Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4012. 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 20-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Execerise 1a\Jmol ver\butadiene_J.chk 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 -3.60119 -0.17857 0. H -4.67119 -0.17857 0. C -2.92592 0.99641 0. H -3.45908 1.92411 0. C -1.57072 0.99641 0. H -1.03205 0.07189 0. H -1.03755 1.92411 0. C -2.92592 -1.35355 0. H -1.85593 -1.35991 0. H -3.46458 -2.27807 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,8) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,8) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(3,5,6) 120.2269 estimate D2E/DX2 ! ! A8 A(3,5,7) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(1,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(1,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,8,10) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,5,7) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 180.0 estimate D2E/DX2 ! ! D12 D(4,3,5,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.601190 -0.178571 0.000000 2 1 0 -4.671190 -0.178571 0.000000 3 6 0 -2.925916 0.996406 0.000000 4 1 0 -3.459080 1.924111 0.000000 5 6 0 -1.570716 0.996406 0.000000 6 1 0 -1.032050 0.071885 0.000000 7 1 0 -1.037552 1.924111 0.000000 8 6 0 -2.925916 -1.353549 0.000000 9 1 0 -1.855935 -1.359906 0.000000 10 1 0 -3.464582 -2.278070 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 C 2.345932 3.315647 1.355200 2.103938 0.000000 6 H 2.581320 3.647749 2.107479 3.053066 1.070000 7 H 3.315647 4.198166 2.103938 2.421528 1.070000 8 C 1.355200 2.103938 2.349955 3.320740 2.712721 9 H 2.107479 3.053066 2.587869 3.654427 2.373511 10 H 2.103938 2.421527 3.318486 4.202184 3.782713 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 2.370357 3.782720 0.000000 9 H 1.651912 3.384452 1.070000 0.000000 10 H 3.382233 4.852710 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.920856 0.000000 2 1 0 -0.318566 1.942333 0.000000 3 6 0 -0.920648 -0.073616 0.000000 4 1 0 -1.965019 0.159168 0.000000 5 6 0 -0.517171 -1.367360 0.000000 6 1 0 0.525799 -1.606346 0.000000 7 1 0 -1.244070 -2.152547 0.000000 8 6 0 1.322740 0.626024 0.000000 9 1 0 1.647369 -0.393543 0.000000 10 1 0 2.044961 1.415516 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1338291 7.0798716 5.1677195 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.740164891660 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.602002029844 3.670477226801 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -1.739772589140 -0.139114594151 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -3.713348206137 0.300784768783 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -0.977311700501 -2.583936347968 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.993615467206 -3.035553736875 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.350951504901 -4.067724019193 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.499616506280 1.183013848111 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.113076675198 -0.743687690955 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.864416298644 2.674936665528 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 72.2777739002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 4 Cut=1.00D-07 Err=2.44D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.664183333047E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0050 ********************************************************************** 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 -- -1.08195 -0.92853 -0.83250 -0.66836 -0.64181 Alpha occ. eigenvalues -- -0.55894 -0.50667 -0.46109 -0.45063 -0.45035 Alpha occ. eigenvalues -- -0.34029 Alpha virt. eigenvalues -- -0.00010 0.07549 0.17796 0.18354 0.21413 Alpha virt. eigenvalues -- 0.21688 0.22332 0.22346 0.23626 0.23818 Alpha virt. eigenvalues -- 0.25112 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08195 -0.92853 -0.83250 -0.66836 -0.64181 1 1 C 1S 0.51057 0.32195 -0.28731 -0.29516 0.01547 2 1PX 0.00432 0.23706 0.33008 -0.01562 0.05512 3 1PY -0.14557 0.10347 -0.02878 -0.23616 0.41189 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.17102 0.16153 -0.19952 -0.27970 0.25201 6 3 C 1S 0.51068 -0.32196 -0.28666 0.29604 0.01173 7 1PX 0.14598 0.08373 0.05416 -0.24056 -0.40295 8 1PY 0.00665 0.24356 -0.32697 -0.03617 -0.08713 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.17078 -0.16172 -0.19835 0.28404 0.24846 11 5 C 1S 0.35245 -0.46601 0.37165 -0.26313 0.09783 12 1PX 0.00324 0.09302 0.07682 -0.15197 -0.34954 13 1PY 0.15928 -0.07241 -0.13192 0.29075 -0.17812 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.16557 -0.14770 0.25950 -0.23646 -0.15484 16 7 H 1S 0.11084 -0.22280 0.20063 -0.20511 0.28196 17 8 C 1S 0.35142 0.46769 0.37038 0.26467 0.09407 18 1PX -0.15823 -0.07988 0.13750 0.30413 0.14325 19 1PY -0.01629 0.08640 -0.06626 -0.12269 0.36457 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.16502 0.14887 0.25911 0.23480 -0.15817 22 10 H 1S 0.11050 0.22350 0.19965 0.20871 0.27834 6 7 8 9 10 O O O O O Eigenvalues -- -0.55894 -0.50667 -0.46109 -0.45063 -0.45035 1 1 C 1S 0.02373 -0.05773 -0.03170 0.00000 -0.06103 2 1PX 0.41260 -0.20403 0.23963 0.00000 0.24149 3 1PY -0.11086 0.19939 0.39503 0.00000 -0.25546 4 1PZ 0.00000 0.00000 0.00000 0.57503 0.00000 5 2 H 1S -0.15084 0.15659 0.23220 0.00000 -0.30189 6 3 C 1S 0.02325 0.05701 -0.02827 0.00000 0.06307 7 1PX 0.14310 0.21935 -0.38400 0.00000 -0.25599 8 1PY -0.40229 -0.18496 -0.26239 0.00000 0.23328 9 1PZ 0.00000 0.00000 0.00000 0.57519 0.00000 10 4 H 1S -0.15008 -0.15966 0.24375 0.00000 0.29072 11 5 C 1S -0.01417 0.07004 -0.01302 0.00000 -0.00897 12 1PX -0.27908 0.32463 0.25988 0.00000 0.39056 13 1PY 0.35734 0.37513 0.23492 0.00000 -0.18776 14 1PZ 0.00000 0.00000 0.00000 0.41158 0.00000 15 6 H 1S -0.28986 0.16245 0.18389 0.00000 0.28728 16 7 H 1S -0.06760 -0.32902 -0.28424 0.00000 -0.09973 17 8 C 1S -0.01400 -0.06926 -0.01434 0.00000 0.00936 18 1PX -0.37945 0.34984 -0.21887 0.00000 -0.20927 19 1PY 0.24833 0.35875 -0.25597 0.00000 0.38576 20 1PZ 0.00000 0.00000 0.00000 0.41122 0.00000 21 9 H 1S -0.28980 -0.16497 0.16741 0.00000 -0.29554 22 10 H 1S -0.06767 0.33306 -0.27557 0.00000 0.11282 11 12 13 14 15 O V V V V Eigenvalues -- -0.34029 -0.00010 0.07549 0.17796 0.18354 1 1 C 1S 0.00000 0.00000 0.00000 -0.13199 0.06241 2 1PX 0.00000 0.00000 0.00000 0.45741 0.34119 3 1PY 0.00000 0.00000 0.00000 0.36238 -0.22812 4 1PZ 0.40521 -0.41128 0.57965 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.12830 0.31308 6 3 C 1S 0.00000 0.00000 0.00000 0.12813 0.06492 7 1PX 0.00000 0.00000 0.00000 0.30915 0.27166 8 1PY 0.00000 0.00000 0.00000 0.50296 -0.29467 9 1PZ -0.40516 -0.41152 -0.57936 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.10992 0.32218 11 5 C 1S 0.00000 0.00000 0.00000 0.06920 -0.08733 12 1PX 0.00000 0.00000 0.00000 0.03424 0.24268 13 1PY 0.00000 0.00000 0.00000 0.26951 -0.32133 14 1PZ -0.57921 0.57546 0.40492 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 -0.05039 -0.23648 16 7 H 1S 0.00000 0.00000 0.00000 0.21766 -0.00162 17 8 C 1S 0.00000 0.00000 0.00000 -0.06208 -0.09190 18 1PX 0.00000 0.00000 0.00000 0.24593 0.35723 19 1PY 0.00000 0.00000 0.00000 0.06705 -0.21143 20 1PZ 0.57979 0.57476 -0.40545 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.06130 -0.23308 22 10 H 1S 0.00000 0.00000 0.00000 -0.21780 -0.01459 16 17 18 19 20 V V V V V Eigenvalues -- 0.21413 0.21688 0.22332 0.22346 0.23626 1 1 C 1S 0.24066 0.33557 -0.03286 -0.40054 -0.15144 2 1PX 0.19710 0.22440 -0.00231 0.19413 0.14653 3 1PY 0.02857 -0.28099 0.07706 -0.20916 0.21543 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.14835 0.05588 -0.03035 0.52102 -0.03784 6 3 C 1S 0.24521 -0.33263 0.23617 0.32822 0.14789 7 1PX -0.00246 -0.29647 -0.21042 -0.11477 0.20787 8 1PY -0.20354 0.19713 0.11550 0.12945 0.16277 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S -0.14200 -0.05569 -0.36860 -0.37191 0.04430 11 5 C 1S -0.23705 0.17208 0.29309 -0.26372 0.20633 12 1PX -0.27471 -0.27024 0.01413 -0.06542 -0.27339 13 1PY -0.29220 0.30642 -0.21856 0.04920 -0.26677 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.33949 0.23105 -0.19608 0.27123 0.02680 16 7 H 1S -0.21154 -0.10181 -0.34818 0.19126 -0.46679 17 8 C 1S -0.23401 -0.18412 0.38810 0.00286 -0.20820 18 1PX 0.26193 0.32808 0.20502 -0.10066 -0.24437 19 1PY 0.30431 -0.23462 -0.04446 -0.04576 -0.29194 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.34597 -0.21623 -0.33041 -0.07140 -0.02377 22 10 H 1S -0.21441 0.10410 -0.38136 0.08347 0.46718 21 22 V V Eigenvalues -- 0.23818 0.25112 1 1 C 1S -0.28432 0.00285 2 1PX -0.09641 0.14370 3 1PY -0.24356 -0.22348 4 1PZ 0.00000 0.00000 5 2 H 1S 0.35045 0.18584 6 3 C 1S -0.28328 -0.00210 7 1PX 0.23225 -0.23462 8 1PY 0.11516 0.12479 9 1PZ 0.00000 0.00000 10 4 H 1S 0.34778 -0.18638 11 5 C 1S 0.17834 0.32906 12 1PX -0.30533 0.23623 13 1PY 0.01014 -0.01578 14 1PZ 0.00000 0.00000 15 6 H 1S 0.11863 -0.47211 16 7 H 1S -0.29551 -0.08462 17 8 C 1S 0.18121 -0.32958 18 1PX -0.03375 -0.03506 19 1PY 0.30693 0.23421 20 1PZ 0.00000 0.00000 21 9 H 1S 0.11899 0.47246 22 10 H 1S -0.30076 0.08483 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08574 2 1PX -0.02322 0.99211 3 1PY 0.06452 -0.02532 1.06301 4 1PZ 0.00000 0.00000 0.00000 0.98971 5 2 H 1S 0.56310 -0.24003 0.76841 0.00000 0.85844 6 3 C 1S 0.29311 -0.33259 -0.36594 0.00000 -0.01501 7 1PX 0.33846 -0.23928 -0.36347 0.00000 -0.01140 8 1PY 0.36058 -0.37836 -0.29846 0.00000 -0.01151 9 1PZ 0.00000 0.00000 0.00000 0.33315 0.00000 10 4 H 1S -0.01538 0.01091 0.01240 0.00000 -0.01540 11 5 C 1S -0.00220 -0.00440 0.00981 0.00000 0.04379 12 1PX -0.01692 0.01148 -0.00517 0.00000 -0.01993 13 1PY -0.00364 0.01494 0.01407 0.00000 0.06345 14 1PZ 0.00000 0.00000 0.00000 0.00393 0.00000 15 6 H 1S -0.01959 0.01443 0.01799 0.00000 0.00987 16 7 H 1S 0.04920 -0.04066 -0.05060 0.00000 -0.01171 17 8 C 1S 0.30094 0.48575 -0.11499 0.00000 -0.00693 18 1PX -0.48610 -0.60403 0.15362 0.00000 0.01602 19 1PY 0.10028 0.16327 0.07339 0.00000 -0.01318 20 1PZ 0.00000 0.00000 0.00000 0.94281 0.00000 21 9 H 1S 0.00274 -0.01604 0.00839 0.00000 0.08202 22 10 H 1S -0.01054 -0.00645 0.00577 0.00000 -0.01751 6 7 8 9 10 6 3 C 1S 