Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12876. 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-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.02729 -0.78053 0.00026 C -2.30535 0.44459 0.00026 C -3.02322 1.66846 0.00063 C -4.44463 1.63909 0.00079 H -0.33627 -0.48037 0.00002 C -0.88362 0.47414 0. C -2.30047 2.89319 0.00075 C -0.92761 2.89325 0.00048 C -0.21159 1.67136 0.00002 H -2.86492 3.83773 0.00101 H -0.36691 3.83959 0.0003 H 0.88803 1.69783 -0.00017 H -2.50055 -1.7119 0.00026 H -4.09724 -0.771 0.00026 H -4.96037 0.7016 0.0057 H -4.99866 2.55447 -0.00401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.422 estimate D2E/DX2 ! ! R2 R(1,13) 1.07 estimate D2E/DX2 ! ! R3 R(1,14) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.4189 estimate D2E/DX2 ! ! R5 R(2,6) 1.422 estimate D2E/DX2 ! ! R6 R(3,4) 1.4217 estimate D2E/DX2 ! ! R7 R(3,7) 1.4221 estimate D2E/DX2 ! ! R8 R(4,15) 1.07 estimate D2E/DX2 ! ! R9 R(4,16) 1.07 estimate D2E/DX2 ! ! R10 R(5,6) 1.1003 estimate D2E/DX2 ! ! R11 R(6,9) 1.3729 estimate D2E/DX2 ! ! R12 R(7,8) 1.3729 estimate D2E/DX2 ! ! R13 R(7,10) 1.1003 estimate D2E/DX2 ! ! R14 R(8,9) 1.4162 estimate D2E/DX2 ! ! R15 R(8,11) 1.1 estimate D2E/DX2 ! ! R16 R(9,12) 1.0999 estimate D2E/DX2 ! ! A1 A(2,1,13) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(13,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.0959 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.7004 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.2037 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2103 estimate D2E/DX2 ! ! A8 A(2,3,7) 119.0596 estimate D2E/DX2 ! ! A9 A(4,3,7) 121.73 estimate D2E/DX2 ! ! A10 A(3,4,15) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,16) 120.0 estimate D2E/DX2 ! ! A12 A(15,4,16) 120.0 estimate D2E/DX2 ! ! A13 A(2,6,5) 118.6409 estimate D2E/DX2 ! ! A14 A(2,6,9) 120.4968 estimate D2E/DX2 ! ! A15 A(5,6,9) 120.8623 estimate D2E/DX2 ! ! A16 A(3,7,8) 120.5491 estimate D2E/DX2 ! ! A17 A(3,7,10) 118.5913 estimate D2E/DX2 ! ! A18 A(8,7,10) 120.8596 estimate D2E/DX2 ! ! A19 A(7,8,9) 120.3669 estimate D2E/DX2 ! ! A20 A(7,8,11) 120.6492 estimate D2E/DX2 ! ! A21 A(9,8,11) 118.9839 estimate D2E/DX2 ! ! A22 A(6,9,8) 120.3239 estimate D2E/DX2 ! ! A23 A(6,9,12) 120.685 estimate D2E/DX2 ! ! A24 A(8,9,12) 118.991 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -179.9829 estimate D2E/DX2 ! ! D2 D(13,1,2,6) 0.0125 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 0.0171 estimate D2E/DX2 ! ! D4 D(14,1,2,6) -179.9875 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -0.0096 estimate D2E/DX2 ! ! D6 D(1,2,3,7) 179.9947 estimate D2E/DX2 ! ! D7 D(6,2,3,4) 179.995 estimate D2E/DX2 ! ! D8 D(6,2,3,7) -0.0008 estimate D2E/DX2 ! ! D9 D(1,2,6,5) -0.0135 estimate D2E/DX2 ! ! D10 D(1,2,6,9) -179.9995 estimate D2E/DX2 ! ! D11 D(3,2,6,5) 179.9818 estimate D2E/DX2 ! ! D12 D(3,2,6,9) -0.0042 estimate D2E/DX2 ! ! D13 D(2,3,4,15) 0.314 estimate D2E/DX2 ! ! D14 D(2,3,4,16) -179.686 estimate D2E/DX2 ! ! D15 D(7,3,4,15) -179.6904 estimate D2E/DX2 ! ! D16 D(7,3,4,16) 0.3096 estimate D2E/DX2 ! ! D17 D(2,3,7,8) 0.0014 estimate D2E/DX2 ! ! D18 D(2,3,7,10) 179.9984 estimate D2E/DX2 ! ! D19 D(4,3,7,8) -179.9942 estimate D2E/DX2 ! ! D20 D(4,3,7,10) 0.0027 estimate D2E/DX2 ! ! D21 D(2,6,9,8) 0.0084 estimate D2E/DX2 ! ! D22 D(2,6,9,12) 179.9987 estimate D2E/DX2 ! ! D23 D(5,6,9,8) -179.9773 estimate D2E/DX2 ! ! D24 D(5,6,9,12) 0.013 estimate D2E/DX2 ! ! D25 D(3,7,8,9) 0.0027 estimate D2E/DX2 ! ! D26 D(3,7,8,11) 179.9839 estimate D2E/DX2 ! ! D27 D(10,7,8,9) -179.9941 estimate D2E/DX2 ! ! D28 D(10,7,8,11) -0.013 estimate D2E/DX2 ! ! D29 D(7,8,9,6) -0.0078 estimate D2E/DX2 ! ! D30 D(7,8,9,12) -179.9982 estimate D2E/DX2 ! ! D31 D(11,8,9,6) -179.9892 estimate D2E/DX2 ! ! D32 D(11,8,9,12) 0.0203 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.027286 -0.780526 0.000263 2 6 0 -2.305348 0.444595 0.000263 3 6 0 -3.023218 1.668461 0.000633 4 6 0 -4.444634 1.639088 0.000787 5 1 0 -0.336275 -0.480370 0.000020 6 6 0 -0.883621 0.474138 0.000000 7 6 0 -2.300468 2.893187 0.000748 8 6 0 -0.927607 2.893255 0.000475 9 6 0 -0.211595 1.671363 0.000016 10 1 0 -2.864924 3.837728 0.001008 11 1 0 -0.366915 3.839586 0.000297 12 1 0 0.888033 1.697828 -0.000166 13 1 0 -2.500554 -1.711898 0.000263 14 1 0 -4.097243 -0.771003 0.000263 15 1 0 -4.960375 0.701598 0.005702 16 1 0 -4.998664 2.554471 -0.004012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422011 0.000000 3 C 2.448990 1.418868 0.000000 4 C 2.804177 2.450175 1.421719 0.000000 5 H 2.707699 2.175502 3.440514 4.622847 0.000000 6 C 2.483844 1.422034 2.450364 3.746722 1.100306 7 C 3.744921 2.448597 1.422083 2.483991 3.903709 8 C 4.231468 2.809645 2.427284 3.733954 3.425058 9 C 3.733614 2.426677 2.811625 4.233162 2.155342 10 H 4.621107 3.438965 2.175035 2.707305 5.004002 11 H 5.331323 3.909410 3.430704 4.633571 4.320065 12 H 4.633785 3.430492 3.911361 5.332991 2.498695 13 H 1.070000 2.165310 3.420527 3.874087 2.490134 14 H 1.070000 2.165310 2.665430 2.434999 3.772181 15 H 2.435889 2.667442 2.165046 1.070000 4.772775 16 H 3.874088 3.421338 2.165046 1.070000 5.563107 6 7 8 9 10 6 C 0.000000 7 C 2.803436 0.000000 8 C 2.419517 1.372861 0.000000 9 C 1.372941 2.419968 1.416225 0.000000 10 H 3.903755 1.100349 2.155279 3.425389 0.000000 11 H 3.404883 2.152742 1.099963 2.173779 2.498010 12 H 2.153178 3.405205 2.173843 1.099946 4.320169 13 H 2.719049 4.609430 4.866374 4.084824 5.561575 14 H 3.446411 4.081016 4.844934 4.589490 4.770641 15 H 4.083098 3.446475 4.589837 4.846791 3.771770 16 H 4.611007 2.719378 4.085132 4.867847 2.489904 11 12 13 14 15 11 H 0.000000 12 H 2.482342 0.000000 13 H 5.947385 4.807157 0.000000 14 H 5.930673 5.563102 1.853294 0.000000 15 H 5.562991 5.932654 3.446115 1.706921 0.000000 16 H 4.806729 5.948703 4.943934 3.445484 1.853294 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.803028 1.403706 -0.000139 2 6 0 0.561786 0.709851 -0.000139 3 6 0 0.564493 -0.709014 0.000231 4 6 0 1.806740 -1.400468 0.000385 5 1 0 -0.672107 2.501587 -0.000382 6 6 0 -0.680815 1.401316 -0.000402 7 6 0 -0.677251 -1.402118 0.000346 8 6 0 -1.862790 -0.709844 0.000073 9 6 0 -1.864888 0.706379 -0.000386 10 1 0 -0.666158 -2.502411 0.000606 11 1 0 -2.824198 -1.244272 -0.000105 12 1 0 -2.827795 1.238067 -0.000568 13 1 0 1.817870 2.473603 -0.000139 14 1 0 2.722165 0.855904 -0.000139 15 1 0 2.724872 -0.851006 0.005301 16 1 0 1.823534 -2.470326 -0.004414 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4157075 2.3095142 1.3778728 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.4059758724 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.109241851597 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 1.0044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10102 -1.00849 -0.97559 -0.87734 -0.84810 Alpha occ. eigenvalues -- -0.76856 -0.71625 -0.62648 -0.60738 -0.57371 Alpha occ. eigenvalues -- -0.52147 -0.51893 -0.50057 -0.49659 -0.49451 Alpha occ. eigenvalues -- -0.44320 -0.43364 -0.38937 -0.38600 -0.29830 Alpha virt. eigenvalues -- -0.04119 0.03465 0.03558 0.09893 0.15115 Alpha virt. eigenvalues -- 0.15130 0.17448 0.17859 0.18456 0.18831 Alpha virt. eigenvalues -- 0.19073 0.20749 0.21310 0.21858 0.22131 Alpha virt. eigenvalues -- 0.22224 0.22625 0.22951 0.23432 0.24636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.335932 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.964192 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.963973 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.336149 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167300 7 C 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 C 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 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.167538 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.138791 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.138868 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846550 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852200 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852161 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850173 0.000000 0.000000 0.000000 14 H 0.000000 0.844794 0.000000 0.000000 15 H 0.000000 0.000000 0.844782 0.000000 16 H 0.000000 0.000000 0.000000 0.850099 Mulliken charges: 1 1 C -0.335932 2 C 0.035808 3 C 0.036027 4 C -0.336149 5 H 0.153503 6 C -0.167300 7 C -0.167538 8 C -0.138791 9 C -0.138868 10 H 0.153450 11 H 0.147800 12 H 0.147839 13 H 0.149827 14 H 0.155206 15 H 0.155218 16 H 0.149901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030900 2 C 0.035808 3 C 0.036027 4 C -0.031030 6 C -0.013797 7 C -0.014088 8 C 0.009009 9 C 0.008971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3572 Y= 0.0010 Z= 0.0003 Tot= 0.3572 N-N= 1.874059758724D+02 E-N=-3.246202763372D+02 KE=-2.480218949322D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047068554 0.056112875 -0.000015443 2 6 -0.044486769 -0.097526367 0.000097619 3 6 -0.106130141 0.009097174 0.000007468 4 6 0.071884682 0.013453377 -0.000001972 5 1 -0.002494863 0.004701975 -0.000008566 6 6 0.041934099 0.010134075 0.000006720 7 6 0.029151680 0.031765851 -0.000100382 8 6 -0.027553788 0.028878692 -0.000020643 9 6 0.011603101 -0.038179360 0.000002993 10 1 0.002919792 -0.004432580 0.000005271 11 1 -0.002537832 -0.004562672 0.000022638 12 1 -0.005242526 -0.000006143 -0.000001729 13 1 -0.003339534 -0.002817001 -0.000006692 14 1 -0.002206818 -0.006189732 0.000001301 15 1 -0.006475959 0.001097060 -0.000094957 16 1 -0.004093678 -0.001527222 0.000106375 ------------------------------------------------------------------- Cartesian Forces: Max 0.106130141 RMS 0.029115671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061664196 RMS 0.014912919 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01798 0.01798 0.01801 0.01801 0.01808 Eigenvalues --- 0.01814 0.01822 0.02027 0.02028 0.02129 Eigenvalues --- 0.02159 0.02212 0.02297 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22469 0.24478 0.25000 Eigenvalues --- 0.25000 0.33644 0.33648 0.33686 0.33688 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39663 Eigenvalues --- 0.39893 0.42159 0.42202 0.42286 0.42859 Eigenvalues --- 0.48523 0.49843 RFO step: Lambda=-3.72435689D-02 EMin= 1.79758935D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 1.000 Iteration 1 RMS(Cart)= 0.08722426 RMS(Int)= 0.00269899 Iteration 2 RMS(Cart)= 0.00406088 RMS(Int)= 0.00009105 Iteration 3 RMS(Cart)= 0.00000861 RMS(Int)= 0.00009090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68721 -0.06166 0.00000 -0.13435 -0.13435 2.55286 R2 2.02201 0.00081 0.00000 0.00197 0.00197 2.02398 R3 2.02201 0.00215 0.00000 0.00525 0.00525 2.02726 R4 2.68127 0.05610 0.00000 0.12510 0.12529 2.80656 R5 2.68725 0.03113 0.00000 0.06985 0.06993 2.75719 R6 2.68666 -0.06157 0.00000 -0.13402 -0.13402 2.55264 R7 2.68735 0.03123 0.00000 0.07010 0.07018 2.75753 R8 2.02201 0.00216 0.00000 0.00527 0.00527 2.02728 R9 2.02201 0.00081 0.00000 0.00198 0.00198 2.02399 R10 2.07928 -0.00532 0.00000 -0.01423 -0.01423 2.06505 R11 2.59448 -0.01538 0.00000 -0.03019 -0.03028 2.56420 R12 2.59433 -0.01539 0.00000 -0.03018 -0.03028 2.56405 R13 2.07936 -0.00530 0.00000 -0.01419 -0.01419 2.06517 R14 2.67628 0.02920 0.00000 0.05835 0.05817 2.73444 R15 2.07863 -0.00522 0.00000 -0.01395 -0.01395 2.06468 R16 2.07860 -0.00524 0.00000 -0.01400 -0.01400 2.06459 A1 2.09440 0.00160 0.00000 0.00812 0.00812 2.10252 A2 2.09440 0.00548 0.00000 0.02775 0.02775 2.12215 A3 2.09440 -0.00708 0.00000 -0.03588 -0.03588 2.05852 A4 2.07862 0.02293 0.00000 0.07513 0.07499 2.15360 A5 2.12407 -0.01281 0.00000 -0.04924 -0.04939 2.07468 A6 2.08050 -0.01012 0.00000 -0.02589 -0.02559 2.05490 A7 2.08061 0.02257 0.00000 0.07386 0.07371 2.15433 A8 2.07798 -0.00970 0.00000 -0.02437 -0.02409 2.05390 A9 2.12459 -0.01287 0.00000 -0.04948 -0.04963 2.07496 A10 2.09440 0.00547 0.00000 0.02771 0.02771 2.12211 A11 2.09440 0.00161 0.00000 0.00814 0.00814 2.10254 A12 2.09440 -0.00707 0.00000 -0.03586 -0.03586 2.05854 A13 2.07068 -0.00188 0.00000 -0.00649 -0.00649 2.06418 A14 2.10307 0.00412 0.00000 0.01483 0.01482 2.11789 A15 2.10944 -0.00224 0.00000 -0.00833 -0.00833 2.10111 A16 2.10398 0.00396 0.00000 0.01427 0.01425 2.11823 A17 2.06981 -0.00174 0.00000 -0.00591 -0.00590 2.06391 A18 2.10940 -0.00222 0.00000 -0.00836 -0.00835 2.10105 A19 2.10080 0.00580 0.00000 0.01033 0.01004 2.11084 A20 2.10573 -0.00275 0.00000 -0.00441 -0.00427 2.10145 A21 2.07666 -0.00305 0.00000 -0.00591 -0.00577 2.07089 A22 2.10005 0.00594 0.00000 0.01084 0.01056 2.11061 A23 2.10635 -0.00284 0.00000 -0.00479 -0.00465 2.10170 A24 2.07679 -0.00309 0.00000 -0.00605 -0.00591 2.07087 D1 -3.14129 -0.00001 0.00000 -0.00018 -0.00018 -3.14147 D2 0.00022 0.00000 0.00000 -0.00003 -0.00003 0.00018 D3 0.00030 -0.00001 0.00000 -0.00009 -0.00009 0.00020 D4 -3.14138 0.00000 0.00000 0.00005 0.00005 -3.14132 D5 -0.00017 0.00001 0.00000 0.00026 0.00026 0.00009 D6 3.14150 0.00001 0.00000 0.00022 0.00022 -3.14147 D7 3.14150 0.00001 0.00000 0.00012 0.00012 -3.14156 D8 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00006 D9 -0.00024 0.00000 0.00000 -0.00007 -0.00006 -0.00030 D10 -3.14158 -0.00001 0.00000 -0.00013 -0.00012 3.14148 D11 3.14128 0.00000 0.00000 0.00008 0.00008 3.14136 D12 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D13 0.00548 -0.00008 0.00000 -0.00143 -0.00143 0.00405 D14 -3.13611 -0.00009 0.00000 -0.00158 -0.00158 -3.13769 D15 -3.13619 -0.00008 0.00000 -0.00139 -0.00139 -3.13758 D16 0.00540 -0.00009 0.00000 -0.00154 -0.00154 0.00387 D17 0.00003 -0.00001 0.00000 -0.00011 -0.00011 -0.00008 D18 3.14156 0.00000 0.00000 0.00008 0.00008 -3.14154 D19 -3.14149 -0.00001 0.00000 -0.00016 -0.00015 3.14154 D20 0.00005 0.00000 0.00000 0.00003 0.00004 0.00008 D21 0.00015 -0.00001 0.00000 -0.00009 -0.00009 0.00006 D22 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14154 D23 -3.14120 -0.00001 0.00000 -0.00015 -0.00015 -3.14134 D24 0.00023 -0.00001 0.00000 -0.00009 -0.00009 0.00014 D25 0.00005 