Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10644. 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 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\butadiene opt pm6 jmol.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.73423 0.57907 0.00009 C 0.73418 0.57913 -0.00009 H -1.18452 1.57694 0.00033 H 1.18438 1.57707 -0.00034 C 1.506 -0.51054 0.00006 H 2.58563 -0.46789 -0.00006 H 1.12064 -1.52027 0.00034 C -1.50596 -0.51064 -0.00006 H -2.58555 -0.46767 0.00005 H -1.12054 -1.5203 -0.00034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 estimate D2E/DX2 ! ! R2 R(1,3) 1.0948 estimate D2E/DX2 ! ! R3 R(1,8) 1.3353 estimate D2E/DX2 ! ! R4 R(2,4) 1.0948 estimate D2E/DX2 ! ! R5 R(2,5) 1.3353 estimate D2E/DX2 ! ! R6 R(5,6) 1.0805 estimate D2E/DX2 ! ! R7 R(5,7) 1.0808 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) 114.2853 estimate D2E/DX2 ! ! A2 A(2,1,8) 125.3081 estimate D2E/DX2 ! ! A3 A(3,1,8) 120.4066 estimate D2E/DX2 ! ! A4 A(1,2,4) 114.2836 estimate D2E/DX2 ! ! A5 A(1,2,5) 125.3084 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.408 estimate D2E/DX2 ! ! A7 A(2,5,6) 123.0477 estimate D2E/DX2 ! ! A8 A(2,5,7) 123.8003 estimate D2E/DX2 ! ! A9 A(6,5,7) 113.1519 estimate D2E/DX2 ! ! A10 A(1,8,9) 123.0269 estimate D2E/DX2 ! ! A11 A(1,8,10) 123.8004 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.1727 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0228 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.9764 estimate D2E/DX2 ! ! D3 D(8,1,2,4) 179.9761 estimate D2E/DX2 ! ! D4 D(8,1,2,5) -0.0248 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -179.9984 estimate D2E/DX2 ! ! D6 D(2,1,8,10) -0.0011 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 0.0004 estimate D2E/DX2 ! ! D8 D(3,1,8,10) 179.9978 estimate D2E/DX2 ! ! D9 D(1,2,5,6) -179.9993 estimate D2E/DX2 ! ! D10 D(1,2,5,7) -0.0007 estimate D2E/DX2 ! ! D11 D(4,2,5,6) -0.0002 estimate D2E/DX2 ! ! D12 D(4,2,5,7) 179.9985 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 -0.734227 0.579074 0.000086 2 6 0 0.734176 0.579127 -0.000085 3 1 0 -1.184515 1.576939 0.000334 4 1 0 1.184376 1.577066 -0.000339 5 6 0 1.506003 -0.510543 0.000061 6 1 0 2.585627 -0.467885 -0.000063 7 1 0 1.120643 -1.520269 0.000335 8 6 0 -1.505959 -0.510638 -0.000059 9 1 0 -2.585548 -0.467671 0.000051 10 1 0 -1.120537 -1.520301 -0.000338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468403 0.000000 3 H 1.094757 2.162638 0.000000 4 H 2.162643 1.094789 2.368891 0.000000 5 C 2.491164 1.335327 3.405359 2.112239 0.000000 6 H 3.481028 2.126994 4.288971 2.478977 1.080466 7 H 2.801390 2.134671 3.860887 3.097991 1.080763 8 C 1.335306 2.491143 2.112180 3.405350 3.011962 9 H 2.126750 3.480855 2.478573 4.288738 4.091776 10 H 2.134622 2.801349 3.097901 3.860869 2.813952 6 7 8 9 10 6 H 0.000000 7 H 1.803799 0.000000 8 C 4.091809 2.813964 0.000000 9 H 5.171175 3.852767 1.080444 0.000000 10 H 3.852691 2.241180 1.080726 1.803964 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 0.734227 0.579074 -0.000086 2 6 0 -0.734176 0.579127 0.000085 3 1 0 1.184515 1.576939 -0.000334 4 1 0 -1.184376 1.577066 0.000339 5 6 0 -1.506003 -0.510543 -0.000061 6 1 0 -2.585627 -0.467885 0.000063 7 1 0 -1.120643 -1.520269 -0.000335 8 6 0 1.505959 -0.510638 0.000059 9 1 0 2.585548 -0.467671 -0.000051 10 1 0 1.120537 -1.520301 0.000338 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7074275 5.8626778 4.5690815 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.387488339909 1.094291157962 -0.000162642429 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.387391182786 1.094391664842 0.000160500740 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 H3 Shell 3 S 6 bf 9 - 9 2.238409579627 2.979982617798 -0.000631294510 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 H4 Shell 4 S 6 bf 10 - 10 -2.238145649000 2.980223179903 0.000640491177 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 C5 Shell 5 SP 6 bf 11 - 14 -2.845933095516 -0.964786025678 -0.000115399276 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 H6 Shell 6 S 6 bf 15 - 15 -4.886126771798 -0.884173829942 0.000118926765 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.117708474579 -2.872891727150 -0.000633184236 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 2.845850207120 -0.964966270436 0.000111367860 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 4.885977763478 -0.883770666035 -0.000096502015 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 2.117507939914 -2.872952734711 0.000638601451 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 70.6985163248 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) = 0.469143345823E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 -- -1.03439 -0.94034 -0.80965 -0.67663 -0.62057 Alpha occ. eigenvalues -- -0.55079 -0.52091 -0.45602 -0.43936 -0.43739 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16135 0.18988 0.21340 Alpha virt. eigenvalues -- 0.21556 0.21592 0.23003 0.23269 0.23401 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03439 -0.94034 -0.80965 -0.67663 -0.62057 1 1 C 1S 0.50467 -0.32696 -0.29113 0.30674 -0.01071 2 1PX -0.05705 -0.22299 0.22205 0.16549 0.30685 3 1PY -0.09622 0.10781 -0.24417 0.13913 0.30650 4 1PZ 0.00002 -0.00001 0.00001 -0.00007 -0.00006 5 2 C 1S 0.50457 0.32714 -0.29113 -0.30673 -0.01057 6 1PX 0.05712 -0.22294 -0.22206 0.16545 -0.30689 7 1PY -0.09619 -0.10782 -0.24416 -0.13901 0.30653 8 1PZ -0.00002 -0.00001 -0.00001 -0.00007 0.00006 9 3 H 1S 0.17942 -0.14392 -0.20646 0.26395 0.26147 10 4 H 1S 0.17937 0.14398 -0.20646 -0.26385 0.26156 11 5 C 1S 0.37181 0.47552 0.36569 0.23632 0.05425 12 1PX 0.11233 0.02041 -0.09065 -0.13527 -0.36354 13 1PY 0.10740 0.10578 -0.13991 -0.32955 0.13864 14 1PZ 0.00001 0.00002 -0.00001 -0.00007 0.00005 15 6 H 1S 0.12397 0.21218 0.21788 0.19468 0.26267 16 7 H 1S 0.15105 0.16821 0.23394 0.26253 -0.14132 17 8 C 1S 0.37196 -0.47542 0.36566 -0.23635 0.05428 18 1PX -0.11233 0.02034 0.09062 -0.13513 0.36370 19 1PY 0.10746 -0.10577 -0.13989 0.32956 0.13856 20 1PZ -0.00001 0.00001 0.00001 -0.00007 -0.00005 21 9 H 1S 0.12405 -0.21217 0.21783 -0.19456 0.26282 22 10 H 1S 0.15110 -0.16816 0.23392 -0.26258 -0.14130 6 7 8 9 10 O O O O O Eigenvalues -- -0.55079 -0.52091 -0.45602 -0.43936 -0.43739 1 1 C 1S 0.01060 -0.04942 -0.08355 -0.05117 0.00004 2 1PX 0.29690 0.01376 0.00431 0.42194 0.00008 3 1PY -0.31259 0.28809 -0.35741 0.14972 0.00036 4 1PZ 0.00000 -0.00017 0.00039 -0.00008 0.55580 5 2 C 1S 0.01062 0.04939 0.08360 -0.05110 -0.00005 6 1PX -0.29691 0.01406 0.00488 -0.42191 0.00005 7 1PY -0.31278 -0.28791 0.35723 0.15015 -0.00036 8 1PZ 0.00000 -0.00018 0.00039 0.00004 0.55576 9 3 H 1S -0.11671 0.16700 -0.31716 0.23559 0.00023 10 4 H 1S -0.11685 -0.16699 0.31687 0.23593 -0.00021 11 5 C 1S -0.01544 0.04064 -0.03633 0.00190 0.00005 12 1PX 0.11891 0.49603 0.11022 0.32816 0.00009 13 1PY 0.44651 -0.03526 -0.39240 -0.12079 0.00010 14 1PZ 0.00010 -0.00013 0.00012 -0.00009 0.43714 15 6 H 1S -0.08506 -0.33759 -0.11930 -0.27508 0.00000 16 7 H 1S -0.28163 0.15379 0.28804 0.20874 -0.00011 17 8 C 1S -0.01553 -0.04063 0.03630 0.00193 -0.00005 18 1PX -0.11852 0.49607 0.11057 -0.32802 0.00006 19 1PY 0.44660 0.03486 0.39249 -0.12030 -0.00011 20 1PZ -0.00010 -0.00013 0.00012 0.00005 0.43718 21 9 H 1S -0.08476 0.33762 0.11963 -0.27494 -0.00002 22 10 H 1S -0.28182 -0.15353 -0.28824 0.20837 0.00013 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01104 0.07396 0.16135 0.18988 1 1 C 1S 0.00000 0.00000 0.00001 -0.27630 0.02248 2 1PX -0.00004 -0.00005 -0.00006 0.58437 -0.01529 3 1PY -0.00006 -0.00009 -0.00013 0.02529 0.40265 4 1PZ -0.42471 -0.43716 -0.56533 -0.00007 -0.00012 5 2 C 1S 0.00000 0.00000 0.00001 0.27634 0.02261 6 1PX 0.00004 -0.00005 0.00006 0.58433 0.01559 7 1PY -0.00006 0.00009 -0.00013 -0.02545 0.40271 8 1PZ 0.42476 -0.43716 0.56534 -0.00007 0.00012 9 3 H 1S 0.00003 -0.00003 0.00004 -0.05707 -0.39938 10 4 H 1S 0.00003 0.00003 0.00004 0.05716 -0.39943 11 5 C 1S -0.00001 -0.00001 -0.00002 -0.01015 0.09259 12 1PX 0.00005 0.00005 -0.00006 0.14125 0.02284 13 1PY -0.00014 -0.00014 0.00007 -0.00667 0.32176 14 1PZ 0.56535 0.55578 -0.42473 -0.00002 0.00005 15 6 H 1S 0.00001 0.00000 0.00001 0.22262 -0.08039 16 7 H 1S 0.00000 0.00000 0.00000 -0.09299 0.24196 17 8 C 1S -0.00001 0.00001 -0.00003 0.01010 0.09254 18 1PX -0.00004 0.00005 0.00006 0.14123 -0.02290 19 1PY -0.00014 0.00014 0.00007 0.00654 0.32167 20 1PZ -0.56531 0.55578 0.42473 -0.00002 -0.00005 21 9 H 1S 0.00001 0.00000 0.00001 -0.22257 -0.08034 22 10 H 1S 0.00000 0.00000 0.00000 0.09288 0.24189 16 17 18 19 20 V V V V V Eigenvalues -- 0.21340 0.21556 0.21592 0.23003 0.23269 1 1 C 1S 0.34844 -0.30318 -0.25305 -0.01852 0.04221 2 1PX 0.00605 -0.15773 -0.15773 -0.03921 -0.23766 3 1PY 0.22167 0.31940 0.15759 0.14127 -0.13217 4 1PZ -0.00003 -0.00003 -0.00003 -0.00004 0.00005 5 2 C 1S -0.34893 0.29483 -0.26230 -0.01829 -0.03901 6 1PX 0.00635 -0.15262 0.16289 0.03893 -0.24026 7 1PY -0.22124 -0.31397 0.16852 0.14131 0.13314 8 1PZ -0.00003 -0.00003 0.00003 0.00004 0.00005 9 3 H 1S -0.45318 0.01984 0.10187 -0.07485 0.15584 10 4 H 1S 0.45328 -0.01667 0.10160 -0.07515 -0.15941 11 5 C 1S 0.13081 -0.16450 0.12084 0.42497 -0.19223 12 1PX 0.16660 -0.15822 0.45166 -0.05156 0.37657 13 1PY -0.08561 -0.42837 0.09504 -0.17506 -0.07735 14 1PZ -0.00005 -0.00009 -0.00004 -0.00004 -0.00006 15 6 H 1S 0.06456 0.00592 0.33820 -0.32324 0.46199 16 7 H 1S -0.26047 -0.21718 -0.17803 -0.39253 -0.05673 17 8 C 1S -0.13046 0.16807 0.11547 0.42520 0.19034 18 1PX 0.16579 -0.17321 -0.44649 0.05175 0.37498 19 1PY 0.08583 0.43126 0.08066 -0.17468 0.07436 20 1PZ -0.00005 -0.00009 0.00004 0.00004 -0.00005 21 9 H 1S -0.06405 0.00560 0.33840 -0.32358 -0.45912 22 10 H 1S 0.26010 0.21133 -0.18550 -0.39235 0.05513 21 22 V V Eigenvalues -- 0.23401 0.24473 1 1 C 1S -0.30071 -0.02278 2 1PX -0.24544 0.00025 3 1PY -0.09120 -0.30139 4 1PZ 0.00005 0.00005 5 2 C 1S -0.30093 0.02278 6 1PX 0.24290 0.00027 7 1PY -0.09003 0.30131 8 1PZ -0.00005 0.00005 9 3 H 1S 0.33561 0.21772 10 4 H 1S 0.33395 -0.21766 11 5 C 1S 0.14574 0.36559 12 1PX -0.14053 0.08242 13 1PY 0.30597 -0.16436 14 1PZ 0.00008 -0.00005 15 6 H 1S -0.24198 -0.15187 16 7 H 1S 0.18419 -0.41310 17 8 C 1S 0.14792 -0.36568 18 1PX 0.14441 0.08253 19 1PY 0.30699 0.16440 20 1PZ -0.00008 -0.00005 21 9 H 1S -0.24691 0.15182 22 10 H 1S 0.18481 0.41325 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10543 2 1PX 0.01492 0.98044 3 1PY 0.06263 0.03418 1.04933 4 1PZ -0.00001 0.00000 -0.00002 0.97858 5 2 C 1S 0.26354 -0.47550 -0.02946 0.00006 1.10543 6 1PX 0.47548 -0.67120 -0.02881 0.00011 -0.01492 7 1PY -0.02950 0.02888 0.08298 -0.00001 0.06264 8 1PZ -0.00006 0.00011 0.00001 0.25699 0.00001 9 3 H 1S 0.56166 0.33121 0.73543 -0.00018 -0.02343 10 4 H 1S -0.02342 0.02467 0.00524 0.00001 0.56165 11 5 C 1S -0.00325 0.01266 0.01101 0.00000 0.32470 12 1PX -0.02089 0.03209 -0.00250 -0.00001 0.30657 13 1PY 0.00644 0.01330 0.00861 -0.00001 0.41103 14 1PZ 0.00001 0.00000 0.00002 0.00570 0.00005 15 6 H 1S 0.05298 -0.07934 -0.00774 0.00001 -0.01491 16 7 H 1S -0.02033 0.02743 0.00067 0.00000 0.00424 17 8 C 1S 0.32468 0.27866 -0.42422 0.00005 -0.00324 18 1PX -0.30659 -0.11012 0.34976 0.00004 0.02089 19 1PY 0.41105 0.33491 -0.37423 0.00025 0.00644 20 1PZ -0.00005 0.00004 0.00025 0.96616 -0.00001 21 9 H 1S -0.01489 0.00208 0.01065 0.00000 0.05298 22 10 H 1S 0.00424 -0.01020 0.01690 0.00000 -0.02033 6 7 8 9 10 6 1PX 0.98043 7 1PY -0.03418 1.04933 8 1PZ 0.00000 0.00002 0.97857 9 3 H 1S -0.02467 0.00525 -0.00001 0.86234 10 4 H 1S -0.33115 0.73546 0.00019 -0.01267 0.86234 11 5 C 1S -0.27872 -0.42422 -0.00005 0.03979 -0.00910 12 1PX -0.11014 -0.34973 0.00005 0.03297 -0.00394 13 1PY -0.33494 -0.37418 -0.00025 0.04038 -0.02505 14 1PZ 0.00005 -0.00025 0.96616 0.00005 -0.00001 15 6 H 1S -0.00205 0.01067 0.00000 -0.01325 -0.02251 16 7 H 1S 0.01020 0.01691 0.00000 0.00663 0.08905 17 8 C 1S -0.01265 0.01101 0.00000 -0.00910 0.03978 18 1PX 0.03210 0.00250 -0.00001 0.00394 -0.03298 19 1PY -0.01330 0.00862 0.00001 -0.02505 0.04038 20 1PZ 0.00000 -0.00002 0.00570 0.00001 -0.00005 21 9 H 1S 0.07933 -0.00774 -0.00001 -0.02250 -0.01325 22 10 H 1S -0.02742 0.00067 0.00000 0.08905 0.00663 11 12 13 14 15 11 5 C 1S 1.12020 12 1PX -0.03686 1.10347 13 1PY -0.05117 -0.05240 1.07862 14 1PZ 0.00000 -0.00002 0.00002 1.02143 15 6 H 1S 0.55666 -0.80862 0.06300 0.00010 0.85171 16 7 H 1S 0.55320 0.31620 -0.74848 -0.00020 -0.00075 17 8 C 1S -0.01938 -0.01239 0.00787 -0.00002 0.00666 18 1PX 0.01239 0.00432 -0.00364 -0.00001 -0.00197 19 1PY 0.00787 0.00364 -0.02155 -0.00009 -0.00506 20 1PZ 0.00002 -0.00001 0.00009 -0.25699 0.00000 21 9 H 1S 0.00666 0.00197 -0.00507 0.00000 0.00713 22 10 H 1S 0.00205 0.01233 0.00035 0.00001 -0.00269 16 17 18 19 20 16 7 H 1S 0.84848 17 8 C 1S 0.00204 1.12020 18 1PX -0.01233 0.03686 1.10346 19 1PY 0.00035 -0.05121 0.05237 1.07861 20 1PZ -0.00001 0.00000 -0.00002 -0.00002 1.02142 21 9 H 1S -0.00269 0.55665 0.80862 0.06308 -0.00009 22 10 H 1S 0.03305 0.55325 -0.31617 -0.74846 0.00020 21 22 21 9 H 1S 0.85172 