1.08594 7 1PX -0.06668 1.06616 8 1PY 0.01842 -0.01927 0.98897 9 1PZ 0.00000 0.00000 0.00000 0.99000 10 4 H 1S 0.56399 -0.78464 0.17689 0.00000 0.85803 11 5 C 1S 0.30041 0.15413 -0.47522 0.00000 -0.00686 12 1PX -0.14019 0.04265 0.21733 0.00000 0.01440 13 1PY 0.47533 0.20631 -0.57403 0.00000 -0.01488 14 1PZ 0.00000 0.00000 0.00000 0.94282 0.00000 15 6 H 1S 0.00270 -0.00973 0.01529 0.00000 0.08191 16 7 H 1S -0.01035 -0.00611 0.00618 0.00000 -0.01727 17 8 C 1S -0.00222 -0.01028 0.00352 0.00000 0.04369 18 1PX 0.00265 0.01367 0.01521 0.00000 -0.06499 19 1PY 0.01721 -0.00470 0.01235 0.00000 0.01466 20 1PZ 0.00000 0.00000 0.00000 0.00324 0.00000 21 9 H 1S -0.01959 -0.01690 -0.01570 0.00000 0.00965 22 10 H 1S 0.04923 0.04721 0.04466 0.00000 -0.01165 11 12 13 14 15 11 5 C 1S 1.12734 12 1PX 0.02388 1.12636 13 1PY -0.06649 0.02298 1.04626 14 1PZ 0.00000 0.00000 0.00000 1.00976 15 6 H 1S 0.56243 0.78081 -0.18342 0.00000 0.84642 16 7 H 1S 0.56304 -0.54621 -0.59634 0.00000 -0.01322 17 8 C 1S -0.04285 -0.03730 -0.00532 0.00000 0.00187 18 1PX 0.00232 -0.02563 0.01774 0.00000 -0.01271 19 1PY 0.03760 0.05082 -0.01993 0.00000 -0.02008 20 1PZ 0.00000 0.00000 0.00000 -0.33315 0.00000 21 9 H 1S 0.00170 0.01859 0.01428 0.00000 0.08926 22 10 H 1S 0.01635 0.01387 0.00205 0.00000 0.00021 16 17 18 19 20 16 7 H 1S 0.85464 17 8 C 1S 0.01634 1.12720 18 1PX -0.00102 0.06839 1.04282 19 1PY -0.01387 -0.01816 0.01609 1.12958 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01053 21 9 H 1S 0.00023 0.56234 0.24767 -0.76296 0.00000 22 10 H 1S 0.00050 0.56324 0.54873 0.59377 0.00000 21 22 21 9 H 1S 0.84651 22 10 H 1S -0.01318 0.85447 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08574 2 1PX 0.00000 0.99211 3 1PY 0.00000 0.00000 1.06301 4 1PZ 0.00000 0.00000 0.00000 0.98971 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85844 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 3 C 1S 1.08594 7 1PX 0.00000 1.06616 8 1PY 0.00000 0.00000 0.98897 9 1PZ 0.00000 0.00000 0.00000 0.99000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85803 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 1.12734 12 1PX 0.00000 1.12636 13 1PY 0.00000 0.00000 1.04626 14 1PZ 0.00000 0.00000 0.00000 1.00976 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.84642 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 0.85464 17 8 C 1S 0.00000 1.12720 18 1PX 0.00000 0.00000 1.04282 19 1PY 0.00000 0.00000 0.00000 1.12958 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01053 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 0.84651 22 10 H 1S 0.00000 0.85447 Gross orbital populations: 1 1 1 C 1S 1.08574 2 1PX 0.99211 3 1PY 1.06301 4 1PZ 0.98971 5 2 H 1S 0.85844 6 3 C 1S 1.08594 7 1PX 1.06616 8 1PY 0.98897 9 1PZ 0.99000 10 4 H 1S 0.85803 11 5 C 1S 1.12734 12 1PX 1.12636 13 1PY 1.04626 14 1PZ 1.00976 15 6 H 1S 0.84642 16 7 H 1S 0.85464 17 8 C 1S 1.12720 18 1PX 1.04282 19 1PY 1.12958 20 1PZ 1.01053 21 9 H 1S 0.84651 22 10 H 1S 0.85447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130572 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858440 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.131064 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858034 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.309725 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846421 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 C 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 0.854639 0.000000 0.000000 0.000000 8 C 0.000000 4.310129 0.000000 0.000000 9 H 0.000000 0.000000 0.846510 0.000000 10 H 0.000000 0.000000 0.000000 0.854467 Mulliken charges: 1 1 C -0.130572 2 H 0.141560 3 C -0.131064 4 H 0.141966 5 C -0.309725 6 H 0.153579 7 H 0.145361 8 C -0.310129 9 H 0.153490 10 H 0.145533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010989 3 C 0.010903 5 C -0.010785 8 C -0.011106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0238 Y= 0.0177 Z= 0.0000 Tot= 0.0297 N-N= 7.227777390019D+01 E-N=-1.173563492816D+02 KE=-1.322410774966D+01 Symmetry A' KE=-1.174506270749D+01 Symmetry A" KE=-1.479045042165D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.081948 -1.056010 2 O -0.928525 -0.905537 3 O -0.832504 -0.815590 4 O -0.668360 -0.660318 5 O -0.641807 -0.602754 6 O -0.558944 -0.494377 7 O -0.506675 -0.473867 8 O -0.461092 -0.432987 9 O -0.450628 -0.412812 10 O -0.450354 -0.431093 11 O -0.340289 -0.326710 12 V -0.000100 -0.252668 13 V 0.075493 -0.201574 14 V 0.177955 -0.134711 15 V 0.183544 -0.169701 16 V 0.214131 -0.188838 17 V 0.216884 -0.143185 18 V 0.223319 -0.220081 19 V 0.223456 -0.221199 20 V 0.236262 -0.172417 21 V 0.238184 -0.183798 22 V 0.251123 -0.189192 Total kinetic energy from orbitals=-1.322410774966D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037157668 -0.098375272 0.000000000 2 1 -0.014965068 0.000033377 0.000000000 3 6 0.067245207 0.080746881 0.000000000 4 1 -0.007685271 0.012550900 0.000000000 5 6 -0.014302956 0.020084857 0.000000000 6 1 0.012480989 -0.000322242 0.000000000 7 1 0.008437500 0.000466194 0.000000000 8 6 -0.024322978 0.002907928 0.000000000 9 1 0.006483956 -0.010587652 0.000000000 10 1 0.003786289 -0.007504971 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.098375272 RMS 0.028402484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131403306 RMS 0.026378101 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 0.53930 0.53930 RFO step: Lambda=-4.99752685D-02 EMin= 2.68137380D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.843 Iteration 1 RMS(Cart)= 0.21297319 RMS(Int)= 0.00801702 Iteration 2 RMS(Cart)= 0.01105527 RMS(Int)= 0.00002948 Iteration 3 RMS(Cart)= 0.00007503 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01497 0.00000 0.02988 0.02988 2.05188 R2 2.56096 0.13140 0.00000 0.18800 0.18800 2.74896 R3 2.56096 0.00616 0.00000 0.00882 0.00882 2.56977 R4 2.02201 0.01471 0.00000 0.02937 0.02937 2.05138 R5 2.56096 0.00662 0.00000 0.00946 0.00946 2.57042 R6 2.02201 0.00656 0.00000 0.01310 0.01310 2.03511 R7 2.02201 0.00461 0.00000 0.00920 0.00920 2.03121 R8 2.02201 0.00655 0.00000 0.01307 0.01307 2.03508 R9 2.02201 0.00458 0.00000 0.00914 0.00914 2.03115 A1 2.09241 -0.01926 0.00000 -0.06019 -0.06019 2.03223 A2 2.09241 -0.01920 0.00000 -0.05991 -0.05991 2.03250 A3 2.09836 0.03846 0.00000 0.12010 0.12010 2.21846 A4 2.09836 -0.02021 0.00000 -0.06347 -0.06347 2.03489 A5 2.09241 0.03958 0.00000 0.12361 0.12361 2.21602 A6 2.09241 -0.01938 0.00000 -0.06014 -0.06014 2.03227 A7 2.09836 0.00954 0.00000 0.03832 0.03832 2.13668 A8 2.09241 0.00239 0.00000 0.00959 0.00959 2.10201 A9 2.09241 -0.01193 0.00000 -0.04791 -0.04791 2.04450 A10 2.09836 0.00947 0.00000 0.03802 0.03802 2.13637 A11 2.09241 0.00239 0.00000 0.00961 0.00961 2.10202 A12 2.09241 -0.01186 0.00000 -0.04763 -0.04763 2.04479 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.131403 0.000450 NO RMS Force 0.026378 0.000300 NO Maximum Displacement 0.616416 0.001800 NO RMS Displacement 0.218189 0.001200 NO Predicted change in Energy=-2.662122D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.566606 -0.256583 0.000000 2 1 0 -4.650371 -0.189970 0.000000 3 6 0 -2.840243 1.003777 0.000000 4 1 0 -3.438667 1.909476 0.000000 5 6 0 -1.490212 1.169860 0.000000 6 1 0 -0.806128 0.338107 0.000000 7 1 0 -1.062939 2.156156 0.000000 8 6 0 -3.036654 -1.508936 0.000000 9 1 0 -1.974409 -1.686100 0.000000 10 1 0 -3.677898 -2.371537 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085811 0.000000 3 C 1.454685 2.168316 0.000000 4 H 2.169835 2.424025 1.085543 0.000000 5 C 2.519157 3.440311 1.360209 2.084109 0.000000 6 H 2.823809 3.880344 2.140267 3.065854 1.076932 7 H 3.477019 4.286487 2.118204 2.388500 1.074869 8 C 1.359866 2.084168 2.520377 3.441970 3.093126 9 H 2.139768 3.065808 2.825792 3.882295 2.896714 10 H 2.117879 2.388501 3.477701 4.287692 4.162626 6 7 8 9 10 6 H 0.000000 7 H 1.836097 0.000000 8 C 2.896000 4.162745 0.000000 9 H 2.337155 3.948887 1.076917 0.000000 10 H 3.948321 5.228577 1.074837 1.836218 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.925580 0.000000 2 1 0 -0.463961 1.907275 0.000000 3 6 0 -0.900903 -0.216560 0.000000 4 1 0 -1.963986 0.003116 0.000000 5 6 0 -0.554240 -1.531851 0.000000 6 1 0 0.471956 -1.858509 0.000000 7 1 0 -1.311610 -2.294566 0.000000 8 6 0 1.359588 0.898105 0.000000 9 1 0 1.918224 -0.022588 0.000000 10 1 0 1.922704 1.813625 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0979667 5.6409796 4.4509308 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4385612577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Execerise 1a\Jmol ver\butadiene_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999240 0.000000 0.000000 -0.038976 Ang= -4.47 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=1.08D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.496051807440E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010285660 -0.029885004 0.000000000 2 1 -0.004853220 0.005329945 0.000000000 3 6 0.031881706 0.005728138 0.000000000 4 1 -0.007184728 0.001477609 0.000000000 5 6 -0.031535252 -0.009429477 0.000000000 6 1 0.002348535 0.001631678 0.000000000 7 1 0.004366172 -0.000090302 0.000000000 8 6 -0.007349238 0.031890702 0.000000000 9 1 -0.000215449 -0.002892799 0.000000000 10 1 0.002255813 -0.003760489 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031890702 RMS 0.012059904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025597975 RMS 0.007095977 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.68D-02 DEPred=-2.66D-02 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 6.32D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15486 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16165 0.22000 0.26524 Eigenvalues --- 0.36641 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37257 0.48409 0.53930 0.73573 RFO step: Lambda=-3.53911550D-03 EMin= 2.68137380D-02 Quartic linear search produced a step of -0.07293. Iteration 1 RMS(Cart)= 0.03442515 RMS(Int)= 0.00046722 Iteration 2 RMS(Cart)= 0.00044450 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.15D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05188 0.00517 -0.00218 0.01718 0.01500 2.06689 R2 2.74896 -0.00065 -0.01371 0.02833 0.01461 2.76357 R3 2.56977 -0.02531 -0.00064 -0.04182 -0.04247 2.52731 R4 2.05138 