0.00000 0.00000 0.00004 0.00005 0.00009 D26 3.14131 0.00001 0.00000 0.00025 0.00025 3.14157 D27 -3.14149 -0.00001 0.00000 -0.00015 -0.00015 3.14155 D28 -0.00023 0.00000 0.00000 0.00006 0.00006 -0.00017 D29 -0.00014 0.00000 0.00000 0.00005 0.00005 -0.00008 D30 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D31 -3.14140 -0.00001 0.00000 -0.00015 -0.00015 -3.14156 D32 0.00035 -0.00001 0.00000 -0.00021 -0.00021 0.00014 Item Value Threshold Converged? Maximum Force 0.061664 0.000450 NO RMS Force 0.014913 0.000300 NO Maximum Displacement 0.299692 0.001800 NO RMS Displacement 0.084845 0.001200 NO Predicted change in Energy=-2.029172D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.943733 -0.829607 0.000298 2 6 0 -2.346401 0.382071 0.000367 3 6 0 -3.097172 1.663503 0.000603 4 6 0 -4.446033 1.735810 0.000876 5 1 0 -0.327755 -0.488728 0.000172 6 6 0 -0.888893 0.448972 0.000118 7 6 0 -2.324874 2.901598 0.000490 8 6 0 -0.968107 2.887643 0.000278 9 6 0 -0.236896 1.638982 0.000042 10 1 0 -2.867852 3.850007 0.000711 11 1 0 -0.405488 3.824231 0.000171 12 1 0 0.855158 1.671407 -0.000099 13 1 0 -2.355827 -1.724873 0.000235 14 1 0 -4.011843 -0.929593 0.000225 15 1 0 -5.056077 0.853364 0.004635 16 1 0 -4.938899 2.686714 -0.002562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350915 0.000000 3 C 2.497828 1.485168 0.000000 4 C 2.972923 2.498212 1.350798 0.000000 5 H 2.638093 2.198459 3.507388 4.680682 0.000000 6 C 2.420151 1.459042 2.520234 3.782749 1.092775 7 C 3.782180 2.519619 1.459220 2.420409 3.934819 8 C 4.209637 2.859647 2.455898 3.663699 3.436558 9 C 3.663454 2.455572 2.860381 4.210250 2.129649 10 H 4.680230 3.506920 2.198497 2.638273 5.027595 11 H 5.301028 3.951658 3.451652 4.548352 4.313659 12 H 4.548257 3.451429 3.952338 5.301582 2.462817 13 H 1.071044 2.106966 3.468528 4.042931 2.375106 14 H 1.072779 2.119943 2.749686 2.700536 3.710372 15 H 2.700816 2.750360 2.119823 1.072790 4.915105 16 H 4.042921 3.468780 2.106876 1.071050 5.598757 6 7 8 9 10 6 C 0.000000 7 C 2.842080 0.000000 8 C 2.439957 1.356839 0.000000 9 C 1.356917 2.440052 1.447005 0.000000 10 H 3.934884 1.092842 2.129595 3.436650 0.000000 11 H 3.409700 2.129622 1.092583 2.191743 2.462498 12 H 2.129803 3.409688 2.191695 1.092535 4.313595 13 H 2.622499 4.626575 4.816749 3.975599 5.598345 14 H 3.413686 4.186155 4.882173 4.565939 4.914600 15 H 4.186761 3.413905 4.566159 4.882798 3.710554 16 H 4.627098 2.622844 3.975873 4.817321 2.375394 11 12 13 14 15 11 H 0.000000 12 H 2.494770 0.000000 13 H 5.881869 4.673879 0.000000 14 H 5.966962 5.518414 1.837079 0.000000 15 H 5.518518 5.967572 3.733454 2.066248 0.000000 16 H 4.673945 5.882342 5.112179 3.733245 1.837105 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.743271 1.487205 -0.000094 2 6 0 0.615961 0.742797 -0.000025 3 6 0 0.617155 -0.742371 0.000211 4 6 0 1.745025 -1.485718 0.000485 5 1 0 -0.686990 2.513542 -0.000219 6 6 0 -0.675970 1.420822 -0.000273 7 6 0 -0.674525 -1.421257 0.000098 8 6 0 -1.838676 -0.724289 -0.000113 9 6 0 -1.839529 0.722716 -0.000350 10 1 0 -0.684587 -2.514052 0.000320 11 1 0 -2.797150 -1.248755 -0.000220 12 1 0 -2.798587 1.246014 -0.000491 13 1 0 1.687722 2.556807 -0.000156 14 1 0 2.715765 1.034314 -0.000166 15 1 0 2.717106 -1.031929 0.004244 16 1 0 1.690446 -2.555370 -0.002954 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1887970 2.3887128 1.3656850 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9126028982 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000014 0.000301 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.893194581806E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003716119 0.014627786 -0.000005841 2 6 -0.008657799 -0.006975278 0.000072190 3 6 -0.009943865 -0.003996014 -0.000008134 4 6 0.014505288 -0.003938755 0.000016467 5 1 -0.002438093 0.000609028 -0.000005699 6 6 0.014120710 0.012177401 0.000012917 7 6 0.017314985 0.006346669 -0.000073648 8 6 -0.010290145 0.007873447 -0.000013158 9 6 0.001772674 -0.012873534 0.000003752 10 1 -0.000645432 -0.002442144 -0.000000190 11 1 0.000919825 -0.002580386 0.000011546 12 1 -0.001788284 0.002050118 -0.000002045 13 1 -0.002703384 -0.006905523 -0.000008243 14 1 -0.002664302 -0.005238381 0.000006142 15 1 -0.005875357 0.000242577 -0.000083345 16 1 -0.007342939 0.001022990 0.000077290 ------------------------------------------------------------------- Cartesian Forces: Max 0.017314985 RMS 0.006330126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009861629 RMS 0.003141014 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.99D-02 DEPred=-2.03D-02 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0004D-01 Trust test= 9.82D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01798 0.01798 0.01801 0.01801 0.01809 Eigenvalues --- 0.01816 0.01822 0.02029 0.02029 0.02129 Eigenvalues --- 0.02160 0.02210 0.02297 0.15109 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16060 0.22000 0.22252 0.24452 0.25000 Eigenvalues --- 0.26686 0.33381 0.33646 0.33669 0.33687 Eigenvalues --- 0.36030 0.37230 0.37230 0.37231 0.38920 Eigenvalues --- 0.39944 0.40772 0.42180 0.42648 0.46880 Eigenvalues --- 0.48605 0.50955 RFO step: Lambda=-2.78135683D-03 EMin= 1.79758923D-02 Quartic linear search produced a step of 0.06787. Iteration 1 RMS(Cart)= 0.01924999 RMS(Int)= 0.00030533 Iteration 2 RMS(Cart)= 0.00031047 RMS(Int)= 0.00002704 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55286 -0.00150 -0.00912 -0.00365 -0.01277 2.54009 R2 2.02398 0.00429 0.00013 0.01220 0.01233 2.03631 R3 2.02726 0.00314 0.00036 0.00893 0.00928 2.03654 R4 2.80656 -0.00120 0.00850 -0.00235 0.00621 2.81277 R5 2.75719 0.00986 0.00475 0.02510 0.02987 2.78706 R6 2.55264 -0.00143 -0.00910 -0.00347 -0.01257 2.54007 R7 2.75753 0.00976 0.00476 0.02486 0.02965 2.78717 R8 2.02728 0.00314 0.00036 0.00893 0.00929 2.03657 R9 2.02399 0.00429 0.00013 0.01219 0.01233 2.03632 R10 2.06505 -0.00177 -0.00097 -0.00554 -0.00651 2.05854 R11 2.56420 -0.00740 -0.00206 -0.01590 -0.01799 2.54621 R12 2.56405 -0.00734 -0.00206 -0.01578 -0.01786 2.54619 R13 2.06517 -0.00180 -0.00096 -0.00562 -0.00658 2.05859 R14 2.73444 0.00407 0.00395 0.00926 0.01315 2.74759 R15 2.06468 -0.00174 -0.00095 -0.00543 -0.00637 2.05831 R16 2.06459 -0.00173 -0.00095 -0.00539 -0.00634 2.05825 A1 2.10252 0.00481 0.00055 0.03142 0.03197 2.13449 A2 2.12215 0.00263 0.00188 0.01691 0.01880 2.14094 A3 2.05852 -0.00744 -0.00244 -0.04833 -0.05076 2.00775 A4 2.15360 -0.00312 0.00509 -0.01440 -0.00935 2.14425 A5 2.07468 0.00564 -0.00335 0.02330 0.01990 2.09458 A6 2.05490 -0.00252 -0.00174 -0.00890 -0.01055 2.04435 A7 2.15433 -0.00322 0.00500 -0.01482 -0.00986 2.14446 A8 2.05390 -0.00236 -0.00163 -0.00822 -0.00977 2.04412 A9 2.07496 0.00558 -0.00337 0.02305 0.01963 2.09460 A10 2.12211 0.00264 0.00188 0.01695 0.01883 2.14094 A11 2.10254 0.00480 0.00055 0.03139 0.03194 2.13448 A12 2.05854 -0.00744 -0.00243 -0.04834 -0.05077 2.00777 A13 2.06418 -0.00313 -0.00044 -0.01798 -0.01842 2.04577 A14 2.11789 0.00259 0.00101 0.01184 0.01284 2.13073 A15 2.10111 0.00054 -0.00057 0.00614 0.00557 2.10669 A16 2.11823 0.00253 0.00097 0.01160 0.01257 2.13080 A17 2.06391 -0.00310 -0.00040 -0.01782 -0.01822 2.04569 A18 2.10105 0.00056 -0.00057 0.00622 0.00566 2.10670 A19 2.11084 -0.00013 0.00068 -0.00323 -0.00264 2.10821 A20 2.10145 0.00225 -0.00029 0.01594 0.01569 2.11714 A21 2.07089 -0.00212 -0.00039 -0.01270 -0.01305 2.05784 A22 2.11061 -0.00010 0.00072 -0.00308 -0.00245 2.10816 A23 2.10170 0.00222 -0.00032 0.01576 0.01549 2.11719 A24 2.07087 -0.00212 -0.00040 -0.01268 -0.01304 2.05784 D1 -3.14147 -0.00001 -0.00001 -0.00039 -0.00041 3.14131 D2 0.00018 0.00000 0.00000 -0.00025 -0.00026 -0.00007 D3 0.00020 -0.00001 -0.00001 -0.00037 -0.00037 -0.00017 D4 -3.14132 0.00000 0.00000 -0.00023 -0.00022 -3.14155 D5 0.00009 0.00000 0.00002 0.00022 0.00023 0.00033 D6 -3.14147 0.00001 0.00001 0.00027 0.00028 -3.14119 D7 -3.14156 0.00000 0.00001 0.00008 0.00009 -3.14148 D8 0.00006 0.00000 0.00001 0.00013 0.00013 0.00019 D9 -0.00030 0.00000 0.00000 -0.00002 -0.00002 -0.00032 D10 3.14148 0.00000 -0.00001 -0.00015 -0.00016 3.14132 D11 3.14136 0.00000 0.00001 0.00012 0.00012 3.14148 D12 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D13 0.00405 -0.00007 -0.00010 -0.00356 -0.00366 0.00039 D14 -3.13769 -0.00007 -0.00011 -0.00324 -0.00334 -3.14104 D15 -3.13758 -0.00007 -0.00009 -0.00361 -0.00370 -3.14128 D16 0.00387 -0.00007 -0.00010 -0.00329 -0.00339 0.00048 D17 -0.00008 0.00000 -0.00001 -0.00016 -0.00017 -0.00025 D18 -3.14154 0.00000 0.00001 -0.00001 0.00000 -3.14154 D19 3.14154 0.00000 -0.00001 -0.00012 -0.00013 3.14141 D20 0.00008 0.00000 0.00000 0.00004 0.00004 0.00012 D21 0.00006 0.00000 -0.00001 -0.00006 -0.00007 -0.00001 D22 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D23 -3.14134 0.00000 -0.00001 -0.00020 -0.00021 -3.14156 D24 0.00014 0.00000 -0.00001 -0.00011 -0.00012 0.00002 D25 0.00009 0.00000 0.00000 0.00008 0.00008 0.00018 D26 3.14157 0.00001 0.00002 0.00029 0.00031 -3.14131 D27 3.14155 0.00000 -0.00001 -0.00008 -0.00009 3.14146 D28 -0.00017 0.00000 0.00000 0.00013 0.00013 -0.00003 D29 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D30 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14156 D31 -3.14156 0.00000 -0.00001 -0.00017 -0.00018 3.14145 D32 0.00014 -0.00001 -0.00001 -0.00026 -0.00027 -0.00013 Item Value Threshold Converged? Maximum Force 0.009862 0.000450 NO RMS Force 0.003141 0.000300 NO Maximum Displacement 0.081343 0.001800 NO RMS Displacement 0.019317 0.001200 NO Predicted change in Energy=-1.495764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.952429 -0.819871 0.000533 2 6 0 -2.346553 0.379992 0.000585 3 6 0 -3.098682 1.664436 0.000597 4 6 0 -4.441531 1.723463 0.000928 5 1 0 -0.322254 -0.476435 0.000460 6 6 0 -0.874032 0.462810 0.000355 7 6 0 -2.305596 2.907967 0.000123 8 6 0 -0.958251 2.897555 -0.000014 9 6 0 -0.223622 1.642832 0.000081 10 1 0 -2.854589 3.848874 0.000179 11 1 0 -0.385156 3.823806 -0.000104 12 1 0 0.864569 1.689265 -0.000065 13 1 0 -2.398872 -1.744388 0.000263 14 1 0 -4.024460 -0.930190 0.000651 15 1 0 -5.062507 0.842649 0.001558 16 1 0 -4.976724 2.658735 0.000428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344157 0.000000 3 C 2.488609 1.488454 0.000000 4 C 2.947198 2.488744 1.344146 0.000000 5 H 2.652502 2.198011 3.505978 4.669903 0.000000 6 C 2.442336 1.474848 2.528433 3.783688 1.089330 7 C 3.783539 2.528306 1.474908 2.442389 3.922732 8 C 4.218531 2.874979 2.470228 3.675830 3.433409 9 C 3.675771 2.470142 2.875142 4.218680 2.121561 10 H 4.669771 3.505887 2.198034 2.652500 5.012088 11 H 5.306094 3.963197 3.467867 4.567890 4.300701 12 H 4.567848 3.467780 3.963329 5.306210 2.469576 13 H 1.077570 2.125024 3.479916 4.024729 2.433115 14 H 1.077692 2.128838 2.754841 2.686229 3.729909 15 H 2.686336 2.755078 2.128836 1.077704 4.920364 16 H 4.024733 3.480010 2.125011 1.077574 5.611897 6 7 8 9 10 6 C 0.000000 7 C 2.833402 0.000000 8 C 2.436201 1.347385 0.000000 9 C 1.347399 2.436224 1.453964 0.000000 10 H 3.922759 1.089358 2.121581 3.433455 0.000000 11 H 3.396365 2.127640 1.089211 2.186948 2.469560 12 H 2.127657 3.396348 2.186925 1.089181 4.300704 13 H 2.682697 4.653290 4.860352 4.025540 5.611797 14 H 3.444655 4.205466 4.904413 4.589860 4.920168 15 H 4.205663 3.444720 4.589941 4.904600 3.729919 16 H 4.653404 2.682730 4.025563 4.860457 2.433082 11 12 13 14 15 11 H 0.000000 12 H 2.473475 0.000000 13 H 5.921135 4.737089 0.000000 14 H 5.987071 5.546544 1.818091 0.000000 15 H 5.546613 5.987235 3.713180 2.054385 0.000000 16 H 4.737076 5.921197 5.102236 3.713111 1.818112 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.751740 1.473764 0.000131 2 6 0 0.622745 0.744292 0.000183 3 6 0 0.623033 -0.744161 0.000195 4 6 0 1.752144 -1.473433 0.000527 5 1 0 -0.691681 2.505978 0.000058 6 6 0 -0.689929 1.416650 -0.000046 7 6 0 -0.689588 -1.416753 -0.000278 8 6 0 -1.847136 -0.727166 -0.000416 9 6 0 -1.847334 0.726798 -0.000321 10 1 0 -0.691079 -2.506109 -0.000223 11 1 0 -2.809626 -1.237060 -0.000506 12 1 0 -2.809938 1.236415 -0.000466 13 1 0 1.741012 2.551281 -0.000139 14 1 0 2.732668 1.027446 0.000249 15 1 0 2.733005 -1.026939 0.001157 16 1 0 1.741590 -2.550956 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2138837 2.3583396 1.3602164 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7040895078 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000024 0.000187 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.875641829905E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001777128 0.003544545 -0.000004294 2 6 0.001813338 0.001031293 -0.000005210 3 6 0.001860472 0.001124954 -0.000007875 4 6 0.003960898 -0.000197219 -0.000010708 5 1 -0.001344345 -0.001066053 -0.000000678 6 6 -0.000718032 0.001254484 0.000006634 7 6 0.000691950 -0.001245328 0.000016877 8 6 -0.001268027 0.002340553 0.000002192 9 6 0.001400940 -0.002255303 -0.000001342 10 1 -0.001577282 -0.000660081 -0.000006967 11 1 0.000928839 -0.000558988 -0.000005571 12 1 -0.000019965 0.001081659 -0.000000711 13 1 -0.001555777 -0.002037136 0.000005587 14 1 -0.000874329 -0.002424792 0.000001023 15 1 -0.002538764 0.000429371 -0.000002698 16 1 -0.002537042 -0.000361958 0.000013741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003960898 RMS 0.001394989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003193235 RMS 0.000957558 Search for a local minimum. Step number 3 out of a maximum of 82 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 DE= -1.76D-03 DEPred=-1.50D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4853D-01 3.6268D-01 Trust test= 1.17D+00 RLast= 1.21D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01798 0.01798 0.01801 0.01802 0.01808 Eigenvalues --- 0.01815 0.01822 0.02031 0.02032 0.02133 Eigenvalues --- 0.02164 0.02211 0.02300 0.10311 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.16184 0.22000 0.22424 0.24449 0.25000 Eigenvalues --- 0.27036 0.33646 0.33665 0.33687 0.33727 Eigenvalues --- 0.36407 0.37230 0.37230 0.37253 0.39920 Eigenvalues --- 0.40482 0.42180 