Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5336. 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 17-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\Extension\Exo\E3x_IRCxylxyleneE_vhp115.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 -1.54799 0.60372 0. C -1.36623 1.93743 0.04893 C -0.57364 2.65889 -0.96223 C 0.04436 1.84832 -2.04495 C -0.2123 0.39736 -2.02849 C -0.95821 -0.18872 -1.07248 H -0.88701 4.59298 -0.10685 H -2.12972 0.07253 0.75157 H -1.79713 2.54308 0.84669 C -0.43679 3.9931 -0.8843 C 0.80638 2.38666 -3.01163 H 0.23201 -0.18177 -2.83906 H -1.14566 -1.26113 -1.06416 H 1.25543 1.80742 -3.80512 H 1.03246 3.44079 -3.08032 H 0.12667 4.58088 -1.59471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 estimate D2E/DX2 ! ! R2 R(1,6) 1.4581 estimate D2E/DX2 ! ! R3 R(1,8) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4735 estimate D2E/DX2 ! ! R5 R(2,9) 1.0904 estimate D2E/DX2 ! ! R6 R(3,4) 1.487 estimate D2E/DX2 ! ! R7 R(3,10) 1.3435 estimate D2E/DX2 ! ! R8 R(4,5) 1.4736 estimate D2E/DX2 ! ! R9 R(4,11) 1.3435 estimate D2E/DX2 ! ! R10 R(5,6) 1.3468 estimate D2E/DX2 ! ! R11 R(5,12) 1.0908 estimate D2E/DX2 ! ! R12 R(6,13) 1.0887 estimate D2E/DX2 ! ! R13 R(7,10) 1.0803 estimate D2E/DX2 ! ! R14 R(10,16) 1.0806 estimate D2E/DX2 ! ! R15 R(11,14) 1.0802 estimate D2E/DX2 ! ! R16 R(11,15) 1.0803 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6824 estimate D2E/DX2 ! ! A2 A(2,1,8) 122.0128 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.304 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1733 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.5502 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.276 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.1499 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0822 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.7676 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1427 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.7661 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0911 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.2005 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.3296 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.4692 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.64 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.3924 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.9676 estimate D2E/DX2 ! ! A19 A(3,10,7) 123.4197 estimate D2E/DX2 ! ! A20 A(3,10,16) 123.7235 estimate D2E/DX2 ! ! A21 A(7,10,16) 112.855 estimate D2E/DX2 ! ! A22 A(4,11,14) 123.3316 estimate D2E/DX2 ! ! A23 A(4,11,15) 123.7419 estimate D2E/DX2 ! ! A24 A(14,11,15) 112.9263 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0138 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.7357 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.6638 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0581 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.5023 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.5392 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.19 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.7685 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.8531 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.9613 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 178.8826 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -1.303 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 1.2211 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -178.9028 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.5879 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 1.2882 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -0.2742 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -179.7429 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 179.5294 estimate D2E/DX2 ! ! D20 D(4,3,10,16) 0.0607 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.8065 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 178.9031 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 179.3139 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -0.9765 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -179.6736 estimate D2E/DX2 ! ! D26 D(3,4,11,15) 0.1394 estimate D2E/DX2 ! ! D27 D(5,4,11,14) 0.199 estimate D2E/DX2 ! ! D28 D(5,4,11,15) -179.988 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0618 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 179.9817 estimate D2E/DX2 ! ! D31 D(12,5,6,1) -179.7566 estimate D2E/DX2 ! ! D32 D(12,5,6,13) 0.2868 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 -1.547988 0.603715 0.000000 2 6 0 -1.366229 1.937433 0.048928 3 6 0 -0.573640 2.658886 -0.962226 4 6 0 0.044360 1.848324 -2.044946 5 6 0 -0.212298 0.397364 -2.028488 6 6 0 -0.958207 -0.188717 -1.072476 7 1 0 -0.887009 4.592976 -0.106852 8 1 0 -2.129716 0.072534 0.751574 9 1 0 -1.797134 2.543078 0.846694 10 6 0 -0.436786 3.993095 -0.884300 11 6 0 0.806377 2.386657 -3.011628 12 1 0 0.232010 -0.181769 -2.839062 13 1 0 -1.145660 -1.261129 -1.064162 14 1 0 1.255431 1.807418 -3.805115 15 1 0 1.032458 3.440794 -3.080322 16 1 0 0.126673 4.580879 -1.594709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346935 0.000000 3 C 2.469607 1.473474 0.000000 4 C 2.875140 2.526264 1.487016 0.000000 5 C 2.437501 2.831789 2.526255 1.473577 0.000000 6 C 1.458079 2.438143 2.875568 2.469894 1.346785 7 H 4.045060 2.702929 2.137889 3.486656 4.663805 8 H 1.088772 2.134121 3.470980 3.962393 3.392750 9 H 2.130749 1.090374 2.186902 3.497909 3.922049 10 C 3.674868 2.441419 1.343471 2.485688 3.780059 11 C 4.218035 3.780082 2.485680 1.343483 2.441628 12 H 3.441751 3.922483 3.498701 2.187947 1.090796 13 H 2.184480 3.393880 3.962842 3.470848 2.133469 14 H 4.877188 4.663009 3.486046 2.136951 2.701645 15 H 4.918953 4.219716 2.770787 2.141098 3.452280 16 H 4.600589 3.452261 2.141152 2.770622 4.219581 6 7 8 9 10 6 C 0.000000 7 H 4.878738 0.000000 8 H 2.183539 4.766090 0.000000 9 H 3.442342 2.437142 2.494644 0.000000 10 C 4.218393 1.080270 4.573062 2.636178 0.000000 11 C 3.675135 4.021582 5.304479 4.657186 2.941364 12 H 2.130139 5.613855 4.305239 5.012685 4.658097 13 H 1.088703 5.937498 2.458439 4.306713 5.304877 14 H 4.043769 5.101621 5.935694 5.612368 4.021435 15 H 4.600820 3.722016 6.002328 4.922798 2.699301 16 H 4.919221 1.800393 5.560711 3.716734 1.080582 11 12 13 14 15 11 C 0.000000 12 H 2.637516 0.000000 13 H 4.572681 2.492642 0.000000 14 H 1.080180 2.436701 4.763826 0.000000 15 H 1.080295 3.717780 5.560322 1.800822 0.000000 16 H 2.698938 4.923650 6.002447 3.721838 2.080213 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 -1.848588 -0.729752 -0.007145 2 6 0 -0.689767 -1.416300 -0.011523 3 6 0 0.620972 -0.743276 -0.000290 4 6 0 0.620266 0.743737 -0.003390 5 6 0 -0.691260 1.415403 0.010517 6 6 0 -1.849545 0.728232 0.009434 7 1 0 1.763637 -2.549989 0.025695 8 1 0 -2.815693 -1.229696 -0.020889 9 1 0 -0.672520 -2.506410 -0.028157 10 6 0 1.750911 -1.469838 0.015878 11 6 0 1.749587 1.471356 -0.015652 12 1 0 -0.676162 2.505972 0.026779 13 1 0 -2.816496 1.228402 0.020034 14 1 0 1.759792 2.551484 -0.012864 15 1 0 2.740479 1.041177 -0.026364 16 1 0 2.741501 -1.038305 0.028784 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179406 2.3556048 1.3601443 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 186.6602961260 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) = 0.872991956381E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0035 ********************************************************************** 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 -- -1.08626 -1.00930 -0.98674 -0.89938 -0.83279 Alpha occ. eigenvalues -- -0.76403 -0.71647 -0.62554 -0.60205 -0.58927 Alpha occ. eigenvalues -- -0.52449 -0.52048 -0.50322 -0.48945 -0.48369 Alpha occ. eigenvalues -- -0.44503 -0.42330 -0.39635 -0.39482 -0.31566 Alpha virt. eigenvalues -- -0.02498 0.04202 0.04235 0.09833 0.14379 Alpha virt. eigenvalues -- 0.14644 0.15770 0.17108 0.19248 0.20053 Alpha virt. eigenvalues -- 0.20137 0.21491 0.21783 0.22049 0.22217 Alpha virt. eigenvalues -- 0.22516 0.22714 0.23017 0.23113 0.24270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138075 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169444 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937941 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937919 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169471 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138253 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 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 H 0.843541 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853883 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849233 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366084 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365997 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849249 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853839 0.000000 0.000000 0.000000 14 H 0.000000 0.843581 0.000000 0.000000 15 H 0.000000 0.000000 0.841733 0.000000 16 H 0.000000 0.000000 0.000000 0.841758 Mulliken charges: 1 1 C -0.138075 2 C -0.169444 3 C 0.062059 4 C 0.062081 5 C -0.169471 