Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_min.ch k Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=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 C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 3 B6 2 A5 1 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 6 D6 0 C 3 B9 2 A8 1 D7 0 C 4 B10 3 A9 2 D8 0 H 5 B11 4 A10 3 D9 0 H 6 B12 5 A11 4 D10 0 H 11 B13 4 A12 3 D11 0 O 11 B14 4 A13 3 D12 0 S 10 B15 3 A14 2 D13 0 O 16 B16 10 A15 3 D14 0 H 11 B17 4 A16 3 D15 0 H 10 B18 3 A17 2 D16 0 Variables: B1 1.3728 B2 1.42201 B3 1.41887 B4 1.42172 B5 1.37334 B6 2.01505 B7 1.1 B8 1.10033 B9 1.42203 B10 1.42208 B11 1.10021 B12 1.09995 B13 1.07 B14 1.37286 B15 1.37294 B16 1.67 B17 1.07 B18 1.07 A1 120.50995 A2 119.0959 A3 119.21033 A4 120.45591 A5 102.75102 A6 120.64768 A7 120.8832 A8 121.70036 A9 119.05963 A10 118.64414 A11 120.64565 A12 107.05913 A13 120.54905 A14 120.49677 A15 119.83804 A16 107.05913 A17 107.07141 D1 0.0171 D2 -0.00956 D3 -0.00404 D4 -153.95069 D5 179.99516 D6 -179.99714 D7 -179.98755 D8 179.99469 D9 -179.98783 D10 -179.99903 D11 -122.50717 D12 0.00145 D13 -179.99953 D14 -179.99157 D15 122.51007 D16 -57.50168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,16) 1.3729 estimate D2E/DX2 ! ! R15 R(10,19) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,15) 1.3729 estimate D2E/DX2 ! ! R18 R(11,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.4162 estimate D2E/DX2 ! ! R20 R(16,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 107.0714 estimate D2E/DX2 ! ! A20 A(3,10,16) 120.4968 estimate D2E/DX2 ! ! A21 A(3,10,19) 107.0714 estimate D2E/DX2 ! ! A22 A(7,10,16) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,19) 107.4624 estimate D2E/DX2 ! ! A24 A(16,10,19) 107.0714 estimate D2E/DX2 ! ! A25 A(4,11,14) 107.0591 estimate D2E/DX2 ! ! A26 A(4,11,15) 120.5491 estimate D2E/DX2 ! ! A27 A(4,11,18) 107.0591 estimate D2E/DX2 ! ! A28 A(14,11,15) 107.0591 estimate D2E/DX2 ! ! A29 A(14,11,18) 107.454 estimate D2E/DX2 ! ! A30 A(15,11,18) 107.0591 estimate D2E/DX2 ! ! A31 A(11,15,16) 120.3669 estimate D2E/DX2 ! ! A32 A(10,16,15) 120.3239 estimate D2E/DX2 ! ! A33 A(10,16,17) 119.838 estimate D2E/DX2 ! ! A34 A(15,16,17) 119.838 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 57.5026 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -179.9995 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -57.5017 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -122.502 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -0.0042 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 122.4937 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -122.5072 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 0.0014 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 122.5101 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 57.4972 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -179.9942 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -57.4856 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 0.0084 estimate D2E/DX2 ! ! D38 D(3,10,16,17) -179.9916 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 122.5063 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -57.4937 estimate D2E/DX2 ! ! D41 D(19,10,16,15) -122.4894 estimate D2E/DX2 ! ! D42 D(19,10,16,17) 57.5106 estimate D2E/DX2 ! ! D43 D(4,11,15,16) 0.0027 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 122.5114 estimate D2E/DX2 ! ! D45 D(18,11,15,16) -122.5059 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -0.0078 estimate D2E/DX2 ! ! D47 D(11,15,16,17) 179.9922 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.372801 3 6 0 1.225121 0.000000 2.094739 4 6 0 2.448987 0.000370 1.376869 5 6 0 2.419614 0.000524 -0.044547 6 6 0 1.221639 0.000234 -0.716052 7 1 0 0.711863 -0.863076 3.841766 8 1 0 -0.946346 -0.000080 -0.560731 9 1 0 -0.944322 -0.000228 1.937590 10 6 0 1.254664 -0.000263 3.516466 11 6 0 3.673713 0.000485 2.099619 12 1 0 3.374070 0.000606 -0.591788 13 1 0 1.195272 0.000336 -1.815689 14 1 0 4.223261 0.863305 1.785870 15 8 0 3.673781 0.000212 3.472480 16 16 0 2.451889 -0.000247 4.188492 17 8 0 2.467386 -0.000771 5.858420 18 1 0 4.223625 -0.861978 1.785527 19 1 0 