0.00519 -0.00214 0.01716 0.01502 2.06640 R5 2.57042 -0.02560 -0.00069 -0.04221 -0.04290 2.52752 R6 2.03511 0.00023 -0.00096 0.00251 0.00156 2.03667 R7 2.03121 0.00165 -0.00067 0.00544 0.00477 2.03598 R8 2.03508 0.00026 -0.00095 0.00259 0.00164 2.03671 R9 2.03115 0.00167 -0.00067 0.00548 0.00481 2.03596 A1 2.03223 -0.00185 0.00439 -0.02333 -0.01894 2.01329 A2 2.03250 0.00846 0.00437 0.03509 0.03946 2.07196 A3 2.21846 -0.00661 -0.00876 -0.01176 -0.02052 2.19794 A4 2.03489 -0.00217 0.00463 -0.02531 -0.02068 2.01421 A5 2.21602 -0.00629 -0.00901 -0.00997 -0.01898 2.19704 A6 2.03227 0.00846 0.00439 0.03528 0.03966 2.07193 A7 2.13668 0.00113 -0.00279 0.01076 0.00797 2.14464 A8 2.10201 0.00354 -0.00070 0.02115 0.02045 2.12246 A9 2.04450 -0.00467 0.00349 -0.03191 -0.02842 2.01609 A10 2.13637 0.00117 -0.00277 0.01098 0.00821 2.14458 A11 2.10202 0.00353 -0.00070 0.02109 0.02039 2.12241 A12 2.04479 -0.00470 0.00347 -0.03207 -0.02860 2.01619 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.025598 0.000450 NO RMS Force 0.007096 0.000300 NO Maximum Displacement 0.084257 0.001800 NO RMS Displacement 0.034407 0.001200 NO Predicted change in Energy=-1.902859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.571605 -0.258210 0.000000 2 1 0 -4.661778 -0.169830 0.000000 3 6 0 -2.840665 1.008438 0.000000 4 1 0 -3.461697 1.908461 0.000000 5 6 0 -1.510228 1.145768 0.000000 6 1 0 -0.835306 0.305505 0.000000 7 1 0 -1.042762 2.116464 0.000000 8 6 0 -3.025942 -1.479224 0.000000 9 1 0 -1.960835 -1.644032 0.000000 10 1 0 -3.633311 -2.369088 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093750 0.000000 3 C 1.462419 2.169047 0.000000 4 H 2.169457 2.399893 1.093491 0.000000 5 C 2.494079 3.415123 1.337506 2.095216 0.000000 6 H 2.793762 3.855883 2.124989 3.076913 1.077758 7 H 3.469023 4.280703 2.111913 2.427861 1.077392 8 C 1.337394 2.095345 2.494552 3.415595 3.031167 9 H 2.124872 3.077070 2.794583 3.856525 2.825956 10 H 2.111780 2.427855 3.469290 4.280990 4.106300 6 7 8 9 10 6 H 0.000000 7 H 1.822803 0.000000 8 C 2.825623 4.106333 0.000000 9 H 2.251113 3.870941 1.077782 0.000000 10 H 3.870695 5.179877 1.077384 1.822878 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.929084 0.000000 2 1 0 -0.488559 1.907653 0.000000 3 6 0 -0.902686 -0.221493 0.000000 4 1 0 -1.969381 0.019094 0.000000 5 6 0 -0.533953 -1.507168 0.000000 6 1 0 0.497390 -1.820045 0.000000 7 1 0 -1.260293 -2.302910 0.000000 8 6 0 1.336423 0.878134 0.000000 9 1 0 1.886549 -0.048676 0.000000 10 1 0 1.935589 1.773542 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0311747 5.8132134 4.5543488 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7183544334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Execerise 1a\Jmol ver\butadiene_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001057 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.36D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.473207401199E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001772623 -0.003673601 0.000000000 2 1 -0.000945580 0.002713597 0.000000000 3 6 0.002633173 0.003206019 0.000000000 4 1 -0.002918598 -0.000492499 0.000000000 5 6 -0.004929314 -0.002286847 0.000000000 6 1 0.002691358 0.000517659 0.000000000 7 1 0.003229970 0.000115260 0.000000000 8 6 -0.000393299 0.005363822 0.000000000 9 1 0.000888338 -0.002598707 0.000000000 10 1 0.001516573 -0.002864704 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005363822 RMS 0.002200966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003618553 RMS 0.001675237 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.28D-03 DEPred=-1.90D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4853D-01 3.2376D-01 Trust test= 1.20D+00 RLast= 1.08D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16158 0.21999 0.25123 Eigenvalues --- 0.36460 0.37230 0.37230 0.37230 0.37246 Eigenvalues --- 0.37442 0.53929 0.57748 0.74951 RFO step: Lambda=-5.32100118D-04 EMin= 2.68137380D-02 Quartic linear search produced a step of 0.23226. Iteration 1 RMS(Cart)= 0.01996608 RMS(Int)= 0.00024959 Iteration 2 RMS(Cart)= 0.00026139 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06689 0.00116 0.00348 0.00293 0.00641 2.07330 R2 2.76357 0.00127 0.00339 0.00612 0.00952 2.77309 R3 2.52731 0.00091 -0.00986 0.00678 -0.00309 2.52422 R4 2.06640 0.00125 0.00349 0.00322 0.00671 2.07310 R5 2.52752 0.00082 -0.00996 0.00662 -0.00334 2.52418 R6 2.03667 0.00128 0.00036 0.00442 0.00478 2.04145 R7 2.03598 0.00151 0.00111 0.00473 0.00584 2.04182 R8 2.03671 0.00128 0.00038 0.00439 0.00477 2.04148 R9 2.03596 0.00151 0.00112 0.00475 0.00586 2.04182 A1 2.01329 -0.00181 -0.00440 -0.01452 -0.01892 1.99437 A2 2.07196 0.00362 0.00916 0.02046 0.02963 2.10158 A3 2.19794 -0.00180 -0.00477 -0.00595 -0.01071 2.18723 A4 2.01421 -0.00193 -0.00480 -0.01510 -0.01990 1.99431 A5 2.19704 -0.00169 -0.00441 -0.00542 -0.00983 2.18721 A6 2.07193 0.00362 0.00921 0.02052 0.02973 2.10166 A7 2.14464 0.00135 0.00185 0.00987 0.01172 2.15636 A8 2.12246 0.00224 0.00475 0.01495 0.01970 2.14216 A9 2.01609 -0.00359 -0.00660 -0.02482 -0.03142 1.98467 A10 2.14458 0.00136 0.00191 0.00990 0.01181 2.15639 A11 2.12241 0.00224 0.00474 0.01499 0.01972 2.14213 A12 2.01619 -0.00360 -0.00664 -0.02489 -0.03153 1.98467 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003619 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.053772 0.001800 NO RMS Displacement 0.020008 0.001200 NO Predicted change in Energy=-3.755573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.580500 -0.256019 0.000000 2 1 0 -4.672146 -0.146335 0.000000 3 6 0 -2.846625 1.014748 0.000000 4 1 0 -3.487226 1.905323 0.000000 5 6 0 -1.516624 1.138396 0.000000 6 1 0 -0.838802 0.297220 0.000000 7 1 0 -1.018966 2.097447 0.000000 8 6 0 -3.022874 -1.469819 0.000000 9 1 0 -1.955511 -1.636535 0.000000 10 1 0 -3.604856 -2.380175 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097142 0.000000 3 C 1.467455 2.163479 0.000000 4 H 2.163355 2.369249 1.097039 0.000000 5 C 2.490779 3.407030 1.335736 2.114580 0.000000 6 H 2.796959 3.858920 2.132181 3.098410 1.080287 7 H 3.478543 4.287224 2.124282 2.475726 1.080483 8 C 1.335761 2.114642 2.490811 3.406936 3.011906 9 H 2.132232 3.098516 2.797031 3.858874 2.809424 10 H 2.124295 2.475711 3.478565 4.287112 4.091584 6 7 8 9 10 6 H 0.000000 7 H 1.809221 0.000000 8 C 2.809376 4.091582 0.000000 9 H 2.233034 3.849641 1.080305 0.000000 10 H 3.849610 5.170680 1.080486 1.809238 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.934367 0.000000 2 1 0 -0.506179 1.907766 0.000000 3 6 0 -0.908612 -0.217955 0.000000 4 1 0 -1.973108 0.047266 0.000000 5 6 0 -0.530898 -1.499175 0.000000 6 1 0 0.501496 -1.817265 0.000000 7 1 0 -1.237444 -2.316632 0.000000 8 6 0 1.334007 0.865927 0.000000 9 1 0 1.884168 -0.063794 0.000000 10 1 0 1.964089 1.743678 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7096955 5.8653190 4.5707960 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7005628816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Execerise 1a\Jmol ver\butadiene_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001366 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.17D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469336219636E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001238640 -0.000326910 0.000000000 2 1 0.001239821 -0.000248267 0.000000000 3 6 -0.000356468 0.001191110 0.000000000 4 1 0.000808978 -0.000902772 0.000000000 5 6 -0.001320029 0.000233234 0.000000000 6 1 0.000576427 0.000266574 0.000000000 7 1 0.000521747 -0.000380873 0.000000000 8 6 -0.000870955 0.001055314 0.000000000 9 1 0.000046287 -0.000628132 0.000000000 10 1 0.000592830 -0.000259278 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320029 RMS 0.000620759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001258429 RMS 0.000416325 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.87D-04 DEPred=-3.76D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 8.4853D-01 2.3379D-01 Trust test= 1.03D+00 RLast= 7.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09855 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16493 0.22000 0.25645 Eigenvalues --- 0.36902 0.37230 0.37230 0.37230 0.37246 Eigenvalues --- 0.38637 0.53930 0.57169 0.76411 RFO step: Lambda=-2.32947792D-05 EMin= 2.68137380D-02 Quartic linear search produced a step of 0.08262. Iteration 1 RMS(Cart)= 0.00217984 RMS(Int)= 0.00000548 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.25D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07330 -0.00126 0.00053 -0.00370 -0.00317 2.07013 R2 2.77309 0.00047 0.00079 0.00078 0.00157 2.77466 R3 2.52422 -0.00025 -0.00025 -0.00103 -0.00128 2.52294 R4 2.07310 -0.00121 0.00055 -0.00356 -0.00300 2.07010 R5 2.52418 -0.00021 -0.00028 -0.00095 -0.00122 2.52295 R6 2.04145 0.00015 0.00039 0.00028 0.00067 2.04212 R7 2.04182 -0.00010 0.00048 -0.00045 0.00003 2.04185 R8 2.04148 0.00014 0.00039 0.00024 0.00064 2.04212 R9 2.04182 -0.00010 0.00048 -0.00046 0.00003 2.04185 A1 1.99437 0.00007 -0.00156 0.00114 -0.00043 1.99394 A2 2.10158 -0.00019 0.00245 -0.00171 0.00074 2.10232 A3 2.18723 0.00012 -0.00088 0.00057 -0.00031 2.18692 A4 1.99431 0.00008 -0.00164 0.00121 -0.00044 1.99387 A5 2.18721 0.00011 -0.00081 0.00054 -0.00027 2.18695 A6 2.10166 -0.00019 0.00246 -0.00175 0.00071 2.10237 A7 2.15636 0.00040 0.00097 0.00231 0.00328 2.15964 A8 2.14216 0.00045 0.00163 0.00253 0.00416 2.14631 A9 1.98467 -0.00085 -0.00260 -0.00484 -0.00743 1.97723 A10 2.15639 0.00040 0.00098 0.00228 0.00326 2.15964 A11 2.14213 0.00045 0.00163 0.00254 0.00417 2.14631 A12 1.98467 -0.00085 -0.00260 -0.00483 -0.00743 1.97723 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001258 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.005242 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-1.385572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.581873 -0.255729 0.000000 2 1 0 -4.671802 -0.145732 0.000000 3 6 0 -2.847567 1.015749 0.000000 4 1 0 -3.487618 1.904762 0.000000 5 6 0 -1.518175 1.138964 0.000000 6 1 0 -0.837612 0.299547 0.000000 7 1 0 -1.016259 2.095813 0.000000 8 6 0 -3.024169 -1.468745 0.000000 9 1 0 -1.956971 -1.638673 0.000000 10 1 0 -3.602082 -2.381705 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095465 0.000000 3 C 