22 10 H 1S -0.00078 0.84847 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10543 2 1PX 0.00000 0.98044 3 1PY 0.00000 0.00000 1.04933 4 1PZ 0.00000 0.00000 0.00000 0.97858 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10543 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 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 1PX 0.98043 7 1PY 0.00000 1.04933 8 1PZ 0.00000 0.00000 0.97857 9 3 H 1S 0.00000 0.00000 0.00000 0.86234 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 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 C 1S 1.12020 12 1PX 0.00000 1.10347 13 1PY 0.00000 0.00000 1.07862 14 1PZ 0.00000 0.00000 0.00000 1.02143 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85171 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 0.84848 17 8 C 1S 0.00000 1.12020 18 1PX 0.00000 0.00000 1.10346 19 1PY 0.00000 0.00000 0.00000 1.07861 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 0.85172 22 10 H 1S 0.00000 0.84847 Gross orbital populations: 1 1 1 C 1S 1.10543 2 1PX 0.98044 3 1PY 1.04933 4 1PZ 0.97858 5 2 C 1S 1.10543 6 1PX 0.98043 7 1PY 1.04933 8 1PZ 0.97857 9 3 H 1S 0.86234 10 4 H 1S 0.86234 11 5 C 1S 1.12020 12 1PX 1.10347 13 1PY 1.07862 14 1PZ 1.02143 15 6 H 1S 0.85171 16 7 H 1S 0.84848 17 8 C 1S 1.12020 18 1PX 1.10346 19 1PY 1.07861 20 1PZ 1.02142 21 9 H 1S 0.85172 22 10 H 1S 0.84847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113785 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113758 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862340 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862338 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323715 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851711 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.848477 0.000000 0.000000 0.000000 8 C 0.000000 4.323692 0.000000 0.000000 9 H 0.000000 0.000000 0.851718 0.000000 10 H 0.000000 0.000000 0.000000 0.848466 Mulliken charges: 1 1 C -0.113785 2 C -0.113758 3 H 0.137660 4 H 0.137662 5 C -0.323715 6 H 0.148289 7 H 0.151523 8 C -0.323692 9 H 0.148282 10 H 0.151534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023875 2 C 0.023904 5 C -0.023903 8 C -0.023876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0733 Z= 0.0000 Tot= 0.0733 N-N= 7.069851632478D+01 E-N=-1.145129909941D+02 KE=-1.311476073883D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034387 -1.014397 2 O -0.940336 -0.918000 3 O -0.809653 -0.795574 4 O -0.676630 -0.666174 5 O -0.620568 -0.583996 6 O -0.550788 -0.482129 7 O -0.520914 -0.489690 8 O -0.456018 -0.443492 9 O -0.439360 -0.426591 10 O -0.437395 -0.402439 11 O -0.351677 -0.334898 12 V 0.011037 -0.246704 13 V 0.073961 -0.204911 14 V 0.161348 -0.165088 15 V 0.189884 -0.192125 16 V 0.213400 -0.227209 17 V 0.215562 -0.130109 18 V 0.215918 -0.165407 19 V 0.230033 -0.221646 20 V 0.232694 -0.178923 21 V 0.234005 -0.179233 22 V 0.244725 -0.191774 Total kinetic energy from orbitals=-1.311476073883D+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 0.000032504 0.000055994 0.000000175 2 6 0.000013852 0.000044077 -0.000000085 3 1 -0.000016396 -0.000090689 0.000000697 4 1 0.000014292 -0.000108287 -0.000000472 5 6 -0.000031324 0.000056871 0.000001426 6 1 -0.000066108 -0.000001106 -0.000000361 7 1 0.000023889 0.000011585 -0.000000384 8 6 0.000017214 0.000071501 -0.000002949 9 1 0.000044807 -0.000034728 0.000000987 10 1 -0.000032729 -0.000005218 0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108287 RMS 0.000039063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097468 RMS 0.000042031 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 --- 0.01184 0.02113 0.02113 0.02944 0.02944 Eigenvalues --- 0.02945 0.02945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34265 0.34269 0.35902 0.35907 0.35932 Eigenvalues --- 0.35938 0.35941 0.58265 0.58270 RFO step: Lambda=-2.22700750D-07 EMin= 1.18391503D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037060 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77488 -0.00005 0.00000 -0.00013 -0.00013 2.77475 R2 2.06879 -0.00008 0.00000 -0.00022 -0.00022 2.06857 R3 2.52336 -0.00004 0.00000 -0.00007 -0.00007 2.52329 R4 2.06885 -0.00009 0.00000 -0.00027 -0.00027 2.06858 R5 2.52340 -0.00010 0.00000 -0.00017 -0.00017 2.52323 R6 2.04179 -0.00007 0.00000 -0.00018 -0.00018 2.04160 R7 2.04235 -0.00002 0.00000 -0.00005 -0.00005 2.04229 R8 2.04174 -0.00005 0.00000 -0.00013 -0.00013 2.04161 R9 2.04228 -0.00001 0.00000 -0.00002 -0.00002 2.04226 A1 1.99465 0.00008 0.00000 0.00044 0.00044 1.99510 A2 2.18704 -0.00005 0.00000 -0.00021 -0.00021 2.18683 A3 2.10149 -0.00003 0.00000 -0.00023 -0.00023 2.10126 A4 1.99463 0.00008 0.00000 0.00048 0.00048 1.99511 A5 2.18704 -0.00005 0.00000 -0.00022 -0.00022 2.18682 A6 2.10152 -0.00004 0.00000 -0.00026 -0.00026 2.10125 A7 2.14759 -0.00001 0.00000 -0.00009 -0.00009 2.14750 A8 2.16072 0.00003 0.00000 0.00016 0.00016 2.16088 A9 1.97487 -0.00001 0.00000 -0.00007 -0.00007 1.97480 A10 2.14722 0.00002 0.00000 0.00014 0.00014 2.14737 A11 2.16073 0.00002 0.00000 0.00014 0.00014 2.16086 A12 1.97524 -0.00004 0.00000 -0.00028 -0.00028 1.97496 D1 -0.00040 0.00000 0.00000 -0.00004 -0.00004 -0.00044 D2 3.14118 0.00000 0.00000 -0.00004 -0.00004 3.14114 D3 3.14118 0.00000 0.00000 -0.00003 -0.00003 3.14115 D4 -0.00043 0.00000 0.00000 -0.00003 -0.00003 -0.00046 D5 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D6 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D7 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D8 3.14155 0.00000 0.00000 0.00003 0.00003 3.14159 D9 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D12 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000810 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-1.113504D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0948 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.3353 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0948 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.3353 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0805 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.0808 -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) 114.2853 -DE/DX = 0.0001 ! ! A2 A(2,1,8) 125.3081 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.4066 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.2836 -DE/DX = 0.0001 ! ! A5 A(1,2,5) 125.3084 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.408 -DE/DX = 0.0 ! ! A7 A(2,5,6) 123.0477 -DE/DX = 0.0 ! ! A8 A(2,5,7) 123.8003 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.1519 