6 C -0.138253 7 H 0.156459 8 H 0.146117 9 H 0.150767 10 C -0.366084 11 C -0.365997 12 H 0.150751 13 H 0.146161 14 H 0.156419 15 H 0.158267 16 H 0.158242 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008042 2 C -0.018677 3 C 0.062059 4 C 0.062081 5 C -0.018720 6 C 0.007909 10 C -0.051383 11 C -0.051311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2432 Y= 0.0013 Z= 0.0092 Tot= 0.2433 N-N= 1.866602961260D+02 E-N=-3.231227150753D+02 KE=-2.480666667244D+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 0.000253689 0.000154142 0.000354383 2 6 0.000271639 -0.000140587 0.000324306 3 6 -0.000178194 0.000071885 0.000160978 4 6 -0.000002388 -0.000243490 -0.000108000 5 6 -0.000174959 -0.000104081 -0.000560403 6 6 0.000133245 0.000113060 -0.000155328 7 1 0.000364519 -0.000320005 -0.000097044 8 1 -0.000177310 0.000082586 -0.000145838 9 1 -0.000136631 -0.000184701 -0.000190753 10 6 -0.000415149 0.000642314 -0.000276836 11 6 0.000080085 0.000010992 -0.000472562 12 1 0.000055418 0.000182128 0.000406428 13 1 -0.000059553 0.000041972 0.000082712 14 1 0.000006178 0.000187833 0.000294067 15 1 -0.000011523 -0.000222907 0.000106501 16 1 -0.000009066 -0.000271142 0.000277390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642314 RMS 0.000241016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399462 RMS 0.000137064 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01037 0.01453 0.01592 0.01770 0.01851 Eigenvalues --- 0.01996 0.02075 0.02181 0.02432 0.02836 Eigenvalues --- 0.02836 0.02837 0.02837 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22429 0.24444 0.25000 Eigenvalues --- 0.25000 0.32901 0.34031 0.34721 0.34769 Eigenvalues --- 0.34955 0.34963 0.35055 0.35924 0.35959 Eigenvalues --- 0.35962 0.35973 0.36636 0.53103 0.54815 Eigenvalues --- 0.56432 0.56434 RFO step: Lambda=-2.04959083D-05 EMin= 1.03681706D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00274156 RMS(Int)= 0.00001402 Iteration 2 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54534 -0.00032 0.00000 -0.00059 -0.00059 2.54475 R2 2.75537 0.00007 0.00000 0.00016 0.00016 2.75553 R3 2.05748 -0.00005 0.00000 -0.00013 -0.00013 2.05735 R4 2.78446 0.00003 0.00000 0.00008 0.00008 2.78454 R5 2.06051 -0.00019 0.00000 -0.00054 -0.00054 2.05997 R6 2.81005 0.00026 0.00000 0.00079 0.00079 2.81085 R7 2.53879 0.00004 0.00000 0.00007 0.00007 2.53886 R8 2.78466 -0.00015 0.00000 -0.00041 -0.00041 2.78425 R9 2.53881 0.00008 0.00000 0.00015 0.00015 2.53896 R10 2.54506 -0.00003 0.00000 -0.00005 -0.00005 2.54501 R11 2.06130 -0.00038 0.00000 -0.00108 -0.00108 2.06022 R12 2.05735 -0.00003 0.00000 -0.00009 -0.00009 2.05726 R13 2.04141 -0.00040 0.00000 -0.00111 -0.00111 2.04030 R14 2.04200 -0.00033 0.00000 -0.00093 -0.00093 2.04107 R15 2.04124 -0.00031 0.00000 -0.00087 -0.00087 2.04037 R16 2.04146 -0.00023 0.00000 -0.00063 -0.00063 2.04083 A1 2.10631 0.00001 0.00000 -0.00006 -0.00006 2.10625 A2 2.12952 -0.00004 0.00000 -0.00017 -0.00018 2.12934 A3 2.04734 0.00003 0.00000 0.00026 0.00025 2.04759 A4 2.13233 -0.00002 0.00000 -0.00014 -0.00014 2.13219 A5 2.12145 -0.00012 0.00000 -0.00075 -0.00076 2.12069 A6 2.02940 0.00014 0.00000 0.00092 0.00090 2.03030 A7 2.04465 0.00001 0.00000 0.00005 0.00005 2.04470 A8 2.09583 0.00006 0.00000 0.00022 0.00022 2.09605 A9 2.14270 -0.00006 0.00000 -0.00026 -0.00027 2.14243 A10 2.04453 -0.00002 0.00000 0.00000 0.00000 2.04452 A11 2.14267 -0.00002 0.00000 -0.00011 -0.00011 2.14256 A12 2.09598 0.00004 0.00000 0.00012 0.00012 2.09610 A13 2.13280 -0.00010 0.00000 -0.00041 -0.00042 2.13239 A14 2.03033 0.00003 0.00000 0.00009 0.00008 2.03041 A15 2.12004 0.00007 0.00000 0.00035 0.00035 2.12038 A16 2.10556 0.00012 0.00000 0.00051 0.00052 2.10608 A17 2.04888 -0.00017 0.00000 -0.00094 -0.00094 2.04795 A18 2.12874 0.00005 0.00000 0.00042 0.00042 2.12916 A19 2.15408 -0.00005 0.00000 -0.00029 -0.00032 2.15376 A20 2.15938 -0.00006 0.00000 -0.00033 -0.00035 2.15903 A21 1.96969 0.00011 0.00000 0.00072 0.00070 1.97039 A22 2.15254 0.00010 0.00000 0.00065 0.00064 2.15319 A23 2.15970 -0.00011 0.00000 -0.00067 -0.00068 2.15902 A24 1.97094 0.00001 0.00000 0.00004 0.00004 1.97097 D1 -0.00024 0.00002 0.00000 0.00110 0.00110 0.00086 D2 -3.13698 -0.00013 0.00000 -0.00688 -0.00688 3.13933 D3 3.13572 0.00016 0.00000 0.00810 0.00810 -3.13936 D4 -0.00101 0.00001 0.00000 0.00012 0.00012 -0.00089 D5 0.00877 0.00001 0.00000 -0.00021 -0.00020 0.00856 D6 -3.13355 0.00000 0.00000 -0.00102 -0.00102 -3.13457 D7 -3.12746 -0.00012 0.00000 -0.00688 -0.00688 -3.13434 D8 0.01341 -0.00013 0.00000 -0.00770 -0.00770 0.00571 D9 -0.01489 -0.00005 0.00000 -0.00232 -0.00232 -0.01721 D10 3.12346 0.00001 0.00000 0.00118 0.00118 3.12464 D11 3.12209 0.00009 0.00000 0.00526 0.00527 3.12736 D12 -0.02274 0.00015 0.00000 0.00876 0.00877 -0.01397 D13 0.02131 0.00005 0.00000 0.00260 0.00260 0.02391 D14 -3.12244 0.00011 0.00000 0.00665 0.00665 -3.11580 D15 -3.11695 -0.00002 0.00000 -0.00100 -0.00100 -3.11795 D16 0.02248 0.00005 0.00000 0.00304 0.00304 0.02553 D17 -0.00479 0.00020 0.00000 0.00656 0.00656 0.00177 D18 -3.13711 -0.00019 0.00000 -0.00718 -0.00718 3.13890 D19 3.13338 0.00027 0.00000 0.01026 0.01026 -3.13954 D20 0.00106 -0.00012 0.00000 -0.00347 -0.00347 -0.00241 D21 -0.01408 -0.00002 0.00000 -0.00187 -0.00187 -0.01595 D22 3.12245 0.00011 0.00000 0.00525 0.00525 3.12770 D23 3.12962 -0.00008 0.00000 -0.00581 -0.00581 3.12381 D24 -0.01704 0.00005 0.00000 0.00132 0.00132 -0.01572 D25 -3.13590 -0.00016 0.00000 -0.00642 -0.00642 3.14087 D26 0.00243 0.00004 0.00000 0.00035 0.00035 0.00279 D27 0.00347 -0.00009 0.00000 -0.00225 -0.00225 0.00122 D28 -3.14138 0.00010 0.00000 0.00452 0.00452 -3.13687 D29 -0.00108 -0.00001 0.00000 0.00064 0.00064 -0.00044 D30 3.14127 0.00000 0.00000 0.00150 0.00150 -3.14042 D31 -3.13734 -0.00015 0.00000 -0.00685 -0.00685 3.13899 D32 0.00501 -0.00014 0.00000 -0.00599 -0.00599 -0.00099 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.010982 0.001800 NO RMS Displacement 0.002742 0.001200 NO Predicted change in Energy=-1.025718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545585 0.603613 0.001624 2 6 0 -1.364918 1.937188 0.049976 3 6 0 -0.576634 2.659287 -0.964141 4 6 0 0.040800 1.848674 -2.047722 5 6 0 -0.214968 0.397783 -2.030743 6 6 0 -0.957787 -0.188356 -1.072398 7 1 0 -0.881197 4.591786 -0.103624 8 1 0 -2.130256 0.073034 0.751236 9 1 0 -1.799808 2.542518 0.845424 10 6 0 -0.439324 3.993488 -0.886248 11 6 0 0.805175 2.386832 -3.012750 12 1 0 0.232723 -0.181708 -2.838423 13 1 0 -1.143973 -1.260925 -1.062181 14 1 0 1.258564 1.807846 -3.803322 15 1 0 1.033554 3.440307 -3.078691 16 1 0 0.126283 4.580175 -1.595106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346625 0.000000 3 C 2.469284 1.473517 0.000000 4 C 2.875172 2.526701 1.487436 0.000000 5 C 2.437914 2.832233 2.526428 1.473360 0.000000 6 C 1.458165 2.437912 2.875076 2.469398 1.346761 7 H 4.044503 2.702678 2.137242 3.486296 4.663401 8 H 1.088702 2.133677 3.470585 3.962392 3.393109 9 H 2.129783 1.090088 2.187308 3.498507 3.922237 10 C 3.674694 2.441640 1.343508 2.485914 3.780119 11 C 4.218102 3.780445 2.486046 1.343562 2.441586 12 H 3.441654 3.922375 3.498463 2.187348 1.090222 13 H 2.183914 3.393175 3.962265 3.470531 2.133652 14 H 4.877607 4.663399 3.486237 2.136995 2.702150 15 H 4.918041 4.219075 2.770202 2.140503 3.451660 16 H 4.599753 3.451862 2.140565 2.770066 4.218843 6 7 8 9 10 6 C 0.000000 7 H 4.877924 0.000000 8 H 2.183723 4.765507 0.000000 9 H 3.441614 2.438040 2.493275 0.000000 10 C 4.217970 1.079682 4.572807 2.637218 0.000000 11 C 3.674859 4.021031 5.304526 4.657862 2.941450 12 H 2.129837 5.613037 4.305138 5.012316 4.657777 13 H 1.088657 5.936507 2.457780 4.305259 5.304370 14 H 4.044130 5.100653 5.936133 5.612862 4.021091 15 H 4.599766 3.720645 6.001380 4.922667 2.698552 16 H 4.918060 1.799908 5.559821 3.717265 1.080089 11 12 13 14 15 11 C 0.000000 12 H 2.637325 0.000000 13 H 4.572748 2.492998 0.000000 14 H 1.079718 2.437561 4.764808 0.000000 15 H 1.079961 3.717263 5.559633 1.800180 0.000000 16 H 2.698400 4.922671 6.001334 3.720764 2.079294 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 -1.848853 -0.728874 -0.009430 2 6 0 -0.690764 -1.416052 -0.013170 3 6 0 0.620359 -0.743760 0.002108 4 6 0 0.620589 0.743673 -0.000655 5 6 0 -0.690328 1.416061 0.012917 6 6 0 -1.848747 0.729173 0.009107 7 1 0 1.762159 -2.550373 0.017707 8 1 0 -2.816163 -1.228370 -0.018686 9 1 0 -0.675104 -2.505964 -0.024855 10 6 0 1.750072 -1.470758 0.017398 11 6 0 1.750470 1.470492 -0.016907 12 1 0 -0.674665 2.506111 0.024290 13 1 0 -2.815770 1.229135 0.018081 14 1 0 1.762101 2.550143 -0.019713 15 1 0 2.740389 1.039032 -0.031669 16 1 0 2.740262 -1.039444 0.026645 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2176011 2.3559046 1.3601994 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 186.6660601596 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_IRCxylxyleneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000286 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) = 0.872921198645E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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 -0.000158358 -0.000121206 -0.000048235 2 6 -0.000144177 0.000219436 -0.000139049 3 6 0.000101030 -0.000057454 0.000123207 4 6 -0.000073854 0.000025773 -0.000017115 5 6 0.000039161 -0.000102625 -0.000087102 6 6 0.000164890 -0.000000164 0.000034673 7 1 -0.000062746 -0.000072479 -0.000104813 8 1 0.000036107 -0.000016567 0.000019380 9 1 0.000061238 -0.000033882 0.000021863 10 6 0.000288039 0.000159125 0.000188783 11 6 0.000220520 -0.000057451 0.000025807 12 1 -0.000082201 0.000051727 0.000035834 13 1 -0.000036847 -0.000004521 0.000019102 14 1 -0.000087103 0.000066887 0.000036691 15 1 -0.000090325 -0.000004293 -0.000032234 16 1 -0.000175374 -0.000052305 -0.000076792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288039 RMS 0.000103281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000186596 RMS 0.000051195 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.08D-06 DEPred=-1.03D-05 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 5.0454D-01 8.6744D-02 Trust test= 6.90D-01 RLast= 2.