1.468285 2.162608 0.000000 4 H 2.162546 2.367872 1.095450 0.000000 5 C 2.490787 3.405261 1.335089 2.113090 0.000000 6 H 2.799875 3.859959 2.133744 3.098265 1.080642 7 H 3.480248 4.288067 2.126082 2.478733 1.080500 8 C 1.335082 2.113068 2.490763 3.405192 3.011339 9 H 2.133739 3.098254 2.799842 3.859898 2.812083 10 H 2.126073 2.478684 3.480228 4.287995 4.091183 6 7 8 9 10 6 H 0.000000 7 H 1.805128 0.000000 8 C 2.812097 4.091183 0.000000 9 H 2.238227 3.851146 1.080642 0.000000 10 H 3.851157 5.170556 1.080500 1.805128 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909130 0.218066 0.000000 2 1 0 -1.972001 -0.047165 0.000000 3 6 0 0.000000 -0.934906 0.000000 4 1 0 -0.505882 -1.906551 0.000000 5 6 0 1.333316 -0.866118 0.000000 6 1 0 1.886407 0.062256 0.000000 7 1 0 1.967319 -1.741058 0.000000 8 6 0 -0.531228 1.498548 0.000000 9 1 0 0.500550 1.819829 0.000000 10 1 0 -1.234145 2.319149 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7099649 5.8651881 4.5707296 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7028958950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Execerise 1a\Jmol ver\butadiene_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.785255 0.000000 0.000000 -0.619173 Ang= -76.51 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=2.27D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469162827136E-01 A.U. after 9 cycles NFock= 8 Conv=0.26D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000537164 0.000375468 0.000000000 2 1 0.000407133 -0.000179154 0.000000000 3 6 -0.000590690 0.000274518 0.000000000 4 1 0.000360046 -0.000252248 0.000000000 5 6 0.000014959 0.000160403 0.000000000 6 1 0.000165809 0.000077757 0.000000000 7 1 0.000113532 -0.000138733 0.000000000 8 6 -0.000126682 -0.000104938 0.000000000 9 1 0.000015765 -0.000182881 0.000000000 10 1 0.000177292 -0.000030193 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590690 RMS 0.000218299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423064 RMS 0.000158627 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.73D-05 DEPred=-1.39D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 8.4853D-01 4.1752D-02 Trust test= 1.25D+00 RLast= 1.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09130 0.15163 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.21999 0.25506 Eigenvalues --- 0.34320 0.36998 0.37230 0.37230 0.37230 Eigenvalues --- 0.37253 0.53930 0.57225 0.77795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.68527188D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33036 -0.33036 Iteration 1 RMS(Cart)= 0.00091976 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07013 -0.00042 -0.00105 -0.00053 -0.00158 2.06855 R2 2.77466 0.00014 0.00052 -0.00024 0.00028 2.77493 R3 2.52294 0.00032 -0.00042 0.00079 0.00036 2.52330 R4 2.07010 -0.00042 -0.00099 -0.00055 -0.00154 2.06856 R5 2.52295 0.00030 -0.00040 0.00073 0.00033 2.52328 R6 2.04212 0.00004 0.00022 -0.00003 0.00019 2.04231 R7 2.04185 -0.00007 0.00001 -0.00022 -0.00021 2.04163 R8 2.04212 0.00004 0.00021 -0.00002 0.00019 2.04231 R9 2.04185 -0.00007 0.00001 -0.00022 -0.00021 2.04164 A1 1.99394 0.00012 -0.00014 0.00105 0.00091 1.99486 A2 2.10232 -0.00016 0.00024 -0.00109 -0.00085 2.10147 A3 2.18692 0.00004 -0.00010 0.00004 -0.00006 2.18686 A4 1.99387 0.00013 -0.00014 0.00113 0.00098 1.99485 A5 2.18695 0.00004 -0.00009 0.00000 -0.00008 2.18686 A6 2.10237 -0.00017 0.00023 -0.00113 -0.00090 2.10147 A7 2.15964 0.00013 0.00108 0.00019 0.00127 2.16091 A8 2.14631 0.00010 0.00137 -0.00014 0.00124 2.14755 A9 1.97723 -0.00023 -0.00246 -0.00005 -0.00251 1.97473 A10 2.15964 0.00013 0.00108 0.00019 0.00127 2.16091 A11 2.14631 0.00010 0.00138 -0.00013 0.00125 2.14755 A12 1.97723 -0.00023 -0.00246 -0.00006 -0.00251 1.97472 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.002116 0.001800 NO RMS Displacement 0.000920 0.001200 YES Predicted change in Energy=-1.944340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.582558 -0.255418 0.000000 2 1 0 -4.671756 -0.146508 0.000000 3 6 0 -2.848188 1.016192 0.000000 4 1 0 -3.486900 1.905166 0.000000 5 6 0 -1.518616 1.139323 0.000000 6 1 0 -0.836988 0.300641 0.000000 7 1 0 -1.015497 2.095412 0.000000 8 6 0 -3.024689 -1.468570 0.000000 9 1 0 -1.957596 -1.639792 0.000000 10 1 0 -3.601341 -2.382195 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094630 0.000000 3 C 1.468432 2.162700 0.000000 4 H 2.162701 2.369231 1.094635 0.000000 5 C 2.491016 3.405240 1.335262 2.112027 0.000000 6 H 2.801314 3.860750 2.134700 3.097827 1.080743 7 H 3.480834 4.288874 2.126846 2.478714 1.080387 8 C 1.335273 2.112032 2.491023 3.405250 3.011538 9 H 2.134712 3.097832 2.801323 3.860764 2.813572 10 H 2.126860 2.478726 3.480844 4.288888 4.091312 6 7 8 9 10 6 H 0.000000 7 H 1.803627 0.000000 8 C 2.813564 4.091310 0.000000 9 H 2.240768 3.852182 1.080743 0.000000 10 H 3.852175 5.170643 1.080388 1.803624 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.935167 0.000000 2 1 0 -0.504336 1.906691 0.000000 3 6 0 -0.909469 -0.217724 0.000000 4 1 0 -1.971718 0.046572 0.000000 5 6 0 -0.531719 -1.498439 0.000000 6 1 0 0.499696 -1.821219 0.000000 7 1 0 -1.233674 -2.319715 0.000000 8 6 0 1.333479 0.865963 0.000000 9 1 0 1.887520 -0.061961 0.000000 10 1 0 1.968768 1.739832 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7051891 5.8638828 4.5697043 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7004298986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Execerise 1a\Jmol ver\butadiene_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.785186 0.000000 0.000000 0.619260 Ang= 76.52 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=5.67D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142296224E-01 A.U. after 8 cycles NFock= 7 Conv=0.78D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008847 0.000073732 0.000000000 2 1 0.000012198 -0.000039166 0.000000000 3 6 -0.000076123 -0.000044363 0.000000000 4 1 0.000041038 0.000007344 0.000000000 5 6 0.000020803 0.000004976 0.000000000 6 1 0.000000395 0.000008354 0.000000000 7 1 -0.000007453 -0.000013342 0.000000000 8 6 0.000000217 -0.000008840 0.000000000 9 1 -0.000007558 -0.000003483 0.000000000 10 1 0.000007635 0.000014789 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076123 RMS 0.000024416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049026 RMS 0.000017959 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.05D-06 DEPred=-1.94D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-03 DXNew= 8.4853D-01 1.5754D-02 Trust test= 1.06D+00 RLast= 5.25D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09047 0.13257 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.21999 0.25722 Eigenvalues --- 0.34111 0.36967 0.37230 0.37230 0.37230 Eigenvalues --- 0.37268 0.53943 0.56752 0.78168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.54953309D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14638 -0.19281 0.04643 Iteration 1 RMS(Cart)= 0.00018268 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.53D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06855 -0.00002 -0.00008 0.00000 -0.00008 2.06847 R2 2.77493 -0.00004 -0.00003 -0.00008 -0.00011 2.77482 R3 2.52330 0.00000 0.00011 -0.00009 0.00003 2.52333 R4 2.06856 -0.00002 -0.00009 0.00000 -0.00009 2.06847 R5 2.52328 0.00001 0.00010 -0.00004 0.00006 2.52334 R6 2.04231 -0.00001 0.00000 -0.00002 -0.00002 2.04229 R7 2.04163 -0.00002 -0.00003 -0.00002 -0.00006 2.04158 R8 2.04231 -0.00001 0.00000 -0.00002 -0.00002 2.04228 R9 2.04164 -0.00002 -0.00003 -0.00003 -0.00006 2.04158 A1 1.99486 0.00005 0.00015 0.00021 0.00036 1.99522 A2 2.10147 -0.00003 -0.00016 -0.00013 -0.00029 2.10118 A3 2.18686 -0.00002 0.00001 -0.00008 -0.00007 2.18679 A4 1.99485 0.00005 0.00016 0.00020 0.00036 1.99521 A5 2.18686 -0.00002 0.00000 -0.00007 -0.00007 2.18679 A6 2.10147 -0.00003 -0.00016 -0.00012 -0.00029 2.10119 A7 2.16091 0.00001 0.00003 0.00003 0.00006 2.16097 A8 2.14755 0.00000 -0.00001 -0.00003 -0.00004 2.14751 A9 1.97473 0.00000 -0.00002 0.00000 -0.00002 1.97471 A10 2.16091 0.00001 0.00003 0.00002 0.00006 2.16097 A11 2.14755 -0.00001 -0.00001 -0.00004 -0.00005 2.14751 A12 1.97472 0.00000 -0.00002 0.00001 -0.00001 1.97471 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000629 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-3.228946D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4684 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3353 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0946 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3353 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0807 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0804 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2969 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4055 -DE/DX = 0.0 ! ! A3 A(3,1,8) 125.2977 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.2965 -DE/DX = 0.0 ! ! A5 A(1,3,5) 125.298 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.4055 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.811 -DE/DX = 0.0 ! ! A8 A(3,5,7) 123.0455 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.1435 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.8112 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.0458 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.143 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 180.0 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.582558 -0.255418 0.000000 2 1 0 -4.671756 -0.146508 0.000000 3 6 0 -2.848188 1.016192 0.000000 4 1 0 -3.486900 1.905166 0.000000 5 6 0 -1.518616 1.139323 0.000000 6 1 0 -0.836988 0.300641 0.000000 7 1 0 -1.015497 2.095412 0.000000 8 6 0 -3.024689 -1.468570 0.000000 9 1 0 -1.957596 -1.639792 0.000000 10 1 0 -3.601341 -2.382195 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094630 0.000000 3 C 1.468432 2.162700 0.000000 4 H 2.162701 2.369231 1.094635 0.000000 5 C 2.491016 3.405240 1.335262 2.112027 0.000000 6 H 2.801314 3.860750 2.134700 3.097827 1.080743 7 H 3.480834 4.288874 2.126846 2.478714 1.080387 8 C 1.335273 2.112032 2.491023 3.405250 3.011538 9 H 2.134712 3.097832 2.801323 3.860764 2.813572 10 H 2.126860 2.478726 3.480844 4.288888 4.091312 6 7 8 9 10 6 H 0.000000 7 H 1.803627 0.000000 8 C 2.813564 4.091310 0.000000 9 H 2.240768 