Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6940. 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 01-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\butadien eopt2MO.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 1.5056 -0.51066 0.00037 H 1.12016 -1.5203 0.00187 H 2.58514 -0.46833 -0.00038 C 0.73418 0.5793 -0.00048 H 1.18525 1.57666 -0.00194 C -0.73416 0.57929 0.00047 H -1.18507 1.57666 0.00197 C -1.50563 -0.51063 -0.00038 H -2.58515 -0.46819 0.00043 H -1.12025 -1.52031 -0.00186 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) 1.0804 estimate D2E/DX2 ! ! R3 R(1,4) 1.3353 estimate D2E/DX2 ! ! R4 R(4,5) 1.0946 estimate D2E/DX2 ! ! R5 R(4,6) 1.4683 estimate D2E/DX2 ! ! R6 R(6,7) 1.0946 estimate D2E/DX2 ! ! R7 R(6,8) 1.3353 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) 113.1402 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.8167 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.0431 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.3761 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.2882 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3357 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.3271 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.2921 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.3808 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.04 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.8171 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.1429 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9955 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0009 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0034 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9997 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.8598 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -0.1411 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -0.1367 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 179.8624 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 179.9966 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 0.0005 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -0.0044 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 179.9995 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505596 -0.510660 0.000367 2 1 0 1.120160 -1.520304 0.001873 3 1 0 2.585135 -0.468328 -0.000377 4 6 0 0.734182 0.579301 -0.000478 5 1 0 1.185246 1.576662 -0.001937 6 6 0 -0.734162 0.579289 0.000469 7 1 0 -1.185068 1.576655 0.001971 8 6 0 -1.505628 -0.510629 -0.000375 9 1 0 -2.585149 -0.468185 0.000427 10 1 0 -1.120246 -1.520305 -0.001859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080715 0.000000 3 H 1.080369 1.803555 0.000000 4 C 1.335326 2.134789 2.126865 0.000000 5 H 2.111763 3.097652 2.478240 1.094619 0.000000 6 C 2.490884 2.801215 3.480695 1.468344 2.163073 7 H 3.405372 3.860729 4.289101 2.162924 2.370317 8 C 3.011224 2.813221 4.090982 2.490923 3.405523 9 H 4.090966 3.851788 5.170284 3.480688 4.289205 10 H 2.813260 2.240409 3.851819 2.801294 3.860893 6 7 8 9 10 6 C 0.000000 7 H 1.094558 0.000000 8 C 1.335321 2.111757 0.000000 9 H 2.126818 2.478225 1.080355 0.000000 10 H 2.134798 3.097641 1.080725 1.803580 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 1.505596 -0.510660 0.000367 2 1 0 1.120160 -1.520304 0.001873 3 1 0 2.585135 -0.468328 -0.000377 4 6 0 0.734182 0.579301 -0.000478 5 1 0 1.185246 1.576662 -0.001937 6 6 0 -0.734162 0.579289 0.000469 7 1 0 -1.185068 1.576655 0.001971 8 6 0 -1.505628 -0.510629 -0.000375 9 1 0 -2.585149 -0.468185 0.000427 10 1 0 -1.120246 -1.520305 -0.001859 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7027292 5.8647651 4.5701222 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.845163781958 -0.965007453351 0.000693781454 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 2.116795405258 -2.872958145167 0.003539709010 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 4.885196837322 -0.885011454366 -0.000712174789 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 1.387402473472 1.094720251909 -0.000903037128 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 2.239789798099 2.979459444463 -0.003660147556 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 -1.387365555393 1.094697422412 0.000886533520 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 -2.239454510845 2.979445969746 0.003724902171 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 -2.845224902818 -0.964949185163 -0.000708395336 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 -4.885223951933 -0.884741761504 0.000807165022 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 -2.116958361216 -2.872960268011 -0.003512748918 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 70.7012496632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469141916115E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-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 -- -1.03446 -0.94037 -0.80966 -0.67671 -0.62061 Alpha occ. eigenvalues -- -0.55080 -0.52089 -0.45603 -0.43940 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07395 0.16136 0.18989 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23272 0.23404 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94037 -0.80966 -0.67671 -0.62061 1 1 C 1S 0.37189 0.47544 0.36564 -0.23641 -0.05422 2 1PX -0.11229 -0.02029 0.09066 -0.13512 -0.36358 3 1PY 0.10745 0.10580 -0.14003 0.32953 -0.13854 4 1PZ -0.00007 -0.00009 0.00007 -0.00039 0.00030 5 2 H 1S 0.15108 0.16814 0.23399 -0.26254 0.14132 6 3 H 1S 0.12402 0.21220 0.21790 -0.19470 -0.26265 7 4 C 1S 0.50458 0.32708 -0.29120 0.30670 0.01059 8 1PX -0.05710 0.22296 0.22194 0.16549 -0.30706 9 1PY -0.09626 -0.10781 -0.24409 0.13908 -0.30641 10 1PZ 0.00013 0.00004 0.00005 -0.00041 0.00036 11 5 H 1S 0.17937 0.14409 -0.20635 0.26397 -0.26158 12 6 C 1S 0.50461 -0.32705 -0.29121 -0.30666 0.01060 13 1PX 0.05708 0.22298 -0.22194 0.16547 0.30705 14 1PY -0.09625 0.10778 -0.24412 -0.13909 -0.30643 15 1PZ -0.00012 0.00004 -0.00005 -0.00041 -0.00038 16 7 H 1S 0.17941 -0.14408 -0.20640 -0.26395 -0.26158 17 8 C 1S 0.37192 -0.47541 0.36566 0.23640 -0.05420 18 1PX 0.11230 -0.02028 -0.09067 -0.13512 0.36358 19 1PY 0.10746 -0.10580 -0.14003 -0.32948 -0.13857 20 1PZ 0.00008 -0.00010 -0.00006 -0.00038 -0.00031 21 9 H 1S 0.12404 -0.21220 0.21791 0.19467 -0.26265 22 10 H 1S 0.15108 -0.16812 0.23400 0.26252 0.14132 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52089 -0.45603 -0.43940 -0.43741 1 1 C 1S -0.01537 -0.04077 0.03632 0.00190 -0.00030 2 1PX -0.11861 0.49601 0.11076 -0.32819 0.00049 3 1PY 0.44648 0.03466 0.39255 -0.12051 -0.00069 4 1PZ -0.00056 -0.00077 0.00081 0.00046 0.43715 5 2 H 1S -0.28164 -0.15350 -0.28827 0.20860 0.00072 6 3 H 1S -0.08491 0.33750 0.11964 -0.27505 -0.00004 7 4 C 1S 0.01045 -0.04940 -0.08355 -0.05113 0.00028 8 1PX 0.29685 0.01394 0.00452 0.42187 0.00032 9 1PY -0.31287 0.28822 -0.35718 0.14973 0.00215 10 1PZ 0.00001 -0.00103 0.00239 -0.00027 0.55577 11 5 H 1S -0.11676 0.16716 -0.31686 0.23572 0.00132 12 6 C 1S 0.01048 0.04942 0.08353 -0.05111 -0.00027 13 1PX -0.29686 0.01394 0.00453 -0.42187 0.00042 14 1PY -0.31292 -0.28816 0.35712 0.14981 -0.00220 15 1PZ -0.00002 -0.00104 0.00240 0.00042 0.55578 16 7 H 1S -0.11681 -0.16711 0.31681 0.23577 -0.00138 17 8 C 1S -0.01539 0.04077 -0.03630 0.00188 0.00029 18 1PX 0.11870 0.49602 0.11070 0.32816 0.00043 19 1PY 0.44653 -0.03475 -0.39250 -0.12057 0.00073 20 1PZ 0.00054 -0.00079 0.00082 -0.00037 0.43716 21 9 H 1S -0.08495 -0.33751 -0.11961 -0.27504 0.00010 22 10 H 1S -0.28167 0.15354 0.28823 0.20861 -0.00077 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07395 0.16136 0.18989 1 1 C 1S 0.00008 0.00008 0.00012 0.01005 0.09284 2 1PX 0.00027 0.00029 -0.00036 0.14128 -0.02294 3 1PY 0.00078 0.00081 -0.00037 0.00646 0.32202 4 1PZ 0.56535 0.55579 -0.42472 -0.00011 -0.00027 5 2 H 1S -0.00003 0.00001 0.00001 0.09287 0.24190 6 3 H 1S -0.00003 -0.00003 -0.00003 -0.22255 -0.08041 7 4 C 1S -0.00002 -0.00004 -0.00003 -0.27646 0.02223 8 1PX 0.00021 -0.00027 0.00032 0.58434 -0.01548 9 1PY 0.00033 -0.00053 0.00075 0.02484 0.40282 10 1PZ 0.42472 -0.43715 0.56535 -0.00037 -0.00072 11 5 H 1S -0.00020 -0.00017 -0.00023 -0.05675 -0.39924 12 6 C 1S -0.00001 0.00004 -0.00002 0.27643 0.02208 13 1PX -0.00022 -0.00028 -0.00032 0.58436 0.01565 14 1PY 0.00035 0.00054 0.00076 -0.02497 0.40266 15 1PZ -0.42471 -0.43715 -0.56534 -0.00037 0.00073 16 7 H 1S -0.00020 0.00016 -0.00024 0.05688 -0.39894 17 8 C 1S 0.00009 -0.00009 0.00011 -0.01007 0.09286 18 1PX -0.00029 0.00031 0.00037 0.14126 0.02310 19 1PY 0.00078 -0.00080 -0.00037 -0.00653 0.32202 20 1PZ -0.56534 0.55578 0.42472 -0.00013 0.00027 21 9 H 1S -0.00003 0.00003 -0.00002 0.22256 -0.08029 22 10 H 1S -0.00002 0.00000 0.00002 -0.09291 0.24180 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 -0.12990 -0.16686 -0.11889 0.42485 -0.19122 2 1PX 0.16609 0.16538 0.44939 0.05236 -0.37595 3 1PY 0.08710 -0.42942 -0.08780 -0.17534 -0.07618 4 1PZ -0.00026 0.00048 -0.00021 0.00020 0.00032 5 2 H 1S 0.26102 -0.21349 0.18247 -0.39232 -0.05632 6 3 H 1S -0.06484 0.00076 -0.33813 -0.32388 0.46067 7 4 C 1S 0.34765 0.29988 0.25789 -0.01780 -0.03985 8 1PX 0.00587 0.15485 0.16032 -0.03862 0.23944 9 1PY 0.22225 -0.31594 -0.16367 0.14094 0.13333 10 1PZ -0.00019 0.00017 0.00017 -0.00023 -0.00029 11 5 H 1S -0.45296 -0.01959 -0.10162 -0.07520 -0.15885 12 6 C 1S -0.34754 -0.30064 0.25699 -0.01773 0.04087 13 1PX 0.00574 0.15531 -0.15987 0.03853 0.23862 14 1PY -0.22241 0.31638 -0.16271 0.14114 -0.13296 15 1PZ -0.00021 0.00017 -0.00017 0.00023 -0.00029 16 7 H 1S 0.45301 0.01990 -0.10156 -0.07545 0.15767 17 8 C 1S 0.12993 0.16715 -0.11842 0.42474 0.19095 18 1PX 0.16611 0.16679 -0.44889 -0.05220 -0.37552 19 1PY -0.08749 0.42966 -0.08646 -0.17528 0.07509 20 1PZ -0.00025 0.00048 0.00022 -0.00018 0.00034 21 9 H 1S 0.06487 0.00033 -0.33811 -0.32367 -0.46004 22 10 H 1S -0.26137 0.21296 0.18314 -0.39224 0.05551 21 22 V V Eigenvalues -- 0.23404 0.24473 1 1 C 1S 0.14676 -0.36570 2 1PX 0.14158 0.08204 3 1PY 0.30603 0.16448 4 1PZ -0.00047 -0.00024 5 2 H 1S 0.18389 0.41317 6 3 H 1S -0.24349 0.15228 7 4 C 1S -0.30108 -0.02291 8 1PX -0.24403 0.00011 9 1PY -0.09031 -0.30111 10 1PZ 0.00027 0.00027 11 5 H 1S 0.33480 0.21760 12 6 C 1S -0.30114 0.02301 13 1PX 0.24480 0.00005 14 1PY -0.09076 0.30118 15 1PZ -0.00028 0.00027 16 7 H 1S 0.33548 -0.21775 17 8 C 1S 0.14758 0.36565 18 1PX -0.14273 0.08204 19 1PY 0.30625 -0.16452 20 1PZ 0.00047 -0.00023 21 9 H 1S -0.24507 -0.15224 22 10 H 1S 0.18387 -0.41316 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.03680 1.10353 3 1PY -0.05116 0.05240 1.07860 4 1PZ 0.00003 -0.00010 -0.00013 1.02144 5 2 H 1S 0.55320 -0.31637 -0.74841 0.00113 0.84848 6 3 H 1S 0.55664 0.80865 0.06279 -0.00059 -0.00071 7 4 C 1S 0.32465 -0.30641 0.41104 -0.00030 0.00424 8 1PX 0.27855 -0.10992 0.33480 0.00025 -0.01018 9 1PY -0.42440 0.34970 -0.37448 0.00143 0.01695 10 1PZ 0.00032 0.00028 0.00143 0.96615 -0.00001 11 5 H 1S -0.00908 0.00393 -0.02498 0.00006 0.08903 12 6 C 1S -0.00325 0.02089 0.00643 -0.00006 -0.02033 13 1PX -0.01264 0.03206 -0.01330 0.00002 -0.02742 14 1PY 0.01100 0.00254 0.00860 -0.00013 0.00067 15 1PZ 0.00001 -0.00006 0.00009 0.00571 0.00000 16 7 H 1S 0.03979 -0.03297 0.04040 -0.00028 0.00664 17 8 C 1S -0.01941 0.01241 0.00787 0.00012 0.00204 18 1PX -0.01241 0.00432 0.00363 -0.00007 0.01234 19 1PY 0.00787 -0.00364 -0.02159 0.00048 0.00034 20 1PZ -0.00011 -0.00006 -0.00049 -0.25703 0.00004 21 9 H 1S 0.00667 -0.00198 -0.00507 -0.00003 -0.00268 22 10 H 1S 0.00204 -0.01234 0.00035 -0.00004 0.03309 6 7 8 9 10 6 3 H 1S 0.85174 7 4 C 1S -0.01491 1.10539 8 1PX 0.00205 0.01491 0.98043 9 1PY 0.01065 0.06267 0.03418 1.04932 10 1PZ -0.00001 -0.00008 -0.00003 -0.00011 0.97856 11 5 H 1S -0.02249 0.56172 0.33155 0.73523 -0.00106 12 6 C 1S 0.05298 0.26361 -0.47551 -0.02931 0.00034 13 1PX 0.07932 0.47553 -0.67117 -0.02863 0.00061 14 1PY -0.00772 -0.02933 0.02866 0.08301 -0.00009 15 1PZ -0.00005 -0.00035 0.00061 0.00008 0.25703 16 7 H 1S -0.01326 -0.02342 0.02470 0.00522 0.00007 17 8 C 1S 0.00667 -0.00325 0.01263 0.01099 -0.00001 18 1PX 0.00198 -0.02089 0.03207 -0.00254 -0.00006 19 1PY -0.00506 0.00643 0.01330 0.00860 -0.00008 20 1PZ 0.00003 0.00006 0.00002 0.00013 0.00570 21 9 H 1S 0.00712 0.05298 -0.07932 -0.00771 0.00005 22 10 H 1S -0.00268 -0.02033 0.02742 0.00067 0.00000 11 12 13 14 15 11 5 H 1S 0.86234 12 6 C 1S -0.02344 1.10538 13 1PX -0.02472 -0.01492 0.98043 14 1PY 0.00521 0.06265 -0.03418 1.04932 15 1PZ -0.00007 0.00008 -0.00003 0.00011 0.97857 16 7 H 1S -0.01269 0.56172 -0.33151 0.73526 0.00109 17 8 C 1S 0.03979 0.32466 -0.27856 -0.42438 -0.00033 18 1PX 0.03298 0.30645 -0.10995 -0.34972 0.00030 19 1PY 0.04040 0.41103 -0.33480 -0.37444 -0.00142 20 1PZ 0.00028 0.00029 0.00026 -0.00144 0.96615 21 9 H 1S -0.01326 -0.01490 -0.00206 0.01064 0.00002 22 10 H 1S 0.00664 0.00424 0.01018 0.01695 0.00002 16 17 18 19 20 16 7 H 1S 0.86235 17 8 C 1S -0.00908 1.12018 18 1PX -0.00393 -0.03680 1.10352 19 1PY -0.02498 -0.05117 -0.05240 1.07860 20 1PZ -0.00005 -0.00003 -0.00010 0.00014 1.02144 21 9 H 1S -0.02250 0.55664 -0.80864 0.06285 0.00062 22 10 H 1S 0.08903 0.55321 0.31632 -0.74843 -0.00113 21 22 21 9 H 1S 0.85174 22 10 H 1S -0.00071 0.84847 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.10353 3 1PY 0.00000 0.00000 1.07860 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 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 0.85174 7 4 C 1S 0.00000 1.10539 8 1PX 0.00000 0.00000 0.98043 9 1PY 0.00000 0.00000 0.00000 1.04932 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 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 0.86234 12 6 C 1S 0.00000 1.10538 13 1PX 0.00000 0.00000 0.98043 14 1PY 0.00000 0.00000 0.00000 1.04932 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 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 1.12018 18 1PX 0.00000 0.00000 1.10352 19 1PY 0.00000 0.00000 0.00000 1.07860 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 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 0.85174 22 10 H 1S 0.00000 0.84847 Gross orbital populations: 1 1 1 C 1S 1.12018 2 1PX 1.10353 3 1PY 1.07860 4 1PZ 1.02144 5 2 H 1S 0.84848 6 3 H 1S 0.85174 7 4 C 1S 1.10539 8 1PX 0.98043 9 1PY 1.04932 10 1PZ 0.97856 11 5 H 1S 0.86234 12 6 C 1S 1.10538 13 1PX 0.98043 14 1PY 1.04932 15 1PZ 0.97857 16 7 H 1S 0.86235 17 8 C 1S 1.12018 18 1PX 1.10352 19 1PY 1.07860 20 1PZ 1.02144 21 9 H 1S 0.85174 22 10 H 1S 0.84847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323748 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848479 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113702 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862336 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113692 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 0.862347 0.000000 0.000000 0.000000 8 C 0.000000 4.323742 0.000000 0.000000 9 H 0.000000 0.000000 0.851739 0.000000 10 H 0.000000 0.000000 0.000000 0.848475 Mulliken charges: 1 1 C -0.323748 2 H 0.151521 3 H 0.148261 4 C -0.113702 5 H 0.137664 6 C -0.113692 7 H 0.137653 8 C -0.323742 9 H 0.148261 10 H 0.151525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023966 4 C 0.023961 6 C 0.023961 8 C -0.023955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0724 Z= 0.0001 Tot= 0.0724 N-N= 7.070124966319D+01 E-N=-1.145175707770D+02 KE=-1.311510118148D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034455 -1.014454 2 O -0.940367 -0.918030 3 O -0.809655 -0.795583 4 O -0.676711 -0.666257 5 O -0.620613 -0.584019 6 O -0.550799 -0.482118 7 O -0.520886 -0.489632 8 O -0.456032 -0.443494 9 O -0.439398 -0.426622 10 O -0.437408 -0.402448 11 O -0.351676 -0.334893 12 V 0.011028 -0.246707 13 V 0.073955 -0.204912 14 V 0.161364 -0.165058 15 V 0.189891 -0.192008 16 V 0.213423 -0.227103 17 V 0.215571 -0.130156 18 V 0.215917 -0.165504 19 V 0.230048 -0.221629 20 V 0.232715 -0.178893 21 V 0.234043 -0.179222 22 V 0.244735 -0.191814 Total kinetic energy from orbitals=-1.311510118148D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013181 0.000023845 0.000000121 2 1 -0.000002794 -0.000003399 0.000000912 3 1 -0.000006070 0.000001598 0.000001173 4 6 0.000027344 -0.000033077 -0.000004848 5 1 -0.000029243 -0.000000977 -0.000001329 6 6 0.000001913 -0.000030550 0.000006000 7 1 0.000003487 0.000024041 -0.000000494 8 6 0.000020683 0.000019235 0.000005582 9 1 -0.000001955 -0.000002888 -0.000003538 10 1 -0.000000183 0.000002172 -0.000003579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033077 RMS 0.000014096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032058 RMS 0.000012242 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 --- 0.01185 0.02112 0.02113 0.02944 0.02944 Eigenvalues --- 0.02944 0.02944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34284 0.34291 0.35907 0.35908 0.35939 Eigenvalues --- 0.35950 0.35951 0.58265 0.58266 RFO step: Lambda=-2.24189334D-08 EMin= 1.18469159D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014718 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04225 0.00000 0.00000 0.00001 0.00001 2.04227 R2 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R3 2.52340 -0.00003 0.00000 -0.00005 -0.00005 2.52335 R4 2.06853 -0.00001 0.00000 -0.00004 -0.00004 2.06849 R5 2.77477 -0.00002 0.00000 -0.00007 -0.00007 2.77470 R6 2.06842 0.00002 0.00000 0.00006 0.00006 2.06847 R7 2.52339 -0.00003 0.00000 -0.00004 -0.00004 2.52335 R8 2.04158 0.00000 0.00000 0.00001 0.00001 2.04158 R9 2.04227 0.00000 0.00000 -0.00001 -0.00001 2.04227 A1 1.97467 0.00000 0.00000 0.00001 0.00001 1.97468 A2 2.16101 0.00000 0.00000 0.00000 0.00000 2.16100 A3 2.14751 0.00000 0.00000 -0.00001 -0.00001 2.14750 A4 2.10096 0.00002 0.00000 0.00015 0.00015 2.10111 A5 2.18669 0.00001 0.00000 0.00004 0.00004 2.18674 A6 1.99553 -0.00003 0.00000 -0.00019 -0.00019 1.99534 A7 1.99538 -0.00001 0.00000 -0.00008 -0.00008 1.99531 A8 2.18676 0.00000 0.00000 -0.00002 -0.00002 2.18674 A9 2.10104 0.00002 0.00000 0.00009 0.00009 2.10113 A10 2.14745 0.00000 0.00000 0.00003 0.00003 2.14748 A11 2.16102 0.00000 0.00000 -0.00002 -0.00002 2.16100 A12 1.97472 0.00000 0.00000 -0.00001 -0.00001 1.97471 D1 3.14151 0.00000 0.00000 -0.00005 -0.00005 3.14146 D2 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D3 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D4 -3.14159 0.00000 0.00000 0.00006 0.00006 -3.14153 D5 3.13915 0.00000 0.00000 -0.00015 -0.00015 3.13900 D6 -0.00246 0.00000 0.00000 -0.00027 -0.00027 -0.00273 D7 -0.00239 0.00000 0.00000 -0.00010 -0.00010 -0.00249 D8 3.13919 0.00000 0.00000 -0.00022 -0.00022 3.13897 D9 3.14153 0.00000 0.00000 0.00017 0.00017 -3.14149 D10 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D11 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D12 3.14158 0.00000 0.00000 -0.00017 -0.00017 3.14142 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.120945D-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) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0946 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4683 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3353 -DE/DX = 0.0 ! ! 