.233811 0.129397 5 1 0 -1.835148 0.041966 0.568869 6 6 0 0.024592 0.902795 -0.129404 7 1 0 -0.467557 1.775132 -0.568887 8 6 0 1.328126 0.906694 0.151336 9 1 0 1.971555 1.754109 -0.034518 10 1 0 1.845220 0.066449 0.593444 --------------------------------------------------------------------- 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 2.129946 2.127065 0.000000 5 H 2.120704 3.101540 2.497050 1.093767 0.000000 6 C 2.478500 2.773126 3.473617 1.470784 2.165004 7 H 3.305811 3.680531 4.217403 2.165004 2.483678 8 C 3.083788 2.977178 4.134420 2.478500 3.305812 9 H 4.134420 3.949395 5.197005 3.473617 4.217404 10 H 2.977179 2.668722 3.949395 2.773127 3.680532 6 7 8 9 10 6 C 0.000000 7 H 1.093767 0.000000 8 C 1.333429 2.120704 0.000000 9 H 2.127065 2.497050 1.080118 0.000000 10 H 2.129947 3.101540 1.081137 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 -1.538496 -0.477766 -0.102309 2 1 0 -1.213458 -1.404194 -0.555010 3 1 0 -2.595850 -0.457952 0.117384 4 6 0 -0.719422 0.543145 0.152427 5 1 0 -1.085168 1.469870 0.603801 6 6 0 0.719422 0.543145 -0.152427 7 1 0 1.085167 1.469870 -0.603801 8 6 0 1.538496 -0.477766 0.102309 9 1 0 2.595850 -0.457951 -0.117385 10 1 0 1.213459 -1.404194 0.555011 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5167092 5.5938676 4.6171997 Standard basis: VSTO-6G (5D, 7F) 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 70.6101856390 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: "H:\Y3_CompLabs\Exercise1\Retty\butadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000039 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) = 0.464522459239E-01 A.U. after 9 cycles NFock= 8 Conv=0.23D-08 -V/T= 1.0035 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 -0.000000634 0.000003456 -0.000000437 2 1 0.000001105 0.000000192 0.000001947 3 1 0.000000043 0.000000108 0.000000021 4 6 -0.000001798 -0.000005692 -0.000003285 5 1 0.000000325 0.000000693 0.000001657 6 6 0.000005440 0.000003068 0.000003352 7 1 -0.000000631 -0.000000426 -0.000001675 8 6 -0.000003760 -0.000000184 0.000000370 9 1 -0.000000138 -0.000000078 -0.000000008 10 1 0.000000048 -0.000001137 -0.000001943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005692 RMS 0.000002163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004101 RMS 0.000001477 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.84D-09 DEPred=-1.21D-08 R= 4.00D-01 Trust test= 4.00D-01 RLast= 4.71D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 0 0 Eigenvalues --- 0.00093 0.01859 0.02175 0.02610 0.02682 Eigenvalues --- 0.04664 0.04789 0.08556 0.08616 0.10523 Eigenvalues --- 0.10526 0.11063 0.11556 0.13744 0.15815 Eigenvalues --- 0.26850 0.26918 0.27638 0.27688 0.28079 Eigenvalues --- 0.28138 0.43037 0.77082 0.78376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.33465831D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.66664 0.33491 -0.00256 0.00101 Iteration 1 RMS(Cart)= 0.00047647 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 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 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A3 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A4 2.12015 0.00000 -0.00001 0.00000 -0.00001 2.12013 A5 2.16678 0.00000 0.00002 0.00000 0.00002 2.16680 A6 1.99618 0.00000 -0.00001 0.00001 0.00000 1.99617 A7 1.99618 0.00000 -0.00001 0.00001 0.00000 1.99617 A8 2.16678 0.00000 0.00002 0.00000 0.00002 2.16680 A9 2.12015 0.00000 -0.00001 0.00000 -0.00001 2.12013 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 D1 3.13197 0.00000 0.00005 0.00001 0.00006 3.13203 D2 0.00482 0.00000 0.00002 0.00000 0.00002 0.00484 D3 -0.00177 0.00000 0.00003 0.00000 0.00003 -0.00174 D4 -3.12892 0.00000 -0.00001 0.00000 -0.00001 -3.12893 D5 2.37624 0.00000 0.00085 0.00000 0.00085 2.37710 D6 -0.77887 0.00000 0.00089 0.00000 0.00089 -0.77798 D7 -0.75183 0.00000 0.00082 0.00000 0.00081 -0.75101 D8 2.37624 0.00000 0.00085 0.00000 0.00085 2.37710 D9 -3.12892 0.00000 -0.00001 0.00000 -0.00001 -3.12893 D10 0.00482 0.00000 0.00001 0.00000 0.00002 0.00484 D11 -0.00177 0.00000 0.00003 0.00001 0.00003 -0.00174 D12 3.13197 0.00000 0.00005 0.00001 0.00006 3.13203 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001235 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-1.755264D-09 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) 113.2782 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4623 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2582 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4755 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1474 -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) 124.1474 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4755 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2582 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4623 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2782 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4489 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2764 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1014 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.274 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.1487 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.626 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.0765 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.1488 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -179.274 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.2764 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -0.1015 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 179.4489 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572893 -1.502510 -0.151331 2 1 0 0.364577 -1.810012 -0.593428 3 1 0 -1.247432 -2.325378 0.034522 4 6 0 -0.872267 -0.233811 0.129397 5 1 0 -1.835148 0.041966 0.568869 6 6 0 0.024592 0.902795 -0.129404 7 1 0 -0.467557 1.775132 -0.568887 8 6 0 1.328126 0.906694 0.151336 9 1 0 1.971555 1.754109 -0.034518 10 1 0 1.845220 0.066449 0.593444 --------------------------------------------------------------------- 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 2.129946 2.127065 0.000000 5 H 2.120704 3.101540 