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.0269 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.8004 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1727 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0228 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.9764 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) 179.9761 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) -0.0248 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 180.0016 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.0011 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.0004 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 179.9978 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) -179.9993 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -0.0007 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) -0.0002 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) 179.9985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734227 0.579074 0.000086 2 6 0 0.734176 0.579127 -0.000085 3 1 0 -1.184515 1.576939 0.000334 4 1 0 1.184376 1.577066 -0.000339 5 6 0 1.506003 -0.510543 0.000061 6 1 0 2.585627 -0.467885 -0.000063 7 1 0 1.120643 -1.520269 0.000335 8 6 0 -1.505959 -0.510638 -0.000059 9 1 0 -2.585548 -0.467671 0.000051 10 1 0 -1.120537 -1.520301 -0.000338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468403 0.000000 3 H 1.094757 2.162638 0.000000 4 H 2.162643 1.094789 2.368891 0.000000 5 C 2.491164 1.335327 3.405359 2.112239 0.000000 6 H 3.481028 2.126994 4.288971 2.478977 1.080466 7 H 2.801390 2.134671 3.860887 3.097991 1.080763 8 C 1.335306 2.491143 2.112180 3.405350 3.011962 9 H 2.126750 3.480855 2.478573 4.288738 4.091776 10 H 2.134622 2.801349 3.097901 3.860869 2.813952 6 7 8 9 10 6 H 0.000000 7 H 1.803799 0.000000 8 C 4.091809 2.813964 0.000000 9 H 5.171175 3.852767 1.080444 0.000000 10 H 3.852691 2.241180 1.080726 1.803964 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 0.734227 0.579074 -0.000086 2 6 0 -0.734176 0.579127 0.000085 3 1 0 1.184515 1.576939 -0.000334 4 1 0 -1.184376 1.577066 0.000339 5 6 0 -1.506003 -0.510543 -0.000061 6 1 0 -2.585627 -0.467885 0.000063 7 1 0 -1.120643 -1.520269 -0.000335 8 6 0 1.505959 -0.510638 0.000059 9 1 0 2.585548 -0.467671 -0.000051 10 1 0 1.120537 -1.520301 0.000338 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7074275 5.8626778 4.5690815 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C4H6|RS5215|14-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-0.734227,0.579074,0.000086|C,0.7341 76,0.579127,-0.000085|H,-1.184515,1.576939,0.000334|H,1.184376,1.57706 6,-0.000339|C,1.506003,-0.510543,0.000061|H,2.585627,-0.467885,-0.0000 63|H,1.120643,-1.520269,0.000335|C,-1.505959,-0.510638,-0.000059|H,-2. 585548,-0.467671,0.000051|H,-1.120537,-1.520301,-0.000338||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.0469143|RMSD=5.163e-009|RMSF=3.906e-005|D ipole=-0.0000005,0.0288282,-0.0000083|PG=C01 [X(C4H6)]||@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU 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 Tue Nov 14 12:03:48 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\rs5215\Transition Structures\butadiene opt pm6 jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.734227,0.579074,0.000086 C,0,0.734176,0.579127,-0.000085 H,0,-1.184515,1.576939,0.000334 H,0,1.184376,1.577066,-0.000339 C,0,1.506003,-0.510543,0.000061 H,0,2.585627,-0.467885,-0.000063 H,0,1.120643,-1.520269,0.000335 C,0,-1.505959,-0.510638,-0.000059 H,0,-2.585548,-0.467671,0.000051 H,0,-1.120537,-1.520301,-0.000338 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0948 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3353 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0805 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0808 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) 114.2853 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 125.3081 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 120.4066 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 114.2836 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 125.3084 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 120.408 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 123.0477 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 123.8003 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.1519 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 123.0269 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 123.8004 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1727 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0228 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 179.9764 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) 179.9761 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) -0.0248 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -179.9984 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -0.0011 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 0.0004 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) 179.9978 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) -179.9993 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,7) -0.0007 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,7) 179.9985 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 -0.734227 0.579074 0.000086 2 6 0 0.734176 0.579127 -0.000085 3 1 0 -1.184515 1.576939 0.000334 4 1 0 1.184376 1.577066 -0.000339 5 6 0 1.506003 -0.510543 0.000061 6 1 0 2.585627 -0.467885 -0.000063 7 1 0 1.120643 -1.520269 0.000335 8 6 0 -1.505959 -0.510638 -0.000059 9 1 0 -2.585548 -0.467671 0.000051 10 1 0 -1.120537 -1.520301 -0.000338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468403 0.000000 3 H 1.094757 2.162638 0.000000 4 H 2.162643 1.094789 2.368891 0.000000 5 C 2.491164 1.335327 3.405359 2.112239 0.000000 6 H 3.481028 2.126994 4.288971 2.478977 1.080466 7 H 2.801390 2.134671 3.860887 3.097991 1.080763 8 C 1.335306 2.491143 2.112180 3.405350 3.011962 9 H 2.126750 3.480855 2.478573 4.288738 4.091776 10 H 2.134622 2.801349 3.097901 3.860869 2.813952 6 7 8 9 10 6 H 0.000000 7 H 1.803799 0.000000 8 C 4.091809 2.813964 0.000000 9 H 5.171175 3.852767 1.080444 0.000000 10 H 3.852691 2.241180 1.080726 1.803964 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 0.734227 0.579074 -0.000086 2 6 0 -0.734176 0.579127 0.000085 3 1 0 1.184515 1.576939 -0.000334 4 1 0 -1.184376 1.577066 0.000339 5 6 0 -1.506003 -0.510543 -0.000061 6 1 0 -2.585627 -0.467885 0.000063 7 1 