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01037 0.01455 0.01516 0.01791 0.01883 Eigenvalues --- 0.01998 0.02086 0.02228 0.02421 0.02776 Eigenvalues --- 0.02836 0.02836 0.04034 0.15673 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.21953 0.22374 0.24450 0.24954 Eigenvalues --- 0.25006 0.32771 0.33850 0.34076 0.34763 Eigenvalues --- 0.34954 0.34965 0.35031 0.35367 0.35935 Eigenvalues --- 0.35962 0.35978 0.36630 0.53271 0.54995 Eigenvalues --- 0.56410 0.56442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.85923355D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76341 0.23659 Iteration 1 RMS(Cart)= 0.00085099 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54475 0.00015 0.00014 0.00002 0.00016 2.54491 R2 2.75553 0.00002 -0.00004 0.00010 0.00006 2.75559 R3 2.05735 0.00000 0.00003 -0.00004 -0.00001 2.05734 R4 2.78454 -0.00004 -0.00002 -0.00006 -0.00008 2.78446 R5 2.05997 -0.00003 0.00013 -0.00023 -0.00010 2.05987 R6 2.81085 0.00000 -0.00019 0.00025 0.00006 2.81091 R7 2.53886 0.00004 -0.00002 0.00008 0.00006 2.53892 R8 2.78425 0.00005 0.00010 -0.00003 0.00007 2.78432 R9 2.53896 0.00000 -0.00004 0.00005 0.00002 2.53898 R10 2.54501 0.00000 0.00001 -0.00002 -0.00001 2.54500 R11 2.06022 -0.00009 0.00026 -0.00053 -0.00028 2.05995 R12 2.05726 0.00001 0.00002 0.00000 0.00002 2.05728 R13 2.04030 -0.00009 0.00026 -0.00054 -0.00028 2.04003 R14 2.04107 -0.00007 0.00022 -0.00044 -0.00022 2.04085 R15 2.04037 -0.00010 0.00021 -0.00048 -0.00028 2.04009 R16 2.04083 -0.00002 0.00015 -0.00024 -0.00009 2.04074 A1 2.10625 -0.00001 0.00001 -0.00003 -0.00001 2.10623 A2 2.12934 0.00002 0.00004 0.00000 0.00005 2.12939 A3 2.04759 -0.00001 -0.00006 0.00002 -0.00003 2.04756 A4 2.13219 -0.00001 0.00003 -0.00006 -0.00003 2.13216 A5 2.12069 -0.00001 0.00018 -0.00029 -0.00011 2.12058 A6 2.03030 0.00002 -0.00021 0.00035 0.00014 2.03044 A7 2.04470 0.00000 -0.00001 0.00002 0.00001 2.04471 A8 2.09605 0.00003 -0.00005 0.00015 0.00010 2.09615 A9 2.14243 -0.00003 0.00006 -0.00018 -0.00011 2.14232 A10 2.04452 0.00004 0.00000 0.00011 0.00011 2.04463 A11 2.14256 -0.00006 0.00003 -0.00022 -0.00020 2.14236 A12 2.09610 0.00002 -0.00003 0.00011 0.00009 2.09619 A13 2.13239 -0.00003 0.00010 -0.00023 -0.00013 2.13225 A14 2.03041 0.00002 -0.00002 0.00009 0.00007 2.03049 A15 2.12038 0.00001 -0.00008 0.00014 0.00006 2.12045 A16 2.10608 0.00001 -0.00012 0.00022 0.00009 2.10617 A17 2.04795 -0.00004 0.00022 -0.00049 -0.00027 2.04767 A18 2.12916 0.00003 -0.00010 0.00028 0.00018 2.12934 A19 2.15376 -0.00003 0.00008 -0.00023 -0.00015 2.15361 A20 2.15903 -0.00003 0.00008 -0.00025 -0.00017 2.15886 A21 1.97039 0.00006 -0.00016 0.00049 0.00033 1.97072 A22 2.15319 0.00002 -0.00015 0.00032 0.00016 2.15335 A23 2.15902 -0.00003 0.00016 -0.00037 -0.00021 2.15881 A24 1.97097 0.00001 -0.00001 0.00006 0.00005 1.97102 D1 0.00086 0.00000 -0.00026 0.00014 -0.00012 0.00074 D2 3.13933 0.00005 0.00163 -0.00032 0.00131 3.14064 D3 -3.13936 -0.00005 -0.00192 0.00082 -0.00109 -3.14045 D4 -0.00089 0.00001 -0.00003 0.00037 0.00034 -0.00055 D5 0.00856 -0.00004 0.00005 -0.00168 -0.00163 0.00694 D6 -3.13457 0.00000 0.00024 -0.00012 0.00013 -3.13445 D7 -3.13434 0.00000 0.00163 -0.00233 -0.00070 -3.13504 D8 0.00571 0.00004 0.00182 -0.00077 0.00105 0.00676 D9 -0.01721 0.00005 0.00055 0.00123 0.00178 -0.01543 D10 3.12464 -0.00002 -0.00028 -0.00046 -0.00074 3.12390 D11 3.12736 0.00000 -0.00125 0.00166 0.00041 3.12777 D12 -0.01397 -0.00006 -0.00207 -0.00003 -0.00211 -0.01608 D13 0.02391 -0.00004 -0.00061 -0.00113 -0.00174 0.02217 D14 -3.11580 -0.00005 -0.00157 -0.00011 -0.00168 -3.11748 D15 -3.11795 0.00002 0.00024 0.00061 0.00085 -3.11710 D16 0.02553 0.00002 -0.00072 0.00163 0.00091 0.02643 D17 0.00177 -0.00005 -0.00155 0.00120 -0.00035 0.00143 D18 3.13890 0.00019 0.00170 0.00336 0.00506 -3.13923 D19 -3.13954 -0.00012 -0.00243 -0.00058 -0.00301 3.14063 D20 -0.00241 0.00012 0.00082 0.00157 0.00239 -0.00002 D21 -0.01595 0.00000 0.00044 -0.00033 0.00012 -0.01583 D22 3.12770 -0.00002 -0.00124 0.00129 0.00005 3.12775 D23 3.12381 0.00000 0.00137 -0.00131 0.00006 3.12387 D24 -0.01572 -0.00001 -0.00031 0.00031 -0.00001 -0.01573 D25 3.14087 0.00005 0.00152 -0.00052 0.00100 -3.14131 D26 0.00279 -0.00007 -0.00008 -0.00184 -0.00192 0.00086 D27 0.00122 0.00005 0.00053 0.00052 0.00106 0.00228 D28 -3.13687 -0.00008 -0.00107 -0.00080 -0.00186 -3.13873 D29 -0.00044 0.00005 -0.00015 0.00174 0.00159 0.00115 D30 -3.14042 0.00000 -0.00035 0.00011 -0.00025 -3.14066 D31 3.13899 0.00006 0.00162 0.00004 0.00166 3.14065 D32 -0.00099 0.00001 0.00142 -0.00160 -0.00018 -0.00116 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002894 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-1.527977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546143 0.603680 0.001263 2 6 0 -1.365014 1.937267 0.049919 3 6 0 -0.575102 2.659049 -0.963093 4 6 0 0.041550 1.848483 -2.047199 5 6 0 -0.214634 0.397624 -2.030603 6 6 0 -0.957314 -0.188452 -1.072116 7 1 0 -0.881489 4.591778 -0.104194 8 1 0 -2.131186 0.073119 0.750592 9 1 0 -1.799671 2.542428 0.845549 10 6 0 -0.437994 3.993324 -0.885580 11 6 0 0.805679 2.386857 -3.012313 12 1 0 0.232470 -0.181711 -2.838524 13 1 0 -1.144175 -1.260914 -1.062025 14 1 0 1.257858 1.808444 -3.803798 15 1 0 1.032785 3.440531 -3.078671 16 1 0 0.125030 4.580034 -1.596296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.469301 1.473474 0.000000 4 C 2.875152 2.526699 1.487468 0.000000 5 C 2.438002 2.832392 2.526571 1.473397 0.000000 6 C 1.458196 2.438004 2.875106 2.469336 1.346757 7 H 4.044479 2.702587 2.137059 3.486106 4.663333 8 H 1.088699 2.133779 3.470613 3.962365 3.393158 9 H 2.129751 1.090034 2.187318 3.498521 3.922344 10 C 3.674803 2.441700 1.343539 2.485893 3.780216 11 C 4.218107 3.780384 2.485950 1.343572 2.441688 12 H 3.441612 3.922388 3.498475 2.187312 1.090077 13 H 2.183774 3.393162 3.962290 3.470571 2.133762 14 H 4.877741 4.663387 3.486097 2.136971 2.702381 15 H 4.917782 4.218686 2.769780 2.140349 3.451635 16 H 4.599609 3.451735 2.140400 2.769774 4.218595 6 7 8 9 10 6 C 0.000000 7 H 4.877829 0.000000 8 H 2.183727 4.765573 0.000000 9 H 3.441615 2.438218 2.493273 0.000000 10 C 4.218026 1.079536 4.572961 2.637437 0.000000 11 C 3.674877 4.020618 5.304528 4.657806 2.941166 12 H 2.129748 5.612812 4.305063 5.012278 4.657728 13 H 1.088667 5.936366 2.457522 4.305105 5.304418 14 H 4.044337 5.100080 5.936282 5.612811 4.020648 15 H 4.599594 3.719856 6.001119 4.922286 2.697855 16 H 4.917793 1.799886 5.559738 3.717381 1.079973 11 12 13 14 15 11 C 0.000000 12 H 2.637482 0.000000 13 H 4.572941 2.493147 0.000000 14 H 1.079571 2.438009 4.765295 0.000000 15 H 1.079912 3.717365 5.559640 1.800048 0.000000 16 H 2.697853 4.922284 6.001083 3.719956 2.078442 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 -1.848862 -0.728951 -0.008700 2 6 0 -0.690675 -1.416131 -0.012720 3 6 0 0.620376 -0.743758 0.000840 4 6 0 0.620493 0.743709 -0.001010 5 6 0 -0.690436 1.416146 0.012821 6 6 0 -1.848781 0.729142 0.008585 7 1 0 1.762328 -2.550033 0.019151 8 1 0 -2.816177 -1.228437 -0.017693 9 1 0 -0.675097 -2.505988 -0.024696 10 6 0 1.750240 -1.470568 0.016778 11 6 0 1.750470 1.470407 -0.016753 12 1 0 -0.674821 2.506045 0.024812 13 1 0 -2.815954 1.228826 0.017976 14 1 0 1.762417 2.549912 -0.018001 15 1 0 2.740226 1.038647 -0.029989 16 1 0 2.740131 -1.038946 0.029390 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177871 2.3558088 1.3601951 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 186.6668461509 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_IRCxylxyleneE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000018 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) = 0.872905968320E-01 A.U. after 9 cycles NFock= 8 Conv=0.68D-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 -0.000029411 -0.000044354 -0.000006663 2 6 0.000014333 0.000064326 -0.000026191 3 6 -0.000044130 -0.000039607 -0.000007862 4 6 0.000009968 0.000003778 0.000041845 5 6 0.000046027 -0.000040457 0.000001387 6 6 -0.000004850 0.000023867 -0.000022368 7 1 0.000018254 -0.000030398 0.000012563 8 1 0.000003605 -0.000002683 -0.000004031 9 1 0.000014508 -0.000006601 0.000008502 10 6 -0.000005016 0.000085220 -0.000001043 11 6 0.000016548 -0.000029069 -0.000036198 12 1 -0.000029605 0.000015233 -0.000000252 13 1 0.000007284 -0.000009464 0.000020643 14 1 -0.000011369 0.000015753 0.000023625 15 1 -0.000003667 0.000017314 0.000004949 16 1 -0.000002481 -0.000022857 -0.000008905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085220 RMS 0.000026321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000043611 RMS 0.000012767 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.52D-06 DEPred=-1.53D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 8.89D-03 DXNew= 5.0454D-01 2.6668D-02 Trust test= 9.97D-01 RLast= 8.89D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01036 0.01458 0.01577 0.01794 0.01915 Eigenvalues --- 0.02010 0.02112 0.02182 0.02435 0.02629 Eigenvalues --- 0.02836 0.02838 0.04292 0.15202 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16013 0.21903 0.22312 0.24413 0.24876 Eigenvalues --- 0.25001 0.32757 0.33252 0.34085 0.34764 Eigenvalues --- 0.34955 0.34964 0.35026 0.35319 0.35934 Eigenvalues --- 0.35965 0.35998 0.36645 0.53108 0.54860 Eigenvalues --- 0.56352 0.56434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.38082206D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96669 0.01883 0.01448 Iteration 1 RMS(Cart)= 0.00025485 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54491 0.00004 0.00000 0.00008 0.00008 2.54500 R2 2.75559 0.00000 0.00000 0.00000 0.00000 2.75559 R3 2.05734 0.00000 0.00000 -0.00001 -0.00001 2.05733 R4 2.78446 -0.00003 0.00000 -0.00009 -0.00009 2.78437 R5 2.05987 0.00000 0.00001 -0.00003 -0.00002 2.05985 R6 2.81091 -0.00001 -0.00001 0.00000 -0.00001 2.81089 R7 2.53892 0.00003 0.00000 0.00006 0.00006 2.53898 R8 2.78432 0.00001 0.00000 0.00004 0.00004 2.78436 R9 2.53898 0.00001 0.00000 0.00002 0.00002 2.53900 R10 2.54500 -0.00001 0.00000 -0.00001 -0.00001 2.54499 R11 2.05995 -0.00002 0.00002 -0.00011 -0.00008 2.05986 R12 2.05728 0.00001 0.00000 0.00002 0.00002 2.05731 R13 2.04003 -0.00002 0.00003 -0.00009 -0.00007 2.03996 R14 2.04085 -0.00001 0.00002 -0.00006 -0.00004 2.04081 R15 2.04009 -0.00003 0.00002 -0.00013 -0.00011 2.03999 R16 2.04074 0.00002 0.00001 0.00002 0.00003 2.04077 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12939 0.00001 0.00000 0.00003 0.00003 2.12942 A3 2.04756 0.00000 0.00000 -0.00003 -0.00003 2.04753 A4 2.13216 0.00000 0.00000 -0.00001 -0.00001 2.13215 A5 2.12058 0.00000 0.00001 -0.00004 -0.00003 2.12056 A6 2.03044 0.00000 -0.00002 0.00006 0.00004 2.03048 A7 2.04471 0.00000 0.00000 0.00000 0.00000 2.04471 A8 2.09615 0.00000 -0.00001 0.00004 0.00003 2.09618 A9 2.14232 0.00000 0.00001 -0.00003 -0.00002 2.14230 A10 2.04463 0.00002 0.00000 0.00006 0.00006 2.04469 A11 2.14236 -0.00002 0.00001 -0.00008 -0.00008 2.14229 A12 2.09619 0.00000 0.00000 0.00002 0.00002 2.09620 A13 2.13225 -0.00001 0.00001 -0.00008 -0.00007 2.13218 A14 2.03049 0.00001 0.00000 0.00003 0.00003 2.03051 A15 2.12045 0.00001 -0.00001 0.00005 0.00005 2.12049 A16 2.10617 0.00000 -0.00001 0.00004 0.00003 2.10621 A17 2.04767 -0.00001 0.00002 -0.00014 -0.00011 2.04756 A18 2.12934 0.00001 -0.00001 0.00009 0.00008 2.12942 A19 2.15361 -0.00002 0.00001 -0.00012 -0.00011 2.15350 A20 2.15886 -0.00002 0.00001 -0.00012 -0.00011 2.15875 A21 1.97072 0.00003 -0.00002 0.00024 0.00022 1.97093 A22 2.15335 0.00001 -0.00001 0.00006 0.00005 2.15340 A23 2.15881 -0.00001 0.00002 -0.00011 -0.00009 2.15872 A24 1.97102 0.00001 0.00000 0.00004 0.00004 1.97107 D1 0.00074 0.00001 -0.00001 0.00034 0.00033 0.00106 D2 3.14064 0.00001 0.00006 0.00060 0.00066 3.14130 D3 -3.14045 0.00000 -0.00008 -0.00003 -0.00011 -3.14056 D4 -0.00055 0.00000 -0.00001 0.00024 0.00022 -0.00033 D5 0.00694 0.00000 0.00006 -0.00024 -0.00018 0.00676 D6 -3.13445 -0.00001 0.00001 -0.00039 -0.00038 -3.13483 D7 -3.13504 0.00001 0.00012 0.00011 0.00024 -3.13481 D8 0.00676 0.00000 0.00008 -0.00004 0.00003 0.00680 D9 -0.01543 -0.00001 -0.00003 -0.00022 -0.00024 -0.01568 D10 3.12390 0.00000 0.00001 0.00022 0.00023 3.12413 D11 3.12777 -0.00001 -0.00009 -0.00047 -0.00056 3.12721 D12 -0.01608 0.00000 -0.00006 -0.00003 -0.00009 -0.01617 D13 0.02217 0.00000 0.00002 0.00000 0.00002 0.02219 D14 -3.11748 0.00000 -0.00004 -0.00003 -0.00007 -3.11755 D15 -3.11710 -0.00001 -0.00001 -0.00045 -0.00046 -3.11756 D16 0.02643 -0.00001 -0.00007 -0.00048 -0.00055 0.02588 D17 0.00143 0.00002 -0.00008 0.00054 0.00046 0.00189 D18 -3.13923 0.00000 -0.00006 0.00014 0.00007 -3.13915 D19 3.14063 0.00003 -0.00005 0.00101 0.00096 3.14159 D20 -0.00002 0.00001 -0.00003 0.00060 0.00057 0.00055 D21 -0.01583 0.00000 0.00002 0.00009 0.00012 -0.01572 D22 3.12775 -0.00001 -0.00008 -0.00037 -0.00045 3.12731 D23 3.12387 0.00000 0.00008 0.00012 0.00020 3.12407 D24 -0.01573 -0.00001 -0.00002 -0.00034 -0.00036 -0.01609 D25 -3.14131 0.00000 0.00006 -0.00004 0.00002 -3.14129 D26 0.00086 0.00000 0.00006 -0.00019 -0.00013 0.00073 D27 0.00228 0.00000 0.00000 -0.00007 -0.00007 0.00221 D28 -3.13873 0.00000 0.00000 -0.00022 -0.00022 -3.13895 D29 0.00115 0.00000 -0.00006 0.00001 -0.00005 0.00110 D30 -3.14066 0.00000 -0.00001 0.00018 0.00016 -3.14050 D31 3.14065 0.00001 0.00004 0.00050 0.00054 3.14119 D32 -0.00116 0.00002 0.00009 0.00066 0.00076 -0.00041 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001108 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-7.173171D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4735 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,16) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0796 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6783 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0051 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3166 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1637 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5005 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3357 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1535 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1004 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7459 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1488 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7484 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1027 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.169 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3382 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4926 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6749 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3231 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.002 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3927 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.6936 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9137 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3778 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.6908 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9314 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0422 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9453 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9346 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0315 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.3974 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.5905 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6248 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3874 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.8842 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.9864 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.208 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.9214 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.2702 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.6185 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.5967 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.5146 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0817 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -179.8644 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.9448 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -0.0013 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.9072 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.207 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 178.9846 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.9012 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -179.9841 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 0.0495 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 0.1305 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) -179.836 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.066 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.9467 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 179.946 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0667 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546143 0.603680 0.001263 2 6 0 -1.365014 1.937267 0.049919 3 6 0 -0.575102 2.659049 -0.963093 4 6 0 0.041550 1.848483 -2.047199 5 6 0 -0.214634 0.397624 -2.030603 6 6 0 -0.957314 -0.188452 -1.072116 7 1 0 -0.881489 4.591778 -0.104194 8 1 0 -2.131186 0.073119 0.750592 9 1 0 -1.799671 2.542428 0.845549 10 6 0 -0.437994 3.993324 -0.885580 11 6 0 