2.497050 1.093767 0.000000 6 C 2.478500 2.773126 3.473617 1.470784 2.165004 7 H 3.305811 3.680531 4.217403 2.165004 2.483678 8 C 3.083788 2.977178 4.134420 2.478500 3.305812 9 H 4.134420 3.949395 5.197005 3.473617 4.217404 10 H 2.977179 2.668722 3.949395 2.773127 3.680532 6 7 8 9 10 6 C 0.000000 7 H 1.093767 0.000000 8 C 1.333429 2.120704 0.000000 9 H 2.127065 2.497050 1.080118 0.000000 10 H 2.129947 3.101540 1.081137 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 -1.538496 -0.477766 -0.102309 2 1 0 -1.213458 -1.404194 -0.555010 3 1 0 -2.595850 -0.457952 0.117384 4 6 0 -0.719422 0.543145 0.152427 5 1 0 -1.085168 1.469870 0.603801 6 6 0 0.719422 0.543145 -0.152427 7 1 0 1.085167 1.469870 -0.603801 8 6 0 1.538496 -0.477766 0.102309 9 1 0 2.595850 -0.457951 -0.117385 10 1 0 1.213459 -1.404194 0.555011 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5167092 5.5938676 4.6171997 ********************************************************************** 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 -0.80281 -0.68313 -0.61421 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43498 -0.41329 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06357 0.15998 0.19575 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80281 -0.68313 -0.61421 1 1 C 1S 0.36780 0.47758 0.37314 -0.22774 -0.04128 2 1PX 0.11687 0.02859 -0.10606 0.12951 0.34812 3 1PY 0.10336 0.09704 -0.13102 0.29616 -0.14093 4 1PZ 0.02206 0.02767 -0.01884 0.11775 -0.09475 5 2 H 1S 0.14535 0.17417 0.22755 -0.26517 0.14757 6 3 H 1S 0.12215 0.21093 0.22888 -0.17461 -0.25327 7 4 C 1S 0.50840 0.32405 -0.28402 0.30965 0.00226 8 1PX 0.05419 -0.22631 -0.23247 -0.14593 0.29113 9 1PY -0.08922 -0.10311 -0.23128 0.13393 -0.30506 10 1PZ -0.03975 -0.01371 -0.01214 0.12968 -0.11803 11 5 H 1S 0.18137 0.13798 -0.19871 0.27757 -0.26569 12 6 C 1S 0.50840 -0.32405 -0.28402 -0.30965 0.00226 13 1PX -0.05419 -0.22631 0.23247 -0.14593 -0.29113 14 1PY -0.08922 0.10311 -0.23128 -0.13393 -0.30506 15 1PZ 0.03975 -0.01371 0.01214 0.12968 0.11803 16 7 H 1S 0.18137 -0.13799 -0.19871 -0.27757 -0.26569 17 8 C 1S 0.36780 -0.47758 0.37314 0.22774 -0.04128 18 1PX -0.11687 0.02859 0.10606 0.12951 -0.34812 19 1PY 0.10336 -0.09704 -0.13102 -0.29616 -0.14093 20 1PZ -0.02206 0.02767 0.01884 0.11775 0.09475 21 9 H 1S 0.12215 -0.21093 0.22888 0.17461 -0.25327 22 10 H 1S 0.14535 -0.17417 0.22755 0.26517 0.14757 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43498 -0.41329 1 1 C 1S -0.01895 0.01248 0.01537 -0.00806 0.04586 2 1PX 0.15651 0.44838 -0.19220 -0.31082 0.14301 3 1PY 0.40259 0.07157 0.38438 0.11572 -0.06733 4 1PZ 0.16583 -0.15127 0.08637 0.12752 0.42737 5 2 H 1S -0.27097 0.09240 -0.31057 -0.21708 -0.04649 6 3 H 1S -0.09524 -0.32547 0.17143 0.27259 -0.01838 7 4 C 1S 0.00865 0.05361 -0.08177 0.05076 -0.02543 8 1PX -0.31056 -0.04414 -0.06040 0.40067 0.08558 9 1PY -0.30628 -0.24125 -0.20659 -0.14847 -0.32693 10 1PZ -0.00016 -0.24795 -0.25006 -0.11127 0.38956 11 5 H 1S -0.11287 -0.17838 -0.25734 -0.23391 -0.14543 12 6 C 1S 0.00865 -0.05361 0.08177 0.05076 0.02543 13 1PX 0.31056 -0.04414 -0.06040 -0.40067 0.08558 14 1PY -0.30628 0.24125 0.20659 -0.14847 0.32693 15 1PZ 0.00016 -0.24795 -0.25006 0.11127 0.38956 16 7 H 1S -0.11287 0.17838 0.25734 -0.23391 0.14543 17 8 C 1S -0.01895 -0.01248 -0.01537 -0.00806 -0.04586 18 1PX -0.15651 0.44838 -0.19220 0.31082 0.14301 19 1PY 0.40259 -0.07157 -0.38438 0.11572 0.06733 20 1PZ -0.16583 -0.15127 0.08637 -0.12752 0.42737 21 9 H 1S -0.09524 0.32547 -0.17143 0.27259 0.01838 22 10 H 1S -0.27097 -0.09240 0.31057 -0.21708 0.04649 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06357 0.15998 0.19575 1 1 C 1S -0.02272 -0.02401 -0.03306 -0.00370 -0.08189 2 1PX 0.07063 0.07677 -0.10646 0.13601 -0.01764 3 1PY -0.23504 -0.23144 0.13228 -0.00092 -0.29740 4 1PZ 0.49356 0.48039 -0.40990 -0.03072 -0.09054 5 2 H 1S 0.00860 -0.00158 -0.00258 -0.09532 -0.25143 6 3 H 1S 0.01038 0.00735 0.01034 0.21662 0.08779 7 4 C 1S 0.00548 0.00902 0.00689 0.27190 -0.03604 8 1PX 0.07231 -0.08616 0.09153 0.57611 -0.04530 9 1PY -0.11078 0.16891 -0.21638 -0.02104 -0.35050 10 1PZ 0.41745 -0.41339 0.49303 -0.12150 -0.20142 11 5 H 1S 0.06063 0.04701 0.06014 0.05918 0.39830 12 6 C 1S 0.00548 -0.00902 0.00689 -0.27190 -0.03604 13 1PX -0.07231 -0.08616 -0.09153 0.57611 0.04530 14 1PY -0.11078 -0.16891 -0.21638 0.02104 -0.35050 15 1PZ -0.41745 -0.41339 -0.49303 -0.12150 0.20142 16 7 H 1S 0.06063 -0.04701 0.06014 -0.05918 0.39830 17 8 C 1S -0.02272 0.02401 -0.03306 0.00370 -0.08189 18 1PX -0.07063 0.07677 0.10646 0.13601 0.01764 19 1PY -0.23504 0.23144 0.13228 0.00092 -0.29740 20 1PZ -0.49356 0.48039 0.40990 -0.03072 0.09054 21 9 H 1S 0.01038 -0.00735 0.01034 -0.21662 0.08779 22 10 H 1S 0.00860 0.00158 -0.00258 0.09532 -0.25143 16 17 18 19 20 V V V V V Eigenvalues -- 0.21083 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07941 0.19045 0.09227 -0.17745 0.40716 2 1PX 0.07967 0.22679 0.44251 0.37060 -0.11929 3 1PY -0.18258 0.36078 0.12676 -0.07866 0.09216 4 1PZ -0.10793 0.11602 -0.04474 -0.10404 0.05668 5 2 H 1S -0.30250 0.13343 -0.13407 -0.08344 -0.15090 6 3 H 1S 0.04509 0.02370 0.34985 0.45970 -0.39272 7 4 C 1S -0.24504 -0.39094 -0.26638 -0.04281 -0.23206 8 1PX -0.04812 0.15177 0.17602 -0.22239 0.20513 9 1PY -0.29881 0.22510 0.14655 0.12025 0.03906 10 1PZ -0.07878 0.03273 0.04460 0.08831 -0.00872 11 5 H 1S 0.43700 0.15066 0.10873 -0.14941 0.18372 12 6 C 1S 0.24504 0.39094 -0.26638 0.04281 -0.23206 13 1PX -0.04812 0.15177 -0.17601 -0.22239 -0.20513 14 1PY 0.29881 -0.22510 0.14655 -0.12025 0.03906 15 1PZ -0.07878 0.03273 -0.04460 0.08831 0.00872 16 7 H 1S -0.43700 -0.15066 0.10873 0.14941 0.18372 17 8 C 1S -0.07941 -0.19046 0.09227 0.17745 0.40716 18 1PX 0.07967 0.22679 -0.44251 0.37060 0.11929 19 1PY 0.18258 -0.36078 0.12676 0.07866 0.09216 20 1PZ -0.10793 0.11601 0.04474 -0.10404 -0.05668 21 9 H 1S -0.04509 -0.02370 0.34986 -0.45970 -0.39272 22 10 H 1S 0.30250 -0.13342 -0.13408 0.08344 -0.15090 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20189 -0.37802 2 1PX -0.07827 -0.06674 3 1PY 0.30177 0.14905 4 1PZ 0.14624 0.06879 5 2 H 1S 0.42512 0.40846 6 3 H 1S 0.02484 0.16872 