0.42346 0.44966 0.48352 Eigenvalues --- 0.48604 0.51372 RFO step: Lambda=-3.32241347D-04 EMin= 1.79758821D-02 Quartic linear search produced a step of 0.24334. Iteration 1 RMS(Cart)= 0.00839775 RMS(Int)= 0.00007220 Iteration 2 RMS(Cart)= 0.00007287 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54009 0.00111 -0.00311 0.00156 -0.00154 2.53854 R2 2.03631 0.00095 0.00300 0.00138 0.00438 2.04069 R3 2.03654 0.00112 0.00226 0.00246 0.00472 2.04126 R4 2.81277 -0.00080 0.00151 -0.00029 0.00123 2.81400 R5 2.78706 -0.00155 0.00727 -0.00714 0.00013 2.78719 R6 2.54007 0.00111 -0.00306 0.00152 -0.00153 2.53853 R7 2.78717 -0.00158 0.00721 -0.00719 0.00003 2.78720 R8 2.03657 0.00111 0.00226 0.00244 0.00470 2.04127 R9 2.03632 0.00095 0.00300 0.00137 0.00437 2.04069 R10 2.05854 0.00024 -0.00158 0.00143 -0.00016 2.05838 R11 2.54621 0.00056 -0.00438 0.00331 -0.00107 2.54515 R12 2.54619 0.00056 -0.00435 0.00331 -0.00105 2.54514 R13 2.05859 0.00022 -0.00160 0.00139 -0.00021 2.05838 R14 2.74759 0.00179 0.00320 0.00506 0.00825 2.75585 R15 2.05831 0.00001 -0.00155 0.00060 -0.00095 2.05736 R16 2.05825 0.00003 -0.00154 0.00064 -0.00090 2.05735 A1 2.13449 0.00166 0.00778 0.00820 0.01598 2.15047 A2 2.14094 0.00154 0.00457 0.00974 0.01431 2.15525 A3 2.00775 -0.00319 -0.01235 -0.01794 -0.03029 1.97746 A4 2.14425 -0.00046 -0.00228 0.00160 -0.00069 2.14356 A5 2.09458 0.00009 0.00484 -0.00324 0.00159 2.09617 A6 2.04435 0.00037 -0.00257 0.00165 -0.00091 2.04345 A7 2.14446 -0.00049 -0.00240 0.00148 -0.00092 2.14354 A8 2.04412 0.00041 -0.00238 0.00176 -0.00060 2.04352 A9 2.09460 0.00008 0.00478 -0.00324 0.00153 2.09613 A10 2.14094 0.00154 0.00458 0.00973 0.01431 2.15525 A11 2.13448 0.00166 0.00777 0.00822 0.01599 2.15046 A12 2.00777 -0.00319 -0.01236 -0.01794 -0.03030 1.97747 A13 2.04577 -0.00186 -0.00448 -0.01149 -0.01597 2.02980 A14 2.13073 0.00022 0.00313 -0.00013 0.00300 2.13373 A15 2.10669 0.00164 0.00136 0.01161 0.01297 2.11966 A16 2.13080 0.00022 0.00306 -0.00015 0.00290 2.13370 A17 2.04569 -0.00185 -0.00443 -0.01144 -0.01588 2.02981 A18 2.10670 0.00164 0.00138 0.01160 0.01297 2.11967 A19 2.10821 -0.00061 -0.00064 -0.00157 -0.00223 2.10598 A20 2.11714 0.00142 0.00382 0.00722 0.01105 2.12819 A21 2.05784 -0.00081 -0.00318 -0.00565 -0.00882 2.04902 A22 2.10816 -0.00061 -0.00060 -0.00155 -0.00216 2.10599 A23 2.11719 0.00142 0.00377 0.00720 0.01098 2.12817 A24 2.05784 -0.00081 -0.00317 -0.00565 -0.00882 2.04902 D1 3.14131 0.00001 -0.00010 0.00049 0.00039 -3.14149 D2 -0.00007 0.00000 -0.00006 0.00025 0.00019 0.00012 D3 -0.00017 0.00000 -0.00009 0.00009 0.00000 -0.00017 D4 -3.14155 0.00000 -0.00005 -0.00015 -0.00021 3.14143 D5 0.00033 0.00000 0.00006 -0.00009 -0.00003 0.00030 D6 -3.14119 0.00000 0.00007 -0.00026 -0.00019 -3.14138 D7 -3.14148 0.00000 0.00002 0.00014 0.00017 -3.14131 D8 0.00019 0.00000 0.00003 -0.00003 0.00000 0.00020 D9 -0.00032 0.00000 -0.00001 0.00019 0.00018 -0.00014 D10 3.14132 0.00000 -0.00004 0.00008 0.00004 3.14136 D11 3.14148 0.00000 0.00003 -0.00003 -0.00001 3.14147 D12 -0.00007 0.00000 0.00000 -0.00015 -0.00015 -0.00022 D13 0.00039 0.00000 -0.00089 0.00024 -0.00065 -0.00026 D14 -3.14104 -0.00001 -0.00081 -0.00039 -0.00121 3.14094 D15 -3.14128 0.00000 -0.00090 0.00042 -0.00048 3.14142 D16 0.00048 -0.00001 -0.00083 -0.00022 -0.00104 -0.00056 D17 -0.00025 0.00000 -0.00004 0.00021 0.00017 -0.00009 D18 -3.14154 0.00000 0.00000 -0.00019 -0.00019 3.14145 D19 3.14141 0.00000 -0.00003 0.00004 0.00001 3.14142 D20 0.00012 -0.00001 0.00001 -0.00036 -0.00035 -0.00022 D21 -0.00001 0.00000 -0.00002 0.00015 0.00013 0.00012 D22 3.14157 0.00000 0.00001 0.00015 0.00016 -3.14146 D23 -3.14156 0.00000 -0.00005 0.00004 -0.00002 -3.14158 D24 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00003 D25 0.00018 0.00000 0.00002 -0.00022 -0.00020 -0.00002 D26 -3.14131 -0.00001 0.00007 -0.00036 -0.00029 3.14159 D27 3.14146 0.00000 -0.00002 0.00019 0.00017 -3.14156 D28 -0.00003 0.00000 0.00003 0.00005 0.00008 0.00005 D29 -0.00004 0.00000 0.00001 0.00004 0.00005 0.00001 D30 3.14156 0.00000 -0.00001 0.00004 0.00002 3.14159 D31 3.14145 0.00000 -0.00004 0.00017 0.00013 3.14159 D32 -0.00013 0.00000 -0.00007 0.00017 0.00011 -0.00002 Item Value Threshold Converged? Maximum Force 0.003193 0.000450 NO RMS Force 0.000958 0.000300 NO Maximum Displacement 0.023551 0.001800 NO RMS Displacement 0.008404 0.001200 NO Predicted change in Energy=-2.337042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949197 -0.816828 0.000466 2 6 0 -2.342747 0.381829 0.000449 3 6 0 -3.095079 1.666911 0.000448 4 6 0 -4.437164 1.724798 0.000801 5 1 0 -0.332791 -0.481594 0.000533 6 6 0 -0.870223 0.465838 0.000410 7 6 0 -2.301109 2.909895 0.000147 8 6 0 -0.954298 2.902450 -0.000018 9 6 0 -0.217500 1.643936 0.000121 10 1 0 -2.864256 3.842270 0.000011 11 1 0 -0.373300 3.823170 -0.000246 12 1 0 0.869765 1.699903 -0.000028 13 1 0 -2.410064 -1.752506 0.000563 14 1 0 -4.022119 -0.941924 0.000637 15 1 0 -5.071422 0.850423 0.000874 16 1 0 -4.989187 2.652930 0.001392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343340 0.000000 3 C 2.488020 1.489106 0.000000 4 C 2.945150 2.488000 1.343334 0.000000 5 H 2.637795 2.187561 3.499472 4.659833 0.000000 6 C 2.442820 1.474919 2.528351 3.782599 1.089248 7 C 3.782656 2.528409 1.474922 2.442783 3.921285 8 C 4.220504 2.877728 2.471739 3.676577 3.440643 9 C 3.676620 2.471759 2.877671 4.220440 2.128654 10 H 4.659872 3.499517 2.187570 2.637751 5.010401 11 H 5.307055 3.965041 3.472396 4.573638 4.304955 12 H 4.573665 3.472399 3.964981 5.306988 2.490998 13 H 1.079888 2.135397 3.487358 4.025019 2.435216 14 H 1.080190 2.138367 2.768651 2.698827 3.717935 15 H 2.698807 2.768617 2.138360 1.080191 4.922285 16 H 4.025019 3.487340 2.135387 1.079888 5.613133 6 7 8 9 10 6 C 0.000000 7 C 2.832111 0.000000 8 C 2.438062 1.346832 0.000000 9 C 1.346834 2.438049 1.458331 0.000000 10 H 3.921283 1.089246 2.128662 3.440639 0.000000 11 H 3.393908 2.133195 1.088708 2.184797 2.491030 12 H 2.133184 3.393895 2.184794 1.088704 4.304957 13 H 2.700400 4.663675 4.877281 4.042667 5.613182 14 H 3.451991 4.218813 4.918408 4.600196 4.922312 15 H 4.218765 3.451964 4.600165 4.918356 3.717893 16 H 4.663608 2.700332 4.042597 4.877199 2.435131 11 12 13 14 15 11 H 0.000000 12 H 2.460380 0.000000 13 H 5.936040 4.761975 0.000000 14 H 6.001667 5.559656 1.804374 0.000000 15 H 5.559638 6.001609 3.722643 2.076907 0.000000 16 H 4.761920 5.935956 5.104875 3.722659 1.804382 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.751104 1.472503 0.000097 2 6 0 0.622109 0.744539 0.000079 3 6 0 0.622014 -0.744567 0.000078 4 6 0 1.750927 -1.472647 0.000432 5 1 0 -0.676127 2.505223 0.000163 6 6 0 -0.691064 1.416078 0.000041 7 6 0 -0.691200 -1.416033 -0.000222 8 6 0 -1.849677 -0.729093 -0.000387 9 6 0 -1.849603 0.729238 -0.000248 10 1 0 -0.676337 -2.505178 -0.000358 11 1 0 -2.816274 -1.230069 -0.000615 12 1 0 -2.816144 1.230312 -0.000397 13 1 0 1.758633 2.552365 0.000194 14 1 0 2.740197 1.038331 0.000268 15 1 0 2.740065 -1.038576 0.000505 16 1 0 1.758333 -2.552510 0.001023 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2140666 2.3540929 1.3588353 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6256797815 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000013 0.000079 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873039355198E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057215 0.000294112 0.000020522 2 6 0.000707999 0.001524647 -0.000011099 3 6 0.001670922 -0.000127790 0.000002027 4 6 0.000273381 -0.000095752 0.000025172 5 1 0.000130173 -0.000368264 0.000000903 6 6 -0.001028548 0.000254758 -0.000008816 7 6 -0.000276947 -0.001028199 0.000000502 8 6 -0.000220841 -0.000265615 0.000000568 9 6 -0.000342446 -0.000064869 0.000001665 10 1 -0.000257149 0.000293369 0.000001649 11 1 0.000106237 -0.000100714 -0.000000887 12 1 -0.000033296 0.000142705 0.000002326 13 1 -0.000462647 -0.000008479 -0.000005498 14 1 0.000175857 -0.000400929 -0.000008791 15 1 -0.000264281 0.000350538 -0.000000968 16 1 -0.000235629 -0.000399518 -0.000019275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001670922 RMS 0.000444137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001285558 RMS 0.000305374 Search for a local minimum. Step number 4 out of a maximum of 82 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 DE= -2.60D-04 DEPred=-2.34D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 8.4853D-01 1.9436D-01 Trust test= 1.11D+00 RLast= 6.48D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01798 0.01798 0.01801 0.01802 0.01808 Eigenvalues --- 0.01815 0.01822 0.02032 0.02034 0.02138 Eigenvalues --- 0.02168 0.02213 0.02302 0.09125 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16068 Eigenvalues --- 0.16299 0.22000 0.22614 0.24449 0.25000 Eigenvalues --- 0.27401 0.33646 0.33654 0.33687 0.33759 Eigenvalues --- 0.36929 0.37230 0.37230 0.37264 0.39919 Eigenvalues --- 0.40258 0.42181 0.42942 0.43257 0.47036 Eigenvalues --- 0.48601 0.52462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.19511613D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12248 -0.12248 Iteration 1 RMS(Cart)= 0.00174242 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 0.00021 -0.00019 0.00012 -0.00007 2.53848 R2 2.04069 -0.00022 0.00054 -0.00094 -0.00040 2.04029 R3 2.04126 -0.00013 0.00058 -0.00071 -0.00013 2.04113 R4 2.81400 -0.00129 0.00015 -0.00306 -0.00291 2.81110 R5 2.78719 -0.00114 0.00002 -0.00251 -0.00249 2.78470 R6 2.53853 0.00022 -0.00019 0.00016 -0.00003 2.53850 R7 2.78720 -0.00114 0.00000 -0.00251 -0.00250 2.78470 R8 2.04127 -0.00013 0.00058 -0.00071 -0.00013 2.04113 R9 2.04069 -0.00022 0.00054 -0.00094 -0.00040 2.04029 R10 2.05838 0.00038 -0.00002 0.00116 0.00114 2.05952 R11 2.54515 -0.00027 -0.00013 -0.00070 -0.00084 2.54431 R12 2.54514 -0.00027 -0.00013 -0.00070 -0.00083 2.54432 R13 2.05838 0.00038 -0.00003 0.00116 0.00113 2.05951 R14 2.75585 -0.00030 0.00101 -0.00112 -0.00011 2.75574 R15 2.05736 -0.00003 -0.00012 -0.00011 -0.00023 2.05713 R16 2.05735 -0.00003 -0.00011 -0.00011 -0.00022 2.05713 A1 2.15047 0.00027 0.00196 0.00069 0.00264 2.15312 A2 2.15525 0.00029 0.00175 0.00101 0.00276 2.15801 A3 1.97746 -0.00056 -0.00371 -0.00169 -0.00540 1.97206 A4 2.14356 -0.00034 -0.00008 -0.00111 -0.00119 2.14237 A5 2.09617 0.00002 0.00019 0.00004 0.00023 2.09641 A6 2.04345 0.00032 -0.00011 0.00107 0.00096 2.04441 A7 2.14354 -0.00034 -0.00011 -0.00108 -0.00119 2.14235 A8 2.04352 0.00031 -0.00007 0.00100 0.00092 2.04444 A9 2.09613 0.00003 0.00019 0.00008 0.00027 2.09639 A10 2.15525 0.00029 0.00175 0.00101 0.00276 2.15801 A11 2.15046 0.00027 0.00196 0.00070 0.00265 2.15312 A12 1.97747 -0.00056 -0.00371 -0.00170 -0.00542 1.97205 A13 2.02980 0.00007 -0.00196 0.00145 -0.00050 2.02930 A14 2.13373 -0.00028 0.00037 -0.00141 -0.00105 2.13269 A15 2.11966 0.00021 0.00159 -0.00004 0.00155 2.12120 A16 2.13370 -0.00027 0.00036 -0.00139 -0.00103 2.13267 A17 2.02981 0.00007 -0.00194 0.00144 -0.00050 2.02931 A18 2.11967 0.00021 0.00159 -0.00005 0.00154 2.12121 A19 2.10598 -0.00004 -0.00027 0.00038 0.00010 2.10608 A20 2.12819 0.00017 0.00135 0.00004 0.00140 2.12959 A21 2.04902 -0.00013 -0.00108 -0.00042 -0.00150 2.04752 A22 2.10599 -0.00004 -0.00027 0.00036 0.00010 2.10609 A23 2.12817 0.00017 0.00134 0.00006 0.00140 2.12957 A24 2.04902 -0.00013 -0.00108 -0.00042 -0.00150 2.04752 D1 -3.14149 0.00000 0.00005 -0.00035 -0.00030 3.14140 D2 0.00012 0.00000 0.00002 -0.00029 -0.00027 -0.00015 D3 -0.00017 0.00001 0.00000 0.00044 0.00044 0.00026 D4 3.14143 0.00001 -0.00003 0.00049 0.00046 -3.14129 D5 0.00030 0.00000 0.00000 -0.00007 -0.00007 0.00023 D6 -3.14138 0.00000 -0.00002 0.00009 0.00006 -3.14132 D7 -3.14131 0.00000 0.00002 -0.00012 -0.00010 -3.14141 D8 0.00020 0.00000 0.00000 0.00003 0.00003 0.00023 D9 -0.00014 0.00000 0.00002 -0.00008 -0.00006 -0.00020 D10 3.14136 0.00000 0.00000 0.00004 0.00004 3.14140 D11 3.14147 0.00000 0.00000 -0.00003 -0.00003 3.14144 D12 -0.00022 0.00000 -0.00002 0.00009 0.00007 -0.00016 D13 -0.00026 0.00000 -0.00008 0.00000 -0.00008 -0.00035 D14 3.14094 0.00002 -0.00015 0.00111 0.00096 -3.14129 D15 3.14142 0.00000 -0.00006 -0.00016 -0.00022 3.14120 D16 -0.00056 0.00002 -0.00013 0.00095 0.00082 0.00026 D17 -0.00009 0.00000 0.00002 -0.00011 -0.00009 -0.00018 D18 3.14145 0.00000 -0.00002 0.00000 -0.00002 3.14143 D19 3.14142 0.00000 0.00000 0.00004 0.00004 3.14146 D20 -0.00022 0.00000 -0.00004 0.00015 0.00011 -0.00012 D21 0.00012 0.00000 0.00002 -0.00013 -0.00011 0.00001 D22 -3.14146 0.00000 0.00002 -0.00013 -0.00011 -3.14157 D23 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D24 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D25 -0.00002 0.00000 -0.00002 0.00007 0.00005 0.00003 D26 3.14159 0.00000 -0.00004 0.00008 0.00005 -3.14155 D27 -3.14156 0.00000 0.00002 -0.00005 -0.00003 -3.14158 D28 0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00002 D29 0.00001 0.00000 0.00001 0.00005 0.00006 0.00006 D30 3.14159 0.00000 0.00000 0.00004 0.00005 -3.14155 D31 3.14159 0.00000 0.00002 0.00004 0.00006 -3.14154 D32 -0.00002 0.00000 0.00001 0.00004 0.00005 0.00003 Item Value Threshold Converged? Maximum Force 0.001286 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.007032 0.001800 NO RMS Displacement 0.001744 0.001200 NO Predicted change in Energy=-1.176662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949226 -0.814369 0.000635 2 6 0 -2.341372 0.383537 0.000579 3 6 0 -3.092935 1.667287 0.000656 4 6 0 -4.435074 1.723565 0.001046 5 1 0 -0.333734 -0.482662 0.000478 6 6 0 -0.870086 0.466073 0.000380 7 6 0 -2.300833 2.909892 0.000222 8 6 0 -0.954460 2.902310 -0.000025 9 6 0 -0.217690 1.643846 0.000093 10 1 0 -2.865627 3.841971 0.000127 11 1 0 -0.372146 3.822056 -0.000308 12 1 0 0.869373 1.701436 -0.000078 13 1 0 -2.413785 -1.751919 0.000405 14 1 0 -4.021881 -0.941145 0.000503 15 1 0 -5.070657 0.850239 0.001019 16 1 0 -4.990559 2.649381 0.000828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343304 0.000000 3 C 2.485814 1.487569 0.000000 4 C 2.940894 2.485812 1.343318 0.000000 