0.805679 2.386857 -3.012313 12 1 0 0.232470 -0.181711 -2.838524 13 1 0 -1.144175 -1.260914 -1.062025 14 1 0 1.257858 1.808444 -3.803798 15 1 0 1.032785 3.440531 -3.078671 16 1 0 0.125030 4.580034 -1.596296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.469301 1.473474 0.000000 4 C 2.875152 2.526699 1.487468 0.000000 5 C 2.438002 2.832392 2.526571 1.473397 0.000000 6 C 1.458196 2.438004 2.875106 2.469336 1.346757 7 H 4.044479 2.702587 2.137059 3.486106 4.663333 8 H 1.088699 2.133779 3.470613 3.962365 3.393158 9 H 2.129751 1.090034 2.187318 3.498521 3.922344 10 C 3.674803 2.441700 1.343539 2.485893 3.780216 11 C 4.218107 3.780384 2.485950 1.343572 2.441688 12 H 3.441612 3.922388 3.498475 2.187312 1.090077 13 H 2.183774 3.393162 3.962290 3.470571 2.133762 14 H 4.877741 4.663387 3.486097 2.136971 2.702381 15 H 4.917782 4.218686 2.769780 2.140349 3.451635 16 H 4.599609 3.451735 2.140400 2.769774 4.218595 6 7 8 9 10 6 C 0.000000 7 H 4.877829 0.000000 8 H 2.183727 4.765573 0.000000 9 H 3.441615 2.438218 2.493273 0.000000 10 C 4.218026 1.079536 4.572961 2.637437 0.000000 11 C 3.674877 4.020618 5.304528 4.657806 2.941166 12 H 2.129748 5.612812 4.305063 5.012278 4.657728 13 H 1.088667 5.936366 2.457522 4.305105 5.304418 14 H 4.044337 5.100080 5.936282 5.612811 4.020648 15 H 4.599594 3.719856 6.001119 4.922286 2.697855 16 H 4.917793 1.799886 5.559738 3.717381 1.079973 11 12 13 14 15 11 C 0.000000 12 H 2.637482 0.000000 13 H 4.572941 2.493147 0.000000 14 H 1.079571 2.438009 4.765295 0.000000 15 H 1.079912 3.717365 5.559640 1.800048 0.000000 16 H 2.697853 4.922284 6.001083 3.719956 2.078442 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 -1.848862 -0.728951 -0.008700 2 6 0 -0.690675 -1.416131 -0.012720 3 6 0 0.620376 -0.743758 0.000840 4 6 0 0.620493 0.743709 -0.001010 5 6 0 -0.690436 1.416146 0.012821 6 6 0 -1.848781 0.729142 0.008585 7 1 0 1.762328 -2.550033 0.019151 8 1 0 -2.816177 -1.228437 -0.017693 9 1 0 -0.675097 -2.505988 -0.024696 10 6 0 1.750240 -1.470568 0.016778 11 6 0 1.750470 1.470407 -0.016753 12 1 0 -0.674821 2.506045 0.024812 13 1 0 -2.815954 1.228826 0.017976 14 1 0 1.762417 2.549912 -0.018001 15 1 0 2.740226 1.038647 -0.029989 16 1 0 2.740131 -1.038946 0.029390 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177871 2.3558088 1.3601951 ********************************************************************** 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 -- -1.08633 -1.00941 -0.98689 -0.89957 -0.83292 Alpha occ. eigenvalues -- -0.76411 -0.71659 -0.62562 -0.60217 -0.58935 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50336 -0.48947 -0.48379 Alpha occ. eigenvalues -- -0.44509 -0.42333 -0.39635 -0.39490 -0.31571 Alpha virt. eigenvalues -- -0.02501 0.04201 0.04230 0.09829 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20137 0.21488 0.21790 0.22058 0.22226 Alpha virt. eigenvalues -- 0.22521 0.22715 0.23027 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138156 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937856 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937879 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169451 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138132 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 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 H 0.843594 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853869 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849260 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366054 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366017 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849262 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853874 0.000000 0.000000 0.000000 14 H 0.000000 0.843593 0.000000 0.000000 15 H 0.000000 0.000000 0.841792 0.000000 16 H 0.000000 0.000000 0.000000 0.841789 Mulliken charges: 1 1 C -0.138156 2 C -0.169421 3 C 0.062144 4 C 0.062121 5 C -0.169451 6 C -0.138132 7 H 0.156406 8 H 0.146131 9 H 0.150740 10 C -0.366054 11 C -0.366017 12 H 0.150738 13 H 0.146126 14 H 0.156407 15 H 0.158208 16 H 0.158211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007975 2 C -0.018681 3 C 0.062144 4 C 0.062121 5 C -0.018714 6 C 0.007995 10 C -0.051437 11 C -0.051402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2467 Y= 0.0001 Z= 0.0006 Tot= 0.2467 N-N= 1.866668461509D+02 E-N=-3.231308463152D+02 KE=-2.480820827566D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H8|VHP115|17-Dec-2017|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,-1.5461427818,0.6036800113,0.0012631495|C,-1. 3650143137,1.9372670347,0.049918648|C,-0.5751019325,2.659049197,-0.963 0932737|C,0.04154953,1.8484833697,-2.047199134|C,-0.2146339541,0.39762 381,-2.0306029438|C,-0.957313539,-0.1884516852,-1.0721162404|H,-0.8814 890905,4.5917778819,-0.1041942443|H,-2.1311864794,0.0731187765,0.75059 21958|H,-1.7996710508,2.542428083,0.84554943|C,-0.4379938129,3.9933244 573,-0.8855799138|C,0.8056789019,2.386856501,-3.0123134131|H,0.2324700 665,-0.1817108041,-2.838524033|H,-1.1441754194,-1.2609140768,-1.062024 975|H,1.2578575535,1.8084437061,-3.8037976952|H,1.0327845328,3.4405305 371,-3.0786711298|H,0.1250301897,4.5800337605,-1.5962964274||Version=E M64W-G09RevD.01|State=1-A|HF=0.0872906|RMSD=6.771e-009|RMSF=2.632e-005 |Dipole=-0.0388989,-0.0803967,0.0379567|PG=C01 [X(C8H8)]||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 19:40:43 2017. 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_IRCxylxyleneE_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5461427818,0.6036800113,0.0012631495 C,0,-1.3650143137,1.9372670347,0.049918648 C,0,-0.5751019325,2.659049197,-0.9630932737 C,0,0.04154953,1.8484833697,-2.047199134 C,0,-0.2146339541,0.39762381,-2.0306029438 C,0,-0.957313539,-0.1884516852,-1.0721162404 H,0,-0.8814890905,4.5917778819,-0.1041942443 H,0,-2.1311864794,0.0731187765,0.7505921958 H,0,-1.7996710508,2.542428083,0.84554943 C,0,-0.4379938129,3.9933244573,-0.8855799138 C,0,0.8056789019,2.386856501,-3.0123134131 H,0,0.2324700665,-0.1817108041,-2.838524033 H,0,-1.1441754194,-1.2609140768,-1.062024975 H,0,1.2578575535,1.8084437061,-3.8037976952 H,0,1.0327845328,3.4405305371,-3.0786711298 H,0,0.1250301897,4.5800337605,-1.5962964274 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4735 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6783 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0051 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3166 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1637 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.5005 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3357 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1535 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1004 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7459 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1488 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7484 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1027 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.169 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3382 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4926 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6749 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3231 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.002 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3927 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 123.6936 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 112.9137 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.3778 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 123.6908 calculate D2E/DX2 analytically ! ! A24 A(14,11,15) 112.9314 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0422 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9453 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9346 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0315 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.3974 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.5905 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6248 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3874 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.8842 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.9864 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.208 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.9214 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.2702 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.6185 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.5967 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.5146 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.0817 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -179.8644 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.9448 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -0.0013 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.9072 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.207 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 178.9846 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -0.9012 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -179.9841 