7 4 C 1S -0.17892 -0.01337 8 1PX 0.11211 -0.02096 9 1PY -0.15714 -0.28332 10 1PZ -0.10947 -0.08061 11 5 H 1S 0.27941 0.20739 12 6 C 1S -0.17892 0.01337 13 1PX -0.11211 -0.02096 14 1PY -0.15714 0.28332 15 1PZ 0.10947 -0.08061 16 7 H 1S 0.27941 -0.20739 17 8 C 1S -0.20188 0.37802 18 1PX 0.07827 -0.06674 19 1PY 0.30177 -0.14905 20 1PZ -0.14624 0.06879 21 9 H 1S 0.02484 -0.16872 22 10 H 1S 0.42511 -0.40846 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03934 1.09642 3 1PY -0.05133 -0.04585 1.06591 4 1PZ -0.00990 -0.02899 0.02954 1.04960 5 2 H 1S 0.55356 0.27000 -0.68617 -0.34103 0.84622 6 3 H 1S 0.55679 -0.79033 0.04338 0.17586 -0.00047 7 4 C 1S 0.32541 0.32354 0.38957 0.09271 0.00428 8 1PX -0.30043 -0.11402 -0.39589 0.05572 0.01144 9 1PY -0.39586 -0.40507 -0.19076 -0.40251 0.01451 10 1PZ -0.09603 0.05720 -0.39992 0.79929 0.00338 11 5 H 1S -0.00798 -0.00466 -0.02166 -0.01318 0.08890 12 6 C 1S -0.00453 -0.01839 0.00049 0.01515 -0.01915 13 1PX 0.01081 0.02878 0.00662 0.00264 0.02848 14 1PY 0.00785 -0.00177 -0.01073 0.03010 0.00012 15 1PZ -0.00459 -0.02118 -0.01216 -0.01014 -0.00393 16 7 H 1S 0.03268 0.04105 0.00353 0.07038 0.00638 17 8 C 1S -0.01059 -0.01277 0.01822 -0.03166 0.00229 18 1PX 0.01277 0.00770 0.00471 -0.00007 -0.00957 19 1PY 0.01822 -0.00471 0.04779 -0.09508 -0.00111 20 1PZ 0.03166 -0.00007 0.09508 -0.13913 -0.00727 21 9 H 1S 0.00386 0.00206 -0.00701 0.01001 -0.00279 22 10 H 1S 0.00229 0.00957 -0.00111 0.00727 0.01500 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 0.97875 9 1PY 0.00991 0.05836 -0.02665 1.03796 10 1PZ 0.00283 0.02515 -0.00895 0.03118 0.99015 11 5 H 1S -0.02233 0.56274 -0.27275 0.68021 0.32790 12 6 C 1S 0.05261 0.26147 0.46082 -0.02297 -0.10670 13 1PX -0.07809 -0.46082 -0.63702 0.02240 0.18322 14 1PY -0.00600 -0.02297 -0.02240 0.09259 0.01957 15 1PZ 0.01772 0.10670 0.18322 -0.01957 0.18095 16 7 H 1S -0.01134 -0.02063 -0.02969 0.01343 -0.01623 17 8 C 1S 0.00386 -0.00453 -0.01081 0.00785 0.00459 18 1PX -0.00206 0.01839 0.02878 0.00177 -0.02118 19 1PY -0.00701 0.00049 -0.00662 -0.01073 0.01216 20 1PZ -0.01001 -0.01515 0.00264 -0.03010 -0.01014 21 9 H 1S 0.00861 0.05261 0.07809 -0.00600 -0.01772 22 10 H 1S -0.00279 -0.01915 -0.02848 0.00012 0.00393 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10586 13 1PX 0.02969 0.01169 0.97875 14 1PY 0.01343 0.05836 0.02665 1.03796 15 1PZ 0.01623 -0.02515 -0.00895 -0.03118 0.99015 16 7 H 1S -0.00237 0.56274 0.27275 0.68021 -0.32790 17 8 C 1S 0.03268 0.32541 0.30043 -0.39586 0.09603 18 1PX -0.04105 -0.32354 -0.11402 0.40507 0.05720 19 1PY 0.00353 0.38957 0.39589 -0.19076 0.39992 20 1PZ -0.07038 -0.09271 0.05572 0.40251 0.79929 21 9 H 1S -0.01134 -0.01424 0.00119 0.00991 -0.00283 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 0.00466 0.03934 1.09642 19 1PY -0.02166 -0.05133 0.04585 1.06591 20 1PZ 0.01318 0.00990 -0.02899 -0.02954 1.04960 21 9 H 1S -0.02233 0.55679 0.79033 0.04338 -0.17586 22 10 H 1S 0.08890 0.55356 -0.27000 -0.68617 0.34103 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 1.09642 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04960 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 0.97875 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99015 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 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03796 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99015 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 1.09642 19 1PY 0.00000 0.00000 0.00000 1.06591 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04960 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 1.09642 3 1PY 1.06591 4 1PZ 1.04960 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97875 9 1PY 1.03796 10 1PZ 0.99015 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97875 14 1PY 1.03796 15 1PZ 0.99015 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09642 19 1PY 1.06591 20 1PZ 1.04960 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 4.331139 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846218 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851161 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112715 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112715 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 0.858767 0.000000 0.000000 0.000000 8 C 0.000000 4.331139 0.000000 0.000000 9 H 0.000000 0.000000 0.851161 0.000000 10 H 0.000000 0.000000 0.000000 0.846218 Mulliken charges: 1 1 C -0.331139 2 H 0.153782 3 H 0.148839 4 C -0.112715 5 H 0.141233 6 C -0.112715 7 H 0.141233 8 C -0.331139 9 H 0.148839 10 H 0.153782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028518 4 C 0.028518 6 C 0.028518 8 C -0.028518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1429 Z= 0.0000 Tot= 0.1429 N-N= 7.061018563896D+01 E-N=-1.143408393955D+02 KE=-1.311229274294D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034303 -1.013612 2 O -0.942013 -0.919942 3 O -0.802807 -0.789229 4 O -0.683132 -0.673590 5 O -0.614212 -0.577698 6 O -0.544806 -0.475373 7 O -0.536740 -0.498318 8 O -0.471865 -0.460883 9 O -0.434981 -0.423345 10 O -0.413294 -0.383718 11 O -0.359014 -0.340440 12 V 0.019453 -0.241441 13 V 0.063575 -0.213486 14 V 0.159979 -0.164500 15 V 0.195754 -0.190144 16 V 0.210835 -0.215651 17 V 0.214462 -0.145263 18 V 0.217532 -0.160804 19 V 0.232870 -0.178394 20 V 0.233341 -0.205502 21 V 0.235903 -0.192344 22 V 0.242621 -0.195019 Total kinetic energy from orbitals=-1.311229274294D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C4H6|EGN14|24-Nov-2016|0| |# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint||Title Card Required||0,1|C,-0.5728931024,-1.5025104137,-0 .1513312329|H,0.3645769092,-1.8100118096,-0.5934283319|H,-1.2474318657 ,-2.3253779863,0.0345217179|C,-0.8722674498,-0.2338106847,0.1293974491 |H,-1.8351481858,0.0419664214,0.5688686491|C,0.0245916249,0.9027948625 ,-0.1294042548|H,-0.4675567777,1.7751320376,-0.5688866619|C,1.32812636 06,0.9066935888,0.1513361331|H,1.9715546436,1.7541092688,-0.0345179214 |H,1.8452198429,0.0664487152,0.5934444537||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.0464522|RMSD=2.303e-009|RMSF=2.163e-006|Dipole=-0.0441296 ,0.0348211,-0.0000006|PG=C01 [X(C4H6)]||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:20:29 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3_CompLabs\Exercise1\Retty\butadiene_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5728931024,-1.5025104137,-0.1513312329 H,0,0.3645769092,-1.8100118096,-0.5934283319 H,0,-1.2474318657,-2.3253779863,0.0345217179 C,0,-0.8722674498,-0.2338106847,0.1293974491 H,0,-1.8351481858,0.0419664214,0.5688686491 C,0,0.0245916249,0.9027948625,-0.1294042548 H,0,-0.4675567777,1.7751320376,-0.5688866619 C,0,1.3281263606,0.9066935888,0.1513361331 H,0,1.9715546436,1.7541092688,-0.0345179214 H,0,1.8452198429,0.0664487152,0.5934444537 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) 113.2782 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4623 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2582 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4755 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1474 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) 124.1474 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4755 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.2582 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.4623 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2782 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.4489 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.2764 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.1014 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.274 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 136.1487 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -44.626 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -43.0765 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 136.1488 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -179.274 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 0.2764 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -0.1015 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 179.4489 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 -0.572893 -1.502510 -0.151331 2 1 0 0.364577 -1.810012 -0.593428 3 1 0 -1.247432 -2.325378 0.034522 4 6 0 -0.872267 -0.233811 0.129397 5 1 0 -1.835148 0.041966 0.568869 6 6 0 0.024592 0.902795 -0.129404 7 1 0 -0.467557 1.775132 -0.568887 8 6 0 1.328126 0.906694 0.151336 9 1 0 1.971555 1.754109 -0.034518 10 1 0 1.845220 0.066449 0.593444 --------------------------------------------------------------------- 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 2.129946 2.127065 0.000000 5 H 2.120704 3.101540 2.497050 1.093767 0.000000 6 C 2.478500 2.773126 3.473617 1.470784 2.165004 7 H 3.305811 3.680531 4.217403 2.165004 2.483678 8 C 3.083788 2.977178 4.134420 2.478500 3.305812 9 H 4.134420 3.949395 5.197005 3.473617 4.217404 10 H 2.977179 2.668722 3.949395 2.773127 3.680532 6 7 8 9 10 6 C 0.000000 7 H 1.093767 0.000000 8 C 1.333429 2.120704 0.000000 9 H 2.127065 2.497050 1.080118 0.000000 10 H 2.129947 3.101540 1.081137 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 -1.538496 -0.477766 -0.102309 2 1 0 -1.213458 -1.404194 -0.555010 3 1 0 -2.595850 -0.457952 0.117384 4 6 0 -0.719422 0.543145 0.152427 5 1 0 -1.085168 1.469870 0.603801 6 6 0 0.719422 0.543145 -0.152427 7 1 0 1.085167 1.469870 -0.603801 8 6 0 1.538496 -0.477766 0.102309 9 1 0 2.595850 -0.457951 -0.117385 10 1 0 1.213459 -1.404194 0.555011 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5167092 5.5938676 4.6171997 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907335549758 -0.902847174975 -0.193336247197 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 -2.293103505895 -2.653542655640 -1.048817632383 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 -4.905444657519 -0.865403163998 0.221824287429 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 -1.359510319016 1.026395652366 0.288046017275 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 -2.050670211970 2.777652152307 1.141017826910 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 1.359509661376 1.026395865629 -0.288045765051 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 2.050668930232 2.777651907011 -1.141018444040 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 2.907336046737 -0.902846636446 0.193336231392 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 4.905444910652 -0.865402358526 -0.221825948225 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 2.293105498465 -2.653542120591 1.048818491798 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 70.6101856390 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: "H:\Y3_CompLabs\Exercise1\Retty\butadiene_min.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) = 0.464522459239E-01 A.U. after 2 cycles NFock= 1 Conv=0.38D-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=9.75D-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=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-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 -0.80281 -0.68313 -0.61421 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43498 -0.41329 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06357 0.15998 0.19575 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80281 -0.68313 -0.61421 1 1 C 1S 0.36780 0.47758 0.37314 -0.22774 -0.04128 2 1PX 0.11687 0.02859 -0.10606 0.12951 0.34812 3 1PY 0.10336 0.09704 -0.13102 0.29616 -0.14093 4 1PZ 0.02206 0.02767 -0.01884 0.11775 -0.09475 5 2 H 1S 0.14535 0.17417 0.22755 -0.26517 0.14757 6 3 H 1S 0.12215 0.21093 0.22888 -0.17461 -0.25327 7 4 C 1S 0.50840 0.32405 -0.28402 0.30965 0.00226 8 1PX 0.05419 -0.22631 -0.23247 -0.14593 0.29113 9 1PY -0.08922 -0.10311 -0.23128 0.13393 -0.30506 10 1PZ -0.03975 -0.01371 -0.01214 0.12968 -0.11803 11 5 H 1S 0.18137 0.13798 -0.19871 0.27757 -0.26569 12 6 C 1S 0.50840 -0.32405 -0.28402 -0.30965 0.00226 13 1PX -0.05419 -0.22631 0.23247 -0.14593 -0.29113 14 1PY -0.08922 0.10311 -0.23128 -0.13393 -0.30506 15 1PZ 0.03975 -0.01371 0.01214 0.12968 0.11803 16 7 H 1S 0.18137 -0.13799 -0.19871 -0.27757 -0.26569 17 8 C 1S 0.36780 -0.47758 0.37314 0.22774 -0.04128 18 1PX -0.11687 0.02859 0.10606 