0 -1.120643 -1.520269 -0.000335 8 6 0 1.505959 -0.510638 0.000059 9 1 0 2.585548 -0.467671 -0.000051 10 1 0 1.120537 -1.520301 0.000338 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7074275 5.8626778 4.5690815 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.387488339909 1.094291157962 -0.000162642429 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.387391182786 1.094391664842 0.000160500740 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 H3 Shell 3 S 6 bf 9 - 9 2.238409579627 2.979982617798 -0.000631294510 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 H4 Shell 4 S 6 bf 10 - 10 -2.238145649000 2.980223179903 0.000640491177 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 C5 Shell 5 SP 6 bf 11 - 14 -2.845933095516 -0.964786025678 -0.000115399276 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 H6 Shell 6 S 6 bf 15 - 15 -4.886126771798 -0.884173829942 0.000118926765 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.117708474579 -2.872891727150 -0.000633184236 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 2.845850207120 -0.964966270436 0.000111367860 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 4.885977763478 -0.883770666035 -0.000096502015 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 2.117507939914 -2.872952734711 0.000638601451 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 70.6985163248 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\rs5215\Transition Structures\butadiene opt pm6 jmol.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) = 0.469143345825E-01 A.U. after 2 cycles NFock= 1 Conv=0.22D-09 -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=7.71D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.79D-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=3.24D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.22D-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 32.80 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 -- -1.03439 -0.94034 -0.80965 -0.67663 -0.62057 Alpha occ. eigenvalues -- -0.55079 -0.52091 -0.45602 -0.43936 -0.43739 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16135 0.18988 0.21340 Alpha virt. eigenvalues -- 0.21556 0.21592 0.23003 0.23269 0.23401 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03439 -0.94034 -0.80965 -0.67663 -0.62057 1 1 C 1S 0.50467 -0.32696 -0.29113 0.30674 -0.01071 2 1PX -0.05705 -0.22299 0.22205 0.16549 0.30685 3 1PY -0.09622 0.10781 -0.24417 0.13913 0.30650 4 1PZ 0.00002 -0.00001 0.00001 -0.00007 -0.00006 5 2 C 1S 0.50457 0.32714 -0.29113 -0.30673 -0.01057 6 1PX 0.05712 -0.22294 -0.22206 0.16545 -0.30689 7 1PY -0.09619 -0.10782 -0.24416 -0.13901 0.30653 8 1PZ -0.00002 -0.00001 -0.00001 -0.00007 0.00006 9 3 H 1S 0.17942 -0.14392 -0.20646 0.26395 0.26147 10 4 H 1S 0.17937 0.14398 -0.20646 -0.26385 0.26156 11 5 C 1S 0.37181 0.47552 0.36569 0.23632 0.05425 12 1PX 0.11233 0.02041 -0.09065 -0.13527 -0.36354 13 1PY 0.10740 0.10578 -0.13991 -0.32955 0.13864 14 1PZ 0.00001 0.00002 -0.00001 -0.00007 0.00005 15 6 H 1S 0.12397 0.21218 0.21788 0.19468 0.26267 16 7 H 1S 0.15105 0.16821 0.23394 0.26253 -0.14132 17 8 C 1S 0.37196 -0.47542 0.36566 -0.23635 0.05428 18 1PX -0.11233 0.02034 0.09062 -0.13513 0.36370 19 1PY 0.10746 -0.10577 -0.13989 0.32956 0.13856 20 1PZ -0.00001 0.00001 0.00001 -0.00007 -0.00005 21 9 H 1S 0.12405 -0.21217 0.21783 -0.19456 0.26282 22 10 H 1S 0.15110 -0.16816 0.23392 -0.26258 -0.14130 6 7 8 9 10 O O O O O Eigenvalues -- -0.55079 -0.52091 -0.45602 -0.43936 -0.43739 1 1 C 1S 0.01060 -0.04942 -0.08355 -0.05117 0.00004 2 1PX 0.29690 0.01376 0.00431 0.42194 0.00008 3 1PY -0.31259 0.28809 -0.35741 0.14972 0.00036 4 1PZ 0.00000 -0.00017 0.00039 -0.00008 0.55580 5 2 C 1S 0.01062 0.04939 0.08360 -0.05110 -0.00005 6 1PX -0.29691 0.01406 0.00488 -0.42191 0.00005 7 1PY -0.31278 -0.28791 0.35723 0.15015 -0.00036 8 1PZ 0.00000 -0.00018 0.00039 0.00004 0.55576 9 3 H 1S -0.11671 0.16700 -0.31716 0.23559 0.00023 10 4 H 1S -0.11685 -0.16699 0.31687 0.23593 -0.00021 11 5 C 1S -0.01544 0.04064 -0.03633 0.00190 0.00005 12 1PX 0.11891 0.49603 0.11022 0.32816 0.00009 13 1PY 0.44651 -0.03526 -0.39240 -0.12079 0.00010 14 1PZ 0.00010 -0.00013 0.00012 -0.00009 0.43714 15 6 H 1S -0.08506 -0.33759 -0.11930 -0.27508 0.00000 16 7 H 1S -0.28163 0.15379 0.28804 0.20874 -0.00011 17 8 C 1S -0.01553 -0.04063 0.03630 0.00193 -0.00005 18 1PX -0.11852 0.49607 0.11057 -0.32802 0.00006 19 1PY 0.44660 0.03486 0.39249 -0.12030 -0.00011 20 1PZ -0.00010 -0.00013 0.00012 0.00005 0.43718 21 9 H 1S -0.08476 0.33762 0.11963 -0.27494 -0.00002 22 10 H 1S -0.28182 -0.15353 -0.28824 0.20837 0.00013 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01104 0.07396 0.16135 0.18988 1 1 C 1S 0.00000 0.00000 0.00001 -0.27630 0.02248 2 1PX -0.00004 -0.00005 -0.00006 0.58437 -0.01529 3 1PY -0.00006 -0.00009 -0.00013 0.02529 0.40265 4 1PZ -0.42471 -0.43716 -0.56533 -0.00007 -0.00012 5 2 C 1S 0.00000 0.00000 0.00001 0.27634 0.02261 6 1PX 0.00004 -0.00005 0.00006 0.58433 0.01559 7 1PY -0.00006 0.00009 -0.00013 -0.02545 0.40271 8 1PZ 0.42476 -0.43716 0.56534 -0.00007 0.00012 9 3 H 1S 0.00003 -0.00003 0.00004 -0.05707 -0.39938 10 4 H 1S 0.00003 0.00003 0.00004 0.05716 -0.39943 11 5 C 1S -0.00001 -0.00001 -0.00002 -0.01015 0.09259 12 1PX 0.00005 0.00005 -0.00006 0.14125 0.02284 13 1PY -0.00014 -0.00014 0.00007 -0.00667 0.32176 14 1PZ 0.56535 0.55578 -0.42473 -0.00002 0.00005 15 6 H 1S 0.00001 0.00000 0.00001 0.22262 -0.08039 16 7 H 1S 0.00000 0.00000 0.00000 -0.09299 0.24196 17 8 C 1S -0.00001 0.00001 -0.00003 0.01010 0.09254 18 1PX -0.00004 0.00005 0.00006 0.14123 -0.02290 19 1PY -0.00014 0.00014 0.00007 0.00654 0.32167 20 1PZ -0.56531 0.55578 0.42473 -0.00002 -0.00005 21 9 H 1S 0.00001 0.00000 0.00001 -0.22257 -0.08034 22 10 H 1S 0.00000 0.00000 0.00000 0.09288 0.24189 16 17 18 19 20 V V V V V Eigenvalues -- 0.21340 0.21556 0.21592 0.23003 0.23269 1 1 C 1S 0.34844 -0.30318 -0.25305 -0.01852 0.04221 2 1PX 0.00605 -0.15773 -0.15773 -0.03921 -0.23766 3 1PY 0.22167 0.31940 0.15759 0.14127 -0.13217 4 1PZ -0.00003 -0.00003 -0.00003 -0.00004 0.00005 5 2 C 1S -0.34893 0.29483 -0.26230 -0.01829 -0.03901 6 1PX 0.00635 -0.15262 0.16289 0.03893 -0.24026 7 1PY -0.22124 -0.31397 0.16852 0.14131 0.13314 8 1PZ -0.00003 -0.00003 0.00003 0.00004 0.00005 9 3 H 1S -0.45318 0.01984 0.10187 -0.07485 0.15584 10 4 H 1S 0.45328 -0.01667 0.10160 -0.07515 -0.15941 11 5 C 1S 0.13081 -0.16450 0.12084 0.42497 -0.19223 12 1PX 0.16660 -0.15822 0.45166 -0.05156 0.37657 13 1PY -0.08561 -0.42837 0.09504 -0.17506 -0.07735 14 1PZ -0.00005 -0.00009 -0.00004 -0.00004 -0.00006 15 6 H 1S 0.06456 0.00592 0.33820 -0.32324 0.46199 16 7 H 1S -0.26047 -0.21718 -0.17803 -0.39253 -0.05673 17 8 C 1S -0.13046 0.16807 0.11547 0.42520 0.19034 18 1PX 0.16579 -0.17321 -0.44649 0.05175 0.37498 19 1PY 0.08583 0.43126 0.08066 -0.17468 0.07436 20 1PZ -0.00005 -0.00009 0.00004 0.00004 -0.00005 21 9 H 1S -0.06405 0.00560 0.33840 -0.32358 -0.45912 22 10 H 1S 0.26010 0.21133 -0.18550 -0.39235 0.05513 21 22 V V Eigenvalues -- 0.23401 0.24473 1 1 C 1S -0.30071 -0.02278 2 1PX -0.24544 0.00025 3 1PY -0.09120 -0.30139 4 1PZ 0.00005 0.00005 5 2 C 1S -0.30093 0.02278 6 1PX 0.24290 0.00027 7 1PY -0.09003 0.30131 8 1PZ -0.00005 0.00005 9 3 H 1S 0.33561 0.21772 10 4 H 1S 0.33395 -0.21766 11 5 C 1S 0.14574 0.36559 12 1PX -0.14053 0.08242 13 1PY 0.30597 -0.16436 14 1PZ 0.00008 -0.00005 15 6 H 1S -0.24198 -0.15187 16 7 H 1S 0.18419 -0.41310 17 8 C 1S 0.14792 -0.36568 18 1PX 0.14441 0.08253 19 1PY 0.30699 0.16440 20 1PZ -0.00008 -0.00005 21 9 H 1S -0.24691 0.15182 22 10 H 1S 0.18481 0.41325 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10543 2 1PX 0.01492 0.98044 3 1PY 0.06263 0.03418 1.04933 4 1PZ -0.00001 0.00000 -0.00002 0.97858 5 2 C 1S 0.26354 -0.47550 -0.02946 0.00006 1.10543 6 1PX 0.47548 -0.67120 -0.02881 0.00011 -0.01492 7 1PY -0.02950 0.02888 0.08298 -0.00001 0.06264 8 1PZ -0.00006 0.00011 0.00001 0.25699 0.00001 9 3 H 1S 0.56166 0.33121 0.73543 -0.00018 -0.02343 10 4 H 1S -0.02342 0.02467 0.00524 0.00001 0.56165 11 5 C 1S -0.00325 0.01266 0.01101 0.00000 0.32470 12 1PX -0.02089 0.03209 -0.00250 -0.00001 0.30657 13 1PY 0.00644 0.01330 0.00861 -0.00001 0.41103 14 1PZ 0.00001 0.00000 0.00002 0.00570 0.00005 15 6 H 1S 0.05298 -0.07934 -0.00774 0.00001 -0.01491 16 7 H 1S -0.02033 0.02743 0.00067 0.00000 0.00424 17 8 C 1S 0.32468 0.27866 -0.42422 0.00005 -0.00324 18 1PX -0.30659 -0.11012 0.34976 0.00004 0.02089 19 1PY 0.41105 0.33491 -0.37423 0.00025 0.00644 20 1PZ -0.00005 0.00004 0.00025 0.96616 -0.00001 21 9 H 1S -0.01489 0.00208 0.01065 0.00000 0.05298 22 10 H 1S 0.00424 -0.01020 0.01690 0.00000 -0.02033 6 7 8 9 10 6 1PX 0.98043 7 1PY -0.03418 1.04933 8 1PZ 0.00000 0.00002 0.97857 9 3 H 1S -0.02467 0.00525 -0.00001 0.86234 10 4 H 1S -0.33115 0.73546 0.00019 -0.01267 0.86234 11 5 C 1S -0.27872 -0.42422 -0.00005 0.03979 -0.00910 12 1PX -0.11014 -0.34973 0.00005 0.03297 -0.00394 13 1PY -0.33494 -0.37418 -0.00025 0.04038 -0.02505 14 1PZ 0.00005 -0.00025 0.96616 0.00005 -0.00001 15 6 H 1S -0.00205 0.01067 0.00000 -0.01325 -0.02251 16 7 H 1S 0.01020 0.01691 0.00000 0.00663 0.08905 17 8 C 1S -0.01265 0.01101 0.00000 -0.00910 0.03978 18 1PX 0.03210 0.00250 -0.00001 0.00394 -0.03298 19 1PY -0.01330 0.00862 0.00001 -0.02505 0.04038 20 1PZ 0.00000 -0.00002 0.00570 0.00001 -0.00005 21 9 H 1S 0.07933 -0.00774 -0.00001 -0.02250 -0.01325 22 10 H 1S -0.02742 0.00067 0.00000 0.08905 0.00663 11 12 13 14 15 11 5 C 1S 1.12020 12 1PX -0.03686 1.10347 13 1PY -0.05117 -0.05240 1.07862 14 1PZ 0.00000 -0.00002 0.00002 1.02143 15 6 H 1S 0.55666 -0.80862 0.06300 0.00010 0.85171 16 7 H 1S 0.55320 0.31620 -0.74848 -0.00020 -0.00075 17 8 C 1S -0.01938 -0.01239 0.00787 -0.00002 0.00666 18 1PX 0.01239 0.00432 -0.00364 -0.00001 -0.00197 19 1PY 0.00787 0.00364 -0.02155 -0.00009 -0.00506 20 1PZ 0.00002 -0.00001 0.00009 -0.25699 0.00000 21 9 H 1S 0.00666 0.00197 -0.00507 0.00000 0.00713 22 10 H 1S 0.00205 0.01233 0.00035 0.00001 -0.00269 16 17 18 19 20 16 7 H 1S 0.84848 17 8 C 1S 0.00204 1.12020 18 1PX -0.01233 0.03686 1.10346 19 1PY 0.00035 -0.05121 0.05237 1.07861 20 1PZ -0.00001 0.00000 -0.00002 -0.00002 1.02142 21 9 H 1S -0.00269 0.55665 0.80862 0.06308 -0.00009 22 10 H 1S 0.03305 0.55325 -0.31617 -0.74846 0.00020 21 22 21 9 H 1S 0.85172 22 10 H 1S -0.00078 0.84847 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10543 2 1PX 0.00000 0.98044 3 1PY 0.00000 0.00000 1.04933 4 1PZ 0.00000 0.00000 0.00000 0.97858 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10543 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 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 1PX 0.98043 7 1PY 0.00000 1.04933 8 1PZ 0.00000 0.00000 0.97857 9 3 H 1S 0.00000 0.00000 0.00000 0.86234 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 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 C 1S 1.12020 12 1PX 0.00000 1.10347 13 1PY 0.00000 0.00000 1.07862 14 1PZ 0.00000 0.00000 0.00000 1.02143 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85171 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 0.84848 17 8 C 1S 0.00000 1.12020 18 1PX 0.00000 0.00000 1.10346 19 1PY 0.00000 0.00000 0.00000 1.07861 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 0.85172 22 10 H 1S 0.00000 0.84847 Gross orbital populations: 1 1 1 C 1S 1.10543 2 1PX 0.98044 3 1PY 1.04933 4 1PZ 0.97858 5 2 C 1S 1.10543 6 1PX 0.98043 7 1PY 1.04933 8 1PZ 0.97857 9 3 H 1S 0.86234 10 4 H 1S 0.86234 11 5 C 1S 1.12020 12 1PX 1.10347 13 1PY 1.07862 14 1PZ 1.02143 15 6 H 1S 0.85171 16 7 H 1S 0.84848 17 8 C 1S 1.12020 18 1PX 1.10346 19 1PY 1.07861 20 1PZ 1.02142 21 9 H 1S 0.85172 22 10 H 1S 0.84847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113785 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113758 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862340 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862338 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323715 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851711 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.848477 0.000000 0.000000 0.000000 8 C 0.000000 4.323692 0.000000 0.000000 9 H 0.000000 0.000000 0.851718 0.000000 10 H 0.000000 0.000000 0.000000 0.848466 Mulliken charges: 1 1 C -0.113785 2 C -0.113758 3 H 0.137660 4 H 0.137662 5 C -0.323715 6 H 0.148289 7 H 0.151523 8 C -0.323692 9 H 0.148282 10 H 0.151534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023875 2 C 0.023904 5 C -0.023903 8 C -0.023876 APT charges: 1 1 C -0.088093 2 C -0.088069 3 H 0.148752 4 H 0.148751 5 C -0.417532 6 H 0.198368 7 H 0.158482 8 C -0.417506 9 H 0.198344 10 H 0.158499 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060659 2 C 0.060682 5 C -0.060683 8 C -0.060663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0733 Z= 0.0000 Tot= 0.0733 N-N= 7.069851632478D+01 E-N=-1.145129909951D+02 KE=-1.311476073875D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034387 -1.014397 2 O -0.940336 -0.918000 3 O -0.809653 -0.795574 4 O -0.676630 -0.666174 5 O -0.620568 -0.583996 6 O -0.550788 -0.482129 7 O -0.520914 -0.489690 8 O -0.456018 -0.443492 9 O -0.439360 -0.426591 10 O -0.437395 -0.402439 11 O -0.351677 -0.334898 12 V 0.011037 -0.246704 13 V 0.073961 -0.204911 14 V 0.161348 -0.165088 15 V 0.189884 -0.192125 16 V 0.213400 -0.227209 17 V 0.215562 -0.130109 18 V 0.215918 -0.165407 19 V 0.230033 -0.221646 20 V 0.232694 -0.178923 21 V 0.234005 -0.179233 22 V 0.244725 -0.191774 Total kinetic energy from orbitals=-1.311476073875D+01 Exact polarizability: 52.729 0.001 38.971 0.002 0.000 6.698 Approx polarizability: 31.966 0.002 31.702 0.001 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 --- -81.3923 -0.0823 -0.0072 -0.0009 6.5531 8.4095 Low frequencies --- 14.0987 283.4056 479.8299 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6618515 1.5542501 6.0182067 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 -- -81.3911 283.4056 479.8297 Red. masses -- 1.5053 2.5515 1.1350 Frc consts -- 0.0059 0.1207 0.1540 IR Inten -- 0.0000 0.5838 7.9305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.10 0.00 0.00 0.00 0.07 2 6 0.00 0.00 -0.13 0.00 0.10 0.00 0.00 0.00 0.07 3 1 0.00 0.00 0.50 0.11 0.03 0.00 0.00 0.00 -0.22 4 1 0.00 0.00 -0.50 -0.11 0.03 0.00 0.00 0.00 -0.22 5 6 0.00 0.00 0.08 0.24 -0.07 0.00 0.00 0.00 -0.04 6 1 0.00 0.00 -0.11 0.23 -0.35 0.00 0.00 0.00 -0.54 7 1 0.00 0.00 0.46 0.49 0.02 0.00 0.00 0.00 0.39 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 -- 559.2958 681.0363 910.7017 Red. masses -- 2.3539 1.3046 1.5085 Frc consts -- 0.4338 0.3565 0.7371 IR Inten -- 0.1805 0.0000 4.4411 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.19 0.00 0.00 0.00 -0.12 -0.08 -0.01 0.00 2 6 0.13 -0.19 0.00 0.00 0.00 0.12 0.08 -0.01 0.00 3 1 0.04 0.20 0.00 0.00 0.00 -0.12 0.03 -0.05 0.00 4 1 0.04 -0.20 0.00 0.00 0.00 0.12 -0.03 -0.05 0.00 5 6 -0.08 -0.06 0.00 0.00 0.00 -0.01 0.12 -0.02 0.00 6 1 -0.08 0.35 0.00 0.00 0.00 -0.56 0.11 0.55 0.00 7 1 -0.48 -0.19 0.00 0.00 0.00 0.40 -0.37 -0.16 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 -- 937.9415 985.8204 1042.1164 Red. masses -- 1.1599 1.4434 1.3554 Frc consts -- 0.6012 0.8265 0.8672 IR Inten -- 40.5633 0.0000 0.0072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 2 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 3 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 4 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 5 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 6 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 7 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 -0.50 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 -- 1044.0736 1049.0532 1132.8979 Red. masses -- 1.5814 1.3258 1.7310 Frc consts -- 1.0157 0.8597 1.3090 IR Inten -- 28.3617 157.4525 0.2478 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.00 0.00 0.00 0.03 0.14 0.09 0.00 2 6 0.07 -0.08 0.00 0.00 0.00 0.03 -0.14 0.09 0.00 3 1 0.23 -0.01 0.00 0.00 0.00 0.05 0.57 -0.13 0.00 4 1 0.23 0.01 0.00 0.00 0.00 0.05 -0.57 -0.13 0.00 5 6 -0.12 0.04 0.00 0.00 0.00 -0.12 -0.02 -0.07 0.00 6 1 -0.09 -0.50 0.00 0.00 0.00 0.48 -0.04 0.02 0.00 7 1 0.37 0.17 0.00 0.00 0.00 0.51 -0.31 -0.15 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 0.50 0.31 -0.15 0.00 13 14 15 A A A Frequencies -- 1268.7784 1299.6099 1331.0061 Red. masses -- 1.1185 1.2638 1.1005 Frc consts -- 1.0608 1.2577 1.1486 IR Inten -- 0.5104 0.0107 10.2074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.08 -0.05 0.00 -0.03 0.03 0.00 2 6 -0.04 0.02 0.00 0.08 -0.05 0.00 -0.03 -0.03 0.00 3 1 0.58 -0.28 0.00 0.52 -0.30 0.00 0.19 -0.07 0.00 4 1 0.58 0.28 0.00 -0.52 -0.30 0.00 0.19 0.07 0.00 5 6 0.01 -0.06 0.00 -0.02 0.05 0.00 -0.02 -0.04 0.00 6 1 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 0.49 0.00 7 1 -0.22 -0.14 0.00 0.30 0.16 0.00 0.45 0.14 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 -- 1351.6436 1774.6122 1778.1830 Red. masses -- 1.2899 9.0314 8.1724 Frc consts -- 1.3885 16.7576 15.2249 IR Inten -- 31.9525 0.2056 0.1422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 0.00 2 6 0.09 -0.01 0.00 0.36 0.31 0.00 0.24 0.34 0.00 3 1 0.12 -0.08 0.00 -0.04 0.22 0.00 -0.29 -0.05 0.00 4 1 -0.12 -0.08 0.00 0.03 0.22 0.00 -0.29 0.04 0.00 5 6 0.02 0.07 0.00 -0.23 -0.31 0.00 -0.21 -0.30 0.00 6 1 0.01 -0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 0.00 7 1 -0.42 -0.11 0.00 0.12 -0.19 0.00 0.11 -0.18 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 -0.11 -0.18 0.00 0.12 0.18 0.00 19 20 21 A A A Frequencies -- 2719.4902 2722.1719 2744.3435 Red. masses -- 1.0795 1.0847 1.0823 Frc consts -- 4.7040 4.7357 4.8025 IR Inten -- 31.2489 1.0678 49.0632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 -0.04 0.00 2 6 -0.01 0.03 0.00 0.00 -0.02 0.00 -0.02 0.04 0.00 3 1 0.16 0.36 0.00 0.14 0.30 0.00 0.23 0.53 0.00 4 1 0.17 -0.37 0.00 -0.13 0.28 0.00 0.24 -0.54 0.00 5 6 0.04 -0.03 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00 6 1 -0.40 -0.01 0.00 0.42 0.01 0.00 0.30 0.01 0.00 7 1 -0.13 0.43 0.00 0.13 -0.43 0.00 0.07 -0.24 0.00 8 6 0.04 0.03 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 9 1 -0.37 0.01 0.00 -0.44 0.01 0.00 0.30 -0.01 0.00 10 1 -0.13 -0.40 0.00 -0.14 -0.45 0.00 0.07 0.24 0.00 22 23 24 A A A Frequencies -- 2753.8078 2782.4367 2789.0042 Red. masses -- 1.0851 1.0552 1.0543 Frc consts -- 4.8483 4.8132 4.8321 IR Inten -- 134.2654 141.6187 74.1290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.26 0.58 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 4 1 -0.25 0.58 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 5 6 0.03 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.04 0.00 6 1 -0.23 0.00 0.00 0.51 -0.02 0.00 -0.50 0.02 0.00 7 1 -0.06 0.20 0.00 -0.18 0.46 0.00 0.17 -0.46 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 -0.17 -0.46 0.00 -0.18 -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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 -- 87.15429 307.83565 394.98993 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99380 0.28136 0.21928 Rotational constants (GHZ): 20.70743 5.86268 4.56908 1 imaginary frequencies ignored. Zero-point vibrational energy 205884.9 (Joules/Mol) 49.20766 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.76 690.37 804.70 979.86 1310.30 (Kelvin) 1349.49 1418.37 1499.37 1502.19 1509.35 1629.99 1825.49 1869.85 1915.02 1944.71 2553.27 2558.41 3912.73 3916.59 3948.49 3962.11 4003.30 4012.75 Zero-point correction= 0.078417 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052313 Sum of electronic and zero-point Energies= 0.125332 