3.852182 1.080743 0.000000 10 H 3.852175 5.170643 1.080388 1.803624 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.935167 0.000000 2 1 0 -0.504336 1.906691 0.000000 3 6 0 -0.909469 -0.217724 0.000000 4 1 0 -1.971718 0.046572 0.000000 5 6 0 -0.531719 -1.498439 0.000000 6 1 0 0.499696 -1.821219 0.000000 7 1 0 -1.233674 -2.319715 0.000000 8 6 0 1.333479 0.865963 0.000000 9 1 0 1.887520 -0.061961 0.000000 10 1 0 1.968768 1.739832 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7051891 5.8638828 4.5697043 ********************************************************************** 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 -- -1.03444 -0.94037 -0.80967 -0.67668 -0.62059 Alpha occ. eigenvalues -- -0.55081 -0.52090 -0.45603 -0.43936 -0.43741 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16134 0.18990 0.21342 Alpha virt. eigenvalues -- 0.21558 0.21592 0.23005 0.23271 0.23403 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03444 -0.94037 -0.80967 -0.67668 -0.62059 1 1 C 1S 0.50459 0.32708 -0.29115 -0.30672 -0.01063 2 1PX 0.04020 0.22274 0.32918 0.00672 -0.05056 3 1PY -0.10441 0.10827 0.02305 -0.21604 0.43080 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.17940 0.14401 -0.20647 -0.26393 0.26154 6 3 C 1S 0.50461 -0.32705 -0.29115 0.30672 -0.01064 7 1PX 0.11090 0.05344 0.05422 -0.21167 -0.43074 8 1PY -0.01479 0.24183 -0.32550 -0.04376 -0.05112 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.17941 -0.14399 -0.20646 0.26393 0.26154 11 5 C 1S 0.37191 -0.47545 0.36565 -0.23635 0.05426 12 1PX -0.01480 0.07047 0.05375 -0.17500 -0.33395 13 1PY 0.15473 -0.08148 -0.15786 0.31023 -0.19974 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.15107 -0.16815 0.23395 -0.26253 -0.14126 16 7 H 1S 0.12402 -0.21218 0.21788 -0.19468 0.26273 17 8 C 1S 0.37189 0.47546 0.36565 0.23635 0.05426 18 1PX -0.15392 -0.09565 0.16604 0.34245 0.11650 19 1PY -0.02163 0.04956 -0.01552 -0.09796 0.37127 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15107 0.16816 0.23396 0.26252 -0.14125 22 10 H 1S 0.12401 0.21219 0.21788 0.19468 0.26272 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52090 -0.45603 -0.43936 -0.43741 1 1 C 1S 0.01055 -0.04936 -0.08357 -0.05115 0.00000 2 1PX 0.42942 -0.21763 0.28325 0.14368 0.00000 3 1PY 0.03945 0.18943 -0.21762 0.42406 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.55576 5 2 H 1S -0.11677 0.16715 -0.31690 0.23571 0.00000 6 3 C 1S 0.01055 0.04936 0.08358 -0.05114 0.00000 7 1PX 0.06161 0.23489 -0.27756 -0.37898 0.00000 8 1PY -0.42680 -0.16755 0.22482 -0.23845 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 10 4 H 1S -0.11677 -0.16715 0.31688 0.23574 0.00000 11 5 C 1S -0.01542 0.04072 -0.03629 0.00192 0.00000 12 1PX -0.27716 0.33452 0.37670 0.29786 0.00000 13 1PY 0.36969 0.36786 -0.15619 0.18296 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.43718 15 6 H 1S -0.28173 0.15353 0.28823 0.20859 0.00000 16 7 H 1S -0.08488 -0.33752 -0.11960 -0.27502 0.00000 17 8 C 1S -0.01542 -0.04072 0.03629 0.00192 0.00000 18 1PX -0.42406 0.27988 -0.23959 -0.10861 0.00000 19 1PY 0.18347 0.41097 0.33001 -0.33225 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 21 9 H 1S -0.28172 -0.15353 -0.28825 0.20857 0.00000 22 10 H 1S -0.08488 0.33752 0.11962 -0.27501 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35169 0.01104 0.07396 0.16134 0.18990 1 1 C 1S 0.00000 0.00000 0.00000 -0.27635 -0.02241 2 1PX 0.00000 0.00000 0.00000 0.34214 0.32569 3 1PY 0.00000 0.00000 0.00000 0.47441 -0.23720 4 1PZ 0.42475 -0.43718 -0.56532 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.05700 0.39922 6 3 C 1S 0.00000 0.00000 0.00000 0.27635 -0.02244 7 1PX 0.00000 0.00000 0.00000 0.38172 0.30651 8 1PY 0.00000 0.00000 0.00000 0.44318 -0.26152 9 1PZ -0.42473 -0.43717 0.56533 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.05701 0.39925 11 5 C 1S 0.00000 0.00000 0.00000 -0.01007 -0.09258 12 1PX 0.00000 0.00000 0.00000 0.09262 0.23863 13 1PY 0.00000 0.00000 0.00000 0.10681 -0.21722 14 1PZ -0.56532 0.55576 -0.42475 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 -0.09296 -0.24207 16 7 H 1S 0.00000 0.00000 0.00000 0.22255 0.08043 17 8 C 1S 0.00000 0.00000 0.00000 0.01007 -0.09260 18 1PX 0.00000 0.00000 0.00000 0.08231 0.26682 19 1PY 0.00000 0.00000 0.00000 0.11494 -0.18150 20 1PZ 0.56534 0.55578 0.42473 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.09296 -0.24206 22 10 H 1S 0.00000 0.00000 0.00000 -0.22255 0.08044 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21558 0.21592 0.23005 0.23271 1 1 C 1S -0.34767 0.30074 -0.25694 -0.01796 -0.04043 2 1PX 0.17106 0.34467 -0.22679 -0.13488 0.04350 3 1PY -0.14213 -0.07378 -0.02473 0.05703 0.27002 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.45301 -0.02003 0.10138 -0.07532 -0.15808 6 3 C 1S 0.34764 -0.29973 -0.25814 -0.01800 0.04047 7 1PX -0.17804 -0.15190 -0.02930 -0.08688 0.25244 8 1PY 0.13329 0.31714 0.22750 0.11791 0.10516 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S -0.45298 0.01962 0.10153 -0.07531 0.15803 11 5 C 1S -0.13006 0.16663 0.11886 0.42491 0.19108 12 1PX -0.17127 -0.23480 0.20900 0.10523 -0.29215 13 1PY -0.07619 0.39571 0.40762 -0.14929 -0.24819 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.26119 0.21374 -0.18194 -0.39227 0.05595 16 7 H 1S -0.06456 -0.00075 0.33817 -0.32364 -0.46042 17 8 C 1S 0.13008 -0.16713 0.11822 0.42491 -0.19107 18 1PX -0.03425 0.44082 -0.34607 0.16974 -0.17332 19 1PY -0.18436 -0.13509 -0.29866 -0.06757 -0.34194 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.26124 -0.21301 -0.18274 -0.39229 -0.05600 22 10 H 1S 0.06461 -0.00050 0.33816 -0.32368 0.46042 21 22 V V Eigenvalues -- 0.23403 0.24474 1 1 C 1S -0.30102 0.02295 2 1PX -0.08018 -0.23671 3 1PY -0.24789 0.18642 4 1PZ 0.00000 0.00000 5 2 H 1S 0.33499 -0.21778 6 3 C 1S -0.30103 -0.02291 7 1PX 0.22245 0.23639 8 1PY 0.13571 -0.18683 9 1PZ 0.00000 0.00000 10 4 H 1S 0.33502 0.21775 11 5 C 1S 0.14708 -0.36571 12 1PX -0.32861 -0.17989 13 1PY 0.07799 0.03730 14 1PZ 0.00000 0.00000 15 6 H 1S 0.18412 0.41305 16 7 H 1S -0.24437 0.15220 17 8 C 1S 0.14708 0.36568 18 1PX -0.15234 0.07818 19 1PY 0.30135 -0.16628 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18406 -0.41305 22 10 H 1S -0.24433 -0.15219 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10540 2 1PX -0.03995 0.98965 3 1PY 0.05051 -0.04145 1.04010 4 1PZ 0.00000 0.00000 0.00000 0.97857 5 2 H 1S 0.56170 -0.37218 0.71554 0.00000 0.86235 6 3 C 1S 0.26352 -0.27138 -0.39153 0.00000 -0.02342 7 1PX 0.31759 -0.20634 -0.39552 0.00000 -0.01940 8 1PY 0.35508 -0.33796 -0.38193 0.00000 -0.01613 9 1PZ 0.00000 0.00000 0.00000 0.25695 0.00000 10 4 H 1S -0.02342 0.01117 0.02262 0.00000 -0.01266 11 5 C 1S -0.00325 -0.00081 0.01674 0.00000 0.03978 12 1PX -0.01800 0.01237 0.00225 0.00000 -0.01129 13 1PY -0.01241 0.01807 0.02832 0.00000 0.05089 14 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 15 6 H 1S -0.02034 0.01647 0.02196 0.00000 0.00663 16 7 H 1S 0.05298 -0.04307 -0.06708 0.00000 -0.01325 17 8 C 1S 0.32471 0.50571 -0.04403 0.00000 -0.00910 18 1PX -0.51255 -0.60581 0.05625 0.00000 0.02208 19 1PY 0.01395 0.04143 0.12150 0.00000 -0.01241 20 1PZ 0.00000 0.00000 0.00000 0.96617 0.00000 21 9 H 1S 0.00424 -0.01960 0.00248 0.00000 0.08905 22 10 H 1S -0.01490 -0.00709 0.00821 0.00000 -0.02250 6 7 8 9 10 6 3 C 1S 1.10540 7 1PX -0.05842 1.05614 8 1PY 0.02709 -0.02554 0.97362 9 1PZ 0.00000 0.00000 0.00000 0.97857 10 4 H 1S 0.56170 -0.78253 0.19536 0.00000 0.86235 11 5 C 1S 0.32471 0.16055 -0.48156 0.00000 -0.00909 12 1PX -0.13290 0.05996 0.20080 0.00000 0.01722 13 1PY 0.49522 0.21563 -0.54427 0.00000 -0.01859 14 1PZ 0.00000 0.00000 0.00000 0.96617 0.00000 15 6 H 1S 0.00424 -0.00697 0.01848 0.00000 0.08905 16 7 H 1S -0.01490 -0.00964 0.00498 0.00000 -0.02250 17 8 C 1S -0.00325 -0.01647 -0.00311 0.00000 0.03978 18 1PX 0.00788 0.02285 0.02058 0.00000 -0.05212 19 1PY 0.02039 0.00476 0.01784 0.00000 -0.00087 20 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 21 9 H 1S -0.02034 -0.01752 -0.02113 0.00000 0.00663 22 10 H 1S 0.05298 0.05521 0.05750 0.00000 -0.01325 11 12 13 14 15 11 5 C 1S 1.12017 12 1PX 0.01737 1.13913 13 1PY -0.06061 0.02431 1.04301 14 1PZ 0.00000 0.00000 0.00000 1.02143 15 6 H 1S 0.55319 0.78351 -0.21522 0.00000 0.84847 16 7 H 1S 0.55664 -0.55019 -0.59594 0.00000 -0.00072 17 8 C 1S -0.01939 -0.01386 -0.00486 0.00000 0.00204 18 1PX 0.00150 -0.01164 0.00895 0.00000 -0.00791 19 1PY 0.01461 0.01623 -0.00561 0.00000 -0.00947 20 1PZ 0.00000 0.00000 0.00000 -0.25695 0.00000 21 9 H 1S 0.00204 0.00737 0.00990 0.00000 0.03307 22 10 H 1S 0.00666 0.00520 -0.00159 0.00000 -0.00269 16 17 18 19 20 16 7 H 1S 0.85173 17 8 C 1S 0.00666 1.12017 18 1PX 0.00275 0.06298 1.03720 19 1PY -0.00469 -0.00278 -0.00009 1.14492 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02143 21 9 H 1S -0.00269 0.55319 0.39172 -0.71187 0.00000 22 10 H 1S 0.00713 0.55664 0.45147 0.67381 0.00000 21 22 21 9 H 1S 0.84847 22 10 H 1S -0.00072 0.85173 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10540 2 1PX 0.00000 0.98965 3 1PY 0.00000 0.00000 1.04010 4 1PZ 0.00000 0.00000 0.00000 0.97857 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86235 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 3 C 1S 1.10540 7 1PX 0.00000 1.05614 8 1PY 0.00000 0.00000 0.97362 9 1PZ 0.00000 0.00000 0.00000 0.97857 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86235 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 1.12017 12 1PX 0.00000 1.13913 13 1PY 0.00000 0.00000 1.04301 14 1PZ 0.00000 0.00000 0.00000 1.02143 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.84847 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 0.85173 17 8 C 1S 0.00000 1.12017 18 1PX 0.00000 0.00000 1.03720 19 1PY 0.00000 0.00000 0.00000 1.14492 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02143 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 0.84847 22 10 H 1S 0.00000 0.85173 Gross orbital populations: 1 1 1 C 1S 1.10540 2 1PX 0.98965 3 1PY 1.04010 4 1PZ 0.97857 5 2 H 1S 0.86235 6 3 C 1S 1.10540 7 1PX 1.05614 8 1PY 0.97362 9 1PZ 0.97857 10 4 H 1S 0.86235 11 5 C 1S 1.12017 12 1PX 1.13913 13 1PY 1.04301 14 1PZ 1.02143 15 6 H 1S 0.84847 16 7 H 1S 0.85173 17 8 C 1S 1.12017 18 1PX 1.03720 19 1PY 1.14492 20 1PZ 