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) 113.1402 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8167 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0431 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3761 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2882 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3357 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3271 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2921 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3808 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.04 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.8171 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1429 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9955 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0009 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0034 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.9997 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 179.8598 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.1411 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.1367 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 179.8624 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -180.0034 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0005 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -0.0044 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 179.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505596 -0.510660 0.000367 2 1 0 1.120160 -1.520304 0.001873 3 1 0 2.585135 -0.468328 -0.000377 4 6 0 0.734182 0.579301 -0.000478 5 1 0 1.185246 1.576662 -0.001937 6 6 0 -0.734162 0.579289 0.000469 7 1 0 -1.185068 1.576655 0.001971 8 6 0 -1.505628 -0.510629 -0.000375 9 1 0 -2.585149 -0.468185 0.000427 10 1 0 -1.120246 -1.520305 -0.001859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080715 0.000000 3 H 1.080369 1.803555 0.000000 4 C 1.335326 2.134789 2.126865 0.000000 5 H 2.111763 3.097652 2.478240 1.094619 0.000000 6 C 2.490884 2.801215 3.480695 1.468344 2.163073 7 H 3.405372 3.860729 4.289101 2.162924 2.370317 8 C 3.011224 2.813221 4.090982 2.490923 3.405523 9 H 4.090966 3.851788 5.170284 3.480688 4.289205 10 H 2.813260 2.240409 3.851819 2.801294 3.860893 6 7 8 9 10 6 C 0.000000 7 H 1.094558 0.000000 8 C 1.335321 2.111757 0.000000 9 H 2.126818 2.478225 1.080355 0.000000 10 H 2.134798 3.097641 1.080725 1.803580 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 1.505596 -0.510660 0.000367 2 1 0 1.120160 -1.520304 0.001873 3 1 0 2.585135 -0.468328 -0.000377 4 6 0 0.734182 0.579301 -0.000478 5 1 0 1.185246 1.576662 -0.001937 6 6 0 -0.734162 0.579289 0.000469 7 1 0 -1.185068 1.576655 0.001971 8 6 0 -1.505628 -0.510629 -0.000375 9 1 0 -2.585149 -0.468185 0.000427 10 1 0 -1.120246 -1.520305 -0.001859 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7027292 5.8647651 4.5701222 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C4H6|MEA15|01-Nov-2017|0| |# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full||Title Card Required||0,1|C,1.505596,-0.51066,0.000367|H,1.12016, -1.520304,0.001873|H,2.585135,-0.468328,-0.000377|C,0.734182,0.579301, -0.000478|H,1.185246,1.576662,-0.001937|C,-0.734162,0.579289,0.000469| H,-1.185068,1.576655,0.001971|C,-1.505628,-0.510629,-0.000375|H,-2.585 149,-0.468185,0.000427|H,-1.120246,-1.520305,-0.001859||Version=EM64W- G09RevD.01|State=1-A|HF=0.0469142|RMSD=6.143e-009|RMSF=1.410e-005|Dipo le=0.0000298,0.0285014,0.0000396|PG=C01 [X(C4H6)]||@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 15:08:44 2017. 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\butadieneopt2MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.505596,-0.51066,0.000367 H,0,1.12016,-1.520304,0.001873 H,0,2.585135,-0.468328,-0.000377 C,0,0.734182,0.579301,-0.000478 H,0,1.185246,1.576662,-0.001937 C,0,-0.734162,0.579289,0.000469 H,0,-1.185068,1.576655,0.001971 C,0,-1.505628,-0.510629,-0.000375 H,0,-2.585149,-0.468185,0.000427 H,0,-1.120246,-1.520305,-0.001859 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) 1.0804 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4683 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0946 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3353 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) 113.1402 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8167 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0431 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3761 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2882 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3357 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3271 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.2921 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.3808 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.04 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.8171 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1429 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9955 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0009 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0034 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.9997 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 179.8598 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -0.1411 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.1367 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 179.8624 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 179.9966 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 0.0005 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -0.0044 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 179.9995 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505596 -0.510660 0.000367 2 1 0 1.120160 -1.520304 0.001873 3 1 0 2.585135 -0.468328 -0.000377 4 6 0 0.734182 0.579301 -0.000478 5 1 0 1.185246 1.576662 -0.001937 6 6 0 -0.734162 0.579289 0.000469 7 1 0 -1.185068 1.576655 0.001971 8 6 0 -1.505628 -0.510629 -0.000375 9 1 0 -2.585149 -0.468185 0.000427 10 1 0 -1.120246 -1.520305 -0.001859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080715 