5 H 2.636442 2.186529 3.497924 4.657083 0.000000 6 C 2.441793 1.473599 2.526653 3.780268 1.089849 7 C 3.780282 2.526680 1.473598 2.441794 3.921594 8 C 4.218151 2.875368 2.469486 3.674795 3.441415 9 C 3.674794 2.469495 2.875341 4.218138 2.129672 10 H 4.657091 3.497943 2.186531 2.636439 5.011280 11 H 5.304505 3.962481 3.470695 4.572860 4.304889 12 H 4.572852 3.470698 3.962456 5.304494 2.493542 13 H 1.079675 2.136684 3.486003 4.020522 2.436724 14 H 1.080121 2.139834 2.768909 2.696555 3.716535 15 H 2.696552 2.768900 2.139848 1.080121 4.920880 16 H 4.020523 3.486006 2.136699 1.079675 5.612104 6 7 8 9 10 6 C 0.000000 7 C 2.831835 0.000000 8 C 2.437698 1.346395 0.000000 9 C 1.346392 2.437695 1.458274 0.000000 10 H 3.921590 1.089846 2.129677 3.441413 0.000000 11 H 3.392722 2.133513 1.088586 2.183679 2.493560 12 H 2.133504 3.392724 2.183682 1.088587 4.304894 13 H 2.702313 4.663179 4.877651 4.044015 5.612109 14 H 3.451676 4.218114 4.917440 4.599353 4.920886 15 H 4.218101 3.451679 4.599356 4.917428 3.716533 16 H 4.663167 2.702312 4.044017 4.877641 2.436721 11 12 13 14 15 11 H 0.000000 12 H 2.457315 0.000000 13 H 5.936117 4.764954 0.000000 14 H 6.000720 5.559460 1.800924 0.000000 15 H 5.559469 6.000707 3.718897 2.075810 0.000000 16 H 4.764966 5.936110 5.100118 3.718899 1.800924 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750418 1.470429 -0.000124 2 6 0 0.620616 0.743783 0.000034 3 6 0 0.620585 -0.743786 0.000071 4 6 0 1.750383 -1.470464 0.000207 5 1 0 -0.674279 2.505645 0.000248 6 6 0 -0.690767 1.415920 0.000124 7 6 0 -0.690802 -1.415914 -0.000112 8 6 0 -1.848858 -0.729120 -0.000101 9 6 0 -1.848835 0.729154 0.000057 10 1 0 -0.674330 -2.505636 -0.000240 11 1 0 -2.816078 -1.228624 -0.000198 12 1 0 -2.816040 1.228691 0.000099 13 1 0 1.762040 2.550041 -0.000326 14 1 0 2.740144 1.037878 -0.000471 15 1 0 2.740119 -1.037933 -0.000012 16 1 0 1.761985 -2.550077 -0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2185304 2.3558437 1.3602163 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6742985661 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000084 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872914709925E-01 A.U. after 9 cycles NFock= 8 Conv=0.86D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136742 -0.000295673 -0.000031319 2 6 0.000192778 0.000433209 0.000006440 3 6 0.000447959 -0.000043037 0.000002889 4 6 -0.000309898 0.000025074 -0.000045447 5 1 0.000136382 -0.000064263 -0.000000441 6 6 -0.000333489 -0.000398536 0.000004729 7 6 -0.000504770 -0.000100004 0.000006245 8 6 0.000334469 -0.000043308 0.000000549 9 6 0.000127912 0.000315377 -0.000001251 10 1 0.000010225 0.000151095 0.000000470 11 1 0.000037591 0.000050323 -0.000001199 12 1 0.000062155 0.000008931 0.000000416 13 1 -0.000101696 0.000042101 0.000010512 14 1 0.000076102 -0.000075045 0.000012859 15 1 -0.000027100 0.000103639 0.000018705 16 1 -0.000011878 -0.000109882 0.000015845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504770 RMS 0.000176739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383446 RMS 0.000099702 Search for a local minimum. Step number 5 out of a maximum of 82 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= -1.25D-05 DEPred=-1.18D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.4991D-02 Trust test= 1.06D+00 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01798 0.01798 0.01801 0.01807 0.01809 Eigenvalues --- 0.01815 0.01822 0.02032 0.02035 0.02139 Eigenvalues --- 0.02168 0.02214 0.02302 0.08608 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16322 0.21842 0.22000 0.24449 0.25000 Eigenvalues --- 0.27616 0.32528 0.33646 0.33687 0.33714 Eigenvalues --- 0.35590 0.37230 0.37230 0.37242 0.39918 Eigenvalues --- 0.39922 0.41290 0.42183 0.44011 0.48599 Eigenvalues --- 0.50260 0.57287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.19780799D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04589 -0.03877 -0.00712 Iteration 1 RMS(Cart)= 0.00047211 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53848 0.00037 -0.00001 0.00090 0.00089 2.53936 R2 2.04029 -0.00009 0.00001 -0.00031 -0.00029 2.04000 R3 2.04113 -0.00007 0.00003 -0.00024 -0.00022 2.04092 R4 2.81110 0.00003 -0.00012 -0.00008 -0.00020 2.81089 R5 2.78470 -0.00002 -0.00011 -0.00015 -0.00027 2.78443 R6 2.53850 0.00035 -0.00001 0.00086 0.00085 2.53935 R7 2.78470 -0.00002 -0.00011 -0.00016 -0.00027 2.78443 R8 2.04113 -0.00007 0.00003 -0.00025 -0.00022 2.04091 R9 2.04029 -0.00009 0.00001 -0.00031 -0.00030 2.03999 R10 2.05952 0.00012 0.00005 0.00042 0.00047 2.05998 R11 2.54431 0.00038 -0.00005 0.00077 0.00073 2.54504 R12 2.54432 0.00038 -0.00005 0.00077 0.00072 2.54504 R13 2.05951 0.00012 0.00005 0.00042 0.00047 2.05998 R14 2.75574 0.00002 0.00005 -0.00003 0.00002 2.75576 R15 2.05713 0.00006 -0.00002 0.00019 0.00017 2.05730 R16 2.05713 0.00006 -0.00002 0.00019 0.00017 2.05731 A1 2.15312 0.00003 0.00024 0.00014 0.00038 2.15349 A2 2.15801 0.00007 0.00023 0.00038 0.00061 2.15863 A3 1.97206 -0.00010 -0.00046 -0.00053 -0.00099 1.97107 A4 2.14237 -0.00002 -0.00006 -0.00006 -0.00012 2.14225 A5 2.09641 -0.00006 0.00002 -0.00024 -0.00022 2.09619 A6 2.04441 0.00008 0.00004 0.00030 0.00034 2.04475 A7 2.14235 -0.00002 -0.00006 -0.00005 -0.00011 2.14224 A8 2.04444 0.00008 0.00004 0.00028 0.00032 2.04476 A9 2.09639 -0.00006 0.00002 -0.00023 -0.00021 2.09618 A10 2.15801 0.00007 0.00023 0.00038 0.00061 2.15862 A11 2.15312 0.00003 0.00024 0.00014 0.00037 2.15349 A12 1.97205 -0.00010 -0.00046 -0.00052 -0.00099 1.97107 A13 2.02930 0.00013 -0.00014 0.00091 0.00078 2.03007 A14 2.13269 -0.00008 -0.00003 -0.00041 -0.00043 2.13225 A15 2.12120 -0.00005 0.00016 -0.00050 -0.00034 2.12086 A16 2.13267 -0.00007 -0.00003 -0.00040 -0.00042 2.13225 A17 2.02931 0.00013 -0.00014 0.00091 0.00077 2.03007 A18 2.12121 -0.00005 0.00016 -0.00051 -0.00035 2.12086 A19 2.10608 0.00000 -0.00001 0.00011 0.00010 2.10618 A20 2.12959 0.00001 0.00014 -0.00009 0.00006 2.12964 A21 2.04752 0.00000 -0.00013 -0.00003 -0.00016 2.04736 A22 2.10609 0.00000 -0.00001 0.00011 0.00009 2.10618 A23 2.12957 0.00001 0.00014 -0.00008 0.00007 2.12964 A24 2.04752 0.00000 -0.00013 -0.00003 -0.00016 2.04736 D1 3.14140 0.00001 -0.00001 0.00054 0.00053 -3.14126 D2 -0.00015 0.00001 -0.00001 0.00046 0.00044 0.00030 D3 0.00026 -0.00001 0.00002 -0.00057 -0.00055 -0.00028 D4 -3.14129 -0.00001 0.00002 -0.00065 -0.00063 3.14127 D5 0.00023 0.00000 0.00000 0.00004 0.00004 0.00027 D6 -3.14132 0.00000 0.00000 -0.00012 -0.00012 -3.14144 D7 -3.14141 0.00000 0.00000 0.00012 0.00012 -3.14129 D8 0.00023 0.00000 0.00000 -0.00004 -0.00004 0.00019 D9 -0.00020 0.00000 0.00000 0.00007 0.00007 -0.00013 D10 3.14140 0.00000 0.00000 0.00006 0.00006 3.14145 D11 3.14144 0.00000 0.00000 0.00000 -0.00001 3.14143 D12 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00018 D13 -0.00035 0.00001 -0.00001 0.00081 0.00080 0.00045 D14 -3.14129 -0.00002 0.00004 -0.00082 -0.00079 3.14111 D15 3.14120 0.00002 -0.00001 0.00098 0.00097 -3.14102 D16 0.00026 -0.00001 0.00003 -0.00065 -0.00062 -0.00036 D17 -0.00018 0.00000 0.00000 0.00008 0.00008 -0.00010 D18 3.14143 0.00000 0.00000 0.00006 0.00006 3.14149 D19 3.14146 0.00000 0.00000 -0.00008 -0.00008 3.14138 D20 -0.00012 0.00000 0.00000 -0.00010 -0.00009 -0.00021 D21 0.00001 0.00000 0.00000 0.00005 0.00004 0.00005 D22 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D23 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D24 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D25 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D26 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D27 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14156 D28 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D29 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00006 D30 -3.14155 0.00000 0.00000 0.00003 0.00003 -3.14152 D31 -3.14154 0.00000 0.00000 -0.00002 -0.00001 -3.14156 D32 0.00003 0.00000 0.00000 0.00002 0.00002 0.00006 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.001322 0.001800 YES RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-1.099177D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0004 ! ! R2 R(1,13) 1.0797 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.0801 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4876 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4736 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0003 ! ! R7 R(3,7) 1.4736 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0801 -DE/DX = -0.0001 ! ! R9 R(4,16) 1.0797 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.0898 -DE/DX = 0.0001 ! ! R11 R(6,9) 1.3464 -DE/DX = 0.0004 ! ! R12 R(7,8) 1.3464 -DE/DX = 0.0004 ! ! R13 R(7,10) 1.0898 -DE/DX = 0.0001 ! ! R14 R(8,9) 1.4583 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0886 -DE/DX = 0.0001 ! ! R16 R(9,12) 1.0886 -DE/DX = 0.0001 ! ! A1 A(2,1,13) 123.3644 -DE/DX = 0.0 ! ! A2 A(2,1,14) 123.645 -DE/DX = 0.0001 ! ! A3 A(13,1,14) 112.9905 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 122.7488 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.1154 -DE/DX = -0.0001 ! ! A6 A(3,2,6) 117.1358 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 122.7476 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1378 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 120.1145 -DE/DX = -0.0001 ! ! A10 A(3,4,15) 123.645 -DE/DX = 0.0001 ! ! A11 A(3,4,16) 123.3646 -DE/DX = 0.0 ! ! A12 A(15,4,16) 112.9904 -DE/DX = -0.0001 ! ! A13 A(2,6,5) 116.2702 -DE/DX = 0.0001 ! ! A14 A(2,6,9) 122.1939 -DE/DX = -0.0001 ! ! A15 A(5,6,9) 121.5359 -DE/DX = -0.0001 ! ! A16 A(3,7,8) 122.193 -DE/DX = -0.0001 ! ! A17 A(3,7,10) 116.2706 -DE/DX = 0.0001 ! ! A18 A(8,7,10) 121.5364 -DE/DX = -0.0001 ! ! A19 A(7,8,9) 120.6695 -DE/DX = 0.0 ! ! A20 A(7,8,11) 122.0163 -DE/DX = 0.0 ! ! A21 A(9,8,11) 117.3142 -DE/DX = 0.0 ! ! A22 A(6,9,8) 120.67 -DE/DX = 0.0 ! ! A23 A(6,9,12) 122.0157 -DE/DX = 0.0 ! ! A24 A(8,9,12) 117.3144 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -180.0111 -DE/DX = 0.0 ! ! D2 D(13,1,2,6) -0.0085 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 0.015 -DE/DX = 0.0 ! ! D4 D(14,1,2,6) 180.0176 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0131 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -179.9842 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -179.9894 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 0.0133 -DE/DX = 0.0 ! ! D9 D(1,2,6,5) -0.0114 -DE/DX = 0.0 ! ! D10 D(1,2,6,9) 179.9887 -DE/DX = 0.0 ! ! D11 D(3,2,6,5) 179.9911 -DE/DX = 0.0 ! ! D12 D(3,2,6,9) -0.0089 -DE/DX = 0.0 ! ! D13 D(2,3,4,15) -0.0199 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 180.0176 -DE/DX = 0.0 ! ! D15 D(7,3,4,15) -180.0227 -DE/DX = 0.0 ! ! D16 D(7,3,4,16) 0.0148 -DE/DX = 0.0 ! ! D17 D(2,3,7,8) -0.0102 -DE/DX = 0.0 ! ! D18 D(2,3,7,10) 179.9908 -DE/DX = 0.0 ! ! D19 D(4,3,7,8) 179.9924 -DE/DX = 0.0 ! ! D20 D(4,3,7,10) -0.0066 -DE/DX = 0.0 ! ! D21 D(2,6,9,8) 0.0004 -DE/DX = 0.0 ! ! D22 D(2,6,9,12) -179.9985 -DE/DX = 0.0 ! ! D23 D(5,6,9,8) -179.9996 -DE/DX = 0.0 ! ! D24 D(5,6,9,12) 0.0016 -DE/DX = 0.0 ! ! D25 D(3,7,8,9) 0.0018 -DE/DX = 0.0 ! ! D26 D(3,7,8,11) 180.0024 -DE/DX = 0.0 ! ! D27 D(10,7,8,9) 180.0007 -DE/DX = 0.0 ! ! D28 D(10,7,8,11) 0.0013 -DE/DX = 0.0 ! ! D29 D(7,8,9,6) 0.0035 -DE/DX = 0.0 ! ! D30 D(7,8,9,12) -179.9976 -DE/DX = 0.0 ! ! D31 D(11,8,9,6) -179.9971 -DE/DX = 0.0 ! ! D32 D(11,8,9,12) 0.0018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949226 -0.814369 0.000635 2 6 0 -2.341372 0.383537 0.000579 3 6 0 -3.092935 1.667287 0.000656 4 6 0 -4.435074 1.723565 0.001046 5 1 0 -0.333734 -0.482662 0.000478 6 6 0 -0.870086 0.466073 0.000380 7 6 0 -2.300833 2.909892 0.000222 8 6 0 -0.954460 2.902310 -0.000025 9 6 0 -0.217690 1.643846 0.000093 10 1 0 -2.865627 3.841971 0.000127 11 1 0 -0.372146 3.822056 -0.000308 12 1 0 0.869373 1.701436 -0.000078 13 1 0 -2.413785 -1.751919 0.000405 14 1 0 -4.021881 -0.941145 0.000503 15 1 0 -5.070657 0.850239 0.001019 16 1 0 -4.990559 2.649381 0.000828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343304 0.000000 3 C 2.485814 1.487569 0.000000 4 C 2.940894 2.485812 1.343318 0.000000 5 H 2.636442 2.186529 3.497924 4.657083 0.000000 6 C 2.441793 1.473599 2.526653 3.780268 1.089849 7 C 3.780282 2.526680 1.473598 2.441794 3.921594 8 C 4.218151 2.875368 2.469486 3.674795 3.441415 9 C 3.674794 2.469495 2.875341 4.218138 2.129672 10 H 4.657091 3.497943 2.186531 2.636439 5.011280 11 H 5.304505 3.962481 3.470695 4.572860 4.304889 12 H 4.572852 3.470698 3.962456 5.304494 2.493542 13 H 1.079675 2.136684 3.486003 4.020522 2.436724 14 H 1.080121 2.139834 2.768909 2.696555 3.716535 15 H 2.696552 2.768900 2.139848 1.080121 4.920880 16 H 4.020523 3.486006 2.136699 1.079675 5.612104 6 7 8 9 10 6 C 0.000000 7 C 2.831835 0.000000 8 C 2.437698 1.346395 0.000000 9 C 1.346392 2.437695 1.458274 0.000000 10 H 3.921590 1.089846 2.129677 3.441413 0.000000 11 H 3.392722 2.133513 1.088586 2.183679 2.493560 12 H 2.133504 3.392724 2.183682 1.088587 4.304894 13 H 2.702313 4.663179 4.877651 4.044015 5.612109 14 H 3.451676 4.218114 4.917440 4.599353 4.920886 15 H 4.218101 3.451679 4.599356 4.917428 3.716533 16 H 4.663167 2.702312 4.044017 4.877641 2.436721 11 12 13 14 15 11 H 0.000000 12 H 2.457315 0.000000 13 H 5.936117 4.764954 0.000000 14 H 6.000720 5.559460 1.800924 0.000000 15 H 5.559469 6.000707 3.718897 2.075810 0.000000 16 H 4.764966 5.936110 5.100118 3.718899 1.800924 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750418 1.470429 -0.000124 2 6 0 0.620616 0.743783 0.000034 3 6 0 0.620585 -0.743786 0.000071 4 6 0 1.750383 -1.470464 0.000207 5 1 0 -0.674279 2.505645 0.000248 6 6 0 -0.690767 1.415920 0.000124 7 6 0 -0.690802 -1.415914 -0.000112 8 6 0 -1.848858 -0.729120 -0.000101 9 6 0 -1.848835 0.729154 0.000057 10 1 0 -0.674330 -2.505636 -0.000240 11 1 0 -2.816078 -1.228624 -0.000198 12 1 0 -2.816040 1.228691 0.000099 13 1 0 1.762040 2.550041 -0.000326 14 1 0 2.740144 1.037878 -0.000471 15 1 0 2.740119 -1.037933 -0.000012 16 1 0 1.761985 -2.550077 -0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2185304 2.3558437 1.3602163 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08643 -1.00955 -0.98699 -0.89965 -0.83293 Alpha occ. eigenvalues -- -0.76412 -0.71653 -0.62564 -0.60225 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52048 -0.50338 -0.48953 -0.48383 Alpha occ. eigenvalues -- -0.44509 -0.42327 -0.39643 -0.39497 -0.31580 Alpha virt. eigenvalues -- -0.02495 0.04204 0.04233 0.09831 0.14370 Alpha virt. eigenvalues -- 0.14639 0.15756 0.17104 0.19254 0.20055 Alpha virt. eigenvalues -- 0.20140 0.21491 0.21794 0.22057 0.22229 Alpha virt. eigenvalues -- 0.22517 0.22717 0.23028 0.23120 0.24281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.366063 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937969 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937974 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.366060 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849306 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169433 7 C 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 C 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 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169428 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.138091 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.138089 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849306 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853861 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853861 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843535 0.000000 0.000000 0.000000 14 H 0.000000 0.841744 0.000000 0.000000 15 H 0.000000 0.000000 0.841745 0.000000 16 H 0.000000 0.000000 0.000000 0.843536 Mulliken charges: 1 1 C -0.366063 2 C 0.062031 3 C 0.062026 4 C -0.366060 5 H 0.150694 6 C -0.169433 7 C -0.169428 8 C -0.138091 9 C -0.138089 10 H 0.150694 11 H 0.146139 12 H 0.146139 13 H 0.156465 14 H 0.158256 15 H 0.158255 16 H 0.156464 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051342 2 C 0.062031 3 C 0.062026 4 C -0.051341 6 C -0.018739 7 C -0.018734 8 C 0.008049 9 C 0.008050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2462 Y= 0.0000 Z= -0.0010 Tot= 0.2462 N-N= 1.866742985661D+02 E-N=-3.231434872854D+02 KE=-2.480893133205D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8|KK3015|20-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,-2.9492257735,-0.8143689992,0.000634752|C,-2. 3413720764,0.3835374642,0.0005794073|C,-3.0929354764,1.667287393,0.000 6564818|C,-4.4350742967,1.7235649354,0.0010456088|H,-0.3337342723,-0.4 826616973,0.000478014|C,-0.87008616,0.466073013,0.0003797593|C,-2.3008 331443,2.9098919455,0.0002216668|C,-0.9544595671,2.902310392,-0.000024 9081|C,-0.21768972,1.6438462017,0.0000929932|H,-2.8656267599,3.8419713 563,0.0001269152|H,-0.3721463625,3.8220556749,-0.0003078721|H,0.869373 1953,1.701435926,-0.0000780447|H,-2.4137849242,-1.7519191011,0.0004053 8|H,-4.0218806247,-0.9411446353,0.0005031444|H,-5.0706565725,0.8502394 822,0.0010186227|H,-4.9905587249,2.6493810886,0.0008279894||Version=EM 64W-G09RevD.01|State=1-A|HF=0.0872915|RMSD=8.629e-009|RMSF=1.767e-004| Dipole=0.0835827,0.0489354,-0.0003987|PG=C01 [X(C8H8)]||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 13:51:56 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9492257735,-0.8143689992,0.000634752 C,0,-2.3413720764,0.3835374642,0.0005794073 C,0,-3.0929354764,1.667287393,0.0006564818 C,0,-4.4350742967,1.7235649354,0.0010456088 H,0,-0.3337342723,-0.4826616973,0.000478014 C,0,-0.87008616,0.466073013,0.0003797593 C,0,-2.3008331443,2.9098919455,0.0002216668 C,0,-0.9544595671,2.902310392,-0.0000249081 C,0,-0.21768972,1.6438462017,0.0000929932 H,0,-2.8656267599,3.8419713563,0.0001269152 H,0,-0.3721463625,3.8220556749,-0.0003078721 H,0,0.8693731953,1.701435926,-0.0000780447 H,0,-2.4137849242,-1.7519191011,0.00040538 H,0,-4.0218806247,-0.9411446353,0.0005031444 H,0,-5.0706565725,0.8502394822,0.0010186227 H,0,-4.9905587249,2.6493810886,0.0008279894 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0797 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0801 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4876 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4736 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4736 calculate D2E/DX2 analytically ! ! R8 R(4,15) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0797 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0898 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.3464 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3464 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0898 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4583 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 123.3644 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 123.645 calculate D2E/DX2 analytically ! ! A3 A(13,1,14) 112.9905 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.7488 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1154 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 117.1358 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.7476 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.1378 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.1145 calculate D2E/DX2 analytically ! ! A10 A(3,4,15) 123.645 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 123.3646 calculate D2E/DX2 analytically ! ! A12 A(15,4,16) 112.9904 calculate D2E/DX2 analytically ! ! A13 A(2,6,5) 116.2702 calculate D2E/DX2 analytically ! ! A14 A(2,6,9) 122.1939 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 121.5359 calculate D2E/DX2 analytically ! ! A16 A(3,7,8) 122.193 calculate D2E/DX2 analytically ! ! A17 A(3,7,10) 116.2706 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 121.5364 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 120.6695 calculate D2E/DX2 analytically ! ! A20 A(7,8,11) 122.0163 calculate D2E/DX2 analytically ! ! A21 A(9,8,11) 117.3142 calculate D2E/DX2 analytically ! ! A22 A(6,9,8) 120.67 calculate D2E/DX2 analytically ! ! A23 A(6,9,12) 122.0157 calculate D2E/DX2 analytically ! ! A24 A(8,9,12) 117.3144 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 179.9889 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,6) -0.0085 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 0.015 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,6) -179.9824 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.0131 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) -179.9842 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) -179.9894 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) 0.0133 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,5) -0.0114 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,9) 179.9887 calculate D2E/DX2 analytically ! ! D11 D(3,2,6,5) 179.9911 calculate D2E/DX2 analytically ! ! D12 D(3,2,6,9) -0.0089 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,15) -0.0199 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) -179.9824 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,15) 179.9773 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,16) 0.0148 calculate D2E/DX2 analytically ! ! D17 D(2,3,7,8) -0.0102 calculate D2E/DX2 analytically ! ! D18 D(2,3,7,10) 179.9908 calculate D2E/DX2 analytically ! ! D19 D(4,3,7,8) 179.9924 calculate D2E/DX2 analytically ! ! D20 D(4,3,7,10) -0.0066 calculate D2E/DX2 analytically ! ! D21 D(2,6,9,8) 0.0004 calculate D2E/DX2 analytically ! ! D22 D(2,6,9,12) -179.9985 calculate D2E/DX2 analytically ! ! D23 D(5,6,9,8) -179.9996 calculate D2E/DX2 analytically ! ! D24 D(5,6,9,12) 0.0016 calculate D2E/DX2 analytically ! ! D25 D(3,7,8,9) 0.0018 calculate D2E/DX2 analytically ! ! D26 D(3,7,8,11) -179.9976 calculate D2E/DX2 analytically ! ! D27 D(10,7,8,9) -179.9993 calculate D2E/DX2 analytically ! ! D28 D(10,7,8,11) 0.0013 calculate D2E/DX2 analytically ! ! D29 D(7,8,9,6) 0.0035 calculate D2E/DX2 analytically ! ! D30 D(7,8,9,12) -179.9976 calculate D2E/DX2 analytically ! ! D31 D(11,8,9,6) -179.9971 calculate D2E/DX2 analytically ! ! D32 D(11,8,9,12) 0.0018 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 -2.949226 -0.814369 0.000635 2 6 0 -2.341372 0.383537 0.000579 3 6 0 -3.092935 1.667287 0.000656 4 6 0 -4.435074 1.723565 0.001046 5 1 0 -0.333734 -0.482662 0.000478 6 6 0 -0.870086 0.466073 0.000380 7 6 0 -2.300833 2.909892 0.000222 8 6 0 -0.954460 2.902310 -0.000025 9 6 0 -0.217690 1.643846 0.000093 10 1 0 -2.865627 3.841971 0.000127 11 1 0 -0.372146 3.822056 -0.000308 12 1 0 0.869373 1.701436 -0.000078 13 1 0 -2.413785 -1.751919 0.000405 14 1 0 -4.021881 -0.941145 0.000503 15 1 0 -5.070657 0.850239 0.001019 16 1 0 -4.990559 2.649381 0.000828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343304 0.000000 3 C 2.485814 1.487569 0.000000 4 C 2.940894 2.485812 1.343318 0.000000 5 H 2.636442 2.186529 3.497924 4.657083 0.000000 6 C 2.441793 1.473599 2.526653 3.780268 1.089849 7 C 3.780282 2.526680 1.473598 2.441794 3.921594 8 C 4.218151 2.875368 2.469486 3.674795 3.441415 9 C 3.674794 2.469495 2.875341 4.218138 2.129672 10 H 4.657091 3.497943 2.186531 2.636439 5.011280 11 H 5.304505 3.962481 3.470695 4.572860 4.304889 12 H 4.572852 3.470698 3.962456 5.304494 2.493542 13 H 1.079675 2.136684 3.486003 4.020522 2.436724 14 H 1.080121 2.139834 2.768909 2.696555 3.716535 15 H 2.696552 2.768900 2.139848 1.080121 4.920880 16 H 4.020523 3.486006 2.136699 1.079675 5.612104 6 7 8 9 10 6 C 0.000000 7 C 2.831835 0.000000 8 C 2.437698 1.346395 0.000000 9 C 1.346392 2.437695 1.458274 0.000000 10 H 3.921590 1.089846 2.129677 3.441413 0.000000 11 H 3.392722 2.133513 1.088586 2.183679 2.493560 12 H 2.133504 3.392724 2.183682 1.088587 4.304894 13 H 2.702313 4.663179 4.877651 4.044015 5.612109 14 H 3.451676 4.218114 4.917440 4.599353 4.920886 15 H 4.218101 3.451679 4.599356 4.917428 3.716533 16 H 4.663167 2.702312 4.044017 4.877641 2.436721 11 12 13 14 15 11 H 0.000000 12 H 2.457315 0.000000 13 H 5.936117 4.764954 0.000000 14 H 6.000720 5.559460 1.800924 0.000000 15 H 5.559469 6.000707 3.718897 2.075810 0.000000 16 H 4.764966 5.936110 5.100118 3.718899 1.800924 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750418 1.470429 -0.000124 2 6 0 0.620616 0.743783 0.000034 3 6 0 0.620585 -0.743786 0.000071 4 6 0 1.750383 -1.470464 0.000207 5 1 0 -0.674279 2.505645 0.000248 6 6 0 -0.690767 1.415920 0.000124 7 6 0 -0.690802 -1.415914 -0.000112 8 6 0 -1.848858 -0.729120 -0.000101 9 6 0 -1.848835 0.729154 0.000057 10 1 0 -0.674330 -2.505636 -0.000240 11 1 0 -2.816078 -1.228624 -0.000198 12 1 0 -2.816040 1.228691 0.000099 13 1 0 1.762040 2.550041 -0.000326 14 1 0 2.740144 1.037878 -0.000471 15 1 0 2.740119 -1.037933 -0.000012 16 1 0 1.761985 -2.550077 -0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2185304 2.3558437 1.3602163 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6742985661 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872914709932E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=4.98D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.19D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.88D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.46D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.90D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.74D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.03 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08643 -1.00955 -0.98699 -0.89965 -0.83293 Alpha occ. eigenvalues -- -0.76412 -0.71653 -0.62564 -0.60225 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52048 -0.50338 -0.48953 -0.48383 Alpha occ. eigenvalues -- -0.44509 -0.42327 -0.39643 -0.39497 -0.31580 Alpha virt. eigenvalues -- -0.02495 0.04204 0.04233 0.09831 0.14370 Alpha virt. eigenvalues -- 0.14639 0.15756 0.17104 0.19254 0.20055 Alpha virt. eigenvalues -- 0.20140 0.21491 0.21794 0.22057 0.22229 Alpha virt. eigenvalues -- 0.22517 0.22717 0.23028 0.23120 0.24281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.366063 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937969 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937974 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.366060 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849306 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169433 7 C 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 C 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 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169429 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.138090 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.138089 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849306 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853861 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853861 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843535 0.000000 0.000000 0.000000 14 H 0.000000 0.841744 0.000000 0.000000 15 H 0.000000 0.000000 0.841745 0.000000 16 H 0.000000 0.000000 0.000000 0.843536 Mulliken charges: 1 1 C -0.366063 2 C 0.062031 3 C 0.062026 4 C -0.366060 5 H 0.150694 6 C -0.169433 7 C -0.169429 8 C -0.138090 9 C -0.138089 10 H 0.150694 11 H 0.146139 12 H 0.146139 13 H 0.156465 14 H 0.158256 15 H 0.158255 16 H 0.156464 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051342 2 C 0.062031 3 C 0.062026 4 C -0.051341 6 C -0.018739 7 C -0.018734 8 C 0.008049 9 C 0.008050 APT charges: 1 1 C -0.463427 2 C 0.072405 3 C 0.072387 4 C -0.463418 5 H 0.172766 6 C -0.193699 7 C -0.193693 8 C -0.153139 9 C -0.153131 10 H 0.172766 11 H 0.178374 12 H 0.178373 13 H 0.221122 14 H 0.165573 15 H 0.165572 16 H 0.221120 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.076731 2 C 0.072405 3 C 0.072387 4 C -0.076725 6 C -0.020933 7 C -0.020926 8 C 0.025236 9 C 0.025242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2462 Y= 0.0000 Z= -0.0010 Tot= 0.2462 N-N= 1.866742985661D+02 E-N=-3.231434872857D+02 KE=-2.480893132911D+01 Exact polarizability: 107.264 -0.001 101.799 0.002 -0.004 13.020 Approx polarizability: 84.716 -0.001 65.423 