0.711659 0.862300 3.842090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.001352 2.710616 2.015053 3.136695 4.331934 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.665893 4.330341 3.135210 2.014941 2.710712 15 O 5.055174 4.231468 2.809645 2.427284 3.733954 16 S 4.853373 3.733614 2.426677 2.811625 4.233162 17 O 6.356814 5.119450 3.963397 4.481589 5.903160 18 H 4.665847 4.330400 3.135227 2.014941 2.710634 19 H 4.001459 2.710610 2.015053 3.136646 4.331941 6 7 8 9 10 6 C 0.000000 7 H 4.666785 0.000000 8 H 2.173542 4.782928 0.000000 9 H 3.425376 2.667085 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.543073 5.331267 4.620877 2.803436 12 H 2.156015 5.243062 4.320528 5.004624 4.622730 13 H 1.099953 5.743341 2.482226 4.320297 5.332486 14 H 4.001779 4.420070 5.742543 5.241433 3.543061 15 O 4.853535 3.107185 6.132892 4.866494 2.419517 16 S 5.056488 1.972912 5.839788 4.074409 1.372941 17 O 6.691455 2.809328 7.270424 5.197370 2.637317 18 H 4.001653 4.069471 5.742508 5.241509 3.543083 19 H 4.666893 1.725376 4.783044 2.667085 1.070000 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.668076 4.783791 0.000000 15 O 1.372861 4.075304 5.840183 1.972691 0.000000 16 S 2.419968 4.868418 6.134271 3.107422 1.416225 17 O 3.947634 6.513621 7.778832 4.518339 2.673593 18 H 1.070000 2.667850 4.783646 1.725283 1.972691 19 H 3.542978 5.243112 5.743459 4.069323 3.107085 16 17 18 19 16 S 0.000000 17 O 1.670000 0.000000 18 H 3.107390 4.518242 0.000000 19 H 1.972912 2.809459 4.420011 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.908474 -1.080063 -0.000074 2 6 0 -1.612981 -1.534245 0.000181 3 6 0 -0.526375 -0.616965 0.000081 4 6 0 -0.798911 0.775483 0.000083 5 6 0 -2.149999 1.218030 -0.000021 6 6 0 -3.180030 0.309681 -0.000206 7 1 0 0.952558 -1.679519 -0.862574 8 1 0 -3.750720 -1.787603 -0.000077 9 1 0 -1.392420 -2.612245 0.000238 10 6 0 0.825062 -1.059454 0.000076 11 6 0 0.288330 1.692122 0.000098 12 1 0 -2.350647 2.299787 -0.000222 13 1 0 -4.226466 0.648606 -0.000303 14 1 0 0.173967 2.314733 0.862755 15 8 0 1.583902 1.237984 0.000080 16 16 0 1.855338 -0.151985 -0.000013 17 8 0 3.436352 -0.689846 -0.000230 18 1 0 0.173957 2.314774 -0.862528 19 1 0 0.952603 -1.679402 0.862802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6737692 0.7089658 0.5641314 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3251986065 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.220553697299 A.U. after 24 cycles NFock= 23 Conv=0.61D-08 -V/T= 1.0063 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.26182 -1.14478 -1.11663 -1.03512 -0.98397 Alpha occ. eigenvalues -- -0.90823 -0.89613 -0.82682 -0.80015 -0.69743 Alpha occ. eigenvalues -- -0.68031 -0.67242 -0.64701 -0.59603 -0.59388 Alpha occ. eigenvalues -- -0.57728 -0.54927 -0.54543 -0.50802 -0.50564 Alpha occ. eigenvalues -- -0.48733 -0.46220 -0.44862 -0.44023 -0.38018 Alpha occ. eigenvalues -- -0.35838 -0.35076 -0.34421 -0.23702 Alpha virt. eigenvalues -- -0.01824 -0.01083 -0.00723 0.05341 0.07184 Alpha virt. eigenvalues -- 0.07808 0.11933 0.12167 0.14410 0.14606 Alpha virt. eigenvalues -- 0.14965 0.15395 0.15655 0.16025 0.17202 Alpha virt. eigenvalues -- 0.18377 0.18870 0.19146 0.19354 0.20318 Alpha virt. eigenvalues -- 0.20403 0.20741 0.21659 0.29628 0.32933 Alpha virt. eigenvalues -- 0.33732 0.35402 0.36701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127308 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.193939 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.902870 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.065377 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153029 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139877 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 0.723814 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847597 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843680 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.847423 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.142862 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844093 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 0.000000 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 0.846258 