0.000000 3 H 1.080369 1.803555 0.000000 4 C 1.335326 2.134789 2.126865 0.000000 5 H 2.111763 3.097652 2.478240 1.094619 0.000000 6 C 2.490884 2.801215 3.480695 1.468344 2.163073 7 H 3.405372 3.860729 4.289101 2.162924 2.370317 8 C 3.011224 2.813221 4.090982 2.490923 3.405523 9 H 4.090966 3.851788 5.170284 3.480688 4.289205 10 H 2.813260 2.240409 3.851819 2.801294 3.860893 6 7 8 9 10 6 C 0.000000 7 H 1.094558 0.000000 8 C 1.335321 2.111757 0.000000 9 H 2.126818 2.478225 1.080355 0.000000 10 H 2.134798 3.097641 1.080725 1.803580 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 1.505596 -0.510660 0.000367 2 1 0 1.120160 -1.520304 0.001873 3 1 0 2.585135 -0.468328 -0.000377 4 6 0 0.734182 0.579301 -0.000478 5 1 0 1.185246 1.576662 -0.001937 6 6 0 -0.734162 0.579289 0.000469 7 1 0 -1.185068 1.576655 0.001971 8 6 0 -1.505628 -0.510629 -0.000375 9 1 0 -2.585149 -0.468185 0.000427 10 1 0 -1.120246 -1.520305 -0.001859 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7027292 5.8647651 4.5701222 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.845163781958 -0.965007453351 0.000693781454 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 2.116795405258 -2.872958145167 0.003539709010 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 4.885196837322 -0.885011454366 -0.000712174789 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 1.387402473472 1.094720251909 -0.000903037128 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 2.239789798099 2.979459444463 -0.003660147556 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 -1.387365555393 1.094697422412 0.000886533520 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 -2.239454510845 2.979445969746 0.003724902171 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 -2.845224902818 -0.964949185163 -0.000708395336 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 -4.885223951933 -0.884741761504 0.000807165022 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 -2.116958361216 -2.872960268011 -0.003512748918 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 70.7012496632 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\butadieneopt2MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469141916115E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.80D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.41D-07 Max=3.23D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.21D-09 Max=3.25D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 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 -- -1.03446 -0.94037 -0.80966 -0.67671 -0.62061 Alpha occ. eigenvalues -- -0.55080 -0.52089 -0.45603 -0.43940 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07395 0.16136 0.18989 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23272 0.23404 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94037 -0.80966 -0.67671 -0.62061 1 1 C 1S 0.37189 0.47544 0.36564 -0.23641 -0.05422 2 1PX -0.11229 -0.02029 0.09066 -0.13512 -0.36358 3 1PY 0.10745 0.10580 -0.14003 0.32953 -0.13854 4 1PZ -0.00007 -0.00009 0.00007 -0.00039 0.00030 5 2 H 1S 0.15108 0.16814 0.23399 -0.26254 0.14132 6 3 H 1S 0.12402 0.21220 0.21790 -0.19470 -0.26265 7 4 C 1S 0.50458 0.32708 -0.29120 0.30670 0.01059 8 1PX -0.05710 0.22296 0.22194 0.16549 -0.30706 9 1PY -0.09626 -0.10781 -0.24409 0.13908 -0.30641 10 1PZ 0.00013 0.00004 0.00005 -0.00041 0.00036 11 5 H 1S 0.17937 0.14409 -0.20635 0.26397 -0.26158 12 6 C 1S 0.50461 -0.32705 -0.29121 -0.30666 0.01060 13 1PX 0.05708 0.22298 -0.22194 0.16547 0.30705 14 1PY -0.09625 0.10778 -0.24412 -0.13909 -0.30643 15 1PZ -0.00012 0.00004 -0.00005 -0.00041 -0.00038 16 7 H 1S 0.17941 -0.14408 -0.20640 -0.26395 -0.26158 17 8 C 1S 0.37192 -0.47541 0.36566 0.23640 -0.05420 18 1PX 0.11230 -0.02028 -0.09067 -0.13512 0.36358 19 1PY 0.10746 -0.10580 -0.14003 -0.32948 -0.13857 20 1PZ 0.00008 -0.00010 -0.00006 -0.00038 -0.00031 21 9 H 1S 0.12404 -0.21220 0.21791 0.19467 -0.26265 22 10 H 1S 0.15108 -0.16812 0.23400 0.26252 0.14132 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52089 -0.45603 -0.43940 -0.43741 1 1 C 1S -0.01537 -0.04077 0.03632 0.00190 -0.00030 2 1PX -0.11861 0.49601 0.11076 -0.32819 0.00049 3 1PY 0.44648 0.03466 0.39255 -0.12051 -0.00069 4 1PZ -0.00056 -0.00077 0.00081 0.00046 0.43715 5 2 H 1S -0.28164 -0.15350 -0.28827 0.20860 0.00072 6 3 H 1S -0.08491 0.33750 0.11964 -0.27505 -0.00004 7 4 C 1S 0.01045 -0.04940 -0.08355 -0.05113 0.00028 8 1PX 0.29685 0.01394 0.00452 0.42187 0.00032 9 1PY -0.31287 0.28822 -0.35718 0.14973 0.00215 10 1PZ 0.00001 -0.00103 0.00239 -0.00027 0.55577 11 5 H 1S -0.11676 0.16716 -0.31686 0.23572 0.00132 12 6 C 1S 0.01048 0.04942 0.08353 -0.05111 -0.00027 13 1PX -0.29686 0.01394 0.00453 -0.42187 0.00042 14 1PY -0.31292 -0.28816 0.35712 0.14981 -0.00220 15 1PZ -0.00002 -0.00104 0.00240 0.00042 0.55578 16 7 H 1S -0.11681 -0.16711 0.31681 0.23577 -0.00138 17 8 C 1S -0.01539 0.04077 -0.03630 0.00188 0.00029 18 1PX 0.11870 0.49602 0.11070 0.32816 0.00043 19 1PY 0.44653 -0.03475 -0.39250 -0.12057 0.00073 20 1PZ 0.00054 -0.00079 0.00082 -0.00037 0.43716 21 9 H 1S -0.08495 -0.33751 -0.11961 -0.27504 0.00010 22 10 H 1S -0.28167 0.15354 0.28823 0.20861 -0.00077 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07395 0.16136 0.18989 1 1 C 1S 0.00008 0.00008 0.00012 0.01005 0.09284 2 1PX 0.00027 0.00029 -0.00036 0.14128 -0.02294 3 1PY 0.00078 0.00081 -0.00037 0.00646 0.32202 4 1PZ 0.56535 0.55579 -0.42472 -0.00011 -0.00027 5 2 H 1S -0.00003 0.00001 0.00001 0.09287 0.24190 6 3 H 1S -0.00003 -0.00003 -0.00003 -0.22255 -0.08041 7 4 C 1S -0.00002 -0.00004 -0.00003 -0.27646 0.02223 8 1PX 0.00021 -0.00027 0.00032 0.58434 -0.01548 9 1PY 0.00033 -0.00053 0.00075 0.02484 0.40282 10 1PZ 0.42472 -0.43715 0.56535 -0.00037 -0.00072 11 5 H 1S -0.00020 -0.00017 -0.00023 -0.05675 -0.39924 12 6 C 1S -0.00001 0.00004 -0.00002 0.27643 0.02208 13 1PX -0.00022 -0.00028 -0.00032 0.58436 0.01565 14 1PY 0.00035 0.00054 0.00076 -0.02497 0.40266 15 1PZ -0.42471 -0.43715 -0.56534 -0.00037 0.00073 16 7 H 1S -0.00020 0.00016 -0.00024 0.05688 -0.39894 17 8 C 1S 0.00009 -0.00009 0.00011 -0.01007 0.09286 18 1PX -0.00029 0.00031 0.00037 0.14126 0.02310 19 1PY 0.00078 -0.00080 -0.00037 -0.00653 0.32202 20 1PZ -0.56534 0.55578 0.42472 -0.00013 0.00027 21 9 H 1S -0.00003 0.00003 -0.00002 0.22256 -0.08029 22 10 H 1S -0.00002 0.00000 0.00002 -0.09291 0.24180 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 -0.12990 -0.16686 -0.11889 0.42485 -0.19122 2 1PX 0.16609 0.16538 0.44939 0.05236 -0.37595 3 1PY 0.08710 -0.42942 -0.08780 -0.17534 -0.07618 4 1PZ -0.00026 0.00048 -0.00021 0.00020 0.00032 5 2 H 1S 0.26102 -0.21349 0.18247 -0.39232 -0.05632 6 3 H 1S -0.06484 0.00076 -0.33813 -0.32388 0.46067 7 4 C 1S 0.34765 0.29988 0.25790 -0.01780 -0.03985 8 1PX 0.00587 0.15485 0.16032 -0.03862 0.23944 9 1PY 0.22225 -0.31594 -0.16367 0.14094 0.13333 10 1PZ -0.00019 0.00017 0.00017 -0.00023 -0.00029 11 5 H 1S -0.45296 -0.01959 -0.10162 -0.07520 -0.15885 12 6 C 1S -0.34754 -0.30064 0.25699 -0.01773 0.04087 13 1PX 0.00574 0.15531 -0.15987 0.03853 0.23862 14 1PY -0.22241 0.31638 -0.16271 0.14114 -0.13296 15 1PZ -0.00021 0.00017 -0.00017 0.00023 -0.00029 16 7 H 1S 0.45301 0.01990 -0.10156 -0.07545 0.15767 17 8 C 1S 0.12993 0.16715 -0.11842 0.42474 0.19095 18 1PX 0.16611 0.16679 -0.44889 -0.05220 -0.37552 19 1PY -0.08749 0.42966 -0.08646 -0.17528 0.07509 20 1PZ -0.00025 0.00048 0.00022 -0.00018 0.00034 21 9 H 1S 0.06487 0.00033 -0.33811 -0.32367 -0.46004 22 10 H 1S -0.26137 0.21296 0.18314 -0.39224 0.05551 21 22 V V Eigenvalues -- 0.23404 0.24473 1 1 C 1S 0.14676 -0.36570 2 1PX 0.14158 0.08204 3 1PY 0.30603 0.16448 4 1PZ -0.00047 -0.00024 5 2 H 1S 0.18389 0.41317 6 3 H 1S -0.24349 0.15228 7 4 C 1S -0.30108 -0.02291 8 1PX -0.24403 0.00011 9 1PY -0.09031 -0.30111 10 1PZ 0.00027 0.00027 11 5 H 1S 0.33480 0.21760 12 6 C 1S -0.30114 0.02301 13 1PX 0.24480 0.00005 14 1PY -0.09076 0.30118 15 1PZ -0.00028 0.00027 16 7 H 1S 0.33548 -0.21775 17 8 C 1S 0.14758 0.36565 18 1PX -0.14273 0.08204 19 1PY 0.30625 -0.16452 20 1PZ 0.00047 -0.00023 21 9 H 1S -0.24507 -0.15224 22 10 H 1S 0.18387 -0.41316 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.03680 1.10353 3 1PY -0.05116 0.05240 1.07860 4 1PZ 0.00003 -0.00010 -0.00013 1.02144 5 2 H 1S 0.55320 -0.31637 -0.74841 0.00113 0.84848 6 3 H 1S 0.55664 0.80865 0.06279 -0.00059 -0.00071 7 4 C 1S 0.32465 -0.30641 0.41104 -0.00030 0.00424 8 1PX 0.27855 -0.10992 0.33480 0.00025 -0.01018 9 1PY -0.42440 0.34970 -0.37448 0.00143 0.01695 10 1PZ 0.00032 0.00028 0.00143 0.96615 -0.00001 11 5 H 1S -0.00908 0.00393 -0.02498 0.00006 0.08903 12 6 C 1S -0.00325 0.02089 0.00643 -0.00006 -0.02033 13 1PX -0.01264 0.03206 -0.01330 0.00002 -0.02742 14 1PY 0.01100 0.00254 0.00860 -0.00013 0.00067 15 1PZ 0.00001 -0.00006 0.00009 0.00571 0.00000 16 7 H 1S 0.03979 -0.03297 0.04040 -0.00028 0.00664 17 8 C 1S -0.01941 0.01241 0.00787 0.00012 0.00204 18 1PX -0.01241 0.00432 0.00363 -0.00007 0.01234 19 1PY 0.00787 -0.00364 -0.02159 0.00048 0.00034 20 1PZ -0.00011 -0.00006 -0.00049 -0.25703 0.00004 21 9 H 1S 0.00667 -0.00198 -0.00507 -0.00003 -0.00268 22 10 H 1S 0.00204 -0.01234 0.00035 -0.00004 0.03309 6 7 8 9 10 6 3 H 1S 0.85174 7 4 C 1S -0.01491 1.10539 8 1PX 0.00205 0.01491 0.98043 9 1PY 0.01065 0.06267 0.03418 1.04932 10 1PZ -0.00001 -0.00008 -0.00003 -0.00011 0.97856 11 5 H 1S -0.02249 0.56172 0.33155 0.73523 -0.00106 12 6 C 1S 0.05298 0.26361 -0.47551 -0.02931 0.00034 13 1PX 0.07932 0.47553 -0.67117 -0.02863 0.00061 14 1PY -0.00772 -0.02933 0.02866 0.08301 -0.00009 15 1PZ -0.00005 -0.00035 0.00061 0.00008 0.25703 16 7 H 1S -0.01326 -0.02342 0.02470 0.00522 0.00007 17 8 C 1S 0.00667 -0.00325 0.01263 0.01099 -0.00001 18 1PX 0.00198 -0.02089 0.03207 -0.00254 -0.00006 19 1PY -0.00506 0.00643 0.01330 0.00860 -0.00008 20 1PZ 0.00003 0.00006 0.00002 0.00013 0.00570 21 9 H 1S 0.00712 0.05298 -0.07932 -0.00771 0.00005 22 10 H 1S -0.00268 -0.02033 0.02742 0.00067 0.00000 11 12 13 14 15 11 5 H 1S 0.86234 12 6 C 1S -0.02344 1.10538 13 1PX -0.02472 -0.01492 0.98043 14 1PY 0.00521 0.06265 -0.03418 1.04932 15 1PZ -0.00007 0.00008 -0.00003 0.00011 0.97857 16 7 H 1S -0.01269 0.56172 -0.33151 0.73526 0.00109 17 8 C 1S 0.03979 0.32466 -0.27856 -0.42438 -0.00033 18 1PX 0.03298 0.30645 -0.10995 -0.34972 0.00030 19 1PY 0.04040 0.41103 -0.33480 -0.37444 -0.00142 20 1PZ 0.00028 0.00029 0.00026 -0.00144 0.96615 21 9 H 1S -0.01326 -0.01490 -0.00206 0.01064 0.00002 22 10 H 1S 0.00664 0.00424 0.01018 0.01695 0.00002 16 17 18 19 20 16 7 H 1S 0.86235 17 8 C 1S -0.00908 1.12018 18 1PX -0.00393 -0.03680 1.10352 19 1PY -0.02498 -0.05117 -0.05240 1.07860 20 1PZ -0.00005 -0.00003 -0.00010 0.00014 1.02144 21 9 H 1S -0.02250 0.55664 -0.80864 0.06285 0.00062 22 10 H 1S 0.08903 0.55321 0.31632 -0.74843 -0.00113 21 22 21 9 H 1S 0.85174 22 10 H 1S -0.00071 0.84847 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.10353 3 1PY 0.00000 0.00000 1.07860 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 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 0.85174 7 4 C 1S 0.00000 1.10539 8 1PX 0.00000 0.00000 0.98043 9 1PY 0.00000 0.00000 0.00000 1.04932 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 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 0.86234 12 6 C 1S 0.00000 1.10538 13 1PX 0.00000 0.00000 0.98043 14 1PY 0.00000 0.00000 0.00000 1.04932 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 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 1.12018 18 1PX 0.00000 0.00000 1.10352 19 1PY 0.00000 0.00000 0.00000 1.07860 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 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 0.85174 22 10 H 1S 0.00000 0.84847 Gross orbital populations: 1 1 1 C 1S 1.12018 2 1PX 1.10353 3 1PY 1.07860 4 1PZ 1.02144 5 2 H 1S 0.84848 6 3 H 1S 0.85174 7 4 C 1S 1.10539 8 1PX 0.98043 9 1PY 1.04932 10 1PZ 0.97856 11 5 H 1S 0.86234 12 6 C 1S 1.10538 13 1PX 0.98043 14 1PY 1.04932 15 1PZ 0.97857 16 7 H 1S 0.86235 17 8 C 1S 1.12018 18 1PX 1.10352 19 1PY 1.07860 20 1PZ 1.02144 21 9 H 1S 0.85174 22 10 H 1S 0.84847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323748 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848479 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113703 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862336 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113692 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 0.862347 0.000000 0.000000 0.000000 8 C 0.000000 4.323742 0.000000 0.000000 9 H 0.000000 0.000000 0.851739 0.000000 10 H 0.000000 0.000000 0.000000 0.848475 Mulliken charges: 1 1 C -0.323748 2 H 0.151521 