Sum of electronic and thermal Energies= 0.129448 Sum of electronic and thermal Enthalpies= 0.130392 Sum of electronic and thermal Free Energies= 0.099227 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.149 65.591 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.876 Vibrational 50.013 8.187 3.831 Vibration 1 0.682 1.704 1.513 Vibration 2 0.836 1.295 0.711 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.866299D-24 -24.062332 -55.405568 Total V=0 0.101646D+13 12.007090 27.647347 Vib (Bot) 0.150526D-35 -35.822388 -82.484096 Vib (Bot) 1 0.677174D+00 -0.169300 -0.389828 Vib (Bot) 2 0.348605D+00 -0.457666 -1.053816 Vib (Bot) 3 0.278080D+00 -0.555830 -1.279846 Vib (V=0) 0.176618D+01 0.247035 0.568819 Vib (V=0) 1 0.134176D+01 0.127676 0.293984 Vib (V=0) 2 0.110953D+01 0.045139 0.103935 Vib (V=0) 3 0.107213D+01 0.030246 0.069644 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368505D+05 4.566443 10.514624 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032504 0.000055994 0.000000175 2 6 0.000013852 0.000044077 -0.000000085 3 1 -0.000016396 -0.000090689 0.000000697 4 1 0.000014292 -0.000108287 -0.000000472 5 6 -0.000031325 0.000056871 0.000001426 6 1 -0.000066108 -0.000001106 -0.000000361 7 1 0.000023889 0.000011585 -0.000000384 8 6 0.000017214 0.000071501 -0.000002948 9 1 0.000044807 -0.000034728 0.000000988 10 1 -0.000032729 -0.000005218 0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108287 RMS 0.000039063 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097468 RMS 0.000042031 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 0.02609 0.02668 Eigenvalues --- 0.04664 0.04666 0.08555 0.08611 0.10522 Eigenvalues --- 0.10525 0.11166 0.11552 0.13743 0.16937 Eigenvalues --- 0.26846 0.26924 0.27677 0.27880 0.28072 Eigenvalues --- 0.28143 0.43028 0.77057 0.78343 Eigenvalue 1 is -9.47D-04 should be greater than 0.000000 Eigenvector: D4 D3 D2 D1 D12 1 -0.51722 -0.49950 -0.49949 -0.48177 -0.02230 D8 D7 D11 D5 D9 1 -0.02230 -0.01118 -0.01118 0.00756 0.00756 Angle between quadratic step and forces= 44.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051050 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77488 -0.00005 0.00000 -0.00012 -0.00012 2.77476 R2 2.06879 -0.00008 0.00000 -0.00030 -0.00030 2.06849 R3 2.52336 -0.00004 0.00000 -0.00002 -0.00002 2.52334 R4 2.06885 -0.00009 0.00000 -0.00036 -0.00036 2.06849 R5 2.52340 -0.00010 0.00000 -0.00006 -0.00006 2.52334 R6 2.04179 -0.00007 0.00000 -0.00020 -0.00020 2.04158 R7 2.04235 -0.00002 0.00000 -0.00007 -0.00007 2.04228 R8 2.04174 -0.00005 0.00000 -0.00016 -0.00016 2.04158 R9 2.04228 -0.00001 0.00000 0.00000 0.00000 2.04228 A1 1.99465 0.00008 0.00000 0.00062 0.00062 1.99527 A2 2.18704 -0.00005 0.00000 -0.00028 -0.00028 2.18676 A3 2.10149 -0.00003 0.00000 -0.00034 -0.00034 2.10116 A4 1.99463 0.00008 0.00000 0.00064 0.00064 1.99527 A5 2.18704 -0.00005 0.00000 -0.00028 -0.00028 2.18676 A6 2.10152 -0.00004 0.00000 -0.00036 -0.00036 2.10116 A7 2.14759 -0.00001 0.00000 -0.00008 -0.00008 2.14751 A8 2.16072 0.00003 0.00000 0.00027 0.00027 2.16099 A9 1.97487 -0.00001 0.00000 -0.00019 -0.00019 1.97469 A10 2.14722 0.00002 0.00000 0.00028 0.00028 2.14751 A11 2.16073 0.00002 0.00000 0.00027 0.00027 2.16099 A12 1.97524 -0.00004 0.00000 -0.00055 -0.00055 1.97469 D1 -0.00040 0.00000 0.00000 -0.00040 -0.00040 -0.00080 D2 3.14118 0.00000 0.00000 -0.00042 -0.00042 3.14076 D3 3.14118 0.00000 0.00000 -0.00041 -0.00041 3.14076 D4 -0.00043 0.00000 0.00000 -0.00043 -0.00043 -0.00086 D5 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D6 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D7 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D8 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 D9 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D12 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001107 0.001800 YES RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-1.450266D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0948 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.3353 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0948 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.3353 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0805 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.0808 -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) 114.2853 -DE/DX = 0.0001 ! ! A2 A(2,1,8) 125.3081 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.4066 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.2836 -DE/DX = 0.0001 ! ! A5 A(1,2,5) 125.3084 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.408 -DE/DX = 0.0 ! ! A7 A(2,5,6) 123.0477 -DE/DX = 0.0 ! ! A8 A(2,5,7) 123.8003 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.1519 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.0269 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.8004 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1727 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0228 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.9764 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) 179.9761 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) -0.0248 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -179.9984 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.0011 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.0004 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 179.9978 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) -179.9993 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -0.0007 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) -0.0002 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) 179.9985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C4H6|RS5215|14-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.734227,0.579074,0.000086|C,0.734176,0.579127, -0.000085|H,-1.184515,1.576939,0.000334|H,1.184376,1.577066,-0.000339| C,1.506003,-0.510543,0.000061|H,2.585627,-0.467885,-0.000063|H,1.12064 3,-1.520269,0.000335|C,-1.505959,-0.510638,-0.000059|H,-2.585548,-0.46 7671,0.000051|H,-1.120537,-1.520301,-0.000338||Version=EM64W-G09RevD.0 1|State=1-A|HF=0.0469143|RMSD=2.158e-010|RMSF=3.906e-005|ZeroPoint=0.0 784174|Thermal=0.0825333|Dipole=-0.0000005,0.0288282,-0.0000083|Dipole Deriv=0.0466534,-0.0486109,-0.0000051,-0.0767002,-0.1903155,-0.0000135 ,-0.000013,0.0000268,-0.1206164,0.0466152,0.0486231,-0.0000067,0.07671 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IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:04:04 2017.