Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5244. 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 freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- 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 estimate D2E/DX2 ! ! R2 R(1,3) 1.0803 estimate D2E/DX2 ! ! R3 R(1,4) 1.3352 estimate D2E/DX2 ! ! R4 R(4,5) 1.0947 estimate D2E/DX2 ! ! R5 R(4,6) 1.4682 estimate D2E/DX2 ! ! R6 R(6,7) 1.0946 estimate D2E/DX2 ! ! R7 R(6,8) 1.3354 estimate D2E/DX2 ! ! R8 R(8,9) 1.0804 estimate D2E/DX2 ! ! R9 R(8,10) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.153 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.8106 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.0364 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.3749 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.3072 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3179 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.3462 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.3018 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.3521 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.0387 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.821 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.1404 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 180.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 0.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -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 ********************************************************************** 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 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059507 -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 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 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 -- first step. ITU= 0 Eigenvalues --- 0.01186 0.02113 0.02114 0.02943 0.02943 Eigenvalues --- 0.02946 0.02946 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34274 0.34290 0.35906 0.35912 0.35951 Eigenvalues --- 0.35955 0.35956 0.58250 0.58289 RFO step: Lambda=-1.11650893D-07 EMin= 1.18638463D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023822 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04228 0.00000 0.00000 0.00001 0.00001 2.04229 R2 2.04150 0.00002 0.00000 0.00007 0.00007 2.04157 R3 2.52321 0.00011 0.00000 0.00020 0.00020 2.52340 R4 2.06870 -0.00003 0.00000 -0.00010 -0.00010 2.06860 R5 2.77453 0.00004 0.00000 0.00011 0.00011 2.77464 R6 2.06844 0.00002 0.00000 0.00006 0.00006 2.06851 R7 2.52352 -0.00010 0.00000 -0.00017 -0.00017 2.52335 R8 2.04159 0.00000 0.00000 -0.00001 -0.00001 2.04158 R9 2.04220 0.00001 0.00000 0.00004 0.00004 2.04224 A1 1.97489 -0.00002 0.00000 -0.00013 -0.00013 1.97476 A2 2.16090 0.00001 0.00000 0.00005 0.00005 2.16095 A3 2.14739 0.00001 0.00000 0.00009 0.00009 2.14748 A4 2.10094 0.00003 0.00000 0.00015 0.00015 2.10108 A5 2.18702 -0.00004 0.00000 -0.00016 -0.00016 2.18686 A6 1.99522 0.00001 0.00000 0.00002 0.00002 1.99524 A7 1.99572 -0.00004 0.00000 -0.00027 -0.00027 1.99545 A8 2.18693 -0.00003 0.00000 -0.00015 -0.00015 2.18678 A9 2.10054 0.00007 0.00000 0.00042 0.00042 2.10096 A10 2.14743 0.00000 0.00000 0.00003 0.00003 2.14746 A11 2.16108 -0.00001 0.00000 -0.00006 -0.00006 2.16102 A12 1.97467 0.00001 0.00000 0.00004 0.00004 1.97471 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-5.582545D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0803 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3352 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0947 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4682 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3354 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.153 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8106 