1.02143 21 9 H 1S 0.84847 22 10 H 1S 0.85173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113724 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862346 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113725 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862345 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323733 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848471 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 C 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 0.851725 0.000000 0.000000 0.000000 8 C 0.000000 4.323732 0.000000 0.000000 9 H 0.000000 0.000000 0.848472 0.000000 10 H 0.000000 0.000000 0.000000 0.851726 Mulliken charges: 1 1 C -0.113724 2 H 0.137654 3 C -0.113725 4 H 0.137655 5 C -0.323733 6 H 0.151529 7 H 0.148275 8 C -0.323732 9 H 0.151528 10 H 0.148274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023930 3 C 0.023930 5 C -0.023930 8 C -0.023930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0570 Y= 0.0450 Z= 0.0000 Tot= 0.0726 N-N= 7.070042989858D+01 E-N=-1.145160798610D+02 KE=-1.311503604224D+01 Symmetry A' KE=-1.164033792739D+01 Symmetry A" KE=-1.474698114853D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034440 -1.014441 2 O -0.940366 -0.918025 3 O -0.809673 -0.795597 4 O -0.676684 -0.666223 5 O -0.620587 -0.584001 6 O -0.550811 -0.482139 7 O -0.520904 -0.489653 8 O -0.456034 -0.443505 9 O -0.439359 -0.426586 10 O -0.437407 -0.402446 11 O -0.351692 -0.334903 12 V 0.011044 -0.246698 13 V 0.073960 -0.204910 14 V 0.161337 -0.165085 15 V 0.189901 -0.192086 16 V 0.213420 -0.227116 17 V 0.215576 -0.130160 18 V 0.215922 -0.165428 19 V 0.230047 -0.221625 20 V 0.232706 -0.178901 21 V 0.234026 -0.179229 22 V 0.244736 -0.191786 Total kinetic energy from orbitals=-1.311503604224D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C4H6|TYL214|20-Mar-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-3.5825582922,-0.2554180126,0.|H,-4. 6717564727,-0.1465082433,0.|C,-2.8481884329,1.0161923571,0.|H,-3.48689 95627,1.9051660399,0.|C,-1.5186156552,1.1393228996,0.|H,-0.8369876695, 0.3006406028,0.|H,-1.0154968703,2.0954122091,0.|C,-3.0246890115,-1.468 5695155,0.|H,-1.9575959328,-1.6397922695,0.|H,-3.6013405003,-2.3821948 176,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0469142|RMSD=7.771e-0 09|RMSF=2.442e-005|Dipole=-0.0247471,0.0142916,0.|PG=CS [SG(C4H6)]||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 21:36:44 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Execerise 1a\Jmol ver\butadiene_J.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.5825582922,-0.2554180126,0. H,0,-4.6717564727,-0.1465082433,0. C,0,-2.8481884329,1.0161923571,0. H,0,-3.4868995627,1.9051660399,0. C,0,-1.5186156552,1.1393228996,0. H,0,-0.8369876695,0.3006406028,0. H,0,-1.0154968703,2.0954122091,0. C,0,-3.0246890115,-1.4685695155,0. H,0,-1.9575959328,-1.6397922695,0. H,0,-3.6013405003,-2.3821948176,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4684 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3353 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0807 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0804 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2969 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.4055 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 125.2977 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.2965 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 125.298 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.4055 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 123.811 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 123.0455 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.1435 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 123.8112 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 123.0458 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.143 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.582558 -0.255418 0.000000 2 1 0 -4.671756 -0.146508 0.000000 3 6 0 -2.848188 1.016192 0.000000 4 1 0 -3.486900 1.905166 0.000000 5 6 0 -1.518616 1.139323 0.000000 6 1 0 -0.836988 0.300641 0.000000 7 1 0 -1.015497 2.095412 0.000000 8 6 0 -3.024689 -1.468570 0.000000 9 1 0 -1.957596 -1.639792 0.000000 10 1 0 -3.601341 -2.382195 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094630 0.000000 3 C 1.468432 2.162700 0.000000 4 H 2.162701 2.369231 1.094635 0.000000 5 C 2.491016 3.405240 1.335262 2.112027 0.000000 6 H 2.801314 3.860750 2.134700 3.097827 1.080743 7 H 3.480834 4.288874 2.126846 2.478714 1.080387 8 C 1.335273 2.112032 2.491023 3.405250 3.011538 9 H 2.134712 3.097832 2.801323 3.860764 2.813572 10 H 2.126860 2.478726 3.480844 4.288888 4.091312 6 7 8 9 10 6 H 0.000000 7 H 1.803627 0.000000 8 C 2.813564 4.091310 0.000000 9 H 2.240768 3.852182 1.080743 0.000000 10 H 3.852175 5.170643 1.080388 1.803624 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.935167 0.000000 2 1 0 -0.504336 1.906691 0.000000 3 6 0 -0.909469 -0.217724 0.000000 4 1 0 -1.971718 0.046572 0.000000 5 6 0 -0.531719 -1.498439 0.000000 6 1 0 0.499696 -1.821219 0.000000 7 1 0 -1.233674 -2.319715 0.000000 8 6 0 1.333479 0.865963 0.000000 9 1 0 1.887520 -0.061961 0.000000 10 1 0 1.968768 1.739832 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7051891 5.8638828 4.5697043 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.767209060819 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.953056964950 3.603123650110 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -1.718647584823 -0.411439406225 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -3.726007803179 0.088008416420 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -1.004803162752 -2.831639108882 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.944289420175 -3.441605223872 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.331305577438 -4.383626296660 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.519909641845 1.636433374349 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.566895501768 -0.117089295535 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.720432057999 3.287805229170 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7004298986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Execerise 1a\Jmol ver\butadiene_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142296225E-01 A.U. after 2 cycles NFock= 1 Conv=0.78D-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=871930. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.70D-01 Max=2.75D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.67D-02 Max=3.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.61D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.12D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.16D-04 Max=8.50D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.67D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.20D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.95D-07 Max=9.27D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=3.57D-08 Max=1.08D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=1.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.79 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 -- -1.03444 -0.94037 -0.80967 -0.67668 -0.62059 Alpha occ. eigenvalues -- -0.55081 -0.52090 -0.45603 -0.43936 -0.43741 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01104 0.07396 0.16134 0.18990 0.21342 Alpha virt. eigenvalues -- 0.21558 0.21592 0.23005 0.23271 0.23403 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03444 -0.94037 -0.80967 -0.67668 -0.62059 1 1 C 1S 0.50459 0.32708 -0.29115 -0.30672 -0.01063 2 1PX 0.04020 0.22274 0.32918 0.00672 -0.05056 3 1PY -0.10441 0.10827 0.02305 -0.21604 0.43080 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.17940 0.14401 -0.20647 -0.26393 0.26154 6 3 C 1S 0.50461 -0.32705 -0.29115 0.30672 -0.01064 7 1PX 0.11090 0.05344 0.05422 -0.21167 -0.43074 8 1PY -0.01479 0.24183 -0.32550 -0.04376 -0.05112 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.17941 -0.14399 -0.20646 0.26393 0.26154 11 5 C 1S 0.37191 -0.47545 0.36565 -0.23635 0.05426 12 1PX -0.01480 0.07047 0.05375 -0.17500 -0.33395 13 1PY 0.15473 -0.08148 -0.15786 0.31023 -0.19974 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.15107 -0.16815 0.23395 -0.26253 -0.14126 16 7 H 1S 0.12402 -0.21218 0.21788 -0.19468 0.26273 17 8 C 1S 0.37189 0.47546 0.36565 0.23635 0.05426 18 1PX -0.15392 -0.09565 0.16604 0.34245 0.11650 19 1PY -0.02163 0.04956 -0.01552 -0.09796 0.37127 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15107 0.16816 0.23396 0.26252 -0.14125 22 10 H 1S 0.12401 0.21219 0.21788 0.19468 0.26272 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52090 -0.45603 -0.43936 -0.43741 1 1 C 1S 0.01055 -0.04936 -0.08357 -0.05115 0.00000 2 1PX 0.42942 -0.21763 0.28325 0.14368 0.00000 3 1PY 0.03945 0.18943 -0.21762 0.42406 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.55576 5 2 H 1S -0.11677 0.16715 -0.31690 0.23571 0.00000 6 3 C 1S 0.01055 0.04936 0.08358 -0.05114 0.00000 7 1PX 0.06161 0.23489 -0.27756 -0.37898 0.00000 8 1PY -0.42680 -0.16755 0.22482 -0.23845 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 10 4 H 1S -0.11677 -0.16715 0.31688 0.23574 0.00000 11 5 C 1S -0.01542 0.04072 -0.03629 0.00192 0.00000 12 1PX -0.27716 0.33452 0.37670 0.29786 0.00000 13 1PY 0.36969 0.36786 -0.15619 0.18296 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.43718 15 6 H 1S -0.28173 0.15353 0.28823 0.20859 0.00000 16 7 H 1S -0.08488 -0.33752 -0.11960 -0.27502 0.00000 17 8 C 1S -0.01542 -0.04072 0.03629 0.00192 0.00000 18 1PX -0.42406 0.27988 -0.23959 -0.10861 0.00000 19 1PY 0.18347 0.41097 0.33001 -0.33225 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 21 9 H 1S -0.28172 -0.15353 -0.28825 0.20857 0.00000 22 10 H 1S -0.08488 0.33752 0.11962 -0.27501 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35169 0.01104 0.07396 0.16134 0.18990 1 1 C 1S 0.00000 0.00000 0.00000 -0.27635 -0.02241 2 1PX 0.00000 0.00000 0.00000 0.34214 0.32569 3 1PY 0.00000 0.00000 0.00000 0.47441 -0.23720 4 1PZ 0.42475 -0.43718 -0.56532 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.05700 0.39922 6 3 C 1S 0.00000 0.00000 0.00000 0.27635 -0.02244 7 1PX 0.00000 0.00000 0.00000 