0.002 -0.001 8.421 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.1229 -8.9158 -8.8356 -8.0309 -0.0031 0.0437 Low frequencies --- 0.0441 193.0880 337.0281 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.6894327 2.6573893 10.8168338 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 -- -12.1120 193.0879 337.0281 Red. masses -- 3.1287 3.1731 2.5174 Frc consts -- 0.0003 0.0697 0.1685 IR Inten -- 0.0000 0.8112 0.0695 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 5 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 -0.03 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 7 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 0.03 0.00 8 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 9 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 10 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 0.03 0.00 11 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 12 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 0.01 0.00 13 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 14 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 0.49 0.00 15 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 385.9103 410.6827 419.7469 Red. masses -- 2.0974 2.2836 2.9242 Frc consts -- 0.1840 0.2269 0.3035 IR Inten -- 0.0000 9.4317 2.0877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 4 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 5 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 7 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 8 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 9 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 10 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.00 11 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 12 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 13 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 14 1 0.00 0.00 -0.30 0.00 0.00 0.12 0.06 -0.32 0.00 15 1 0.00 0.00 0.30 0.00 0.00 0.12 -0.06 -0.32 0.00 16 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5354 553.8603 577.2465 Red. masses -- 4.7307 6.8543 1.0709 Frc consts -- 0.6250 1.2388 0.2103 IR Inten -- 0.4023 0.8627 12.3142 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 2 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 3 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 4 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 5 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 6 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 7 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 8 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 9 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 10 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 0.25 11 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 12 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 13 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.44 14 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 15 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 16 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.44 10 11 12 A A A Frequencies -- 595.8392 707.5694 805.1328 Red. masses -- 1.1193 2.6528 1.2637 Frc consts -- 0.2341 0.7825 0.4827 IR Inten -- 0.0000 0.0000 72.9408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 3 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 6 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 7 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 8 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 9 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 10 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 11 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 12 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 13 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 14 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 15 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 16 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.5284 836.6229 895.4010 Red. masses -- 6.0029 3.4582 1.5270 Frc consts -- 2.3639 1.4262 0.7213 IR Inten -- 1.9263 0.7586 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 2 6 0.13 -0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 3 6 -0.13 -0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 4 6 -0.15 0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 5 1 0.09 -0.21 0.00 -0.26 0.15 0.00 0.00 0.00 0.56 6 6 -0.07 -0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 7 6 0.07 -0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 8 6 0.31 0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 9 6 -0.31 0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 10 1 -0.09 -0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 -0.56 11 1 0.34 0.05 0.00 -0.14 0.11 0.00 0.00 0.00 -0.39 12 1 -0.34 0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 0.39 13 1 0.02 0.07 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 14 1 0.22 0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 15 1 -0.22 0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 16 1 -0.02 0.07 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.8039 954.4939 958.5336 Red. masses -- 1.5667 1.5646 1.4498 Frc consts -- 0.8363 0.8399 0.7848 IR Inten -- 5.9102 2.6655 0.0372 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 2 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 3 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.09 0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 5 1 -0.05 0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 6 6 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 7 6 -0.05 -0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 8 6 -0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 9 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 10 1 -0.05 -0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 11 1 -0.08 0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 12 1 -0.08 -0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 13 1 -0.43 -0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 14 1 0.27 0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 15 1 0.27 -0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 -0.43 0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.4634 1029.5253 1037.1133 Red. masses -- 1.6677 1.3920 1.3610 Frc consts -- 0.9504 0.8693 0.8625 IR Inten -- 0.0000 0.0000 187.9602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.12 2 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 3 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 4 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.12 5 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 6 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 8 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 -0.07 11 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 0.01 12 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 13 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 14 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 15 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.0751 1163.4275 1194.3235 Red. masses -- 1.8782 1.4192 1.0641 Frc consts -- 1.3367 1.1318 0.8943 IR Inten -- 3.3556 16.1996 3.3957 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 2 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 3 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 5 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 6 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 7 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 8 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 6 0.09 -0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 11 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 12 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 13 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 14 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 15 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 16 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0794 1314.9782 1330.2729 Red. masses -- 1.3566 1.2543 1.1730 Frc consts -- 1.2852 1.2779 1.2230 IR Inten -- 0.0127 7.3400 33.0796 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 2 6 -0.07 0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 3 6 0.07 0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 4 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 5 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 6 6 0.01 -0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 7 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 8 6 0.00 -0.02 0.00 -0.02 0.05 0.00 0.02 0.05 0.00 9 6 0.00 -0.02 0.00 0.02 0.05 0.00 0.02 -0.05 0.00 10 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 11 1 0.00 -0.04 0.00 0.17 -0.34 0.00 0.06 -0.04 0.00 12 1 0.00 -0.04 0.00 -0.17 -0.34 0.00 0.06 0.04 0.00 13 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 14 1 0.04 0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 15 1 -0.04 0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 16 1 0.14 -0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.5772 1378.0985 1414.3641 Red. masses -- 1.5074 1.7689 6.0042 Frc consts -- 1.6296 1.9793 7.0766 IR Inten -- 2.1289 4.0936 23.3445 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 2 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 3 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 4 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 5 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 6 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 7 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 8 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 9 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 10 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 11 1 -0.15 0.31 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 12 1 0.15 0.31 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 13 1 -0.35 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 14 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 15 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 0.35 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1717.3106 1749.7935 1750.0123 Red. masses -- 10.1030 9.7290 9.4745 Frc consts -- 17.5548 17.5506 17.0957 IR Inten -- 0.2988 1.3481 0.8875 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.00 -0.28 -0.19 0.00 0.32 0.19 0.00 2 6 -0.14 -0.08 0.00 0.32 0.28 0.00 -0.36 -0.22 0.00 3 6 -0.14 0.08 0.00 0.40 -0.32 0.00 0.28 -0.15 0.00 4 6 0.07 -0.06 0.00 -0.34 0.23 0.00 -0.24 0.14 0.00 5 1 -0.04 0.17 0.00 0.11 0.06 0.00 -0.05 -0.11 0.00 6 6 0.40 0.18 0.00 0.05 0.06 0.00 -0.23 -0.12 0.00 7 6 0.40 -0.18 0.00 0.10 -0.08 0.00 0.21 -0.10 0.00 8 6 -0.31 0.30 0.00 -0.14 0.12 0.00 -0.23 0.13 0.00 9 6 -0.31 -0.30 0.00 -0.08 -0.09 0.00 0.26 0.15 0.00 10 1 -0.04 -0.17 0.00 0.12 -0.09 0.00 0.02 -0.10 0.00 11 1 -0.22 0.05 0.00 -0.09 -0.02 0.00 -0.03 -0.19 0.00 12 1 -0.22 -0.05 0.00 -0.08 -0.02 0.00 0.05 -0.19 0.00 13 1 0.01 0.06 0.00 -0.03 -0.17 0.00 -0.03 0.19 0.00 14 1 0.03 -0.01 0.00 -0.16 0.08 0.00 0.18 -0.10 0.00 15 1 0.03 0.01 0.00 -0.20 -0.11 0.00 -0.14 -0.08 0.00 16 1 0.01 -0.06 0.00 -0.02 0.21 0.00 0.04 0.15 0.00 34 35 36 A A A Frequencies -- 1767.3555 2726.6405 2726.7497 Red. masses -- 9.7921 1.0957 1.0942 Frc consts -- 18.0207 4.7994 4.7934 IR Inten -- 0.0378 42.7946 38.6726 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.12 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 2 6 -0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.18 0.12 0.00 0.04 0.05 0.00 0.03 0.05 0.00 5 1 -0.10 0.15 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 6 6 0.35 0.14 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.35 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 6 0.29 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.29 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.10 0.15 0.00 0.00 0.07 0.00 0.00 0.08 0.00 11 1 0.04 0.20 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 12 1 -0.04 0.20 0.00 -0.01 0.01 0.00 0.03 -0.01 0.00 13 1 -0.02 0.12 0.00 0.04 0.45 0.00 -0.04 -0.48 0.00 14 1 0.10 -0.04 0.00 -0.48 0.17 0.00 0.50 -0.18 0.00 15 1 -0.10 -0.04 0.00 -0.51 -0.18 0.00 -0.47 -0.17 0.00 16 1 0.02 0.12 0.00 0.04 -0.48 0.00 0.04 -0.45 0.00 37 38 39 A A A Frequencies -- 2745.5245 2749.1760 2756.1022 Red. masses -- 1.0699 1.0692 1.0734 Frc consts -- 4.7519 4.7612 4.8040 IR Inten -- 93.2098 40.5382 99.6187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.54 0.00 0.01 0.60 0.00 0.01 0.45 0.00 6 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 7 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 8 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 9 6 -0.03 0.01 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 10 1 -0.01 0.54 0.00 0.01 -0.60 0.00 -0.01 0.45 0.00 11 1 -0.40 -0.20 0.00 0.32 0.16 0.00 0.48 0.24 0.00 12 1 0.40 -0.20 0.00 0.32 -0.16 0.00 -0.48 0.24 0.00 13 1 0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 14 1 -0.05 0.02 0.00 -0.06 0.02 0.00 -0.05 0.02 0.00 15 1 0.05 0.02 0.00 -0.06 -0.02 0.00 0.05 0.02 0.00 16 1 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2764.8712 2781.2761 2788.0264 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8653 4.8053 4.8298 IR Inten -- 190.8921 239.2873 113.4360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 5 1 -0.01 -0.35 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 6 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.01 0.35 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 11 1 0.54 0.27 0.00 -0.03 -0.02 0.00 -0.07 -0.03 0.00 12 1 0.54 -0.27 0.00 0.03 -0.02 0.00 -0.07 0.03 0.00 13 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.53 0.00 14 1 0.08 -0.03 0.00 -0.43 0.19 0.00 0.42 -0.18 0.00 15 1 0.08 0.03 0.00 0.43 0.19 0.00 0.42 0.18 0.00 16 1 0.00 -0.06 0.00 0.01 -0.52 0.00 0.01 -0.52 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.73456 766.069991326.80454 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15446 0.11306 0.06528 Rotational constants (GHZ): 3.21853 2.35584 1.36022 1 imaginary