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0364 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3749 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3072 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3179 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3462 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.3018 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3521 -DE/DX = 0.0001 ! ! A10 A(6,8,9) 123.0387 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.821 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1404 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C4H6|EGN14|24-Nov-2016|0| |# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full||Title Card Required||0,1|C,-0.531947,-1.498378,0.|H,0.499388,-1. 821374,0.|H,-1.234168,-2.319335,0.|C,-0.909404,-0.217617,0.|H,-1.97180 7,0.046363,0.|C,0.,0.935051,0.|H,-0.503416,1.906988,0.|C,1.333597,0.86 5858,0.|H,1.968752,1.739792,0.|H,1.887777,-0.061914,0.||Version=EM64W- G09RevD.01|State=1-A'|HF=0.0469143|RMSD=7.904e-009|RMSF=5.429e-005|Dip ole=-0.0224095,0.0177855,0.|PG=CS [SG(C4H6)]||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET 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 14:25:09 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,-0.531947,-1.498378,0. H,0,0.499388,-1.821374,0. H,0,-1.234168,-2.319335,0. C,0,-0.909404,-0.217617,0. H,0,-1.971807,0.046363,0. C,0,0.,0.935051,0. H,0,-0.503416,1.906988,0. C,0,1.333597,0.865858,0. H,0,1.968752,1.739792,0. H,0,1.887777,-0.061914,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 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= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531947 -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 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. 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') 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. SCF Done: E(RPM6) = 0.469142632913E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-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 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=871930. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.70D-01 Max=2.76D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.67D-02 Max=3.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.60D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.13D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.15D-04 Max=8.46D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.62D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.19D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.95D-07 Max=9.25D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=3.57D-08 Max=1.08D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=1.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -0.02368 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 -0.417525 2 H 0.158494 3 H 0.198347 4 C -0.088038 5 H 0.148768 6 C -0.088125 7 H 0.148755 8 C -0.417497 9 H 0.198330 10 H 0.158491 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060684 4 C 0.060730 6 C 0.060630 8 C -0.060676 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=-1.145168483448D+02 KE=-1.311516745228D+01 Symmetry A' KE=-1.164047057064D+01 Symmetry A" KE=-1.474696881646D+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=-1.311516745228D+01 Exact polarizability: 44.253 6.697 47.445 0.000 0.000 6.698 Approx polarizability: 31.803 0.132 31.859 0.000 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -83.2537 -8.0988 -4.1539 -0.0053 -0.0015 0.0380 Low frequencies --- 5.6511 283.2538 479.2234 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5962011 1.6209529 6.0242122 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 -- -83.2533 283.2537 479.2234 Red. masses -- 1.5046 2.5508 1.1349 Frc consts -- 0.0061 0.1206 