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 0.0495 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) 0.1305 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) -179.836 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.066 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) -179.9467 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 179.946 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) -0.0667 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546143 0.603680 0.001263 2 6 0 -1.365014 1.937267 0.049919 3 6 0 -0.575102 2.659049 -0.963093 4 6 0 0.041550 1.848483 -2.047199 5 6 0 -0.214634 0.397624 -2.030603 6 6 0 -0.957314 -0.188452 -1.072116 7 1 0 -0.881489 4.591778 -0.104194 8 1 0 -2.131186 0.073119 0.750592 9 1 0 -1.799671 2.542428 0.845549 10 6 0 -0.437994 3.993324 -0.885580 11 6 0 0.805679 2.386857 -3.012313 12 1 0 0.232470 -0.181711 -2.838524 13 1 0 -1.144175 -1.260914 -1.062025 14 1 0 1.257858 1.808444 -3.803798 15 1 0 1.032785 3.440531 -3.078671 16 1 0 0.125030 4.580034 -1.596296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.469301 1.473474 0.000000 4 C 2.875152 2.526699 1.487468 0.000000 5 C 2.438002 2.832392 2.526571 1.473397 0.000000 6 C 1.458196 2.438004 2.875106 2.469336 1.346757 7 H 4.044479 2.702587 2.137059 3.486106 4.663333 8 H 1.088699 2.133779 3.470613 3.962365 3.393158 9 H 2.129751 1.090034 2.187318 3.498521 3.922344 10 C 3.674803 2.441700 1.343539 2.485893 3.780216 11 C 4.218107 3.780384 2.485950 1.343572 2.441688 12 H 3.441612 3.922388 3.498475 2.187312 1.090077 13 H 2.183774 3.393162 3.962290 3.470571 2.133762 14 H 4.877741 4.663387 3.486097 2.136971 2.702381 15 H 4.917782 4.218686 2.769780 2.140349 3.451635 16 H 4.599609 3.451735 2.140400 2.769774 4.218595 6 7 8 9 10 6 C 0.000000 7 H 4.877829 0.000000 8 H 2.183727 4.765573 0.000000 9 H 3.441615 2.438218 2.493273 0.000000 10 C 4.218026 1.079536 4.572961 2.637437 0.000000 11 C 3.674877 4.020618 5.304528 4.657806 2.941166 12 H 2.129748 5.612812 4.305063 5.012278 4.657728 13 H 1.088667 5.936366 2.457522 4.305105 5.304418 14 H 4.044337 5.100080 5.936282 5.612811 4.020648 15 H 4.599594 3.719856 6.001119 4.922286 2.697855 16 H 4.917793 1.799886 5.559738 3.717381 1.079973 11 12 13 14 15 11 C 0.000000 12 H 2.637482 0.000000 13 H 4.572941 2.493147 0.000000 14 H 1.079571 2.438009 4.765295 0.000000 15 H 1.079912 3.717365 5.559640 1.800048 0.000000 16 H 2.697853 4.922284 6.001083 3.719956 2.078442 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 -1.848862 -0.728951 -0.008700 2 6 0 -0.690675 -1.416131 -0.012720 3 6 0 0.620376 -0.743758 0.000840 4 6 0 0.620493 0.743709 -0.001010 5 6 0 -0.690436 1.416146 0.012821 6 6 0 -1.848781 0.729142 0.008585 7 1 0 1.762328 -2.550033 0.019151 8 1 0 -2.816177 -1.228437 -0.017693 9 1 0 -0.675097 -2.505988 -0.024696 10 6 0 1.750240 -1.470568 0.016778 11 6 0 1.750470 1.470407 -0.016753 12 1 0 -0.674821 2.506045 0.024812 13 1 0 -2.815954 1.228826 0.017976 14 1 0 1.762417 2.549912 -0.018001 15 1 0 2.740226 1.038647 -0.029989 16 1 0 2.740131 -1.038946 0.029390 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177871 2.3558088 1.3601951 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 186.6668461509 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_IRCxylxyleneE_vhp115.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) = 0.872905968328E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-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=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.89D-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=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.91D-08 Max=2.69D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.01D-09 Max=6.08D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 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 -- -1.08633 -1.00941 -0.98689 -0.89957 -0.83292 Alpha occ. eigenvalues -- -0.76411 -0.71659 -0.62562 -0.60217 -0.58935 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50336 -0.48947 -0.48379 Alpha occ. eigenvalues -- -0.44509 -0.42333 -0.39635 -0.39490 -0.31571 Alpha virt. eigenvalues -- -0.02501 0.04201 0.04230 0.09829 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20137 0.21488 0.21790 0.22058 0.22226 Alpha virt. eigenvalues -- 0.22521 0.22715 0.23027 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138156 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937856 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937879 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169451 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138132 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 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 H 0.843594 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853869 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849260 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366054 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366017 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849262 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853874 0.000000 0.000000 0.000000 14 H 0.000000 0.843593 0.000000 0.000000 15 H 0.000000 0.000000 0.841792 0.000000 16 H 0.000000 0.000000 0.000000 0.841789 Mulliken charges: 1 1 C -0.138156 2 C -0.169421 3 C 0.062144 4 C 0.062121 5 C -0.169451 6 C -0.138132 7 H 0.156406 8 H 0.146131 9 H 0.150740 10 C -0.366054 11 C -0.366017 12 H 0.150738 13 H 0.146126 14 H 0.156407 15 H 0.158208 16 H 0.158211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007975 2 C -0.018681 3 C 0.062144 4 C 0.062121 5 C -0.018714 6 C 0.007995 10 C -0.051437 11 C -0.051402 APT charges: 1 1 C -0.153164 2 C -0.193694 3 C 0.072292 4 C 0.072268 5 C -0.193734 6 C -0.153131 7 H 0.221132 8 H 0.178360 9 H 0.172886 10 C -0.463407 11 C -0.463368 12 H 0.172876 13 H 0.178357 14 H 0.221119 15 H 0.165583 16 H 0.165576 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025196 2 C -0.020808 3 C 0.072292 4 C 0.072268 5 C -0.020858 6 C 0.025226 10 C -0.076699 11 C -0.076666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2467 Y= 0.0001 Z= 0.0006 Tot= 0.2467 N-N= 1.866668461509D+02 E-N=-3.231308463175D+02 KE=-2.480820827452D+01 Exact polarizability: 107.309 0.006 101.885 0.003 -0.327 13.040 Approx polarizability: 84.756 0.002 65.471 0.003 -0.103 8.432 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 --- -1.1471 -1.0553 -0.0228 0.2852 0.3753 3.3473 Low frequencies --- 6.9079 194.3706 337.0672 Diagonal vibrational polarizability: 2.7407213 2.6612823 10.7982005 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 -- 6.8635 194.3706 337.0672 Red. masses -- 3.1295 3.1738 2.5161 Frc consts -- 0.0001 0.0706 0.1684 IR Inten -- 0.0001 0.8178 0.0685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 -0.03 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 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 7 1 0.00 0.00 -0.25 0.01 0.00 -0.22 0.36 0.24 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 0.01 -0.01 9 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 0.23 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 0.03 0.00 13 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 -0.01 0.01 14 1 0.00 0.00 0.25 -0.01 0.00 -0.22 0.36 -0.24 0.00 15 1 0.01 0.00 0.41 -0.01 0.00 -0.28 -0.01 -0.49 0.00 16 1 0.01 0.00 -0.41 0.01 0.00 -0.28 -0.01 0.49 0.00 4 5 6 A A A Frequencies -- 386.2890 410.7725 419.8777 Red. masses -- 2.0942 2.2781 2.9219 Frc consts -- 0.1841 0.2265 0.3035 IR Inten -- 0.0002 9.2463 2.1485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.01 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.01 0.01 -0.11 0.07 0.02 0.01 3 6 0.00 0.00 -0.10 0.00 0.01 0.20 -0.02 0.19 -0.01 4 6 0.00 0.00 0.10 0.00 0.01 0.20 0.02 0.19 -0.01 5 6 0.00 0.00 0.09 -0.01 0.01 -0.11 -0.07 0.02 0.01 6 6 0.00 0.00 -0.17 -0.01 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 -0.13 -0.02 -0.01 -0.47 -0.47 -0.05 0.03 8 1 0.00 -0.01 0.58 0.01 -0.01 -0.02 0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 0.02 0.01 -0.45 0.22 0.02 0.04 10 6 0.00 0.00 0.03 0.00 -0.01 -0.06 -0.17 -0.04 0.00 11 6 0.00 0.00 -0.03 0.00 -0.01 -0.06 0.17 -0.04 0.00 12 1 0.00 0.00 0.10 -0.02 0.01 -0.45 -0.22 0.02 0.04 13 1 0.00 0.01 -0.58 -0.01 -0.01 -0.02 -0.04 -0.18 0.00 14 1 0.00 0.00 0.13 0.02 -0.01 -0.47 0.47 -0.05 0.03 15 1 -0.01 -0.01 -0.30 0.00 -0.03 0.13 0.06 -0.32 -0.01 16 1 -0.01 0.01 0.30 0.00 -0.03 0.13 -0.06 -0.32 -0.01 7 8 9 A A A Frequencies -- 473.6897 553.9154 576.5032 Red. masses -- 4.7161 6.8342 1.0732 Frc consts -- 0.6235 1.2354 0.2101 IR Inten -- 0.4282 0.8617 12.3179 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.12 0.00 -0.28 0.02 0.00 0.00 0.00 0.01 2 6 0.18 0.11 0.01 -0.05 0.36 0.00 0.00 0.00 -0.02 3 6 0.19 -0.01 -0.02 0.17 0.02 0.00 0.00 0.00 0.05 4 6 -0.19 -0.01 -0.02 0.17 -0.02 0.00 0.00 0.00 0.05 5 6 -0.18 0.11 0.01 -0.05 -0.36 0.00 0.00 0.00 -0.02 6 6 -0.17 0.12 0.00 -0.28 -0.02 0.00 0.00 0.00 0.01 7 1 -0.13 -0.18 0.04 0.16 -0.02 0.03 -0.01 0.00 0.43 8 1 0.24 -0.04 0.00 -0.16 -0.20 0.01 0.00 0.00 -0.11 9 1 0.08 0.11 0.03 -0.04 0.33 -0.02 0.00 0.00 -0.25 10 6 0.11 -0.17 0.01 0.16 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.11 -0.17 0.01 0.16 0.02 0.00 0.00 0.00 -0.01 12 1 -0.08 0.11 0.03 -0.04 -0.33 0.02 0.00 0.00 -0.25 13 1 -0.24 -0.04 0.00 -0.16 0.20 -0.01 0.00 0.00 -0.11 14 1 0.13 -0.18 0.04 0.16 0.02 -0.03 0.01 0.00 0.43 15 1 -0.20 -0.40 -0.01 0.17 0.03 0.02 -0.01 0.00 -0.48 16 1 0.20 -0.40 -0.01 0.17 -0.03 -0.02 0.01 0.00 -0.48 10 11 12 A A A Frequencies -- 595.0510 707.7546 805.4550 Red. masses -- 1.1194 2.6664 1.2655 Frc consts -- 0.2335 0.7869 0.4837 IR Inten -- 0.0033 0.0036 72.8605 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.01 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 -0.01 0.07 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 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 -0.01 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 -0.01 0.00 0.05 7 1 -0.01 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 0.01 0.01 -0.60 9 1 0.00 0.00 -0.20 0.01 0.00 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.20 0.01 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 -0.12 0.00 0.00 -0.06 -0.01 0.01 -0.60 14 1 -0.01 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 15 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.01 0.00 0.16 16 1 0.00 0.00 -0.48 0.00 0.00 0.08 -0.01 0.00 0.16 13 14 15 A A A Frequencies -- 817.6381 836.6676 895.8043 Red. masses -- 5.9398 3.4513 1.5248 Frc consts -- 2.3396 1.4235 0.7209 IR Inten -- 2.0940 0.7509 0.0025 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 -0.22 -0.01 0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 -0.01 0.01 -0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 -0.01 0.01 -0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 -0.22 -0.01 0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.02 0.06 0.00 -0.49 0.13 -0.01 0.00 0.00 -0.06 8 1 0.33 0.05 0.06 0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 -0.21 0.04 0.26 0.15 0.01 0.00 -0.01 0.56 10 6 -0.15 0.05 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 0.05 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 -0.21 0.04 0.26 -0.15 -0.01 0.00 0.01 -0.56 13 1 -0.33 0.05 0.06 0.14 0.11 0.00 0.00 0.00 -0.39 14 1 0.02 0.06 0.00 -0.49 -0.13 0.01 0.00 0.00 0.06 15 1 0.22 0.23 -0.03 -0.03 0.11 0.00 0.00 0.00 0.10 16 1 -0.22 0.23 -0.03 -0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.5240 954.1331 958.9446 Red. masses -- 1.5679 1.5648 1.4496 Frc consts -- 0.8364 0.8393 0.7854 IR Inten -- 5.9364 2.6813 0.0372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.08 2 6 -0.05 -0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 5 6 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 -0.43 0.04 0.00 -0.42 0.04 -0.01 -0.01 0.00 -0.02 8 1 -0.08 0.05 0.00 -0.08 0.16 0.01 0.00 0.01 -0.42 9 1 -0.06 -0.07 0.00 -0.11 -0.08 -0.01 0.00 -0.01 0.54 10 6 0.09 0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 11 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 12 1 -0.05 0.07 0.00 0.11 -0.08 -0.01 0.00 -0.01 0.54 13 1 -0.08 -0.05 0.00 0.08 0.17 0.01 0.00 0.01 -0.42 14 1 -0.42 -0.04 0.00 0.43 0.04 -0.01 0.01 0.00 -0.02 15 1 0.27 0.44 -0.01 -0.25 -0.42 0.01 -0.01 -0.01 -0.10 16 1 0.27 -0.45 0.01 0.25 -0.41 0.01 0.01 -0.01 -0.10 19 20 21 A A A Frequencies -- 983.7690 1029.2638 1036.8587 Red. masses -- 1.6671 1.3925 1.3613 Frc consts -- 0.9506 0.8692 0.8623 IR Inten -- 0.0000 0.0201 187.9126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 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 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.05 0.00 0.00 -0.48 0.01 0.00 -0.49 8 1 0.00 -0.01 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 12 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.01 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.05 0.00 0.00 0.49 -0.01 0.00 -0.49 15 1 0.00 0.00 -0.07 0.01 0.00 0.49 -0.01 0.00 -0.48 16 1 0.00 0.00 0.07 0.01 0.00 -0.49 0.01 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1352 1163.5994 1194.5370 Red. masses -- 1.8782 1.4193 1.0639 Frc consts -- 1.3369 1.1323 0.8944 IR Inten -- 3.3459 16.1422 3.3876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 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 -0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 5 6 0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 6 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 -0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 8 1 0.03 -0.34 0.00 -0.26 0.50 0.01 -0.29 0.56 0.01 9 1 0.58 -0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 10 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 1 0.58 0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 13 1 0.03 0.34 0.00 0.26 0.50 0.01 -0.29 -0.56 -0.01 14 1 0.07 0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 15 1 -0.03 -0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 16 1 -0.03 0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.0561 1314.9662 1330.1340 Red. masses -- 1.3564 1.2501 1.1722 Frc consts -- 1.2850 1.2736 1.2220 IR Inten -- 0.0115 7.4019 33.1558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 2 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 -0.02 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 -0.07 0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 5 6 0.01 -0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 6 6 0.00 -0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 7 1 0.14 -0.02 0.00 0.43 0.01 0.01 0.44 0.02 0.01 8 1 0.00 -0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 9 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 10 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 11 6 0.01 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 12 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 13 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 14 1 -0.14 -0.02 0.00 -0.43 0.01 0.01 0.44 -0.02 -0.01 15 1 0.04 0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 16 1 -0.04 0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6125 1378.1350 1414.8548 Red. masses -- 1.5150 1.7715 6.0094 Frc consts -- 1.6379 1.9824 7.0877 IR Inten -- 2.0729 4.0886 23.3446 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 0.21 0.00 2 6 0.08 0.05 0.00 -0.06 0.01 0.00 -0.19 -0.13 0.00 3 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.00 4 6 0.07 -0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.00 5 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 -0.19 0.13 0.00 6 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 0.00 7 1 0.34 0.04 0.00 -0.34 -0.04 0.00 0.23 0.02 0.00 8 1 -0.15 0.32 0.00 0.12 -0.12 0.00 0.24 -0.36 0.00 9 1 -0.20 0.03 0.00 0.53 0.03 0.00 0.08 -0.06 0.00 10 6 -0.04 0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 11 6 0.04 0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 12 1 0.20 0.03 0.00 0.53 -0.03 0.00 0.08 0.06 0.00 13 1 0.15 0.32 0.00 0.12 0.12 0.00 0.24 0.36 0.00 14 1 -0.34 0.04 0.00 -0.34 0.04 0.00 0.23 -0.02 0.00 15 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 -0.06 -0.12 0.00 16 1 0.15 -0.41 0.00 -0.04 0.19 0.00 -0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.8459 1748.6807 1748.8172 Red. masses -- 10.1082 9.6367 9.5583 Frc consts -- 17.5340 17.3621 17.2234 IR Inten -- 0.3052 1.1820 1.0531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 0.00 0.06 0.00 0.00 -0.27 0.18 0.00 2 6 0.40 -0.18 0.00 -0.07 0.01 0.00 0.22 -0.13 0.00 3 6 -0.14 0.08 0.00 0.10 -0.13 0.00 0.47 -0.33 0.01 4 6 -0.14 -0.08 0.00 0.48 0.35 -0.01 -0.04 0.03 0.00 5 6 0.40 0.18 0.00 0.19 0.12 0.00 -0.14 -0.05 0.00 6 6 -0.31 -0.30 0.00 -0.24 -0.17 0.00 0.14 0.05 0.00 7 1 0.01 -0.06 0.00 -0.04 0.05 0.00 0.01 0.25 0.00 8 1 -0.22 0.05 0.00 -0.04 0.11 0.00 -0.08 -0.15 0.00 9 1 -0.04 -0.16 0.00 0.07 0.01 0.00 0.10 -0.13 0.00 10 6 0.07 -0.06 0.00 -0.08 0.06 0.00 -0.41 0.26 -0.01 11 6 0.07 0.06 0.00 -0.42 -0.27 0.01 0.04 0.01 0.00 12 1 -0.04 0.17 0.00 0.11 0.12 0.00 0.04 -0.04 0.00 13 1 -0.22 -0.05 0.00 -0.09 0.12 0.00 -0.01 -0.15 0.00 14 1 0.01 0.06 0.00 0.00 -0.25 0.00 -0.04 0.02 0.00 15 1 0.03 -0.01 0.00 -0.24 0.13 0.00 0.03 -0.02 0.00 16 1 0.03 0.01 0.00 -0.04 -0.02 0.00 -0.24 -0.13 0.00 34 35 36 A A A Frequencies -- 1766.1016 2726.8761 2726.9807 Red. masses -- 9.7949 1.0952 1.0946 Frc consts -- 18.0003 4.7981 4.7958 IR Inten -- 0.0357 41.2404 39.2566 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.30 -0.12 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.35 0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.12 0.00 -0.05 0.64 0.00 -0.01 0.14 0.00 8 1 0.04 0.20 0.00 0.03 0.01 0.00 0.02 0.01 0.00 9 1 0.10 0.15 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 10 6 -0.19 0.12 0.00 -0.05 -0.07 0.00 -0.01 -0.02 0.00 11 6 0.19 0.12 0.00 -0.01 0.02 0.00 0.05 -0.07 0.00 12 1 -0.10 0.15 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 13 1 -0.03 0.20 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 14 1 -0.02 0.12 0.00 -0.01 -0.14 0.00 0.05 0.64 0.00 15 1 0.10 -0.04 0.00 0.15 -0.05 0.00 -0.67 0.24 0.01 16 1 -0.10 -0.05 0.00 0.68 0.24 0.01 0.14 0.06 0.00 37 38 39 A A A Frequencies -- 2744.9429 2748.5451 2755.5964 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7502 4.7593 4.8019 IR Inten -- 97.4135 38.8085 97.6228 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 