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848144 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.434663 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.663742 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.803367 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848148 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.723810 Mulliken charges: 1 1 C -0.127308 2 C -0.193939 3 C 0.097130 4 C -0.065377 5 C -0.153029 6 C -0.139877 7 H 0.276186 8 H 0.152403 9 H 0.156320 10 C -0.847423 11 C -0.142862 12 H 0.155907 13 H 0.153742 14 H 0.151856 15 O -0.434663 16 S 1.336258 17 O -0.803367 18 H 0.151852 19 H 0.276190 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025095 2 C -0.037619 3 C 0.097130 4 C -0.065377 5 C 0.002878 6 C 0.013866 10 C -0.295047 11 C 0.160846 15 O -0.434663 16 S 1.336258 17 O -0.803367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4379 Y= -0.3443 Z= 0.0005 Tot= 7.4459 N-N= 3.453251986065D+02 E-N=-6.173546580182D+02 KE=-3.474402131479D+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 0.000629166 0.000013243 -0.018199935 2 6 0.001275626 -0.000026335 0.019519406 3 6 -0.001572410 0.000034832 -0.100064543 4 6 -0.079653467 -0.000015800 -0.027297018 5 6 0.014517631 -0.000021911 0.011750401 6 6 -0.015632477 0.000013901 -0.008090811 7 1 -0.043888882 -0.038055136 0.015092626 8 1 0.004158106 -0.000002353 0.002562313 9 1 0.003949799 0.000005813 -0.003493215 10 6 -0.318091592 -0.000020193 -0.134307458 11 6 0.070956739 0.000027882 -0.054749439 12 1 -0.004501885 0.000008870 0.001925593 13 1 0.000144523 -0.000005273 0.004873974 14 1 0.021929212 0.023017626 -0.004966798 15 8 0.090281989 0.000025904 -0.023907338 16 16 0.297405501 -0.000061891 0.415939404 17 8 -0.019951681 0.000027680 -0.106719836 18 1 0.021939636 -0.023006137 -0.004975359 19 1 -0.043895535 0.038039280 0.015108033 ------------------------------------------------------------------- Cartesian Forces: Max 0.415939404 RMS 0.087566606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.420117973 RMS 0.050875816 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01804 0.01815 0.01830 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02195 0.02287 0.02381 Eigenvalues --- 0.04481 0.05347 0.05796 0.06345 0.08098 Eigenvalues --- 0.08326 0.12391 0.12799 0.12923 0.13355 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22498 0.23258 0.23975 0.24556 0.25000 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38145 Eigenvalues --- 0.39757 0.39821 0.40354 0.41523 0.42256 Eigenvalues --- 0.42748 0.48483 0.49241 0.49801 1.07492 Eigenvalues --- 1.34325 RFO step: Lambda=-2.22254587D-01 EMin= 1.80443303D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.04078605 RMS(Int)= 0.00037921 Iteration 2 RMS(Cart)= 0.00053550 RMS(Int)= 0.00012762 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00012762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00844 0.00000 0.00901 0.00904 2.60326 R2 2.67590 -0.01182 0.00000 -0.00908 -0.00903 2.66687 R3 2.07869 -0.00488 0.00000 -0.00546 -0.00546 2.07323 R4 2.68721 -0.00431 0.00000 -0.00443 -0.00445 2.68276 R5 2.07933 -0.00518 0.00000 -0.00579 -0.00579 2.07353 R6 2.68127 0.03182 0.00000 0.01434 0.01410 2.69537 R7 2.68725 0.09295 0.00000 0.09511 0.09511 2.78237 R8 2.68666 -0.00334 0.00000 -0.00519 -0.00522 2.68144 R9 2.68735 0.10789 0.00000 0.08595 0.08575 2.77310 R10 2.59524 0.01033 0.00000 0.00916 0.00918 2.60442 R11 2.07909 -0.00486 0.00000 -0.00544 -0.00544 2.07366 R12 2.07861 -0.00488 0.00000 -0.00545 -0.00545 2.07316 R13 2.02201 0.05754 0.00000 0.06045 0.06045 2.08246 R14 2.59448 0.42012 0.00000 0.16866 0.16886 2.76335 R15 2.02201 0.05754 0.00000 0.06045 0.06045 2.08246 R16 2.02201 0.03128 0.00000 0.03286 0.03286 2.05487 R17 2.59433 0.08750 0.00000 0.07121 0.07121 2.66554 R18 2.02201 0.03128 0.00000 0.03286 0.03286 2.05487 R19 2.67628 0.13682 0.00000 0.07008 0.07027 2.74655 R20 3.15584 -0.10690 0.00000 -0.10773 -0.10773 3.04811 A1 2.10096 -0.00206 0.00000 -0.00239 -0.00238 2.09858 A2 2.10570 0.00094 0.00000 0.00105 0.00105 2.10675 A3 2.07652 0.00112 0.00000 0.00134 0.00133 2.07786 A4 2.10330 0.00545 0.00000 0.00454 0.00448 2.10778 A5 2.10981 -0.00373 0.00000 -0.00392 -0.00389 2.10592 A6 2.07008 -0.00171 0.00000 -0.00062 -0.00059 2.06949 A7 2.07862 0.00011 0.00000 -0.00117 -0.00116 2.07746 A8 2.12407 -0.02390 0.00000 -0.01950 -0.01930 2.10477 A9 2.08050 0.02379 0.00000 0.02067 0.02046 2.10096 A10 2.08061 -0.01463 0.00000 -0.00651 -0.00640 2.07421 A11 2.07798 0.05529 0.00000 0.03048 0.03006 2.10804 A12 2.12459 -0.04067 0.00000 -0.02397 -0.02366 2.10093 A13 2.10235 0.01070 0.00000 0.00693 0.00686 2.10921 A14 2.07073 -0.00476 0.00000 -0.00250 -0.00246 2.06827 A15 2.11010 -0.00594 0.00000 -0.00443 -0.00440 2.10571 A16 2.10053 0.00043 0.00000 -0.00140 -0.00141 2.09913 A17 2.07699 -0.00019 0.00000 0.00075 0.00075 2.07774 A18 2.10566 -0.00024 0.00000 0.00065 0.00066 2.10632 A19 1.86875 0.00825 0.00000 -0.00109 -0.00096 1.86779 A20 2.10307 -0.04718 0.00000 -0.02972 -0.02941 2.07366 A21 1.86875 0.00825 0.00000 -0.00109 -0.00096 1.86779 A22 1.86875 0.02287 0.00000 0.02597 0.02583 1.89458 A23 1.87557 -0.01380 0.00000 -0.02129 -0.02157 1.85400 A24 1.86875 0.02287 0.00000 0.02597 0.02582 1.89457 A25 1.86853 0.00584 0.00000 0.02077 0.02074 1.88928 A26 2.10398 0.00292 0.00000 -0.03544 -0.03565 2.06832 A27 1.86853 0.00584 0.00000 0.02077 0.02074 1.88928 A28 1.86853 -0.00579 0.00000 0.00144 0.00167 1.87020 A29 1.87543 -0.00387 0.00000 -0.00757 -0.00784 1.86758 A30 1.86853 -0.00579 0.00000 0.00144 0.00167 1.87020 A31 2.10080 0.01955 0.00000 0.04211 0.04229 2.14309 A32 2.10005 -0.05437 0.00000 -0.02811 -0.02775 2.07230 A33 2.09157 -0.00273 0.00000 -0.02552 -0.02570 2.06587 A34 2.09157 0.05710 0.00000 0.05363 0.05345 2.14502 D1 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D2 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D3 3.14151 0.00000 0.00000 0.00001 0.00001 3.14151 D4 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D5 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D6 -3.14148 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D7 3.14144 0.00000 0.00000 0.00001 0.00001 3.14144 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 0.00030 -0.00001 0.00000 -0.00002 -0.00002 0.00028 D10 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D13 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D14 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D15 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D17 1.00361 -0.00397 0.00000 -0.01279 -0.01285 0.99076 D18 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.00359 0.00397 0.00000 0.01278 0.01284 -0.99076 D20 -2.13806 -0.00397 0.00000 -0.01278 -0.01284 -2.15091 D21 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D22 2.13792 0.00397 0.00000 0.01278 0.01284 2.15076 D23 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D24 -3.14138 -0.00001 0.00000 -0.00001 -0.00001 -3.14139 D25 3.14145 0.00001 0.00000 0.00002 0.00002 3.14146 D26 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D27 -2.13815 0.00059 0.00000 0.00565 0.00586 -2.13229 D28 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D29 2.13820 -0.00058 0.00000 -0.00564 -0.00586 2.13234 D30 1.00352 0.00058 0.00000 0.00564 0.00586 1.00937 D31 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D32 -1.00331 -0.00058 0.00000 -0.00565 -0.00586 -1.00918 D33 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D34 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D35 3.14149 0.00000 0.00000 0.00001 0.00001 3.14149 D36 -0.00027 0.00001 0.00000 0.00002 0.00002 -0.00025 D37 0.00015 -0.00001 0.00000 -0.00001 -0.00001 0.00014 D38 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14144 D39 2.13814 -0.00308 0.00000 -0.00027 -0.00047 2.13767 D40 -1.00345 -0.00308 0.00000 -0.00026 -0.00046 -1.00391 D41 -2.13784 0.00307 0.00000 0.00025 0.00046 -2.13739 D42 1.00375 0.00308 0.00000 0.00026 0.00047 1.00422 D43 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D44 2.13823 0.00501 0.00000 0.00366 0.00371 2.14194 D45 -2.13813 -0.00501 0.00000 -0.00366 -0.00372 -2.14185 D46 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D47 3.14146 0.00000 0.00000 -0.00001 -0.00001 3.14145 Item Value Threshold Converged? Maximum Force 0.420118 0.000450 NO RMS Force 0.050876 0.000300 NO Maximum Displacement 0.149339 0.001800 NO RMS Displacement 