frequencies ignored. Zero-point vibrational energy 325768.0 (Joules/Mol) 77.86043 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 277.81 484.91 555.24 590.88 603.92 (Kelvin) 681.31 796.88 830.53 857.28 1018.03 1158.41 1176.24 1203.71 1288.28 1369.43 1373.30 1379.11 1414.98 1481.26 1492.17 1581.32 1673.91 1718.36 1824.48 1891.96 1913.96 1948.93 1982.77 2034.95 2470.82 2517.56 2517.87 2542.83 3923.02 3923.18 3950.19 3955.45 3965.41 3978.03 4001.63 4011.34 Zero-point correction= 0.124078 (Hartree/Particle) Thermal correction to Energy= 0.130283 Thermal correction to Enthalpy= 0.131228 Thermal correction to Gibbs Free Energy= 0.094136 Sum of electronic and zero-point Energies= 0.211370 Sum of electronic and thermal Energies= 0.217575 Sum of electronic and thermal Enthalpies= 0.218519 Sum of electronic and thermal Free Energies= 0.181428 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.754 25.520 78.065 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 79.977 19.558 10.393 Vibration 1 0.635 1.849 2.198 Vibration 2 0.718 1.602 1.226 Vibration 3 0.755 1.500 1.016 Vibration 4 0.775 1.447 0.924 Vibration 5 0.782 1.427 0.893 Vibration 6 0.830 1.309 0.728 Vibration 7 0.909 1.131 0.536 Vibration 8 0.934 1.080 0.490 Vibration 9 0.954 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.501547D-43 -43.299689 -99.701217 Total V=0 0.592014D+14 13.772332 31.711966 Vib (Bot) 0.444786D-56 -56.351849 -129.754926 Vib (Bot) 1 0.103535D+01 0.015088 0.034742 Vib (Bot) 2 0.551980D+00 -0.258077 -0.594244 Vib (Bot) 3 0.466572D+00 -0.331082 -0.762343 Vib (Bot) 4 0.430580D+00 -0.365946 -0.842622 Vib (Bot) 5 0.418403D+00 -0.378405 -0.871310 Vib (Bot) 6 0.355139D+00 -0.449601 -1.035245 Vib (Bot) 7 0.282292D+00 -0.549301 -1.264812 Vib (Bot) 8 0.264709D+00 -0.577232 -1.329125 Vib (Bot) 9 0.251676D+00 -0.599158 -1.379613 Vib (V=0) 0.525015D+01 0.720172 1.658257 Vib (V=0) 1 0.164976D+01 0.217421 0.500631 Vib (V=0) 2 0.124477D+01 0.095089 0.218950 Vib (V=0) 3 0.118388D+01 0.073307 0.168796 Vib (V=0) 4 0.115985D+01 0.064401 0.148289 Vib (V=0) 5 0.115197D+01 0.061440 0.141471 Vib (V=0) 6 0.111329D+01 0.046608 0.107319 Vib (V=0) 7 0.107419D+01 0.031079 0.071563 Vib (V=0) 8 0.106575D+01 0.027654 0.063677 Vib (V=0) 9 0.105977D+01 0.025211 0.058051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270248D+06 5.431763 12.507096 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136741 -0.000295673 -0.000031318 2 6 0.000192778 0.000433208 0.000006439 3 6 0.000447957 -0.000043035 0.000002889 4 6 -0.000309898 0.000025073 -0.000045446 5 1 0.000136383 -0.000064263 -0.000000441 6 6 -0.000333488 -0.000398537 0.000004728 7 6 -0.000504770 -0.000100003 0.000006244 8 6 0.000334468 -0.000043308 0.000000548 9 6 0.000127912 0.000315376 -0.000001253 10 1 0.000010225 0.000151095 0.000000471 11 1 0.000037591 0.000050323 -0.000001198 12 1 0.000062155 0.000008930 0.000000416 13 1 -0.000101696 0.000042100 0.000010510 14 1 0.000076101 -0.000075044 0.000012860 15 1 -0.000027099 0.000103639 0.000018705 16 1 -0.000011878 -0.000109883 0.000015844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504770 RMS 0.000176739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000383446 RMS 0.000099702 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 --- 0.00001 0.00750 0.00976 0.01696 0.01842 Eigenvalues --- 0.02031 0.02122 0.02311 0.02339 0.02895 Eigenvalues --- 0.03046 0.04443 0.04454 0.08570 0.08590 Eigenvalues --- 0.10412 0.10595 0.10783 0.10936 0.11214 Eigenvalues --- 0.11230 0.14611 0.14737 0.15354 0.16559 Eigenvalues --- 0.18509 0.26245 0.26386 0.26896 0.26942 Eigenvalues --- 0.27537 0.27952 0.28038 0.28076 0.37882 Eigenvalues --- 0.38713 0.39905 0.42606 0.66458 0.71905 Eigenvalues --- 0.75116 0.76695 Angle between quadratic step and forces= 47.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049521 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53848 0.00037 0.00000 0.00054 0.00054 2.53902 R2 2.04029 -0.00009 0.00000 -0.00033 -0.00033 2.03996 R3 2.04113 -0.00007 0.00000 -0.00031 -0.00031 2.04082 R4 2.81110 0.00003 0.00000 -0.00021 -0.00021 2.81089 R5 2.78470 -0.00002 0.00000 -0.00034 -0.00034 2.78435 R6 2.53850 0.00035 0.00000 0.00052 0.00052 2.53902 R7 2.78470 -0.00002 0.00000 -0.00034 -0.00034 2.78435 R8 2.04113 -0.00007 0.00000 -0.00031 -0.00031 2.04082 R9 2.04029 -0.00009 0.00000 -0.00033 -0.00033 2.03996 R10 2.05952 0.00012 0.00000 0.00034 0.00034 2.05986 R11 2.54431 0.00038 0.00000 0.00068 0.00068 2.54499 R12 2.54432 0.00038 0.00000 0.00067 0.00067 2.54499 R13 2.05951 0.00012 0.00000 0.00035 0.00035 2.05986 R14 2.75574 0.00002 0.00000 -0.00017 -0.00017 2.75557 R15 2.05713 0.00006 0.00000 0.00019 0.00019 2.05732 R16 2.05713 0.00006 0.00000 0.00019 0.00019 2.05732 A1 2.15312 0.00003 0.00000 0.00031 0.00031 2.15342 A2 2.15801 0.00007 0.00000 0.00065 0.00065 2.15867 A3 1.97206 -0.00010 0.00000 -0.00096 -0.00096 1.97110 A4 2.14237 -0.00002 0.00000 -0.00007 -0.00007 2.14230 A5 2.09641 -0.00006 0.00000 -0.00029 -0.00029 2.09612 A6 2.04441 0.00008 0.00000 0.00036 0.00036 2.04476 A7 2.14235 -0.00002 0.00000 -0.00005 -0.00005 2.14230 A8 2.04444 0.00008 0.00000 0.00032 0.00032 2.04476 A9 2.09639 -0.00006 0.00000 -0.00028 -0.00028 2.09612 A10 2.15801 0.00007 0.00000 0.00065 0.00065 2.15867 A11 2.15312 0.00003 0.00000 0.00030 0.00030 2.15342 A12 1.97205 -0.00010 0.00000 -0.00096 -0.00096 1.97110 A13 2.02930 0.00013 0.00000 0.00120 0.00120 2.03050 A14 2.13269 -0.00008 0.00000 -0.00049 -0.00049 2.13219 A15 2.12120 -0.00005 0.00000 -0.00071 -0.00071 2.12050 A16 2.13267 -0.00007 0.00000 -0.00048 -0.00048 2.13219 A17 2.02931 0.00013 0.00000 0.00119 0.00119 2.03050 A18 2.12121 -0.00005 0.00000 -0.00071 -0.00071 2.12050 A19 2.10608 0.00000 0.00000 0.00015 0.00015 2.10623 A20 2.12959 0.00001 0.00000 -0.00017 -0.00017 2.12942 A21 2.04752 0.00000 0.00000 0.00002 0.00002 2.04754 A22 2.10609 0.00000 0.00000 0.00014 0.00014 2.10623 A23 2.12957 0.00001 0.00000 -0.00016 -0.00016 2.12942 A24 2.04752 0.00000 0.00000 0.00001 0.00001 2.04754 D1 3.14140 0.00001 0.00000 0.00019 0.00019 3.14159 D2 -0.00015 0.00001 0.00000 0.00013 0.00013 -0.00002 D3 0.00026 -0.00001 0.00000 -0.00027 -0.00027 0.00000 D4 -3.14129 -0.00001 0.00000 -0.00033 -0.00033 3.14157 D5 0.00023 0.00000 0.00000 -0.00042 -0.00042 -0.00019 D6 -3.14132 0.00000 0.00000 -0.00045 -0.00045 3.14142 D7 -3.14141 0.00000 0.00000 -0.00036 -0.00036 3.14142 D8 0.00023 0.00000 0.00000 -0.00039 -0.00039 -0.00016 D9 -0.00020 0.00000 0.00000 0.00032 0.00032 0.00012 D10 3.14140 0.00000 0.00000 0.00032 0.00032 -3.14147 D11 3.14144 0.00000 0.00000 0.00026 0.00026 -3.14149 D12 -0.00016 0.00000 0.00000 0.00027 0.00027 0.00011 D13 -0.00035 0.00001 0.00000 0.00034 0.00034 -0.00001 D14 -3.14129 -0.00002 0.00000 -0.00031 -0.00031 3.14159 D15 3.14120 0.00002 0.00000 0.00038 0.00038 3.14157 D16 0.00026 -0.00001 0.00000 -0.00027 -0.00027 -0.00001 D17 -0.00018 0.00000 0.00000 0.00029 0.00029 0.00011 D18 3.14143 0.00000 0.00000 0.00026 0.00026 -3.14149 D19 3.14146 0.00000 0.00000 0.00026 0.00026 -3.14147 D20 -0.00012 0.00000 0.00000 0.00023 0.00023 0.00012 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D22 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D23 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D24 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D25 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D26 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14158 D27 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D28 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D29 0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00005 D30 -3.14155 0.00000 0.00000 -0.00009 -0.00009 3.14155 D31 -3.14154 0.00000 0.00000 -0.00010 -0.00010 3.14155 D32 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.001660 0.001800 YES RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-9.911445D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0004 ! ! R2 R(1,13) 1.0797 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.0801 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4876 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4736 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0003 ! ! R7 R(3,7) 1.4736 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0801 -DE/DX = -0.0001 ! ! R9 R(4,16) 1.0797 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.0898 -DE/DX = 0.0001 ! ! R11 R(6,9) 1.3464 -DE/DX = 0.0004 ! ! R12 R(7,8) 1.3464 -DE/DX = 0.0004 ! ! R13 R(7,10) 1.0898 -DE/DX = 0.0001 ! ! R14 R(8,9) 1.4583 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0886 -DE/DX = 0.0001 ! ! R16 R(9,12) 1.0886 -DE/DX = 0.0001 ! ! A1 A(2,1,13) 123.3644 -DE/DX = 0.0 ! ! A2 A(2,1,14) 123.645 -DE/DX = 0.0001 ! ! A3 A(13,1,14) 112.9905 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 122.7488 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.1154 -DE/DX = -0.0001 ! ! A6 A(3,2,6) 117.1358 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 122.7476 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1378 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 120.1145 -DE/DX = -0.0001 ! ! A10 A(3,4,15) 123.645 -DE/DX = 0.0001 ! ! A11 A(3,4,16) 123.3646 -DE/DX = 0.0 ! ! A12 A(15,4,16) 112.9904 -DE/DX = -0.0001 ! ! A13 A(2,6,5) 116.2702 -DE/DX = 0.0001 ! ! A14 A(2,6,9) 122.1939 -DE/DX = -0.0001 ! ! A15 A(5,6,9) 121.5359 -DE/DX = -0.0001 ! ! A16 A(3,7,8) 122.193 -DE/DX = -0.0001 ! ! A17 A(3,7,10) 116.2706 -DE/DX = 0.0001 ! ! A18 A(8,7,10) 121.5364 -DE/DX = -0.0001 ! ! A19 A(7,8,9) 120.6695 -DE/DX = 0.0 ! ! A20 A(7,8,11) 122.0163 -DE/DX = 0.0 ! ! A21 A(9,8,11) 117.3142 -DE/DX = 0.0 ! ! A22 A(6,9,8) 120.67 -DE/DX = 0.0 ! ! A23 A(6,9,12) 122.0157 -DE/DX = 0.0 ! ! A24 A(8,9,12) 117.3144 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 179.9889 -DE/DX = 0.0 ! ! D2 D(13,1,2,6) -0.0085 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 0.015 -DE/DX = 0.0 ! ! D4 D(14,1,2,6) 180.0176 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0131 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) 180.0158 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 180.0106 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 0.0133 -DE/DX = 0.0 ! ! D9 D(1,2,6,5) -0.0114 -DE/DX = 0.0 ! ! D10 D(1,2,6,9) -180.0113 -DE/DX = 0.0 ! ! D11 D(3,2,6,5) -180.0089 -DE/DX = 0.0 ! ! D12 D(3,2,6,9) -0.0089 -DE/DX = 0.0 ! ! D13 D(2,3,4,15) -0.0199 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 180.0176 -DE/DX = 0.0 ! ! D15 D(7,3,4,15) 179.9773 -DE/DX = 0.0 ! ! D16 D(7,3,4,16) 0.0148 -DE/DX = 0.0 ! ! D17 D(2,3,7,8) -0.0102 -DE/DX = 0.0 ! ! D18 D(2,3,7,10) -180.0092 -DE/DX = 0.0 ! ! D19 D(4,3,7,8) -180.0076 -DE/DX = 0.0 ! ! D20 D(4,3,7,10) -0.0066 -DE/DX = 0.0 ! ! D21 D(2,6,9,8) 0.0004 -DE/DX = 0.0 ! ! D22 D(2,6,9,12) 180.0015 -DE/DX = 0.0 ! ! D23 D(5,6,9,8) -179.9996 -DE/DX = 0.0 ! ! D24 D(5,6,9,12) 0.0016 -DE/DX = 0.0 ! ! D25 D(3,7,8,9) 0.0018 -DE/DX = 0.0 ! ! D26 D(3,7,8,11) 180.0024 -DE/DX = 0.0 ! ! D27 D(10,7,8,9) -179.9993 -DE/DX = 0.0 ! ! D28 D(10,7,8,11) 0.0013 -DE/DX = 0.0 ! ! D29 D(7,8,9,6) 0.0035 -DE/DX = 0.0 ! ! D30 D(7,8,9,12) 180.0024 -DE/DX = 0.0 ! ! D31 D(11,8,9,6) 180.0029 -DE/DX = 0.0 ! ! D32 D(11,8,9,12) 0.0018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8|KK3015|20-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.9492257735,-0.8143689992,0.000634752|C,-2.341 3720764,0.3835374642,0.0005794073|C,-3.0929354764,1.667287393,0.000656 4818|C,-4.4350742967,1.7235649354,0.0010456088|H,-0.3337342723,-0.4826 616973,0.000478014|C,-0.87008616,0.466073013,0.0003797593|C,-2.3008331 443,2.9098919455,0.0002216668|C,-0.9544595671,2.902310392,-0.000024908 1|C,-0.21768972,1.6438462017,0.0000929932|H,-2.8656267599,3.8419713563 ,0.0001269152|H,-0.3721463625,3.8220556749,-0.0003078721|H,0.869373195 3,1.701435926,-0.0000780447|H,-2.4137849242,-1.7519191011,0.00040538|H ,-4.0218806247,-0.9411446353,0.0005031444|H,-5.0706565725,0.8502394822 ,0.0010186227|H,-4.9905587249,2.6493810886,0.0008279894||Version=EM64W -G09RevD.01|State=1-A|HF=0.0872915|RMSD=1.792e-009|RMSF=1.767e-004|Zer oPoint=0.1240785|Thermal=0.1302834|Dipole=0.0835828,0.0489354,-0.00039 87|DipoleDeriv=-0.4076589,-0.127267,-0.0000172,0.0160784,-0.5236317,-0 .0000183,-0.0000169,0.000107,-0.4589892,0.2203649,0.0798535,-0.0000412 ,-0.1358692,-0.1079788,0.0000966,0.000008,-0.000035,0.1048277,-0.05325 17,0.0177124,0.0000908,0.2334228,0.1655937,-0.0000609,-0.0000471,0.000 0128,0.1048179,-0.5432908,0.0922119,0.0000046,-0.0511316,-0.3879808,0. 0000078,0.0001702,-0.0000973,-0.4589818,0.1335699,-0.1124246,0.0000176 ,-0.0955195,0.2263635,0.0000008,0.0000188,-0.000003,0.1583635,-0.09950 93,0.0965731,-0.0000226,0.1346807,-0.2812412,-0.0000079,-0.0000278,-0. 0000051,-0.200346,-0.1389801,0.1568402,-0.0000539,0.1187488,-0.2417555 ,-0.0000352,-0.0001004,0.0000041,-0.2003421,-0.298394,-0.112566,0.0000 539,-0.1199557,-0.0176454,0.0000161,0.0000685,-0.0000148,-0.1433769,-0 .1841498,-0.1840763,0.0000179,-0.176694,-0.1318694,0.0000289,0.0000379 ,0.0000509,-0.1433743,0.1153762,-0.0853083,0.0000299,-0.1022131,0.2445 585,0.0000059,0.0000407,-0.0000025,0.158364,0.1675464,0.0682898,-0.000 0188,0.1681848,0.2094529,-0.0000419,-0.000032,-0.000024,0.158124,0.300 345,0.0936405,-0.0000343,-0.0062546,0.0766508,0.0000157,-0.0000197,-0. 