0.12951 -0.34812 19 1PY 0.10336 -0.09704 -0.13102 -0.29616 -0.14093 20 1PZ -0.02206 0.02767 0.01884 0.11775 0.09475 21 9 H 1S 0.12215 -0.21093 0.22888 0.17461 -0.25327 22 10 H 1S 0.14535 -0.17417 0.22755 0.26517 0.14757 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43498 -0.41329 1 1 C 1S -0.01895 0.01248 0.01537 -0.00806 0.04586 2 1PX 0.15651 0.44838 -0.19220 -0.31082 0.14301 3 1PY 0.40259 0.07157 0.38438 0.11572 -0.06733 4 1PZ 0.16583 -0.15127 0.08637 0.12752 0.42737 5 2 H 1S -0.27097 0.09240 -0.31057 -0.21708 -0.04649 6 3 H 1S -0.09524 -0.32547 0.17143 0.27259 -0.01838 7 4 C 1S 0.00865 0.05361 -0.08177 0.05076 -0.02543 8 1PX -0.31056 -0.04414 -0.06040 0.40067 0.08558 9 1PY -0.30628 -0.24125 -0.20659 -0.14847 -0.32693 10 1PZ -0.00016 -0.24795 -0.25006 -0.11127 0.38956 11 5 H 1S -0.11287 -0.17838 -0.25734 -0.23391 -0.14543 12 6 C 1S 0.00865 -0.05361 0.08177 0.05076 0.02543 13 1PX 0.31056 -0.04414 -0.06040 -0.40067 0.08558 14 1PY -0.30628 0.24125 0.20659 -0.14847 0.32693 15 1PZ 0.00016 -0.24795 -0.25006 0.11127 0.38956 16 7 H 1S -0.11287 0.17838 0.25734 -0.23391 0.14543 17 8 C 1S -0.01895 -0.01248 -0.01537 -0.00806 -0.04586 18 1PX -0.15651 0.44838 -0.19220 0.31082 0.14301 19 1PY 0.40259 -0.07157 -0.38438 0.11572 0.06733 20 1PZ -0.16583 -0.15127 0.08637 -0.12752 0.42737 21 9 H 1S -0.09524 0.32547 -0.17143 0.27259 0.01838 22 10 H 1S -0.27097 -0.09240 0.31057 -0.21708 0.04649 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06357 0.15998 0.19575 1 1 C 1S -0.02272 -0.02401 -0.03306 -0.00370 -0.08189 2 1PX 0.07063 0.07677 -0.10646 0.13601 -0.01764 3 1PY -0.23504 -0.23144 0.13228 -0.00092 -0.29740 4 1PZ 0.49356 0.48039 -0.40990 -0.03072 -0.09054 5 2 H 1S 0.00860 -0.00158 -0.00258 -0.09532 -0.25143 6 3 H 1S 0.01038 0.00735 0.01034 0.21662 0.08779 7 4 C 1S 0.00548 0.00902 0.00689 0.27190 -0.03604 8 1PX 0.07231 -0.08616 0.09153 0.57611 -0.04530 9 1PY -0.11078 0.16891 -0.21638 -0.02104 -0.35050 10 1PZ 0.41745 -0.41339 0.49303 -0.12150 -0.20142 11 5 H 1S 0.06063 0.04701 0.06014 0.05918 0.39830 12 6 C 1S 0.00548 -0.00902 0.00689 -0.27190 -0.03604 13 1PX -0.07231 -0.08616 -0.09153 0.57611 0.04530 14 1PY -0.11078 -0.16891 -0.21638 0.02104 -0.35050 15 1PZ -0.41745 -0.41339 -0.49303 -0.12150 0.20142 16 7 H 1S 0.06063 -0.04701 0.06014 -0.05918 0.39830 17 8 C 1S -0.02272 0.02401 -0.03306 0.00370 -0.08189 18 1PX -0.07063 0.07677 0.10646 0.13601 0.01764 19 1PY -0.23504 0.23144 0.13228 0.00092 -0.29740 20 1PZ -0.49356 0.48039 0.40990 -0.03072 0.09054 21 9 H 1S 0.01038 -0.00735 0.01034 -0.21662 0.08779 22 10 H 1S 0.00860 0.00158 -0.00258 0.09532 -0.25143 16 17 18 19 20 V V V V V Eigenvalues -- 0.21083 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07941 0.19045 0.09227 0.17745 0.40716 2 1PX 0.07967 0.22679 0.44251 -0.37060 -0.11929 3 1PY -0.18258 0.36078 0.12676 0.07866 0.09216 4 1PZ -0.10793 0.11602 -0.04474 0.10404 0.05668 5 2 H 1S -0.30250 0.13343 -0.13407 0.08344 -0.15090 6 3 H 1S 0.04509 0.02370 0.34985 -0.45970 -0.39272 7 4 C 1S -0.24504 -0.39094 -0.26638 0.04281 -0.23206 8 1PX -0.04812 0.15177 0.17602 0.22239 0.20513 9 1PY -0.29881 0.22510 0.14655 -0.12025 0.03906 10 1PZ -0.07878 0.03273 0.04460 -0.08831 -0.00872 11 5 H 1S 0.43700 0.15066 0.10873 0.14941 0.18372 12 6 C 1S 0.24504 0.39094 -0.26638 -0.04281 -0.23206 13 1PX -0.04812 0.15177 -0.17601 0.22239 -0.20513 14 1PY 0.29881 -0.22510 0.14655 0.12025 0.03906 15 1PZ -0.07878 0.03273 -0.04460 -0.08831 0.00872 16 7 H 1S -0.43700 -0.15066 0.10873 -0.14941 0.18372 17 8 C 1S -0.07941 -0.19046 0.09227 -0.17745 0.40716 18 1PX 0.07967 0.22679 -0.44251 -0.37060 0.11929 19 1PY 0.18258 -0.36078 0.12676 -0.07866 0.09216 20 1PZ -0.10793 0.11601 0.04474 0.10404 -0.05668 21 9 H 1S -0.04509 -0.02370 0.34986 0.45970 -0.39272 22 10 H 1S 0.30250 -0.13342 -0.13408 -0.08344 -0.15090 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20189 -0.37802 2 1PX -0.07827 -0.06674 3 1PY 0.30177 0.14905 4 1PZ 0.14624 0.06879 5 2 H 1S 0.42512 0.40846 6 3 H 1S 0.02484 0.16872 7 4 C 1S -0.17892 -0.01337 8 1PX 0.11211 -0.02096 9 1PY -0.15714 -0.28332 10 1PZ -0.10947 -0.08061 11 5 H 1S 0.27941 0.20739 12 6 C 1S -0.17892 0.01337 13 1PX -0.11211 -0.02096 14 1PY -0.15714 0.28332 15 1PZ 0.10947 -0.08061 16 7 H 1S 0.27941 -0.20739 17 8 C 1S -0.20188 0.37802 18 1PX 0.07827 -0.06674 19 1PY 0.30177 -0.14905 20 1PZ -0.14624 0.06879 21 9 H 1S 0.02484 -0.16872 22 10 H 1S 0.42511 -0.40846 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03934 1.09642 3 1PY -0.05133 -0.04585 1.06591 4 1PZ -0.00990 -0.02899 0.02954 1.04960 5 2 H 1S 0.55356 0.27000 -0.68617 -0.34103 0.84622 6 3 H 1S 0.55679 -0.79033 0.04338 0.17586 -0.00047 7 4 C 1S 0.32541 0.32354 0.38957 0.09271 0.00428 8 1PX -0.30043 -0.11402 -0.39589 0.05572 0.01144 9 1PY -0.39586 -0.40507 -0.19076 -0.40251 0.01451 10 1PZ -0.09603 0.05720 -0.39992 0.79929 0.00338 11 5 H 1S -0.00798 -0.00466 -0.02166 -0.01318 0.08890 12 6 C 1S -0.00453 -0.01839 0.00049 0.01515 -0.01915 13 1PX 0.01081 0.02878 0.00662 0.00264 0.02848 14 1PY 0.00785 -0.00177 -0.01073 0.03010 0.00012 15 1PZ -0.00459 -0.02118 -0.01216 -0.01014 -0.00393 16 7 H 1S 0.03268 0.04105 0.00353 0.07038 0.00638 17 8 C 1S -0.01059 -0.01277 0.01822 -0.03166 0.00229 18 1PX 0.01277 0.00770 0.00471 -0.00007 -0.00957 19 1PY 0.01822 -0.00471 0.04779 -0.09508 -0.00111 20 1PZ 0.03166 -0.00007 0.09508 -0.13913 -0.00727 21 9 H 1S 0.00386 0.00206 -0.00701 0.01001 -0.00279 22 10 H 1S 0.00229 0.00957 -0.00111 0.00727 0.01500 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 0.97875 9 1PY 0.00991 0.05836 -0.02665 1.03796 10 1PZ 0.00283 0.02515 -0.00895 0.03118 0.99015 11 5 H 1S -0.02233 0.56274 -0.27275 0.68021 0.32790 12 6 C 1S 0.05261 0.26147 0.46082 -0.02297 -0.10670 13 1PX -0.07809 -0.46082 -0.63702 0.02240 0.18322 14 1PY -0.00600 -0.02297 -0.02240 0.09259 0.01957 15 1PZ 0.01772 0.10670 0.18322 -0.01957 0.18095 16 7 H 1S -0.01134 -0.02063 -0.02969 0.01343 -0.01623 17 8 C 1S 0.00386 -0.00453 -0.01081 0.00785 0.00459 18 1PX -0.00206 0.01839 0.02878 0.00177 -0.02118 19 1PY -0.00701 0.00049 -0.00662 -0.01073 0.01216 20 1PZ -0.01001 -0.01515 0.00264 -0.03010 -0.01014 21 9 H 1S 0.00861 0.05261 0.07809 -0.00600 -0.01772 22 10 H 1S -0.00279 -0.01915 -0.02848 0.00012 0.00393 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10586 13 1PX 0.02969 0.01169 0.97875 14 1PY 0.01343 0.05836 0.02665 1.03796 15 1PZ 0.01623 -0.02515 -0.00895 -0.03118 0.99015 16 7 H 1S -0.00237 0.56274 0.27275 0.68021 -0.32790 17 8 C 1S 0.03268 0.32541 0.30043 -0.39586 0.09603 18 1PX -0.04105 -0.32354 -0.11402 0.40507 0.05720 19 1PY 0.00353 0.38957 0.39589 -0.19076 0.39992 20 1PZ -0.07038 -0.09271 0.05572 0.40251 0.79929 21 9 H 1S -0.01134 -0.01424 0.00119 0.00991 -0.00283 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 0.00466 0.03934 1.09642 19 1PY -0.02166 -0.05133 0.04585 1.06591 20 1PZ 0.01318 0.00990 -0.02899 -0.02954 1.04960 21 9 H 1S -0.02233 0.55679 0.79033 0.04338 -0.17586 22 10 H 1S 0.08890 0.55356 -0.27000 -0.68617 0.34103 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 1.09642 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04960 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 0.97875 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99015 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 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03796 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99015 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 1.09642 19 1PY 0.00000 0.00000 0.00000 1.06591 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04960 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 1.09642 3 1PY 1.06591 4 1PZ 1.04960 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97875 9 1PY 1.03796 10 1PZ 0.99015 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97875 14 1PY 1.03796 15 1PZ 0.99015 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09642 19 1PY 1.06591 20 1PZ 1.04960 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 4.331139 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846218 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851161 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112715 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112715 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 0.858767 0.000000 0.000000 0.000000 8 C 0.000000 4.331139 0.000000 0.000000 9 H 0.000000 0.000000 0.851161 0.000000 10 H 0.000000 0.000000 0.000000 0.846218 Mulliken charges: 1 1 C -0.331139 2 H 0.153782 3 H 0.148839 4 C -0.112715 5 H 0.141233 6 C -0.112715 7 H 0.141233 8 C -0.331139 9 H 0.148839 10 H 0.153782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028518 4 C 0.028518 6 C 0.028518 8 C -0.028518 APT charges: 1 1 C -0.427462 2 H 0.168167 3 H 0.195526 4 C -0.085368 5 H 0.149127 6 C -0.085368 7 H 0.149127 8 C -0.427462 9 H 0.195526 10 H 0.168167 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063768 4 C 0.063760 6 C 0.063760 8 C -0.063768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1429 Z= 0.0000 Tot= 0.1429 N-N= 7.061018563896D+01 E-N=-1.143408393980D+02 KE=-1.311229274207D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034303 -1.013612 2 O -0.942013 -0.919942 3 O -0.802807 -0.789229 4 O -0.683132 -0.673590 5 O -0.614212 -0.577698 6 O -0.544806 -0.475373 7 O -0.536740 -0.498318 8 O -0.471865 -0.460883 9 O -0.434981 -0.423345 10 O -0.413294 -0.383718 11 O -0.359014 -0.340440 12 V 0.019453 -0.241441 13 V 0.063575 -0.213486 14 V 0.159979 -0.164500 15 V 0.195754 -0.190144 16 V 0.210835 -0.215651 17 V 0.214462 -0.145263 18 V 0.217532 -0.160804 19 V 0.232870 -0.178394 20 V 0.233341 -0.205502 21 V 0.235903 -0.192344 22 V 0.242621 -0.195019 Total kinetic energy from orbitals=-1.311229274207D+01 Exact polarizability: 50.203 0.000 36.598 3.207 0.000 11.235 Approx polarizability: 30.368 0.000 29.163 1.597 0.000 7.193 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 --- -1.9676 -0.4174 -0.1235 0.5530 1.4356 3.4042 Low frequencies --- 77.8828 281.9800 431.2807 Diagonal vibrational polarizability: 1.8279991 2.9985522 5.6188248 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 -- 77.8828 281.9800 431.2807 Red. masses -- 1.6806 2.2344 1.3835 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7319 7.4242 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 0.25 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 -0.25 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 -- 601.7489 675.1874 915.3994 Red. masses -- 1.7105 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8425 0.5705 5.0022 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 0.26 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 0.26 -0.24 -0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3359 972.9459 1038.6814 Red. masses -- 1.1660 1.3853 1.5462 Frc consts -- 0.6010 0.7726 0.9829 IR Inten -- 28.9692 4.8007 38.7373 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 -- 1045.1689 1046.8593 1136.8777 Red. masses -- 1.3422 1.3380 1.6112 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.1349 134.7822 0.0669 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.11 -0.03 0.05 -0.10 0.02 0.05 0.02 2 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 -- 1259.3489 1285.9398 1328.6387 Red. masses -- 1.1427 1.3862 1.0873 Frc consts -- 1.0677 1.3505 1.1309 IR Inten -- 0.3131 0.2117 10.9247 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 -- 1350.5112 1778.4037 1789.4714 Red. masses -- 1.2726 8.4045 9.0936 Frc consts -- 1.3675 15.6612 17.1567 IR Inten -- 24.4676 2.3405 0.9398 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 -- 2721.5677 2723.6027 2746.5579 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7345 4.8128 IR Inten -- 34.3673 0.0495 73.6882 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 -- 2752.6174 2784.5657 2790.5984 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3343 140.9345 74.7302 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 0.05 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 -0.05 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 -- 83.87626 322.62852 390.87355 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) 1.03264 0.26846 0.22159 Rotational constants (GHZ): 21.51671 5.59387 4.61720 Zero-point vibrational energy 206183.4 (Joules/Mol) 49.27901 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.06 