0.040757 0.001200 NO Predicted change in Energy=-1.055095D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008582 0.000003 -0.018792 2 6 0 -0.007034 -0.000009 1.358791 3 6 0 1.213631 -0.000004 2.083638 4 6 0 2.445516 0.000366 1.364701 5 6 0 2.410243 0.000518 -0.053818 6 6 0 1.209828 0.000240 -0.730897 7 1 0 0.632841 -0.881803 3.877239 8 1 0 -0.952488 -0.000074 -0.577978 9 1 0 -0.950279 -0.000234 1.919399 10 6 0 1.210854 -0.000278 3.556001 11 6 0 3.729606 0.000498 2.075019 12 1 0 3.361255 0.000609 -0.601279 13 1 0 1.185731 0.000345 -1.827703 14 1 0 4.293532 0.874812 1.758824 15 8 0 3.718683 0.000218 3.485520 16 16 0 2.490800 -0.000253 4.263147 17 8 0 2.475203 -0.000766 5.876064 18 1 0 4.293904 -0.873451 1.758480 19 1 0 0.632632 0.880990 3.877566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377584 0.000000 3 C 2.431876 1.419658 0.000000 4 C 2.817206 2.452557 1.426327 0.000000 5 C 2.419078 2.799766 2.449612 1.418958 0.000000 6 C 1.411247 2.418170 2.814537 2.432787 1.378198 7 H 4.045746 2.744008 2.081320 3.221313 4.403505 8 H 1.097108 2.155216 3.431657 3.914132 3.403336 9 H 2.154850 1.097266 2.170134 3.440801 3.897010 10 C 3.777058 2.512167 1.472365 2.515190 3.803857 11 C 4.284635 3.804663 2.515989 1.467460 2.504529 12 H 3.419809 3.897081 3.438177 2.168791 1.097332 13 H 2.167612 3.402415 3.911440 3.431982 2.155480 14 H 4.736391 4.406837 3.218167 2.082103 2.756237 15 O 5.115927 4.289982 2.870637 2.473626 3.773451 16 S 4.958015 3.830726 2.526147 2.898800 4.317717 17 O 6.396759 5.154344 3.996756 4.511460 5.930238 18 H 4.736349 4.406895 3.218185 2.082104 2.756161 19 H 4.045850 2.744004 2.081319 3.221263 4.403511 6 7 8 9 10 6 C 0.000000 7 H 4.727137 0.000000 8 H 2.167716 4.810371 0.000000 9 H 3.419083 2.667690 2.497378 0.000000 10 C 4.286898 1.101989 4.665815 2.710897 0.000000 11 C 3.771265 3.690042 5.381486 4.682472 2.921886 12 H 2.155328 5.317896 4.313806 4.994311 4.680512 13 H 1.097070 5.799158 2.476649 4.313155 5.383762 14 H 4.058672 4.579743 5.809199 5.318745 3.674035 15 O 4.906376 3.233238 6.191272 4.924626 2.508819 16 S 5.155712 2.092383 5.940768 4.163434 1.462299 17 O 6.727043 2.857591 7.307785 5.233463 2.642210 18 H 4.058553 4.229964 5.809169 5.318821 3.674059 19 H 4.727241 1.762793 4.810483 2.667692 1.101989 11 12 13 14 15 11 C 0.000000 12 H 2.701527 0.000000 13 H 4.658598 2.497403 0.000000 14 H 1.087390 2.683926 4.825587 0.000000 15 O 1.410544 4.102399 5.886101 2.019121 0.000000 16 S 2.514468 4.941693 6.229098 3.207369 1.453410 17 O 4.002683 6.537664 7.810938 4.585261 2.694613 18 H 1.087390 2.683705 4.825450 1.748264 2.019120 19 H 3.689945 5.317942 5.799271 4.229811 3.233136 16 17 18 19 16 S 0.000000 17 O 1.612992 0.000000 18 H 3.207338 4.585166 0.000000 19 H 2.092380 2.857719 4.579684 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.945961 -1.077357 -0.000070 2 6 0 -1.646820 -1.535583 0.000172 3 6 0 -0.556196 -0.626757 0.000078 4 6 0 -0.822858 0.774421 0.000079 5 6 0 -2.171842 1.214515 -0.000025 6 6 0 -3.210679 0.308839 -0.000198 7 1 0 0.940895 -1.772978 -0.881278 8 1 0 -3.788067 -1.780567 -0.000070 9 1 0 -1.433096 -2.611833 0.000231 10 6 0 0.830849 -1.120688 0.000077 11 6 0 0.275234 1.747886 0.000097 12 1 0 -2.370581 2.293700 -0.000217 13 1 0 -4.252660 0.652116 -0.000291 14 1 0 0.165242 2.385212 0.874244 15 8 0 1.601245 1.266919 0.000079 16 16 0 1.924569 -0.150072 -0.000013 17 8 0 3.439833 -0.702988 -0.000224 18 1 0 0.165235 2.385254 -0.874019 19 1 0 0.940939 -1.772857 0.881515 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5821429 0.6908340 0.5486942 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0531716762 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000532 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.108071372287 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 1.0031 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 0.001129392 0.000012544 -0.014057876 2 6 0.004147056 -0.000024537 0.019109252 3 6 0.010365477 0.000026020 -0.048167943 4 6 -0.047408356 -0.000014129 -0.001512481 5 6 0.012738780 -0.000020849 0.013047820 6 6 -0.012235815 0.000013483 -0.005981993 7 1 -0.024045027 -0.015715297 0.006293541 8 1 0.002849243 -0.000002444 0.002278378 