0000023,0.1581231,0.1344091,-0.119864,-0.0000052,-0.0176591,0.3411004, 0.0000034,-0.0000034,-0.0000201,0.1878565,0.1822636,0.2039809,0.000015 ,0.0367603,0.1209123,-0.0000154,0.0000128,-0.0000345,0.1935436,0.23836 46,0.0052694,-0.0000249,0.1724957,0.06481,-0.0000472,-0.0000778,0.0000 316,0.1935423,0.2328822,-0.0729324,-0.0000117,-0.1751418,0.2426236,0.0 000517,-0.0000295,0.0000333,0.1878548|Polar=105.8693642,2.382509,103.1 933679,-0.0219967,-0.0057422,13.0204917|HyperPolar=39.8699634,6.857767 9,13.2675191,24.2480464,-0.0042296,-0.0004622,0.0017502,3.9361378,2.30 45322,-0.0075111|PG=C01 [X(C8H8)]|NImag=1||0.51318941,0.16159400,0.749 19916,-0.00001003,0.00002398,0.12737793,-0.16718995,-0.19802070,0.0000 0680,0.64322551,-0.19967556,-0.46151241,0.00001120,0.13263064,0.823372 30,0.00000753,0.00001433,-0.05787402,-0.00005925,-0.00001317,0.1466450 4,0.01361186,0.00837565,-0.00000320,-0.10454470,0.06217736,0.00000227, 0.89337931,0.00255340,-0.05515012,-0.00000051,0.08822694,-0.18897157,- 0.00000848,-0.00780986,0.57317717,-0.00000119,-0.00000188,0.00486509,0 .00000322,-0.00000435,-0.06907208,-0.00020312,-0.00005218,0.14664966,- 0.00362841,-0.00220559,0.00000142,-0.03401063,0.03510690,0.00000955,-0 .56069720,0.02288205,0.00014115,0.83055159,0.00504621,-0.00522289,-0.0 0000159,0.02928419,-0.00752731,-0.00000806,0.02122703,-0.06796130,-0.0 0000494,-0.01656885,0.43179237,0.00000134,0.00000029,0.00138775,0.0000 0622,-0.00000887,0.00486502,0.00013847,-0.00000548,-0.05787897,-0.0001 4248,-0.00002767,0.12738311,-0.00236392,-0.00002864,0.00000020,-0.0302 0958,0.02361308,0.00000066,-0.00276200,-0.00102293,0.00000058,-0.00015 100,0.00076715,-0.00000016,0.10751303,-0.00044369,-0.00015145,0.000000 09,0.01061908,-0.00081012,0.00000004,-0.00038211,0.00050729,0.00000017 ,-0.00023605,-0.00007296,0.00000010,-0.09178420,0.22037571,0.00000004, -0.00000023,-0.00042368,0.00000355,-0.00000118,0.00705984,0.00000067,0 .00000026,0.00124848,0.,-0.00000011,-0.00015625,0.00000563,-0.00002265 ,0.02237120,-0.04295863,-0.03624178,0.00000607,-0.25192789,0.00722603, 0.00002531,-0.02763053,0.01763145,0.00000212,-0.00277897,0.00162760,0. 00000061,-0.07874797,0.07931501,-0.00000968,0.60455394,-0.03671843,-0. 01383231,0.00000316,0.00682663,-0.05106293,0.00000095,0.02794379,-0.00 260411,-0.00000447,0.00026291,-0.00220832,0.00000061,0.08000398,-0.173 27976,0.00001263,0.15242074,0.76570510,0.00000654,0.00000413,0.0065073 8,0.00002184,-0.00000056,-0.06844996,0.00000500,-0.00000330,0.00648090 ,0.00000008,-0.00000004,0.00087800,-0.00000946,0.00001291,-0.04167570, -0.00008461,-0.00012384,0.13596821,-0.00153822,-0.00043349,0.00000085, 0.01085273,0.00634314,-0.00000016,-0.09318566,-0.08227340,0.00002231,- 0.05195128,-0.03167018,0.00002006,0.00012861,-0.00033115,-0.00000016,- 0.00993615,-0.00494977,0.00000224,0.85719851,0.00093103,-0.00344906,-0 .00000005,-0.00396967,-0.04108524,0.00000820,-0.08187358,-0.20980634,0 .00004697,-0.03119410,-0.00483931,0.00001093,-0.00020265,0.00033461,-0 .00000006,0.00059238,-0.00749052,0.00000103,0.01059887,0.51305061,0.00 000060,0.00000072,0.00087800,-0.00000017,0.00000498,0.00648033,0.00002 250,0.00004777,-0.06844949,0.00002142,0.00001224,0.00650717,0.00000009 ,-0.00000007,-0.00003749,0.00000199,0.00000213,0.00045099,-0.00014140, -0.00008180,0.13596911,0.00172104,0.00281037,-0.00000038,-0.00687359,- 0.00642091,0.00000027,-0.05217863,-0.03016183,0.00001838,0.00613083,-0 .00211379,-0.00000138,-0.00060925,-0.00143772,0.00000164,0.02370795,0. 01240881,-0.00000452,-0.54832016,0.01678088,0.00008734,0.83857128,-0.0 0034740,-0.00245057,0.00000012,0.00093140,0.00061670,0.00000048,-0.024 80485,-0.00120195,0.00000630,-0.00498639,-0.00329656,0.00000201,-0.001 21438,-0.00225594,0.00000180,-0.00406608,-0.06774654,0.00001300,-0.016 98247,-0.07070769,0.00000522,-0.01589158,0.53945676,-0.00000048,-0.000 00012,0.00008677,0.00000079,0.00000015,-0.00376072,0.00001709,0.000007 76,0.00603281,-0.00000011,0.00000120,0.00082384,0.00000138,0.00000208, 0.00842672,-0.00000240,0.00001068,0.00614010,0.00009349,-0.00000083,-0 .05779548,-0.00012473,-0.00007699,0.13550944,-0.00406848,0.00073856,0. 00000041,-0.03687522,-0.03339416,0.00001107,-0.00352169,-0.00095043,-0 .00000012,-0.00039982,0.00084306,-0.00000011,0.00717293,0.00549392,-0. 00000108,-0.18522213,-0.22079694,0.00005567,-0.04227472,0.03297054,0.0 0000242,-0.11697750,0.11023839,-0.00001303,0.59755209,0.00361120,0.006 90266,-0.00000075,-0.03875045,-0.01650455,0.00000635,-0.00830291,-0.00 273596,0.00000269,0.00400089,-0.00032974,-0.00000108,-0.00862432,-0.04 378634,0.00001010,-0.18703476,-0.43381511,0.00008923,0.04944564,-0.001 76374,-0.00000737,0.06664538,-0.21626541,0.00001853,0.11939702,0.78048 549,0.00000040,-0.00000104,0.00082383,0.00001135,0.00000818,0.00603266 ,0.00000150,-0.00000001,-0.00376070,-0.00000060,-0.00000002,0.00008677 ,0.00000139,0.00000785,0.00653935,0.00004998,0.00009366,-0.05779447,-0 .00000094,-0.00000451,0.00614010,-0.00000471,0.00001097,-0.06690326,-0 .00008645,-0.00012702,0.13550848,0.00013504,-0.00039660,-0.00000011,-0 .00087570,-0.00144089,0.00000073,0.00675767,-0.01013041,0.00000226,-0. 00088310,-0.00127490,0.00000050,-0.00006078,0.00005132,-0.00000019,0.0 0005742,-0.00029119,0.00000004,-0.08263169,0.08149569,-0.00000976,-0.0 3291350,0.02799444,0.00000153,-0.00299341,-0.00009948,0.00000218,0.114 98531,0.00060660,-0.00035899,-0.00000021,-0.00208178,-0.00137898,0.000 00096,0.00286381,-0.03777721,0.00000929,-0.00085984,-0.00163230,0.0000 0061,0.00016241,-0.00018074,-0.00000021,-0.00016266,0.00040581,-0.0000 0002,0.08218461,-0.16939760,0.00001222,0.01387603,-0.00369939,-0.00000 035,0.00012385,0.00012820,0.00000185,-0.09597937,0.21290429,-0.0000001 6,0.00000028,-0.00015624,0.00000056,0.00000083,0.00124852,-0.00000151, 0.00001129,0.00705966,0.00000063,0.00000046,-0.00042368,-0.00000015,-0 .00000012,-0.00094929,0.00000039,0.00000021,-0.00003747,-0.00000903,0. 00001277,-0.04167521,0.00000400,-0.00000269,0.00653924,0.00000213,0.00 000122,0.00842668,0.00000310,-0.00002345,0.02237087,-0.00001989,0.0000 7312,0.,0.00001249,0.00011232,-0.00000007,-0.00264146,-0.00005951,0.00 000208,-0.00018468,-0.00031145,-0.00000008,0.00020757,0.00019703,-0.00 000009,-0.00113041,0.00160662,0.00000010,-0.03338722,-0.02740817,0.000 01293,-0.08681587,-0.08381838,0.00002403,0.00644737,0.00915037,-0.0000 0180,-0.00080573,-0.00002063,-0.00000031,0.11808365,-0.00007745,0.0002 2377,-0.00000003,0.00008934,0.00019886,-0.00000006,0.00023949,-0.00056 855,0.00000168,0.00034542,0.00035043,-0.00000032,-0.00016527,-0.000392 53,-0.00000007,0.00167356,-0.00177956,0.00000034,-0.01327455,-0.002472 46,0.00000419,-0.08380915,-0.16637699,0.00003953,-0.00477407,-0.038196 42,0.00000991,0.00007806,0.00103676,-0.00000076,0.09960637,0.20840764, 0.,-0.00000004,-0.00013574,-0.00000014,-0.00000003,-0.00012435,0.00000 216,0.00000201,0.00859171,-0.00000023,-0.00000033,-0.00025449,-0.00000 006,-0.00000001,-0.00043863,0.00000014,0.00000050,0.00120612,0.0000104 8,0.00000652,0.00599626,0.00002347,0.00003971,-0.04206673,0.00000128,0 .00000693,0.00709337,-0.00000036,-0.00000081,-0.00253276,-0.00003660,- 0.00005450,0.02292411,0.00023672,0.00010888,-0.00000019,-0.00098837,-0 .00068842,0.00000163,0.00024029,-0.00003854,-0.00000003,0.00016354,-0. 00018041,-0.00000007,0.00061986,-0.00072213,-0.00000031,-0.02724433,-0 .01672339,0.00000764,-0.00022396,0.00116475,-0.00000003,-0.02563221,0. 01323268,0.00000245,-0.21886338,-0.00968790,0.00002775,-0.00023520,0.0 0008326,-0.00000002,0.00039843,0.00029325,-0.00000009,0.27179715,-0.00 054799,-0.00007098,-0.00000005,-0.00098740,-0.00222165,0.00000204,-0.0 0001554,-0.00002894,-0.00000001,-0.00002985,0.00004034,0.,-0.00082088, -0.00038885,-0.00000025,-0.03085682,-0.00861612,0.00000699,0.00109782, -0.00268602,0.00000054,0.02715716,-0.00611662,-0.00000160,-0.00969733, -0.03432892,0.00000017,0.00044556,0.00005024,-0.00000022,0.00095831,-0 .00030409,-0.00000007,0.01332441,0.05469414,0.00000024,0.00000004,-0.0 0025451,0.00000154,0.00000178,0.00859177,-0.00000025,0.00000006,-0.000 12436,0.,0.00000003,-0.00013574,-0.00000028,-0.00000028,-0.00253288,0. 00000972,0.00000430,0.00599640,0.,0.00000062,0.00120612,0.00000012,0.0 0000028,0.00709332,0.00002793,0.00000066,-0.04206678,-0.00000015,-0.00 000011,-0.00043863,-0.00000024,0.00000003,0.00009243,-0.00003874,-0.00 000746,0.02292415,-0.08318569,0.08523012,0.00001866,0.00820373,-0.0090 3913,-0.00000065,-0.00079887,-0.00051095,0.00000066,0.00020895,0.00018 052,-0.00000021,-0.00064626,-0.00052762,0.,0.00003025,-0.00106402,-0.0 0000014,0.00006283,-0.00028069,0.00000002,-0.00005082,0.00004295,0.,-0 .00021055,-0.00006549,0.00000003,-0.00003814,-0.00002907,0.00000005,0. 00000547,0.00005214,-0.00000001,0.00007918,-0.00002538,-0.00000002,0.0 9475518,0.08244659,-0.17707223,-0.00003295,0.00701717,-0.04315389,-0.0 0000466,-0.00128079,-0.00222935,-0.00000092,-0.00047804,0.00021368,0.0 0000041,-0.00074372,0.00009840,-0.00000007,-0.00111768,-0.00126992,0.0 0000067,0.00017075,-0.00028138,0.00000002,0.00012084,-0.00019853,0.000 00008,0.00062139,0.00016854,-0.00000017,-0.00000790,-0.00016929,0.,-0. 00002476,-0.00006944,0.00000001,-0.00022429,0.00006403,-0.00000005,-0. 09265335,0.22386461,0.00001833,-0.00003517,-0.04081683,0.00000112,-0.0 0000257,0.00653368,0.00000088,0.00000021,0.00841205,-0.00000024,0.0000 0042,-0.00040264,-0.00000006,0.,0.00046062,-0.00000053,0.00000015,-0.0 0383349,0.,-0.00000027,-0.00056633,-0.00000006,0.00000004,-0.00019530, 0.00000014,-0.00000003,-0.00005122,0.00000002,0.00000005,0.00027377,0. 00000001,0.00000002,0.00007527,0.00000008,0.00000009,0.00038760,-0.000 02060,0.00003903,0.02133084,-0.22246492,-0.02193499,-0.00002072,-0.024 36512,-0.01664007,-0.00000081,0.00019897,-0.00098644,0.00000009,-0.000 46011,0.00035080,0.00000038,0.00004344,0.00006810,-0.00000004,-0.00069 960,-0.00109117,-0.00000033,-0.00012539,0.00026155,-0.00000010,0.00001 064,-0.00027429,0.00000008,0.00026656,0.00011672,-0.00000008,0.0000734 6,-0.00009961,0.00000002,-0.00000353,-0.00004008,0.00000001,-0.0002322 9,-0.00001820,0.00000010,-0.01829292,0.00585423,0.00000103,0.26524943, -0.02019840,-0.03631842,-0.00000239,-0.03246890,-0.01015042,-0.0000002 9,-0.00078147,-0.00141216,0.00000048,0.00012163,-0.00217499,-0.0000004 6,0.00009349,-0.00003759,0.,-0.00099353,-0.00226335,-0.00000048,-0.000 01541,0.00012896,0.,0.00008184,0.00018332,-0.00000011,-0.00057855,0.00 006347,0.00000014,0.00003304,0.00003950,-0.00000001,-0.00002491,-0.000 06169,0.00000001,-0.00002012,-0.00007272,0.00000010,0.01880102,0.00002 249,-0.00000188,0.03532513,0.05134302,-0.00002357,-0.00000515,-0.04180 353,-0.00000065,0.00000262,0.00672837,0.00000027,-0.00000029,-0.003316 21,-0.00000005,-0.00000054,-0.00005856,0.00000010,-0.00000010,-0.00008 181,0.00000099,-0.00000018,0.00864106,-0.00000017,0.,0.00008775,0.0000 0025,-0.00000002,0.00032849,-0.00000033,0.00000031,-0.00020730,0.,0.,- 0.00008458,0.,0.,0.00000782,-0.00000011,-0.00000018,-0.00082220,0.0000 0209,-0.00000125,0.00866090,0.00002096,0.00000480,0.02133345,-0.001562 52,0.00074041,0.00000024,-0.00178087,0.00032980,0.00000006,-0.03451592 ,-0.02677000,0.00000916,-0.09889897,-0.08955607,-0.00000312,0.00001922 ,0.00006349,0.,0.00017308,-0.00018294,-0.00000003,-0.00277854,0.000173 34,0.00000193,-0.00008499,-0.00038123,0.00000007,0.00005980,0.00005425 ,0.00000003,0.00005079,0.00008936,-0.00000006,-0.00012730,-0.00007905, -0.00000011,-0.00007549,0.00001548,0.00000002,-0.00005353,0.00018409,0 .,0.00067202,0.00054367,0.00000017,0.13274516,0.00096955,-0.00107263,0 .00000028,0.00012487,0.00056767,-0.00000036,-0.01094105,0.00000153,0.0 0000157,-0.09129282,-0.15988434,-0.00000019,-0.00006917,0.00009374,0., 0.00009396,-0.00016954,0.00000003,0.00007567,-0.00018449,0.00000014,0. 00031408,0.00041501,-0.00000017,-0.00030189,0.00013419,0.00000004,0.00 006398,-0.00004494,-0.00000002,-0.00007713,-0.00017771,0.00000004,0.00 000031,0.00001027,0.,-0.00029756,0.00025077,0.00000002,-0.00049119,0.0 0064256,-0.00000019,0.10969878,0.18384631,0.00000087,-0.00000059,-0.00 005856,-0.00000087,-0.00000007,-0.00331609,0.00001064,0.00000455,0.006 72806,-0.00000719,-0.00000218,-0.04180348,0.,-0.00000006,-0.00008457,- 0.00000006,0.00000010,0.00008776,0.00000348,0.00000163,0.00864090,0.00 000015,0.00000004,-0.00020731,0.00000012,0.00000005,0.00032849,-0.0000 0004,-0.00000014,-0.00008179,-0.00000004,-0.00000007,-0.00082219,0.000 00003,-0.00000001,0.00000781,0.00000010,-0.00000018,0.00030973,-0.0000 0051,0.00000021,0.00027715,-0.00000726,-0.00000603,0.02133366,0.000085 55,-0.00040879,0.,-0.00265139,-0.00024092,0.00000185,-0.03171164,0.029 42164,0.00000244,-0.08301053,0.08234787,-0.00001998,-0.00015365,0.0000 5693,0.00000005,-0.00024587,0.00034401,-0.00000004,-0.00188967,-0.0000 4006,0.00000021,0.00031501,0.00032638,-0.00000016,-0.00009324,0.000144 67,0.,-0.00062265,-0.00075698,0.00000037,-0.00003891,-0.00015801,0.000 00006,-0.00003980,0.00000065,0.00000001,-0.00006870,0.00011540,-0.0000 0013,0.00012944,0.00008139,0.00000006,0.00615798,-0.00787009,0.0000006 0,0.11383832,0.00024981,0.00033708,-0.00000031,0.00052888,-0.00037688, 0.00000175,0.01336518,-0.00323720,-0.00000039,0.08513158,-0.17724743,0 .00002912,0.00003577,-0.00005378,0.00000005,-0.00010742,0.00002729,-0. 00000011,0.00001365,0.00065000,-0.00000093,-0.00036050,-0.00035700,0.0 0000016,0.00006677,-0.00015614,-0.00000001,-0.00054089,0.00007479,0.00 000019,0.00004091,0.00018212,0.00000004,0.00007755,-0.00002416,0.,0.00 018674,-0.00023829,-0.00000012,-0.00040027,0.00006782,0.00000017,0.005 07662,-0.02442846,0.00000276,-0.10336424,0.20478031,-0.00000046,0.0000 0045,-0.00040265,0.00000407,0.00000103,0.00841194,0.00000660,-0.000003 65,0.00653336,-0.00002336,0.00003112,-0.04081686,0.00000015,0.00000004 ,0.00027377,-0.00000001,-0.00000058,-0.00056637,-0.00000103,-0.0000011 1,-0.00383329,0.00000019,-0.00000029,-0.00005123,-0.00000003,0.0000001 7,-0.00019529,0.00000024,0.00000030,0.00046061,0.00000008,0.00000012,0 .00038759,0.00000001,0.00000001,0.00007528,0.00000003,0.00000001,-0.00 057976,-0.00000007,-0.00000010,0.00030975,-0.00000107,0.00000485,0.008 66096,0.00001466,-0.00003239,0.02133109||0.00013674,0.00029567,0.00003 132,-0.00019278,-0.00043321,-0.00000644,-0.00044796,0.00004303,-0.0000 0289,0.00030990,-0.00002507,0.00004545,-0.00013638,0.00006426,0.000000 44,0.00033349,0.00039854,-0.00000473,0.00050477,0.00010000,-0.00000624 ,-0.00033447,0.00004331,-0.00000055,-0.00012791,-0.00031538,0.00000125 ,-0.00001023,-0.00015110,-0.00000047,-0.00003759,-0.00005032,0.0000012 0,-0.00006216,-0.00000893,-0.00000042,0.00010170,-0.00004210,-0.000010 51,-0.00007610,0.00007504,-0.00001286,0.00002710,-0.00010364,-0.000018 71,0.00001188,0.00010988,-0.00001584|||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 13:51:59 2018.