405.71 620.52 865.78 971.44 (Kelvin) 1317.05 1345.74 1399.85 1494.43 1503.76 1506.20 1635.71 1811.92 1850.18 1911.61 1943.08 2558.72 2574.65 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= 0.051313 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.622 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 7.864 Vibration 1 0.599 1.964 3.944 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 0.249930D-23 -23.602182 -54.346032 Total V=0 0.330783D+13 12.519543 28.827313 Vib (Bot) 0.434681D-35 -35.361829 -81.423621 Vib (Bot) 1 0.264513D+01 0.422447 0.972721 Vib (Bot) 2 0.681114D+00 -0.166780 -0.384026 Vib (Bot) 3 0.403599D+00 -0.394050 -0.907333 Vib (Bot) 4 0.247696D+00 -0.606080 -1.395551 Vib (V=0) 0.575302D+01 0.759896 1.749724 Vib (V=0) 1 0.319197D+01 0.504059 1.160640 Vib (V=0) 2 0.134494D+01 0.128701 0.296346 Vib (V=0) 3 0.114257D+01 0.057882 0.133277 Vib (V=0) 4 0.105799D+01 0.024482 0.056371 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368159D+05 4.566035 10.513685 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000634 0.000003456 -0.000000437 2 1 0.000001104 0.000000192 0.000001947 3 1 0.000000043 0.000000108 0.000000021 4 6 -0.000001797 -0.000005692 -0.000003285 5 1 0.000000325 0.000000693 0.000001657 6 6 0.000005440 0.000003068 0.000003352 7 1 -0.000000631 -0.000000426 -0.000001675 8 6 -0.000003760 -0.000000184 0.000000370 9 1 -0.000000138 -0.000000078 -0.000000007 10 1 0.000000048 -0.000001137 -0.000001943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005692 RMS 0.000002163 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004101 RMS 0.000001477 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10478 Eigenvalues --- 0.10540 0.10952 0.11244 0.13354 0.14009 Eigenvalues --- 0.26893 0.26927 0.27509 0.27646 0.28096 Eigenvalues --- 0.28164 0.42687 0.77718 0.78880 Angle between quadratic step and forces= 75.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047634 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 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 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A3 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A4 2.12015 0.00000 0.00000 -0.00001 -0.00001 2.12013 A5 2.16678 0.00000 0.00000 0.00002 0.00002 2.16680 A6 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A7 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A8 2.16678 0.00000 0.00000 0.00001 0.00001 2.16680 A9 2.12015 0.00000 0.00000 -0.00001 -0.00001 2.12013 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 D1 3.13197 0.00000 0.00000 0.00006 0.00006 3.13203 D2 0.00482 0.00000 0.00000 0.00002 0.00002 0.00484 D3 -0.00177 0.00000 0.00000 0.00003 0.00003 -0.00174 D4 -3.12892 0.00000 0.00000 -0.00001 -0.00001 -3.12893 D5 2.37624 0.00000 0.00000 0.00085 0.00085 2.37710 D6 -0.77887 0.00000 0.00000 0.00089 0.00089 -0.77798 D7 -0.75183 0.00000 0.00000 0.00081 0.00081 -0.75101 D8 2.37624 0.00000 0.00000 0.00085 0.00085 2.37710 D9 -3.12892 0.00000 0.00000 -0.00001 -0.00001 -3.12893 D10 0.00482 0.00000 0.00000 0.00002 0.00002 0.00484 D11 -0.00177 0.00000 0.00000 0.00003 0.00003 -0.00174 D12 3.13197 0.00000 0.00000 0.00006 0.00006 3.13203 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-1.755375D-09 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) 113.2782 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4623 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2582 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4755 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1474 -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) 124.1474 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4755 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.2582 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4623 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2782 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4489 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2764 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1014 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.274 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.1487 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.626 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.0765 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.1488 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -179.274 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.2764 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -0.1015 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 179.4489 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C4H6|EGN14|24-Nov-2016|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.5728931024,-1.5025104137,-0.1513312329|H,0.364 5769092,-1.8100118096,-0.5934283319|H,-1.2474318657,-2.3253779863,0.03 45217179|C,-0.8722674498,-0.2338106847,0.1293974491|H,-1.8351481858,0. 0419664214,0.5688686491|C,0.0245916249,0.9027948625,-0.1294042548|H,-0 .4675567777,1.7751320376,-0.5688866619|C,1.3281263606,0.9066935888,0.1 513361331|H,1.9715546436,1.7541092688,-0.0345179214|H,1.8452198429,0.0 664487152,0.5934444537||Version=EM64W-G09RevD.01|State=1-A|HF=0.046452 2|RMSD=3.788e-010|RMSF=2.163e-006|ZeroPoint=0.0785311|Thermal=0.083448 |Dipole=-0.0441296,0.0348211,-0.0000006|DipoleDeriv=-0.3968207,-0.0309 522,0.0015652,-0.0988703,-0.4736671,0.0012262,-0.0037825,-0.0199911,-0 .4118967,0.1552744,-0.122084,-0.0312668,-0.0163041,0.1443555,0.0029172 ,0.0078798,0.0514274,0.20487,0.1847072,0.1156401,0.0285636,0.0487516,0 .234714,-0.0000869,0.0085994,-0.0384267,0.1671583,-0.0985927,0.1323684 ,0.0117781,0.1119028,-0.0284897,-0.0085929,-0.0143422,0.0063501,-0.129 0204,0.19653,-0.0799232,-0.021313,-0.040871,0.0819661,0.0129583,-0.041 9777,0.0350556,0.1688863,-0.0875339,0.1145473,-0.0110969,0.135013,-0.0 395485,0.0094573,0.0095111,-0.0124715,-0.1290203,0.1154849,-0.0602505, 0.0175597,-0.0993026,0.1630101,-0.0177157,0.0438574,-0.0326743,0.16888 72,-0.4401455,-0.1092304,0.0008291,-0.0413126,-0.4303421,0.0018072,-0. 0185633,-0.008329,-0.4118969,0.1948253,0.051171,-0.0067277,0.118059,0. 