9 1 0.002744811 0.000005042 -0.002736969 10 6 -0.219541558 -0.000013103 -0.109386484 11 6 0.036081088 0.000016586 -0.037411559 12 1 -0.003326369 0.000008368 0.001051967 13 1 0.000544240 -0.000004851 0.003603675 14 1 0.010959519 0.012131267 -0.000505696 15 8 0.053819063 0.000021708 -0.048814619 16 16 0.203745624 -0.000044222 0.311616752 17 8 -0.019485425 0.000022825 -0.094216216 18 1 0.010965163 -0.012126182 -0.000510152 19 1 -0.024046906 0.015707770 0.006300603 ------------------------------------------------------------------- Cartesian Forces: Max 0.311616752 RMS 0.062704178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.275092539 RMS 0.033138160 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-01 DEPred=-1.06D-01 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0397D-01 Trust test= 1.07D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07420523 RMS(Int)= 0.01355778 Iteration 2 RMS(Cart)= 0.01838824 RMS(Int)= 0.00073159 Iteration 3 RMS(Cart)= 0.00012123 RMS(Int)= 0.00072723 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00072723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60326 0.00646 0.01808 0.00000 0.01822 2.62148 R2 2.66687 -0.00932 -0.01807 0.00000 -0.01782 2.64905 R3 2.07323 -0.00361 -0.01091 0.00000 -0.01091 2.06232 R4 2.68276 -0.00780 -0.00890 0.00000 -0.00899 2.67377 R5 2.07353 -0.00376 -0.01159 0.00000 -0.01159 2.06194 R6 2.69537 0.00794 0.02819 0.00000 0.02688 2.72225 R7 2.78237 0.03372 0.19022 0.00000 0.19017 2.97254 R8 2.68144 -0.00653 -0.01044 0.00000 -0.01058 2.67086 R9 2.77310 0.04700 0.17150 0.00000 0.17039 2.94349 R10 2.60442 0.00728 0.01836 0.00000 0.01846 2.62288 R11 2.07366 -0.00341 -0.01087 0.00000 -0.01087 2.06279 R12 2.07316 -0.00361 -0.01089 0.00000 -0.01089 2.06227 R13 2.08246 0.02702 0.12090 0.00000 0.12090 2.20336 R14 2.76335 0.27509 0.33773 0.00000 0.33881 3.10215 R15 2.08246 0.02702 0.12090 0.00000 0.12090 2.20336 R16 2.05487 0.01558 0.06572 0.00000 0.06572 2.12059 R17 2.66554 0.03816 0.14242 0.00000 0.14245 2.80799 R18 2.05487 0.01558 0.06572 0.00000 0.06572 2.12059 R19 2.74655 0.09547 0.14054 0.00000 0.14153 2.88807 R20 3.04811 -0.09402 -0.21546 0.00000 -0.21546 2.83265 A1 2.09858 -0.00277 -0.00476 0.00000 -0.00472 2.09386 A2 2.10675 0.00086 0.00209 0.00000 0.00207 2.10882 A3 2.07786 0.00191 0.00267 0.00000 0.00265 2.08051 A4 2.10778 0.00334 0.00897 0.00000 0.00865 2.11643 A5 2.10592 -0.00266 -0.00778 0.00000 -0.00763 2.09829 A6 2.06949 -0.00068 -0.00118 0.00000 -0.00103 2.06846 A7 2.07746 0.00161 -0.00232 0.00000 -0.00223 2.07522 A8 2.10477 -0.02091 -0.03861 0.00000 -0.03744 2.06732 A9 2.10096 0.01931 0.04093 0.00000 0.03968 2.14064 A10 2.07421 -0.00716 -0.01280 0.00000 -0.01220 2.06201 A11 2.10804 0.03735 0.06012 0.00000 0.05778 2.16582 A12 2.10093 -0.03019 -0.04732 0.00000 -0.04557 2.05536 A13 2.10921 0.00650 0.01372 0.00000 0.01332 2.12253 A14 2.06827 -0.00248 -0.00493 0.00000 -0.00473 2.06354 A15 2.10571 -0.00403 -0.00879 0.00000 -0.00859 2.09711 A16 2.09913 -0.00152 -0.00281 0.00000 -0.00282 2.09631 A17 2.07774 0.00124 0.00150 0.00000 0.00150 2.07924 A18 2.10632 0.00028 0.00131 0.00000 0.00132 2.10764 A19 1.86779 0.00493 -0.00192 0.00000 -0.00112 1.86667 A20 2.07366 -0.02820 -0.05882 0.00000 -0.05701 2.01665 A21 1.86779 0.00493 -0.00192 0.00000 -0.00112 1.86667 A22 1.89458 0.01436 0.05166 0.00000 0.05080 1.94537 A23 1.85400 -0.00958 -0.04314 0.00000 -0.04475 1.80925 A24 1.89457 0.01436 0.05165 0.00000 0.05079 1.94536 A25 1.88928 0.00426 0.04148 0.00000 0.04122 1.93049 A26 2.06832 0.00065 -0.07131 0.00000 -0.07245 1.99587 A27 1.88928 0.00427 0.04148 0.00000 0.04122 1.93049 A28 1.87020 -0.00410 0.00333 0.00000 0.00473 1.87493 A29 1.86758 -0.00133 -0.01569 0.00000 -0.01734 1.85024 A30 1.87020 -0.00411 0.00333 0.00000 0.00472 1.87492 A31 2.14309 0.01673 0.08459 0.00000 0.08551 2.22860 A32 2.07230 -0.04584 -0.05551 0.00000 -0.05350 2.01880 A33 2.06587 -0.00816 -0.05139 0.00000 -0.05240 2.01348 A34 2.14502 0.05401 0.10690 0.00000 0.10589 2.25091 D1 -0.00018 0.00000 0.00003 0.00000 0.00003 -0.00015 D2 -3.14155 0.00000 -0.00001 0.00000 -0.00001 -3.14156 D3 3.14151 0.00000 0.00001 0.00000 0.00001 3.14153 D4 0.00015 0.00000 -0.00002 