0.38172 0.30651 8 1PY 0.00000 0.00000 0.00000 0.44318 -0.26152 9 1PZ -0.42473 -0.43717 0.56533 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.05701 0.39925 11 5 C 1S 0.00000 0.00000 0.00000 -0.01007 -0.09258 12 1PX 0.00000 0.00000 0.00000 0.09262 0.23863 13 1PY 0.00000 0.00000 0.00000 0.10681 -0.21722 14 1PZ -0.56532 0.55576 -0.42475 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 -0.09296 -0.24207 16 7 H 1S 0.00000 0.00000 0.00000 0.22255 0.08043 17 8 C 1S 0.00000 0.00000 0.00000 0.01007 -0.09260 18 1PX 0.00000 0.00000 0.00000 0.08231 0.26682 19 1PY 0.00000 0.00000 0.00000 0.11494 -0.18150 20 1PZ 0.56534 0.55578 0.42473 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.09296 -0.24206 22 10 H 1S 0.00000 0.00000 0.00000 -0.22255 0.08044 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21558 0.21592 0.23005 0.23271 1 1 C 1S -0.34767 0.30074 -0.25694 -0.01796 -0.04043 2 1PX 0.17106 0.34467 -0.22679 -0.13488 0.04350 3 1PY -0.14213 -0.07378 -0.02473 0.05703 0.27002 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.45301 -0.02003 0.10138 -0.07532 -0.15808 6 3 C 1S 0.34764 -0.29973 -0.25814 -0.01800 0.04047 7 1PX -0.17804 -0.15190 -0.02930 -0.08688 0.25244 8 1PY 0.13329 0.31714 0.22750 0.11791 0.10516 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S -0.45298 0.01962 0.10153 -0.07531 0.15803 11 5 C 1S -0.13006 0.16663 0.11886 0.42491 0.19108 12 1PX -0.17127 -0.23480 0.20900 0.10523 -0.29215 13 1PY -0.07619 0.39571 0.40762 -0.14929 -0.24819 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.26119 0.21374 -0.18194 -0.39227 0.05595 16 7 H 1S -0.06456 -0.00075 0.33817 -0.32364 -0.46042 17 8 C 1S 0.13008 -0.16713 0.11822 0.42491 -0.19107 18 1PX -0.03425 0.44082 -0.34607 0.16974 -0.17332 19 1PY -0.18436 -0.13509 -0.29866 -0.06757 -0.34194 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.26124 -0.21301 -0.18274 -0.39229 -0.05600 22 10 H 1S 0.06461 -0.00050 0.33816 -0.32368 0.46042 21 22 V V Eigenvalues -- 0.23403 0.24474 1 1 C 1S -0.30102 0.02295 2 1PX -0.08018 -0.23671 3 1PY -0.24789 0.18642 4 1PZ 0.00000 0.00000 5 2 H 1S 0.33499 -0.21778 6 3 C 1S -0.30103 -0.02291 7 1PX 0.22245 0.23639 8 1PY 0.13571 -0.18683 9 1PZ 0.00000 0.00000 10 4 H 1S 0.33502 0.21775 11 5 C 1S 0.14708 -0.36571 12 1PX -0.32861 -0.17989 13 1PY 0.07799 0.03730 14 1PZ 0.00000 0.00000 15 6 H 1S 0.18412 0.41305 16 7 H 1S -0.24437 0.15220 17 8 C 1S 0.14708 0.36568 18 1PX -0.15234 0.07818 19 1PY 0.30135 -0.16628 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18406 -0.41305 22 10 H 1S -0.24433 -0.15219 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10540 2 1PX -0.03995 0.98965 3 1PY 0.05051 -0.04145 1.04010 4 1PZ 0.00000 0.00000 0.00000 0.97857 5 2 H 1S 0.56170 -0.37218 0.71554 0.00000 0.86235 6 3 C 1S 0.26352 -0.27138 -0.39153 0.00000 -0.02342 7 1PX 0.31759 -0.20634 -0.39552 0.00000 -0.01940 8 1PY 0.35508 -0.33796 -0.38193 0.00000 -0.01613 9 1PZ 0.00000 0.00000 0.00000 0.25695 0.00000 10 4 H 1S -0.02342 0.01117 0.02262 0.00000 -0.01266 11 5 C 1S -0.00325 -0.00081 0.01674 0.00000 0.03978 12 1PX -0.01800 0.01237 0.00225 0.00000 -0.01129 13 1PY -0.01241 0.01807 0.02832 0.00000 0.05089 14 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 15 6 H 1S -0.02034 0.01647 0.02196 0.00000 0.00663 16 7 H 1S 0.05298 -0.04307 -0.06708 0.00000 -0.01325 17 8 C 1S 0.32471 0.50571 -0.04403 0.00000 -0.00910 18 1PX -0.51255 -0.60581 0.05625 0.00000 0.02208 19 1PY 0.01395 0.04143 0.12150 0.00000 -0.01241 20 1PZ 0.00000 0.00000 0.00000 0.96617 0.00000 21 9 H 1S 0.00424 -0.01960 0.00248 0.00000 0.08905 22 10 H 1S -0.01490 -0.00709 0.00821 0.00000 -0.02250 6 7 8 9 10 6 3 C 1S 1.10540 7 1PX -0.05842 1.05614 8 1PY 0.02709 -0.02554 0.97362 9 1PZ 0.00000 0.00000 0.00000 0.97857 10 4 H 1S 0.56170 -0.78253 0.19536 0.00000 0.86235 11 5 C 1S 0.32471 0.16055 -0.48156 0.00000 -0.00909 12 1PX -0.13290 0.05996 0.20080 0.00000 0.01722 13 1PY 0.49522 0.21563 -0.54427 0.00000 -0.01859 14 1PZ 0.00000 0.00000 0.00000 0.96617 0.00000 15 6 H 1S 0.00424 -0.00697 0.01848 0.00000 0.08905 16 7 H 1S -0.01490 -0.00964 0.00498 0.00000 -0.02250 17 8 C 1S -0.00325 -0.01647 -0.00311 0.00000 0.03978 18 1PX 0.00788 0.02285 0.02058 0.00000 -0.05212 19 1PY 0.02039 0.00476 0.01784 0.00000 -0.00087 20 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 21 9 H 1S -0.02034 -0.01752 -0.02113 0.00000 0.00663 22 10 H 1S 0.05298 0.05521 0.05750 0.00000 -0.01325 11 12 13 14 15 11 5 C 1S 1.12017 12 1PX 0.01737 1.13913 13 1PY -0.06061 0.02431 1.04301 14 1PZ 0.00000 0.00000 0.00000 1.02143 15 6 H 1S 0.55319 0.78351 -0.21522 0.00000 0.84847 16 7 H 1S 0.55664 -0.55019 -0.59594 0.00000 -0.00072 17 8 C 1S -0.01939 -0.01386 -0.00486 0.00000 0.00204 18 1PX 0.00150 -0.01164 0.00895 0.00000 -0.00791 19 1PY 0.01461 0.01623 -0.00561 0.00000 -0.00947 20 1PZ 0.00000 0.00000 0.00000 -0.25695 0.00000 21 9 H 1S 0.00204 0.00737 0.00990 0.00000 0.03307 22 10 H 1S 0.00666 0.00520 -0.00159 0.00000 -0.00269 16 17 18 19 20 16 7 H 1S 0.85173 17 8 C 1S 0.00666 1.12017 18 1PX 0.00275 0.06298 1.03720 19 1PY -0.00469 -0.00278 -0.00009 1.14492 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02143 21 9 H 1S -0.00269 0.55319 0.39172 -0.71187 0.00000 22 10 H 1S 0.00713 0.55664 0.45147 0.67381 0.00000 21 22 21 9 H 1S 0.84847 22 10 H 1S -0.00072 0.85173 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10540 2 1PX 0.00000 0.98965 3 1PY 0.00000 0.00000 1.04010 4 1PZ 0.00000 0.00000 0.00000 0.97857 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86235 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 3 C 1S 1.10540 7 1PX 0.00000 1.05614 8 1PY 0.00000 0.00000 0.97362 9 1PZ 0.00000 0.00000 0.00000 0.97857 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86235 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 1.12017 12 1PX 0.00000 1.13913 13 1PY 0.00000 0.00000 1.04301 14 1PZ 0.00000 0.00000 0.00000 1.02143 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.84847 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 0.85173 17 8 C 1S 0.00000 1.12017 18 1PX 0.00000 0.00000 1.03720 19 1PY 0.00000 0.00000 0.00000 1.14492 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02143 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 0.84847 22 10 H 1S 0.00000 0.85173 Gross orbital populations: 1 1 1 C 1S 1.10540 2 1PX 0.98965 3 1PY 1.04010 4 1PZ 0.97857 5 2 H 1S 0.86235 6 3 C 1S 1.10540 7 1PX 1.05614 8 1PY 0.97362 9 1PZ 0.97857 10 4 H 1S 0.86235 11 5 C 1S 1.12017 12 1PX 1.13913 13 1PY 1.04301 14 1PZ 1.02143 15 6 H 1S 0.84847 16 7 H 1S 0.85173 17 8 C 1S 1.12017 18 1PX 1.03720 19 1PY 1.14492 20 1PZ 1.02143 21 9 H 1S 0.84847 22 10 H 1S 0.85173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113724 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862346 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113725 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862345 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323733 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848471 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 C 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 0.851725 0.000000 0.000000 0.000000 8 C 0.000000 4.323732 0.000000 0.000000 9 H 0.000000 0.000000 0.848472 0.000000 10 H 0.000000 0.000000 0.000000 0.851726 Mulliken charges: 1 1 C -0.113724 2 H 0.137654 3 C -0.113725 4 H 0.137655 5 C -0.323733 6 H 0.151529 7 H 0.148275 8 C -0.323732 9 H 0.151528 10 H 0.148274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023930 3 C 0.023930 5 C -0.023930 8 C -0.023930 APT charges: 1 1 C -0.088054 2 H 0.148758 3 C -0.088051 4 H 0.148759 5 C -0.417555 6 H 0.158504 7 H 0.198344 8 C -0.417553 9 H 0.158503 10 H 0.198344 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060704 3 C 0.060708 5 C -0.060707 8 C -0.060707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0570 Y= 0.0450 Z= 0.0000 Tot= 0.0726 N-N= 7.070042989858D+01 E-N=-1.145160798590D+02 KE=-1.311503604101D+01 Symmetry A' KE=-1.164033792619D+01 Symmetry A" KE=-1.474698114815D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034440 -1.014441 2 O -0.940366 -0.918025 3 O -0.809673 -0.795597 4 O -0.676684 -0.666223 5 O -0.620587 -0.584001 6 O -0.550811 -0.482139 7 O -0.520904 -0.489653 8 O -0.456034 -0.443505 9 O -0.439359 -0.426586 10 O -0.437407 -0.402446 11 O -0.351692 -0.334903 12 V 0.011044 -0.246698 13 V 0.073960 -0.204910 14 V 0.161337 -0.165085 15 V 0.189901 -0.192086 16 V 0.213420 -0.227116 17 V 0.215576 -0.130160 18 V 0.215922 -0.165428 19 V 0.230047 -0.221625 20 V 0.232706 -0.178901 21 V 0.234026 -0.179229 22 V 0.244736 -0.191786 Total kinetic energy from orbitals=-1.311503604101D+01 Exact polarizability: 44.240 6.681 47.438 0.000 0.000 6.698 Approx polarizability: 31.799 0.123 31.857 0.000 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -82.8188 -0.0436 -0.0132 -0.0015 3.4686 3.6372 Low frequencies --- 7.1402 283.3221 479.3881 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5961002 1.6210401 6.0222072 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 -- -82.8187 283.3221 479.3881 Red. masses -- 1.5048 2.5510 1.1350 Frc consts -- 0.0061 0.1206 0.1537 IR Inten -- 0.0000 0.5849 7.9469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 -0.08 0.06 0.00 0.00 0.00 0.07 2 1 0.00 0.00 0.50 0.04 0.11 0.00 0.00 0.00 -0.22 3 6 0.00 0.00 -0.13 -0.08 0.06 0.00 0.00 0.00 0.07 4 1 0.00 0.00 -0.50 -0.09 -0.07 0.00 0.00 0.00 -0.22 5 6 0.00 0.00 0.08 0.20 0.14 0.00 0.00 0.00 -0.04 6 1 0.00 0.00 0.46 0.29 0.40 0.00 0.00 0.00 0.39 7 1 0.00 0.00 -0.11 0.42 -0.04 0.00 0.00 0.00 -0.54 8 6 0.00 0.00 -0.08 -0.09 -0.23 0.00 0.00 0.00 -0.04 9 1 0.00 0.00 -0.46 -0.32 -0.37 0.00 0.00 0.00 0.39 10 1 0.00 0.00 0.11 0.13 -0.40 0.00 0.00 0.00 -0.54 4 5 6 A' A" A' Frequencies -- 559.2173 680.8295 910.5622 Red. masses -- 2.3534 1.3047 1.5083 Frc consts -- 0.4336 0.3563 0.7368 IR Inten -- 0.1814 0.0000 4.