2245964,0.0277608,-0.0393737,-0.0005733,0.1671576,0.176248,-0.0112888, 0.0101088,-0.1170679,0.1233813,-0.0297315,0.0481853,0.0196248,0.204870 6|Polar=41.7250745,6.4972841,44.8324627,2.7522041,3.4876899,11.4787249 |HyperPolar=-1.4524288,1.6540225,-1.1836849,0.4261094,-4.000811,-0.956 6959,4.0008054,-0.6734472,0.5313386,-0.0000136|PG=C01 [X(C4H6)]|NImag= 0||0.39750747,-0.07919254,0.82416812,-0.12430582,0.12055388,0.19711658 ,-0.18029222,0.04646733,0.06507720,0.20765001,0.04440204,-0.04955771,- 0.01971589,-0.06096108,0.06903229,0.06496258,-0.02112972,-0.07362419,- 0.08718363,0.03205201,0.06429768,-0.11240781,-0.09223490,0.01873820,-0 .01798972,-0.01399561,0.00959903,0.12344685,-0.08925278,-0.14309512,0. 02559182,-0.00198045,0.00378806,0.00025663,0.10781425,0.18466898,0.019 24576,0.02661847,-0.04646865,0.01111539,0.00538144,0.00436421,-0.02979 920,-0.02596453,0.03181638,-0.09785497,0.12501012,0.03123151,-0.009674 79,0.02985800,0.01164670,0.00510896,-0.01737998,-0.00268095,0.45546152 ,0.11476876,-0.55594617,-0.11248429,0.01598146,-0.01947037,-0.00954654 ,-0.00228037,-0.04245777,-0.00414773,-0.04242722,0.88089848,0.03062957 ,-0.11526384,-0.08403362,0.00913408,-0.01601717,0.00071361,-0.00017641 ,0.00125445,0.00606411,-0.12649540,0.09873690,0.20891529,-0.01177243,0 .01605980,0.00966124,0.00100903,0.00028043,0.00345981,0.00030385,0.000 55377,-0.00162821,-0.17637806,0.04268836,0.06189412,0.21593753,0.02979 410,-0.01937540,-0.01566326,0.00025209,-0.00256777,-0.00142128,0.00063 740,-0.00051267,0.00000641,0.03956637,-0.04465927,-0.01563799,-0.04806 308,0.06861269,0.01175657,-0.01064844,0.00046349,0.00352591,-0.0015890 4,0.00754542,-0.00164091,0.00013666,-0.00293487,0.06102101,-0.01527371 ,-0.07107933,-0.08763670,0.02468046,0.06306749,0.00836340,-0.01617434, 0.00007392,-0.00013809,0.00070213,-0.00227762,0.00115608,0.00027800,0. 00370913,-0.13676316,-0.08868726,0.02252137,-0.02915834,-0.02003793,0. 01163864,0.87707749,-0.01734799,-0.05337477,0.00135987,0.00053534,-0.0 0089501,0.00004886,0.00001521,-0.00230957,-0.00185126,-0.10317251,-0.1 8264155,0.03304321,-0.00984510,0.00073305,0.00191806,0.05839531,0.4592 7810,-0.00277278,-0.00113752,0.00679276,-0.00178473,0.00030562,-0.0035 8836,0.00360561,-0.00156725,0.00776263,0.02689951,0.02958867,-0.074218 61,0.01387547,0.00805310,0.00267150,0.12545402,-0.10006490,0.20891909, -0.00131831,-0.00165288,-0.00005081,0.00000525,0.00013213,0.00023323,- 0.00007420,-0.00012619,-0.00056570,0.00587556,-0.01166044,0.00460538,0 .00014547,-0.00081292,0.00027948,-0.07038869,0.06491047,-0.02960443,0. 09832358,-0.00129844,-0.00054353,0.00056102,0.00009320,-0.00003850,0.0 0038242,-0.00034170,-0.00019440,-0.00082320,-0.00146769,-0.03430069,0. 01536818,-0.00043833,-0.00015373,0.00023973,0.06803245,-0.15064727,0.0 5656130,-0.07618653,0.18622466,0.00031215,0.00106106,-0.00006107,-0.00 001991,-0.00010163,0.00022329,-0.00001631,0.00019210,-0.00009228,-0.00 084130,0.01176576,0.00267133,0.00016816,0.00032756,0.00019639,-0.02904 710,0.05579683,-0.07108072,0.04438632,-0.07949541,0.06306952,-0.002124 66,0.00140974,-0.00053120,-0.00067600,0.00002273,-0.00004686,0.0005627 0,0.00028246,0.00048520,-0.04245287,-0.02832588,-0.00046170,0.00008211 ,-0.00131799,0.00095938,-0.58540195,0.00842266,-0.11923116,-0.02933573 ,0.01185972,-0.01309105,0.83691274,-0.00229652,-0.00233671,-0.00033123 ,-0.00003057,-0.00002760,-0.00047524,0.00045109,0.00010113,0.00096075, -0.02949950,-0.00255849,-0.00296151,-0.00096356,-0.00194397,0.00055037 ,-0.00181865,-0.06839635,0.00298262,0.02559396,-0.00181172,0.00895794, 0.02588397,0.38475806,-0.00019861,-0.00059364,0.00030621,0.00025839,0. 00003654,-0.00013642,-0.00015874,0.00009664,-0.00035515,0.00130517,0.0 0038797,0.00679278,0.00055746,0.00008107,-0.00006106,-0.11666774,0.004 21458,-0.08403584,-0.01748115,0.00575365,0.00046310,0.14616345,-0.0928 6131,0.19712072,-0.00003984,0.00013837,0.00013091,0.00003897,-0.000040 10,-0.00017474,0.00002380,-0.00010841,0.00021351,-0.00218839,-0.000521 81,-0.00236292,-0.00008206,-0.00012806,0.00019062,-0.03543786,-0.02707 579,0.00126092,-0.00073795,0.00030467,0.00051456,-0.10038439,-0.086377 60,0.02053235,0.13258417,0.00030702,0.00070366,-0.00013191,0.00026226, -0.00008699,0.00002047,-0.00028740,-0.00007085,-0.00016668,-0.00078460 ,0.00103499,0.00314230,-0.00034359,-0.00018655,0.00002881,-0.01197624, -0.00191093,0.00012013,0.00038830,0.00052909,-0.00156416,-0.08935971,- 0.15511850,0.02417637,0.10999929,0.17553139,0.00082157,0.00069534,-0.0 0035515,0.00000856,-0.00009577,0.00026382,-0.00021176,0.00016889,-0.00 042000,-0.00266322,0.00317692,0.00776254,-0.00066906,-0.00074164,-0.00 009228,-0.00341077,-0.00357225,0.00606411,0.00038493,-0.00158209,-0.00 293484,0.02141283,0.02490880,-0.04646867,-0.01832215,-0.03502084,0.031 81662,-0.00006089,0.00016982,-0.00002456,0.00006771,-0.00040091,-0.000 21855,-0.00013043,-0.00008061,-0.00009514,-0.00113398,0.00046401,0.000 71234,-0.00008710,0.00011004,-0.00009422,-0.02930883,0.02516267,-0.017 70274,-0.00249472,-0.00055747,-0.00236558,-0.07718243,0.06905749,-0.03 431089,0.00622379,-0.00820556,0.00264885,0.10410702,0.00011651,-0.0006 4270,0.00025981,-0.00061957,-0.00017632,-0.00018729,0.00022175,0.00008 241,-0.00001395,0.00029722,0.00010084,-0.00166474,0.00007112,0.0000538 5,-0.00004300,0.01128620,0.00016407,0.00515860,-0.00058581,0.00093606, 0.00305971,0.07112278,-0.15266597,0.05870868,0.00380954,-0.02042529,0. 01206239,-0.08571973,0.17257313,-0.00045131,-0.00015610,-0.00013643,-0 .00013132,-0.00025612,-0.00005901,0.00006054,-0.00016519,0.00026382,0. 00057725,-0.00220383,-0.00358832,0.00031769,0.00031578,0.00022329,-0.0 1199379,0.00910732,0.00071323,-0.00218704,0.00303444,0.00754533,-0.035 65932,0.05826838,-0.07362573,-0.00198287,0.00939563,0.00436405,0.05145 050,-0.07734029,0.06429981||0.00000063,-0.00000346,0.00000044,-0.00000 110,-0.00000019,-0.00000195,-0.00000004,-0.00000011,-0.00000002,0.0000 0180,0.00000569,0.00000329,-0.00000033,-0.00000069,-0.00000166,-0.0000 0544,-0.00000307,-0.00000335,0.00000063,0.00000043,0.00000167,0.000003 76,0.00000018,-0.00000037,0.00000014,0.00000008,0.,-0.00000005,0.00000 114,0.00000194|||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:20:32 2016.