0.1536 IR Inten -- 0.0000 0.5860 7.9491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.20 0.14 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.46 0.29 0.40 0.00 0.00 0.00 -0.39 3 1 0.00 0.00 -0.11 0.42 -0.04 0.00 0.00 0.00 0.54 4 6 0.00 0.00 -0.13 -0.08 0.06 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 -0.09 -0.07 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 -0.08 0.06 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 0.50 0.05 0.11 0.00 0.00 0.00 0.22 8 6 0.00 0.00 -0.08 -0.09 -0.23 0.00 0.00 0.00 0.04 9 1 0.00 0.00 0.11 0.13 -0.40 0.00 0.00 0.00 0.54 10 1 0.00 0.00 -0.46 -0.32 -0.37 0.00 0.00 0.00 -0.39 4 5 6 A' A" A' Frequencies -- 559.1689 680.6673 910.6445 Red. masses -- 2.3530 1.3048 1.5076 Frc consts -- 0.4335 0.3562 0.7366 IR Inten -- 0.1806 0.0000 4.4485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.00 0.00 0.00 -0.01 0.09 0.09 0.00 2 1 -0.15 -0.49 0.00 0.00 0.00 0.40 -0.10 -0.39 0.00 3 1 -0.33 0.16 0.00 0.00 0.00 -0.56 -0.36 0.43 0.00 4 6 0.23 -0.02 0.00 0.00 0.00 0.12 0.06 0.06 0.00 5 1 0.18 -0.09 0.00 0.00 0.00 0.12 0.02 -0.06 0.00 6 6 -0.07 0.22 0.00 0.00 0.00 -0.12 -0.04 -0.07 0.00 7 1 -0.13 0.16 0.00 0.00 0.00 -0.12 0.06 -0.01 0.00 8 6 -0.09 -0.03 0.00 0.00 0.00 0.01 -0.06 -0.11 0.00 9 1 0.23 -0.28 0.00 0.00 0.00 0.56 -0.50 0.25 0.00 10 1 -0.45 -0.26 0.00 0.00 0.00 -0.40 0.35 0.19 0.00 7 8 9 A" A" A" Frequencies -- 937.5695 985.4799 1041.9536 Red. masses -- 1.1598 1.4439 1.3554 Frc consts -- 0.6007 0.8262 0.8670 IR Inten -- 40.5499 0.0002 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 2 1 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 -0.51 3 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 5 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 7 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 8 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 9 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.48 10 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.50 10 11 12 A' A" A' Frequencies -- 1043.9270 1048.8901 1132.9445 Red. masses -- 1.5817 1.3260 1.7285 Frc consts -- 1.0156 0.8595 1.3072 IR Inten -- 28.3695 157.4463 0.2421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.00 0.00 0.00 -0.12 -0.04 0.06 0.00 2 1 0.09 0.40 0.00 0.00 0.00 0.51 0.07 0.34 0.00 3 1 0.33 -0.38 0.00 0.00 0.00 0.47 0.04 0.03 0.00 4 6 0.11 0.01 0.00 0.00 0.00 0.03 0.16 0.05 0.00 5 1 0.14 0.18 0.00 0.00 0.00 0.05 0.26 0.53 0.00 6 6 -0.01 0.10 0.00 0.00 0.00 0.03 -0.01 -0.17 0.00 7 1 0.15 0.18 0.00 0.00 0.00 0.05 -0.46 -0.37 0.00 8 6 -0.04 -0.11 0.00 0.00 0.00 -0.12 -0.07 0.03 0.00 9 1 -0.45 0.23 0.00 0.00 0.00 0.48 -0.02 -0.04 0.00 10 1 0.36 0.18 0.00 0.00 0.00 0.51 -0.31 -0.15 0.00 13 14 15 A' A' A' Frequencies -- 1268.7093 1299.6023 1330.9042 Red. masses -- 1.1186 1.2642 1.1004 Frc consts -- 1.0608 1.2581 1.1484 IR Inten -- 0.5140 0.0133 10.2143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.05 -0.01 0.00 -0.02 0.04 0.00 2 1 0.03 0.25 0.00 -0.07 -0.34 0.00 -0.17 -0.43 0.00 3 1 -0.08 0.07 0.00 0.09 -0.07 0.00 0.38 -0.30 0.00 4 6 0.04 0.02 0.00 -0.09 -0.04 0.00 0.00 0.04 0.00 5 1 -0.14 -0.63 0.00 0.09 0.59 0.00 -0.06 -0.19 0.00 6 6 0.01 0.04 0.00 0.01 0.09 0.00 0.04 0.01 0.00 7 1 -0.58 -0.28 0.00 -0.55 -0.22 0.00 -0.17 -0.11 0.00 8 6 0.04 -0.04 0.00 0.02 -0.05 0.00 0.05 -0.01 0.00 9 1 0.08 -0.06 0.00 0.09 -0.07 0.00 -0.38 0.30 0.00 10 1 0.24 0.09 0.00 0.31 0.14 0.00 -0.38 -0.27 0.00 16 17 18 A' A' A' Frequencies -- 1351.6642 1774.7669 1778.2500 Red. masses -- 1.2917 9.0257 8.1854 Frc consts -- 1.3904 16.7499 15.2502 IR Inten -- 31.9453 0.2019 0.1432 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.00 -0.09 0.32 0.00 0.12 -0.40 0.00 2 1 0.17 0.39 0.00 -0.19 0.02 0.00 0.24 -0.02 0.00 3 1 -0.42 0.32 0.00 0.09 0.14 0.00 -0.18 -0.14 0.00 4 6 -0.06 -0.07 0.00 