3 H 0.148261 4 C -0.113703 5 H 0.137664 6 C -0.113692 7 H 0.137653 8 C -0.323742 9 H 0.148261 10 H 0.151525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023966 4 C 0.023961 6 C 0.023961 8 C -0.023955 APT charges: 1 1 C -0.417537 2 H 0.158491 3 H 0.198333 4 C -0.088070 5 H 0.148774 6 C -0.088053 7 H 0.148765 8 C -0.417535 9 H 0.198332 10 H 0.158496 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060713 4 C 0.060704 6 C 0.060712 8 C -0.060707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0724 Z= 0.0001 Tot= 0.0724 N-N= 7.070124966319D+01 E-N=-1.145175707751D+02 KE=-1.311510118224D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034455 -1.014454 2 O -0.940367 -0.918030 3 O -0.809655 -0.795583 4 O -0.676711 -0.666257 5 O -0.620613 -0.584019 6 O -0.550799 -0.482118 7 O -0.520886 -0.489632 8 O -0.456032 -0.443494 9 O -0.439398 -0.426622 10 O -0.437408 -0.402448 11 O -0.351676 -0.334893 12 V 0.011028 -0.246707 13 V 0.073955 -0.204912 14 V 0.161364 -0.165058 15 V 0.189891 -0.192008 16 V 0.213423 -0.227103 17 V 0.215571 -0.130156 18 V 0.215917 -0.165504 19 V 0.230048 -0.221629 20 V 0.232715 -0.178893 21 V 0.234043 -0.179222 22 V 0.244735 -0.191814 Total kinetic energy from orbitals=-1.311510118224D+01 Exact polarizability: 52.713 0.000 38.971 0.011 0.000 6.698 Approx polarizability: 31.955 0.001 31.703 0.005 0.000 4.226 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 --- -82.8174 -0.2227 -0.0168 -0.0010 3.1119 3.4542 Low frequencies --- 5.5410 283.3863 479.2825 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6622123 1.5546787 6.0235861 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 -- -82.8169 283.3863 479.2825 Red. masses -- 1.5045 2.5507 1.1349 Frc consts -- 0.0061 0.1207 0.1536 IR Inten -- 0.0000 0.5851 7.9478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 0.07 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.46 0.49 -0.02 0.00 0.00 0.00 -0.39 3 1 0.00 0.00 -0.11 0.23 0.35 0.00 0.00 0.00 0.54 4 6 0.00 0.00 -0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 -0.11 -0.03 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 0.00 -0.10 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 0.50 0.11 -0.03 0.00 0.00 0.00 0.22 8 6 0.00 0.00 -0.08 -0.24 0.07 0.00 0.00 0.00 0.04 9 1 0.00 0.00 0.11 -0.23 0.35 0.00 0.00 0.00 0.54 10 1 0.00 0.00 -0.46 -0.49 -0.02 0.00 0.00 0.00 -0.39 4 5 6 A A A Frequencies -- 559.2336 680.7223 910.5819 Red. masses -- 2.3531 1.3048 1.5079 Frc consts -- 0.4336 0.3562 0.7367 IR Inten -- 0.1807 0.0000 4.4406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.00 0.00 0.00 -0.01 0.12 0.02 0.00 2 1 -0.48 0.19 0.00 0.00 0.00 0.40 -0.37 0.16 0.00 3 1 -0.08 -0.35 0.00 0.00 0.00 -0.56 0.11 -0.55 0.00 4 6 0.13 0.19 0.00 0.00 0.00 0.12 0.08 0.01 0.00 5 1 0.04 0.20 0.00 0.00 0.00 0.12 -0.03 0.05 0.00 6 6 0.13 -0.19 0.00 0.00 0.00 -0.12 -0.08 0.01 0.00 7 1 0.04 -0.20 0.00 0.00 0.00 -0.12 0.03 0.05 0.00 8 6 -0.08 -0.06 0.00 0.00 0.00 0.01 -0.12 0.02 0.00 9 1 -0.08 0.35 0.00 0.00 0.00 0.56 -0.11 -0.55 0.00 10 1 -0.48 -0.19 0.00 0.00 0.00 -0.40 0.37 0.16 0.00 7 8 9 A A A Frequencies -- 937.5307 985.4391 1042.0002 Red. masses -- 1.1598 1.4440 1.3554 Frc consts -- 0.6006 0.8262 0.8671 IR Inten -- 40.5392 0.0001 0.0002 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 -0.50 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 0.51 10 11 12 A A A Frequencies -- 1043.9293 1048.9381 1132.8343 Red. masses -- 1.5815 1.3259 1.7285 Frc consts -- 1.0155 0.8596 1.3070 IR Inten -- 28.3824 157.4601 0.2433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.04 0.00 0.00 0.00 -0.12 0.02 -0.07 0.00 2 1 0.37 -0.17 0.00 0.00 0.00 0.51 0.31 -0.15 0.00 3 1 -0.09 0.50 0.00 0.00 0.00 0.47 0.04 0.02 0.00 4 6 0.07 0.08 0.00 0.00 0.00 0.03 0.14 0.09 0.00 5 1 0.23 -0.01 0.00 0.00 0.00 0.05 0.57 -0.13 0.00 6 6 0.07 -0.08 0.00 0.00 0.00 0.03 -0.14 0.09 0.00 7 1 0.23 0.01 0.00 0.00 0.00 0.05 -0.57 -0.13 0.00 8 6 -0.12 0.04 0.00 0.00 0.00 -0.12 -0.02 -0.07 0.00 9 1 -0.09 -0.50 0.00 0.00 0.00 0.47 -0.04 0.02 0.00 10 1 0.37 0.17 0.00 0.00 0.00 0.51 -0.31 -0.15 0.00 13 14 15 A A A Frequencies -- 1268.6104 1299.4758 1330.9139 Red. masses -- 1.1187 1.2650 1.1003 Frc consts -- 1.0608 1.2586 1.1483 IR Inten -- 0.5134 0.0116 10.2060 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.02 -0.05 0.00 -0.02 0.04 0.00 2 1 -0.22 0.14 0.00 0.31 -0.16 0.00 0.45 -0.14 0.00 3 1 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 0.00 4 6 -0.04 -0.02 0.00 0.08 0.05 0.00 -0.03 0.03 0.00 5 1 0.58 -0.28 0.00 -0.52 0.30 0.00 0.19 -0.07 0.00 6 6 -0.04 0.02 0.00 -0.08 0.05 0.00 -0.03 -0.03 0.00 7 1 0.58 0.28 0.00 0.52 0.30 0.00 0.19 0.07 0.00 8 6 0.01 -0.06 0.00 0.02 -0.05 0.00 -0.02 -0.04 0.00 9 1 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.49 0.00 10 1 -0.22 -0.14 0.00 -0.30 -0.16 0.00 0.45 0.14 0.00 16 17 18 A A A Frequencies -- 1351.6025 1774.5769 1778.1287 Red. masses -- 1.2907 9.0334 8.1758 Frc consts -- 1.3892 16.7606 15.2303 IR Inten -- 31.9647 0.2046 0.1428 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 0.23 -0.31 0.00 -0.22 0.31 0.00 2 1 -0.42 0.11 0.00 -0.12 -0.19 0.00 0.12 0.18 0.00 3 1 0.01 0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 0.00 4 6 0.09 0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 0.00 5 1 -0.12 0.08 0.00 -0.03 0.22 0.00 -0.29 -0.05 0.00 6 6 -0.09 0.01 0.00 0.36 0.30 0.00 0.25 0.35 0.00 7 1 0.12 0.08 0.00 0.03 0.22 0.00 -0.29 0.05 0.00 8 6 -0.02 -0.07 0.00 -0.22 -0.30 0.00 -0.22 -0.31 0.00 9 1 -0.01 0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 0.00 10 1 0.42 0.11 0.00 0.12 -0.19 0.00 0.12 -0.18 0.00 19 20 21 A A A Frequencies -- 2719.7572 2722.3686 2744.8199 Red. masses -- 1.0798 1.0848 1.0820 Frc consts -- 4.7060 4.7370 4.8030 IR Inten -- 31.6964 1.2117 48.2552 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 -0.04 -0.03 0.00 0.03 0.02 0.00 2 1 -0.13 -0.42 0.00 0.13 0.43 0.00 -0.07 -0.24 0.00 3 1 -0.39 0.01 0.00 0.43 -0.01 0.00 -0.30 0.01 0.00 4 6 -0.01 -0.02 0.00 0.00 0.02 0.00 0.02 0.04 0.00 5 1 0.16 0.36 0.00 -0.13 -0.28 0.00 -0.24 -0.54 0.00 6 6 -0.01 0.02 0.00 0.00 0.02 0.00 0.02 -0.04 0.00 7 1 0.16 -0.35 0.00 0.13 -0.29 0.00 -0.23 0.54 0.00 8 6 0.04 -0.03 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 9 1 -0.38 -0.01 0.00 -0.44 -0.01 0.00 -0.29 -0.01 0.00 10 1 -0.13 0.41 