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.00 0.00 0.00 -0.12 -0.04 -0.07 0.00 2 1 -0.13 0.16 0.00 0.00 0.00 -0.12 0.06 -0.01 0.00 3 6 0.23 -0.02 0.00 0.00 0.00 0.12 0.06 0.06 0.00 4 1 0.18 -0.09 0.00 0.00 0.00 0.12 0.02 -0.06 0.00 5 6 -0.01 -0.10 0.00 0.00 0.00 -0.01 0.09 0.09 0.00 6 1 -0.15 -0.49 0.00 0.00 0.00 0.40 -0.10 -0.39 0.00 7 1 -0.33 0.16 0.00 0.00 0.00 -0.56 -0.36 0.43 0.00 8 6 -0.09 -0.03 0.00 0.00 0.00 0.01 -0.06 -0.11 0.00 9 1 -0.45 -0.26 0.00 0.00 0.00 -0.40 0.35 0.19 0.00 10 1 0.23 -0.28 0.00 0.00 0.00 0.56 -0.50 0.25 0.00 7 8 9 A" A" A" Frequencies -- 937.6478 985.5497 1042.0491 Red. masses -- 1.1599 1.4440 1.3552 Frc consts -- 0.6008 0.8263 0.8671 IR Inten -- 40.5090 0.0000 0.0000 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 1 0.00 0.00 0.62 0.00 0.00 0.66 0.00 0.00 0.02 3 6 0.00 0.00 -0.08 0.00 0.00 0.14 0.00 0.00 -0.04 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 0.25 0.00 0.00 -0.20 0.00 0.00 -0.51 7 1 0.00 0.00 -0.21 0.00 0.00 0.06 0.00 0.00 -0.48 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 0.25 0.00 0.00 0.20 0.00 0.00 0.51 10 1 0.00 0.00 -0.21 0.00 0.00 -0.06 0.00 0.00 0.48 10 11 12 A' A" A' Frequencies -- 1043.9498 1048.9876 1132.8237 Red. masses -- 1.5815 1.3259 1.7301 Frc consts -- 1.0155 0.8596 1.3081 IR Inten -- 28.3772 157.4914 0.2463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.00 0.00 0.00 0.03 0.01 0.17 0.00 2 1 0.15 0.18 0.00 0.00 0.00 0.05 0.45 0.37 0.00 3 6 0.11 0.01 0.00 0.00 0.00 0.03 -0.16 -0.05 0.00 4 1 0.14 0.19 0.00 0.00 0.00 0.05 -0.26 -0.53 0.00 5 6 -0.10 -0.07 0.00 0.00 0.00 -0.12 0.04 -0.06 0.00 6 1 0.09 0.40 0.00 0.00 0.00 0.51 -0.07 -0.34 0.00 7 1 0.33 -0.38 0.00 0.00 0.00 0.47 -0.04 -0.02 0.00 8 6 -0.04 -0.11 0.00 0.00 0.00 -0.12 0.07 -0.03 0.00 9 1 0.36 0.18 0.00 0.00 0.00 0.51 0.31 0.15 0.00 10 1 -0.45 0.23 0.00 0.00 0.00 0.47 0.01 0.04 0.00 13 14 15 A' A' A' Frequencies -- 1268.6401 1299.4708 1330.9343 Red. masses -- 1.1186 1.2648 1.1003 Frc consts -- 1.0607 1.2584 1.1484 IR Inten -- 0.5113 0.0101 10.2128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.02 0.09 0.00 0.04 0.01 0.00 2 1 0.58 0.28 0.00 -0.56 -0.22 0.00 -0.17 -0.11 0.00 3 6 -0.04 -0.02 0.00 -0.09 -0.04 0.00 0.00 0.04 0.00 4 1 0.14 0.63 0.00 0.09 0.59 0.00 -0.06 -0.19 0.00 5 6 0.05 -0.03 0.00 0.05 -0.01 0.00 -0.02 0.04 0.00 6 1 -0.03 -0.25 0.00 -0.07 -0.34 0.00 -0.17 -0.43 0.00 7 1 0.08 -0.07 0.00 0.09 -0.07 0.00 0.39 -0.30 0.00 8 6 -0.04 0.04 0.00 0.02 -0.05 0.00 0.05 -0.01 0.00 9 1 -0.24 -0.09 0.00 0.31 0.14 0.00 -0.38 -0.27 0.00 10 1 -0.08 0.06 0.00 0.09 -0.07 0.00 -0.38 0.30 0.00 16 17 18 A' A' A' Frequencies -- 1351.5634 1774.7687 1778.3798 Red. masses -- 1.2897 9.0292 8.1739 Frc consts -- 1.3880 16.7565 15.2310 IR Inten -- 31.9688 0.2065 0.1430 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 0.46 0.10 0.00 0.42 -0.02 0.00 2 1 -0.13 -0.04 0.00 0.19 -0.11 0.00 -0.14 -0.25 0.00 3 6 -0.06 -0.07 0.00 0.01 -0.47 0.00 -0.12 0.41 0.00 4 1 0.01 0.14 0.00 0.15 -0.17 0.00 -0.21 -0.19 0.00 5 6 0.04 -0.06 0.00 -0.10 0.36 0.00 0.11 -0.36 0.00 6 1 0.17 0.39 0.00 -0.22 0.02 0.00 0.22 -0.02 0.00 7 1 -0.42 0.32 0.00 0.11 0.15 0.00 -0.17 -0.13 0.00 8 6 0.07 -0.02 0.00 -0.38 0.01 0.00 -0.37 0.02 0.00 9 1 -0.34 -0.26 0.00 -0.07 0.21 0.00 -0.07 0.20 0.00 10 1 -0.41 0.34 0.00 -0.12 -0.15 0.00 -0.08 -0.19 0.00 19 20 21 A' A' A' Frequencies -- 2719.6724 2722.3043 2744.6838 Red. masses -- 1.0797 1.0848 1.0821 Frc consts -- 4.7054 4.7367 4.8028 IR Inten -- 31.6079 1.1842 48.3537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.02 -0.01 0.00 0.02 -0.04 0.00 2 1 -0.18 0.35 0.00 -0.14 0.28 0.00 -0.28 0.52 0.00 3 6 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.04 0.01 0.00 4 1 0.38 -0.10 0.00 -0.31 0.08 0.00 0.57 -0.15 0.00 5 6 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.03 -0.01 0.00 6 1 -0.41 0.15 0.00 0.43 -0.17 0.00 0.23 -0.09 0.00 7 1 -0.23 -0.31 0.00 0.26 0.35 0.00 0.18 0.24 0.00 8 6 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 9 1 0.25 -0.36 0.00 0.26 -0.38 0.00 -0.14 0.20 0.00 10 1 -0.25 -0.30 0.00 -0.28 -0.33 0.00 0.19 0.23 0.00 22 23 24 A' A' A' Frequencies -- 2754.1771 2782.6292 2789.1894 Red. masses -- 1.0850 1.0552 1.0544 Frc consts -- 4.8490 4.8140 4.8328 IR Inten -- 134.3637 141.9025 73.8952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.30 -0.56 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 3 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.61 -0.16 0.00 0.04 -0.01 0.00 -0.02 0.01 0.00 5 6 -0.03 -0.01 0.00 -0.01 0.04 0.00 0.01 -0.04 0.00 6 1 0.19 -0.08 0.00 0.47 -0.15 0.00 -0.47 0.15 0.00 7 1 0.14 0.18 0.00 -0.33 -0.38 0.00 0.33 0.39 0.00 8 6 0.00 0.03 0.00 0.05 0.00 0.00 0.05 0.00 0.00 9 1 0.12 -0.17 0.00 -0.25 0.42 0.00 -0.25 0.42 0.00 10 1 -0.14 -0.17 0.00 -0.30 -0.41 0.00 -0.30 -0.41 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 6 and mass 12.00000 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 -- 87.16372 307.77239 394.93610 X 0.61935 0.78511 0.00000 Y 0.78511 -0.61935 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99369 0.28142 0.21931 Rotational constants (GHZ): 20.70519 5.86388 4.56970 1 imaginary frequencies ignored. Zero-point vibrational energy 205881.7 (Joules/Mol) 49.20692 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.64 689.73 804.59 979.56 1310.09 (Kelvin) 1349.06 1417.98 1499.27 1502.01 1509.26 1629.88 1825.29 1869.65 1914.92 1944.60 2553.49 2558.69 3913.00 3916.78 3948.98 3962.64 4003.58 4013.02 Zero-point correction= 0.078416 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052312 Sum of electronic and zero-point Energies= 0.125330 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099226 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 50.013 8.190 3.834 Vibration 1 0.682 1.705 1.514 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.867705D-24 -24.061628 -55.403946 Total V=0 0.101684D+13 12.007251 27.647716 Vib (Bot) 0.150788D-35 -35.821632 -82.482357 Vib (Bot) 1 0.677403D+00 -0.169153 -0.389489 Vib (Bot) 2 0.349058D+00 -0.457102 -1.052517 Vib (Bot) 3 0.278140D+00 -0.555736 -1.279629 Vib (V=0) 0.176704D+01 0.247246 0.569305 Vib (V=0) 1 0.134195D+01 0.127735 0.294122 Vib (V=0) 2 0.110979D+01 0.045240 0.104169 Vib (V=0) 3 0.107216D+01 0.030258 0.069671 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368462D+05 4.566393 10.514507 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008847 0.000073731 0.000000000 2 1 0.000012198 -0.000039166 0.000000000 3 6 -0.000076122 -0.000044362 0.000000000 4 1 0.000041038 0.000007344 0.000000000 5 6 0.000020803 0.000004976 0.000000000 6 1 0.000000394 0.000008354 0.000000000 7 1 -0.000007453 -0.000013342 0.000000000 8 6 0.000000217 -0.000008840 0.000000000 9 1 -0.000007558 -0.000003483 0.000000000 10 1 0.000007636 0.000014789 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076122 RMS 0.000024415 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049027 RMS 0.000017959 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 0.02669 Eigenvalues --- 0.04663 0.04664 0.08556 0.08611 0.10521 Eigenvalues --- 0.10524 0.11165 0.11552 0.13746 0.16946 Eigenvalues --- 0.26848 0.26926 0.27684 0.27889 0.28076 Eigenvalues --- 0.28147 0.43028 0.77077 0.78364 Eigenvalue 1 is -9.49D-04 should be greater than 0.000000 Eigenvector: D4 D3 D2 D1 D5 1 -0.51725 -0.49950 -0.49949 -0.48174 -0.02233 D11 D12 D6 D8 D10 1 -0.02233 -0.01121 -0.01121 0.00755 0.00755 Angle between quadratic step and forces= 20.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022150 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.70D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06855 -0.00002 0.00000 -0.00006 -0.00006 2.06849 R2 2.77493 -0.00004 0.00000 -0.00018 -0.00018 2.77476 R3 2.52330 0.00000 0.00000 0.00004 0.00004 2.52334 R4 2.06856 -0.00002 0.00000 -0.00007 -0.00007 2.06849 R5 2.52328 0.00001 0.00000 0.00006 0.00006 2.52334 R6 2.04231 -0.00001 0.00000 -0.00003 -0.00003 2.04228 R7 2.04163 -0.00002 0.00000 -0.00005 -0.00005 2.04158 R8 2.04231 -0.00001 0.00000 -0.00003 -0.00003 2.04228 R9 2.04164 -0.00002 0.00000 -0.00005 -0.00005 2.04158 A1 1.99486 0.00005 0.00000 0.00041 0.00041 1.99527 A2 2.10147 -0.00003 0.00000 -0.00032 -0.00032 2.10116 A3 2.18686 -0.00002 0.00000 -0.00010 -0.00010 2.18676 A4 1.99485 0.00005 0.00000 0.00042 0.00042 1.99527 A5 2.18686 -0.00002 0.00000 -0.00010 -0.00010 2.18676 A6 2.10147 -0.00003 0.00000 -0.00032 -0.00032 2.10116 A7 2.16091 0.00001 0.00000 0.00008 0.00008 2.16099 A8 2.14755 0.00000 0.00000 -0.00004 -0.00004 2.14751 A9 1.97473 0.00000 0.00000 -0.00004 -0.00004 1.97469 A10 2.16091 0.00001 0.00000 0.00008 0.00008 2.16099 A11 2.14755 -0.00001 0.00000 -0.00005 -0.00005 2.14751 A12 1.97472 0.00000 0.00000 -0.00003 -0.00003 1.97469 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-3.874551D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4684 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3353 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0946 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3353 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0807 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0804 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2969 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4055 -DE/DX = 0.0 ! ! A3 A(3,1,8) 125.2977 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.2965 -DE/DX = 0.0 ! ! A5 A(1,3,5) 125.298 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.4055 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.811 -DE/DX = 0.0 ! ! A8 A(3,5,7) 123.0455 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.1435 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.8112 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.0458 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.143 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 180.0 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C4H6|TYL214|20-Mar-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.5825582922,-0.2554180126,0.|H,-4.6717564727,- 0.1465082433,0.|C,-2.8481884329,1.0161923571,0.|H,-3.4868995627,1.9051 660399,0.|C,-1.5186156552,1.1393228996,0.|H,-0.8369876695,0.3006406028 ,0.|H,-1.0154968703,2.0954122091,0.|C,-3.0246890115,-1.4685695155,0.|H ,-1.9575959328,-1.6397922695,0.|H,-3.6013405003,-2.3821948176,0.||Vers ion=EM64W-G09RevD.01|State=1-A'|HF=0.0469142|RMSD=7.836e-010|RMSF=2.44 2e-005|ZeroPoint=0.0784162|Thermal=0.0825329|Dipole=-0.0247471,0.01429 17,0.|DipoleDeriv=-0.076784,0.1479243,0.,0.119832,-0.0668038,0.,0.,0., -0.1205741,0.2224098,-0.0613845,0.,-0.0038297,0.067511,0.,0.,0.,0.1563 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 21:36:48 2017.