0.00000 -0.00002 0.00012 D5 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00004 D6 -3.14149 0.00000 -0.00001 0.00000 -0.00001 -3.14150 D7 3.14144 0.00000 0.00002 0.00000 0.00002 3.14146 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00028 -0.00001 -0.00003 0.00000 -0.00003 0.00025 D10 -3.14139 0.00000 -0.00002 0.00000 -0.00002 -3.14141 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D13 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D14 3.14150 0.00000 0.00001 0.00000 0.00001 3.14151 D15 3.14151 0.00000 0.00001 0.00000 0.00001 3.14151 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D17 0.99076 -0.00318 -0.02569 0.00000 -0.02602 0.96475 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.99076 0.00318 0.02568 0.00000 0.02600 -0.96475 D20 -2.15091 -0.00318 -0.02569 0.00000 -0.02601 -2.17692 D21 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D22 2.15076 0.00318 0.02569 0.00000 0.02601 2.17677 D23 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00004 D24 -3.14139 0.00000 -0.00002 0.00000 -0.00002 -3.14142 D25 3.14146 0.00001 0.00003 0.00000 0.00003 3.14149 D26 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00012 D27 -2.13229 0.00146 0.01173 0.00000 0.01301 -2.11928 D28 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D29 2.13234 -0.00145 -0.01172 0.00000 -0.01300 2.11934 D30 1.00937 0.00145 0.01172 0.00000 0.01300 1.02238 D31 -3.14149 0.00000 -0.00001 0.00000 0.00000 -3.14150 D32 -1.00918 -0.00145 -0.01173 0.00000 -0.01301 -1.02219 D33 0.00017 0.00000 -0.00003 0.00000 -0.00003 0.00014 D34 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D35 3.14149 0.00000 0.00002 0.00000 0.00002 3.14151 D36 -0.00025 0.00001 0.00004 0.00000 0.00004 -0.00022 D37 0.00014 -0.00001 -0.00002 0.00000 -0.00002 0.00012 D38 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D39 2.13767 -0.00193 -0.00094 0.00000 -0.00207 2.13560 D40 -1.00391 -0.00192 -0.00092 0.00000 -0.00206 -1.00597 D41 -2.13739 0.00192 0.00091 0.00000 0.00205 -2.13534 D42 1.00422 0.00193 0.00093 0.00000 0.00207 1.00628 D43 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D44 2.14194 0.00274 0.00743 0.00000 0.00772 2.14966 D45 -2.14185 -0.00274 -0.00743 0.00000 -0.00772 -2.14957 D46 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D47 3.14145 0.00000 -0.00001 0.00000 -0.00001 3.14144 Item Value Threshold Converged? Maximum Force 0.275093 0.000450 NO RMS Force 0.033138 0.000300 NO Maximum Displacement 0.307058 0.001800 NO RMS Displacement 0.081345 0.001200 NO Predicted change in Energy=-7.443172D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024322 0.000010 -0.053815 2 6 0 -0.019619 -0.000027 1.333404 3 6 0 1.192316 -0.000012 2.063578 4 6 0 2.439493 0.000358 1.342647 5 6 0 2.392990 0.000505 -0.069949 6 6 0 1.187678 0.000252 -0.758191 7 1 0 0.470361 -0.917118 3.945342 8 1 0 -0.963368 -0.000063 -0.609875 9 1 0 -0.960566 -0.000247 1.885845 10 6 0 1.120427 -0.000309 3.634934 11 6 0 3.840935 0.000525 2.022476 12 1 0 3.337203 0.000615 -0.617677 13 1 0 1.168024 0.000365 -1.849319 14 1 0 4.435161 0.896984 1.702286 15 8 0 3.801447 0.000228 3.507878 16 16 0 2.567640 -0.000265 4.409780 17 8 0 2.494388 -0.000751 5.906965 18 1 0 4.435546 -0.895555 1.701939 19 1 0 0.470143 0.916232 3.945675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387227 0.000000 3 C 2.442041 1.414899 0.000000 4 C 2.832047 2.459129 1.440553 0.000000 5 C 2.417366 2.791071 2.448174 1.413360 0.000000 6 C 1.401817 2.415023 2.821773 2.445518 1.387967 7 H 4.132686 2.811290 2.214348 3.390172 4.545447 8 H 1.091334 2.160323 3.434287 3.923239 3.399509 9 H 2.153795 1.091133 2.160206 3.443176 3.882198 10 C 3.862295 2.568413 1.572999 2.644715 3.917343 11 C 4.387619 3.921568 2.648938 1.557629 2.544560 12 H 3.408489 3.882650 3.433609 2.156096 1.091579 13 H 2.155348 3.397090 3.912973 3.435881 2.160255 14 H 4.876007 4.559141 3.383959 2.217199 2.848675 15 O 5.227061 4.396462 2.982208 2.557957 3.845074 16 S 5.161584 4.019701 2.719592 3.069809 4.483132 17 O 6.471075 5.218974 4.057957 4.564649 5.977774 18 H 4.875976 4.559198 3.383980 2.217201 2.848604 19 H 4.132781 2.811291 2.214345 3.390121 4.545451 6 7 8 9 10 6 C 0.000000 7 H 4.845547 0.000000 