0.00 -0.42 0.00 -0.12 0.46 0.00 5 1 0.01 0.14 0.00 0.13 -0.19 0.00 -0.23 -0.18 0.00 6 6 0.05 0.07 0.00 0.51 0.09 0.00 0.38 -0.03 0.00 7 1 -0.13 -0.04 0.00 0.18 -0.14 0.00 -0.16 -0.24 0.00 8 6 0.07 -0.02 0.00 -0.42 0.01 0.00 -0.34 0.02 0.00 9 1 -0.41 0.34 0.00 -0.13 -0.16 0.00 -0.07 -0.17 0.00 10 1 -0.34 -0.26 0.00 -0.08 0.23 0.00 -0.06 0.18 0.00 19 20 21 A' A' A' Frequencies -- 2719.7699 2722.4109 2744.7696 Red. masses -- 1.0797 1.0847 1.0821 Frc consts -- 4.7055 4.7368 4.8033 IR Inten -- 31.3867 1.1593 48.4602 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.04 -0.01 0.00 2 1 -0.41 0.16 0.00 0.42 -0.16 0.00 0.24 -0.10 0.00 3 1 -0.23 -0.31 0.00 0.25 0.34 0.00 0.18 0.24 0.00 4 6 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.05 0.01 0.00 5 1 0.39 -0.10 0.00 -0.30 0.08 0.00 0.58 -0.15 0.00 6 6 0.01 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.04 0.00 7 1 -0.18 0.35 0.00 -0.15 0.28 0.00 -0.27 0.51 0.00 8 6 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 9 1 -0.25 -0.29 0.00 -0.28 -0.33 0.00 0.19 0.23 0.00 10 1 0.24 -0.36 0.00 0.26 -0.38 0.00 -0.14 0.20 0.00 22 23 24 A' A' A' Frequencies -- 2754.2308 2782.7513 2789.3199 Red. masses -- 1.0850 1.0552 1.0544 Frc consts -- 4.8492 4.8144 4.8332 IR Inten -- 134.4188 142.1168 73.8175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.01 -0.04 0.00 -0.01 0.04 0.00 2 1 0.19 -0.08 0.00 -0.47 0.15 0.00 0.47 -0.15 0.00 3 1 0.13 0.18 0.00 0.33 0.38 0.00 -0.33 -0.39 0.00 4 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.60 -0.16 0.00 -0.04 0.01 0.00 0.02 -0.01 0.00 6 6 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.30 -0.57 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 8 6 0.00 0.03 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 9 1 -0.15 -0.18 0.00 0.30 0.41 0.00 0.30 0.41 0.00 10 1 0.12 -0.17 0.00 0.25 -0.42 0.00 0.25 -0.42 0.00 ------------------- - 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 -- 87.14979 307.78188 394.93167 X 0.61945 0.78503 0.00000 Y 0.78503 -0.61945 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99385 0.28141 0.21931 Rotational constants (GHZ): 20.70850 5.86370 4.56976 1 imaginary frequencies ignored. Zero-point vibrational energy 205882.5 (Joules/Mol) 49.20711 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.54 689.49 804.52 979.33 1310.21 (Kelvin) 1348.95 1417.88 1499.14 1501.98 1509.12 1630.05 1825.39 1869.84 1914.87 1944.74 2553.49 2558.50 3913.14 3916.94 3949.11 3962.72 4003.75 4013.20 Zero-point correction= 0.078417 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083478 Thermal correction to Gibbs Free Energy= 0.052312 Sum of electronic and zero-point Energies= 0.125331 Sum of electronic and thermal Energies= 0.129448 Sum of electronic and thermal Enthalpies= 0.130392 Sum of electronic and thermal Free Energies= 0.099226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.791 14.153 65.594 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.191 3.835 Vibration 1 0.682 1.705 1.514 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.867587D-24 -24.061687 -55.404082 Total V=0 0.101702D+13 12.007329 27.647898 Vib (Bot) 0.150778D-35 -35.821661 -82.482423 Vib (Bot) 1 0.677591D+00 -0.169032 -0.389211 Vib (Bot) 2 0.349227D+00 -0.456892 -1.052032 Vib (Bot) 3 0.278178D+00 -0.555678 -1.279496 Vib (V=0) 0.176748D+01 0.247355 0.569557 Vib (V=0) 1 0.134210D+01 0.127784 0.294235 Vib (V=0) 2 0.110989D+01 0.045278 0.104257 Vib (V=0) 3 0.107217D+01 0.030265 0.069688 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368436D+05 4.566362 10.514437 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059507 -0.000059073 0.000000000 2 1 -0.000002301 -0.000014141 0.000000000 3 1 -0.000002824 -0.000030233 0.000000000 4 6 -0.000129246 0.000081049 0.000000000 5 1 0.000035631 0.000001338 0.000000000 