0.00 -0.14 0.44 0.00 -0.07 0.24 0.00 22 23 24 A A A Frequencies -- 2754.2993 2782.6972 2789.2570 Red. masses -- 1.0849 1.0552 1.0544 Frc consts -- 4.8492 4.8142 4.8330 IR Inten -- 134.3368 141.9341 73.8872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.04 0.00 2 1 0.06 0.20 0.00 -0.18 -0.46 0.00 0.17 0.46 0.00 3 1 0.22 0.00 0.00 0.50 0.02 0.00 -0.51 -0.02 0.00 4 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.25 0.58 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 6 6 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.26 0.59 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 8 6 0.03 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 9 1 -0.23 0.00 0.00 0.50 -0.02 0.00 0.51 -0.02 0.00 10 1 -0.06 0.20 0.00 -0.18 0.46 0.00 -0.17 0.46 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 -- 87.17407 307.72609 394.89999 X 1.00000 0.00000 -0.00003 Y 0.00000 1.00000 0.00000 Z 0.00003 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99357 0.28146 0.21933 Rotational constants (GHZ): 20.70273 5.86477 4.57012 1 imaginary frequencies ignored. Zero-point vibrational energy 205879.6 (Joules/Mol) 49.20641 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.73 689.58 804.61 979.41 1310.12 (Kelvin) 1348.90 1417.83 1499.20 1501.98 1509.19 1629.89 1825.25 1869.65 1914.89 1944.65 2553.22 2558.33 3913.12 3916.88 3949.18 3962.82 4003.68 4013.11 Zero-point correction= 0.078415 (Hartree/Particle) Thermal correction to Energy= 0.082532 Thermal correction to Enthalpy= 0.083476 Thermal correction to Gibbs Free Energy= 0.052311 Sum of electronic and zero-point Energies= 0.125330 Sum of electronic and thermal Energies= 0.129446 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.152 65.593 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.012 8.191 3.834 Vibration 1 0.682 1.704 1.513 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.868374D-24 -24.061293 -55.403175 Total V=0 0.101675D+13 12.007214 27.647633 Vib (Bot) 0.150914D-35 -35.821271 -82.481524 Vib (Bot) 1 0.677226D+00 -0.169266 -0.389750 Vib (Bot) 2 0.349167D+00 -0.456967 -1.052206 Vib (Bot) 3 0.278128D+00 -0.555756 -1.279675 Vib (V=0) 0.176700D+01 0.247237 0.569283 Vib (V=0) 1 0.134181D+01 0.127689 0.294016 Vib (V=0) 2 0.110985D+01 0.045264 0.104225 Vib (V=0) 3 0.107215D+01 0.030255 0.069666 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368439D+05 4.566366 10.514446 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013180 0.000023845 0.000000122 2 1 -0.000002795 -0.000003399 0.000000911 3 1 -0.000006070 0.000001598 0.000001173 4 6 0.000027344 -0.000033076 -0.000004849 5 1 -0.000029243 -0.000000977 -0.000001329 6 6 0.000001912 -0.000030550 0.000006001 7 1 0.000003487 0.000024041 -0.000000494 8 6 0.000020683 0.000019235 0.000005582 9 1 -0.000001954 -0.000002888 -0.000003539 10 1 -0.000000183 0.000002173 -0.000003578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033076 RMS 0.000014096 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032057 RMS 0.000012242 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 --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04663 0.04663 0.08556 0.08612 0.10521 Eigenvalues --- 0.10525 0.11166 0.11553 0.13746 0.16952 Eigenvalues --- 0.26849 0.26927 0.27686 0.27893 0.28078 Eigenvalues --- 0.28149 0.43040 0.77060 0.78350 Eigenvalue 1 is -9.48D-04 should be greater than 0.000000 Eigenvector: D6 D5 D8 D7 D12 1 -0.51729 -0.49950 -0.49949 -0.48170 -0.02238 D1 D11 D3 D4 D9 1 -0.02238 -0.01127 -0.01127 0.00754 0.00752 Angle between quadratic step and forces= 82.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00131897 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04225 0.00000 0.00000 0.00002 0.00002 2.04228 R2 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R3 2.52340 -0.00003 0.00000 -0.00006 -0.00006 2.52334 R4 2.06853 -0.00001 0.00000 -0.00003 -0.00003 2.06849 R5 2.77477 -0.00002 0.00000 -0.00001 -0.00001 2.77476 R6 2.06842 0.00002 0.00000 0.00008 0.00008 2.06849 R7 2.52339 -0.00003 0.00000 -0.00005 -0.00005 2.52334 R8 2.04158 0.00000 0.00000 0.00001 0.00001 2.04158 R9 2.04227 0.00000 0.00000 0.00000 0.00000 2.04228 A1 1.97467 0.00000 0.00000 0.00002 0.00002 1.97469 A2 2.16101 0.00000 0.00000 -0.00002 -0.00002 2.16099 A3 2.14751 0.00000 0.00000 0.00000 0.00000 2.14751 A4 2.10096 0.00002 0.00000 0.00020 0.00020 2.10116 A5 2.18669 0.00001 0.00000 0.00007 0.00007 2.18676 A6 1.99553 -0.00003 0.00000 -0.00026 -0.00026 1.99527 A7 1.99538 -0.00001 0.00000 -0.00011 -0.00011 1.99527 A8 2.18676 0.00000 0.00000 0.00000 0.00000 2.18676 A9 2.10104 0.00002 0.00000 0.00012 0.00012 2.10116 A10 2.14745 0.00000 0.00000 0.00005 0.00005 2.14751 A11 2.16102 0.00000 0.00000 -0.00002 -0.00002 2.16099 A12 1.97472 0.00000 0.00000 -0.00003 -0.00003 1.97469 D1 3.14151 0.00000 0.00000 -0.00014 -0.00014 3.14138 D2 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D3 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00011 D4 -3.14159 0.00000 0.00000 0.00007 0.00007 -3.14152 D5 3.13915 0.00000 0.00000 -0.00239 -0.00239 3.13675 D6 -0.00246 0.00000 0.00000 -0.00255 -0.00255 -0.00501 D7 -0.00239 0.00000 0.00000 -0.00228 -0.00228 -0.00467 D8 3.13919 0.00000 0.00000 -0.00244 -0.00244 3.13675 D9 3.14153 0.00000 0.00000 0.00013 0.00013 -3.14152 D10 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D11 -0.00008 0.00000 0.00000 -0.00003 -0.00003 -0.00011 D12 3.14158 0.00000 0.00000 -0.00021 -0.00021 3.14138 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003812 0.001800 NO RMS Displacement 0.001319 0.001200 NO Predicted change in Energy=-4.518614D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C4H6|MEA15|01-Nov-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.505596,-0.51066,0.000367|H,1.12016,-1.520304,0. 001873|H,2.585135,-0.468328,-0.000377|C,0.734182,0.579301,-0.000478|H, 1.185246,1.576662,-0.001937|C,-0.734162,0.579289,0.000469|H,-1.185068, 1.576655,0.001971|C,-1.505628,-0.510629,-0.000375|H,-2.585149,-0.46818 5,0.000427|H,-1.120246,-1.520305,-0.001859||Version=EM64W-G09RevD.01|S tate=1-A|HF=0.0469142|RMSD=1.168e-009|RMSF=1.410e-005|ZeroPoint=0.0784 154|Thermal=0.0825321|Dipole=0.0000298,0.0285014,0.0000396|DipoleDeriv =-0.4985676,-0.0098095,0.0000185,0.0584888,-0.3521159,0.000002,-0.0000 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