2 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 6 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 7 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 8 1 -0.39 -0.20 0.00 -0.32 -0.17 0.00 0.49 0.25 0.00 9 1 -0.01 0.54 0.01 -0.01 0.61 0.01 -0.01 0.44 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.55 0.01 -0.01 -0.60 -0.01 0.01 0.44 0.00 13 1 0.39 -0.20 0.00 -0.31 0.16 0.00 -0.49 0.25 0.00 14 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 15 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 16 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 40 41 42 A A A Frequencies -- 2764.4254 2781.8798 2788.6616 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8075 4.8319 IR Inten -- 190.8144 238.3021 115.5849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.00 -0.06 0.00 0.01 -0.52 0.00 -0.01 0.53 0.00 8 1 0.54 0.27 0.00 -0.03 -0.02 0.00 0.06 0.03 0.00 9 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 -0.04 0.03 0.00 0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 0.03 0.00 0.04 0.03 0.00 12 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 13 1 0.54 -0.27 -0.01 0.03 -0.02 0.00 0.06 -0.03 0.00 14 1 0.00 0.06 0.00 -0.01 -0.52 0.00 -0.01 -0.52 0.00 15 1 0.07 -0.03 0.00 -0.43 0.19 0.01 -0.42 0.18 0.01 16 1 0.07 0.03 0.00 0.43 0.19 0.01 -0.42 -0.18 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 -- 560.86407 766.081351326.82528 X 1.00000 -0.00002 0.00000 Y 0.00002 1.00000 0.00007 Z 0.00000 -0.00007 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) 0.15443 0.11306 0.06528 Rotational constants (GHZ): 3.21779 2.35581 1.36020 Zero-point vibrational energy 325788.6 (Joules/Mol) 77.86534 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.87 279.66 484.96 555.78 591.01 (Kelvin) 604.11 681.53 796.96 829.46 856.14 1018.30 1158.87 1176.40 1203.78 1288.86 1369.03 1372.78 1379.71 1415.42 1480.88 1491.81 1581.41 1674.16 1718.67 1824.45 1891.94 1913.76 1948.98 1982.83 2035.66 2468.72 2515.96 2516.15 2541.02 3923.36 3923.51 3949.36 3954.54 3964.68 3977.39 4002.50 4012.26 Zero-point correction= 0.124086 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.090915 Sum of electronic and zero-point Energies= 0.211377 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 86.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.139 Vibration 1 0.593 1.987 8.759 Vibration 2 0.635 1.848 2.186 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.447 0.924 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.308 0.727 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.152048D-41 -41.818020 -96.289549 Total V=0 0.180968D+16 15.257601 35.131925 Vib (Bot) 0.134823D-54 -54.870237 -126.343389 Vib (Bot) 1 0.301911D+02 1.479879 3.407547 Vib (Bot) 2 0.102803D+01 0.012006 0.027645 Vib (Bot) 3 0.551902D+00 -0.258138 -0.594384 Vib (Bot) 4 0.465989D+00 -0.331624 -0.763593 Vib (Bot) 5 0.430457D+00 -0.366070 -0.842908 Vib (Bot) 6 0.418231D+00 -0.378584 -0.871722 Vib (Bot) 7 0.354977D+00 -0.449800 -1.035702 Vib (Bot) 8 0.282249D+00 -0.549367 -1.264965 Vib (Bot) 9 0.265247D+00 -0.576350 -1.327096 Vib (Bot) 10 0.252212D+00 -0.598233 -1.377483 Vib (V=0) 0.160466D+03 2.205384 5.078085 Vib (V=0) 1 0.306952D+02 1.487071 3.424108 Vib (V=0) 2 0.164317D+01 0.215684 0.496630 Vib (V=0) 3 0.124471D+01 0.095069 0.218904 Vib (V=0) 4 0.118348D+01 0.073161 0.168460 Vib (V=0) 5 0.115977D+01 0.064371 0.148220 Vib (V=0) 6 0.115186D+01 0.061398 0.141375 Vib (V=0) 7 0.111320D+01 0.046571 0.107235 Vib (V=0) 8 0.107416D+01 0.031071 0.071543 Vib (V=0) 9 0.106600D+01 0.027757 0.063913 Vib (V=0) 10 0.106001D+01 0.025310 0.058278 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431820 12.507227 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029411 -0.000044354 -0.000006664 2 6 0.000014334 0.000064326 -0.000026191 3 6 -0.000044131 -0.000039607 -0.000007862 4 6 0.000009968 0.000003779 0.000041845 5 6 0.000046028 -0.000040458 0.000001388 6 6 -0.000004850 0.000023867 -0.000022368 7 1 0.000018255 -0.000030399 0.000012563 8 1 0.000003605 -0.000002683 -0.000004031 9 1 0.000014508 -0.000006601 0.000008502 10 6 -0.000005016 0.000085221 -0.000001044 11 6 0.000016547 -0.000029070 -0.000036199 12 1 -0.000029606 0.000015232 -0.000000252 13 1 0.000007285 -0.000009464 0.000020643 14 1 -0.000011369 0.000015753 0.000023625 15 1 -0.000003667 0.000017315 0.000004949 16 1 -0.000002481 -0.000022857 -0.000008905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085221 RMS 0.000026321 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043611 RMS 0.000012767 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 --- 0.00002 0.00750 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04436 0.04447 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10773 0.10935 0.11209 Eigenvalues --- 0.11224 0.14609 0.14736 0.15348 0.16554 Eigenvalues --- 0.18510 0.26234 0.26377 0.26900 0.26945 Eigenvalues --- 0.27527 0.27962 0.28032 0.28086 0.37879 Eigenvalues --- 0.38722 0.39899 0.42605 0.66347 0.71796 Eigenvalues --- 0.75026 0.76610 Angle between quadratic step and forces= 87.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01079652 RMS(Int)= 0.00002666 Iteration 2 RMS(Cart)= 0.00004666 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54491 0.00004 0.00000 0.00007 0.00008 2.54499 R2 2.75559 0.00000 0.00000 -0.00002 -0.00002 2.75557 R3 2.05734 0.00000 0.00000 -0.00002 -0.00002 2.05732 R4 2.78446 -0.00003 0.00000 -0.00011 -0.00011 2.78435 R5 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81091 -0.00001 0.00000 -0.00002 -0.00003 2.81088 R7 2.53892 0.00003 0.00000 0.00010 0.00010 2.53902 R8 2.78432 0.00001 0.00000 0.00004 0.00003 2.78435 R9 2.53898 0.00001 0.00000 0.00004 0.00004 2.53902 R10 2.54500 -0.00001 0.00000 -0.00001 -0.00001 2.54499 R11 2.05995 -0.00002 0.00000 -0.00008 -0.00008 2.05986 R12 2.05728 0.00001 0.00000 0.00004 0.00004 2.05732 R13 2.04003 -0.00002 0.00000 -0.00007 -0.00007 2.03996 R14 2.04085 -0.00001 0.00000 -0.00003 -0.00003 2.04082 R15 2.04009 -0.00003 0.00000 -0.00014 -0.00014 2.03996 R16 2.04074 0.00002 0.00000 0.00009 0.00009 2.04082 A1 2.10623 0.00000 0.00000 0.00000 -0.00001 2.10623 A2 2.12939 0.00001 0.00000 0.00003 0.00003 2.12942 A3 2.04756 0.00000 0.00000 -0.00002 -0.00002 2.04754 A4 2.13216 0.00000 0.00000 0.00005 0.00003 2.13219 A5 2.12058 0.00000 0.00000 -0.00010 -0.00009 2.12049 A6 2.03044 0.00000 0.00000 0.00005 0.00006 2.03050 A7 2.04471 0.00000 0.00000 0.00006 0.00004 2.04476 A8 2.09615 0.00000 0.00000 -0.00005 -0.00004 2.09611 A9 2.14232 0.00000 0.00000 -0.00001 0.00000 2.14232 A10 2.04463 0.00002 0.00000 0.00015 0.00012 2.04476 A11 2.14236 -0.00002 0.00000 -0.00006 -0.00005 2.14232 A12 2.09619 0.00000 0.00000 -0.00009 -0.00008 2.09611 A13 2.13225 -0.00001 0.00000 -0.00005 -0.00006 2.13219 A14 2.03049 0.00001 0.00000 0.00001 0.00002 2.03050 A15 2.12045 0.00001 0.00000 0.00004 0.00005 2.12049 A16 2.10617 0.00000 0.00000 0.00006 0.00005 2.10623 A17 2.04767 -0.00001 0.00000 -0.00014 -0.00013 2.04754 A18 2.12934 0.00001 0.00000 0.00008 0.00008 2.12942 A19 2.15361 -0.00002 0.00000 -0.00019 -0.00019 2.15342 A20 2.15886 -0.00002 0.00000 -0.00020 -0.00020 2.15867 A21 1.97072 0.00003 0.00000 0.00038 0.00038 1.97110 A22 2.15335 0.00001 0.00000 0.00007 0.00007 2.15342 A23 2.15881 -0.00001 0.00000 -0.00015 -0.00015 2.15867 A24 1.97102 0.00001 0.00000 0.00007 0.00007 1.97110 D1 0.00074 0.00001 0.00000 -0.00035 -0.00035 0.00039 D2 3.14064 0.00001 0.00000 0.00084 0.00084 3.14148 D3 -3.14045 0.00000 0.00000 -0.00070 -0.00070 -3.14115 D4 -0.00055 0.00000 0.00000 0.00050 0.00050 -0.00005 D5 0.00694 0.00000 0.00000 -0.00467 -0.00467 0.00227 D6 -3.13445 -0.00001 0.00000 -0.00493 -0.00493 -3.13938 D7 -3.13504 0.00001 0.00000 -0.00434 -0.00434 -3.13938 D8 0.00676 0.00000 0.00000 -0.00460 -0.00460 0.00216 D9 -0.01543 -0.00001 0.00000 0.01009 0.01009 -0.00534 D10 3.12390 0.00000 0.00000 0.01173 0.01173 3.13563 D11 3.12777 -0.00001 0.00000 0.00896 0.00896 3.13673 D12 -0.01608 0.00000 0.00000 0.01059 0.01059 -0.00549 D13 0.02217 0.00000 0.00000 -0.01463 -0.01463 0.00754 D14 -3.11748 0.00000 0.00000 -0.01593 -0.01593 -3.13341 D15 -3.11710 -0.00001 0.00000 -0.01631 -0.01631 -3.13341 D16 0.02643 -0.00001 0.00000 -0.01761 -0.01761 0.00882 D17 0.00143 0.00002 0.00000 -0.00072 -0.00072 0.00071 D18 -3.13923 0.00000 0.00000 -0.00145 -0.00145 -3.14068 D19 3.14063 0.00003 0.00000 0.00101 0.00101 -3.14155 D20 -0.00002 0.00001 0.00000 0.00028 0.00028 0.00025 D21 -0.01583 0.00000 0.00000 0.01049 0.01049 -0.00534 D22 3.12775 -0.00001 0.00000 0.00897 0.00897 3.13673 D23 3.12387 0.00000 0.00000 0.01176 0.01176 3.13563 D24 -0.01573 -0.00001 0.00000 0.01024 0.01024 -0.00549 D25 -3.14131 0.00000 0.00000 -0.00023 -0.00023 -3.14155 D26 0.00086 0.00000 0.00000 -0.00061 -0.00061 0.00025 D27 0.00228 0.00000 0.00000 -0.00157 -0.00157 0.00071 D28 -3.13873 0.00000 0.00000 -0.00195 -0.00195 -3.14068 D29 0.00115 0.00000 0.00000 -0.00076 -0.00076 0.00039 D30 -3.14066 0.00000 0.00000 -0.00048 -0.00048 -3.14115 D31 3.14065 0.00001 0.00000 0.00083 0.00083 3.14148 D32 -0.00116 0.00002 0.00000 0.00111 0.00111 -0.00005 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 19:40:46 2017.