6 6 0.000197501 0.000055884 0.000000000 7 1 -0.000056924 -0.000004671 0.000000000 8 6 -0.000099497 -0.000011725 0.000000000 9 1 -0.000002415 -0.000002095 0.000000000 10 1 0.000000568 -0.000016333 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 0.000114601 RMS 0.000033866 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 --- -0.00094 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 Eigenvalue 1 is -9.45D-04 should be greater than 0.000000 Eigenvector: D6 D8 D5 D7 D1 1 -0.51726 -0.49951 -0.49948 -0.48173 -0.02235 D12 D3 D11 D9 D4 1 -0.02234 -0.01124 -0.01123 0.00755 0.00751 Angle between quadratic step and forces= 40.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031857 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.89D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04228 0.00000 0.00000 -0.00001 -0.00001 2.04228 R2 2.04150 0.00002 0.00000 0.00008 0.00008 2.04158 R3 2.52321 0.00011 0.00000 0.00014 0.00014 2.52334 R4 2.06870 -0.00003 0.00000 -0.00020 -0.00020 2.06849 R5 2.77453 0.00004 0.00000 0.00023 0.00023 2.77476 R6 2.06844 0.00002 0.00000 0.00005 0.00005 2.06849 R7 2.52352 -0.00010 0.00000 -0.00018 -0.00018 2.52334 R8 2.04159 0.00000 0.00000 -0.00001 -0.00001 2.04158 R9 2.04220 0.00001 0.00000 0.00008 0.00008 2.04228 A1 1.97489 -0.00002 0.00000 -0.00021 -0.00021 1.97469 A2 2.16090 0.00001 0.00000 0.00009 0.00009 2.16099 A3 2.14739 0.00001 0.00000 0.00012 0.00012 2.14751 A4 2.10094 0.00003 0.00000 0.00022 0.00022 2.10116 A5 2.18702 -0.00004 0.00000 -0.00026 -0.00026 2.18676 A6 1.99522 0.00001 0.00000 0.00005 0.00005 1.99527 A7 1.99572 -0.00004 0.00000 -0.00045 -0.00045 1.99527 A8 2.18693 -0.00003 0.00000 -0.00017 -0.00017 2.18676 A9 2.10054 0.00007 0.00000 0.00062 0.00062 2.10116 A10 2.14743 0.00000 0.00000 0.00008 0.00008 2.14751 A11 2.16108 -0.00001 0.00000 -0.00009 -0.00009 2.16099 A12 1.97467 0.00001 0.00000 0.00001 0.00001 1.97469 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000713 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-7.240936D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0803 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3352 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0947 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4682 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3354 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.153 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8106 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0364 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3749 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3072 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3179 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3462 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.3018 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3521 -DE/DX = 0.0001 ! ! A10 A(6,8,9) 123.0387 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.821 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1404 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 180.0 -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,-0.531947,-1.498378,0.|H,0.499388,-1.821374,0.|H, -1.234168,-2.319335,0.|C,-0.909404,-0.217617,0.|H,-1.971807,0.046363,0 .|C,0.,0.935051,0.|H,-0.503416,1.906988,0.|C,1.333597,0.865858,0.|H,1. 968752,1.739792,0.|H,1.887777,-0.061914,0.||Version=EM64W-G09RevD.01|S tate=1-A'|HF=0.0469143|RMSD=1.420e-009|RMSF=5.429e-005|ZeroPoint=0.078 4165|Thermal=0.0825335|Dipole=-0.0224095,0.0177855,0.|DipoleDeriv=-0.3 846738,-0.0314402,0.,-0.0997464,-0.4659729,0.,0.,0.,-0.4019283,0.13581 08,-0.1375293,0.,-0.0192529,0.1467518,0.,0.,0.,0.1929183,0.1827431,0.1 273717,0.,0.0579997,0.2390728,0.,0.,0.,0.1732251,-0.0384412,0.1438855, 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:25:12 2016.