8 H 2.156154 4.862774 0.000000 9 H 3.406740 2.670155 2.495721 0.000000 10 C 4.393639 1.165967 4.728700 2.718427 0.000000 11 C 3.843420 3.987512 5.478193 4.803444 3.162465 12 H 2.154113 5.466458 4.300579 4.973775 4.795706 13 H 1.091305 5.908181 2.465574 4.299110 5.484460 14 H 4.171836 4.903255 5.940951 5.472896 3.940524 15 O 5.003111 3.482676 6.297567 5.030681 2.684029 16 S 5.349039 2.335574 6.137178 4.338028 1.641588 17 O 6.792039 2.963846 7.377349 5.301520 2.655164 18 H 4.171733 4.555877 5.940932 5.472972 3.940552 19 H 4.845640 1.833350 4.862878 2.670161 1.165966 11 12 13 14 15 11 C 0.000000 12 H 2.687778 0.000000 13 H 4.704811 2.494450 0.000000 14 H 1.122170 2.718679 4.908361 0.000000 15 O 1.485927 4.151593 5.969461 2.113274 0.000000 16 S 2.705642 5.086015 6.413676 3.409284 1.528302 17 O 4.111259 6.578852 7.868875 4.717188 2.732037 18 H 1.122170 2.718473 4.908239 1.792539 2.113273 19 H 3.987411 5.466495 5.908283 4.555714 3.482573 16 17 18 19 16 S 0.000000 17 O 1.498976 0.000000 18 H 3.409255 4.717098 0.000000 19 H 2.335563 2.963965 4.903197 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -3.017104 -1.072157 -0.000062 2 6 0 -1.710415 -1.537951 0.000154 3 6 0 -0.612664 -0.645267 0.000072 4 6 0 -0.868167 0.772446 0.000070 5 6 0 -2.212898 1.207516 -0.000033 6 6 0 -3.268954 0.306850 -0.000182 7 1 0 0.913078 -1.962557 -0.916550 8 1 0 -3.858548 -1.767126 -0.000057 9 1 0 -1.509628 -2.610451 0.000217 10 6 0 0.841298 -1.245535 0.000077 11 6 0 0.246455 1.860483 0.000093 12 1 0 -2.408145 2.281492 -0.000205 13 1 0 -4.302148 0.658214 -0.000266 14 1 0 0.146546 2.528281 0.896380 15 8 0 1.630535 1.319833 0.000076 16 16 0 2.060826 -0.146644 -0.000014 17 8 0 3.444547 -0.723053 -0.000211 18 1 0 0.146544 2.528326 -0.896160 19 1 0 0.913120 -1.962429 0.916800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4101940 0.6576501 0.5201942 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1119744962 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000841 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.112689710040E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.0003 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 0.001843206 0.000010930 -0.006127912 2 6 0.009382409 -0.000020736 0.017765120 3 6 0.022227936 0.000014023 0.018798835 4 6 -0.002817824 -0.000010208 0.027675832 5 6 0.009550538 -0.000018410 0.015010788 6 6 -0.005671761 0.000012425 -0.002016008 7 1 0.010939280 0.019115587 -0.006300435 8 1 0.000201636 -0.000002599 0.001684101 9 1 0.000306250 0.000003516 -0.001216434 10 6 -0.103671615 -0.000002218 -0.080841369 11 6 -0.011721751 -0.000000380 -0.006136180 12 1 -0.001010420 0.000007416 -0.000773775 13 1 0.001374919 -0.000003958 0.001020043 14 1 -0.008201539 -0.006155326 0.007498397 15 8 0.008195016 0.000015627 -0.076419652 16 16 0.083651926 -0.000012588 0.137221919 17 8 -0.017318654 0.000007750 -0.048037698 18 1 -0.008203992 0.006149060 0.007500692 19 1 0.010944440 -0.019109909 -0.006306262 ------------------------------------------------------------------- Cartesian Forces: Max 0.137221919 RMS 0.031232109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086691529 RMS 0.014792554 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01826 0.02013 0.02022 Eigenvalues --- 0.02128 0.02159 0.02200 0.02288 0.02403 Eigenvalues --- 0.04377 0.05557 0.05776 0.06701 0.07982 Eigenvalues --- 0.08514 0.11913 0.12338 0.12443 0.12901 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22455 0.22540 0.23568 0.24235 0.24594 Eigenvalues --- 0.25002 0.33622 0.33654 0.33673 0.33685 Eigenvalues --- 0.35137 0.37230 0.37230 0.37230 0.37918 Eigenvalues --- 0.39496 0.39838 0.40700 0.42036 0.42577 Eigenvalues --- 0.45133 0.48484 0.49776 0.52455 0.71481 Eigenvalues --- 1.14449 RFO step: Lambda=-4.68787872D-02 EMin= 1.80490860D-02 Quartic linear search produced a step of 0.24841. Iteration 1 RMS(Cart)= 0.04465162 RMS(Int)= 0.00213537 Iteration 2 RMS(Cart)= 0.00273266 RMS(Int)= 0.00036259 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00036252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62148 0.00243 0.00453 0.00802 0.01259 2.63407 R2 2.64905 -0.00440 -0.00443 -0.00630 -0.01065 2.63840 R3 2.06232 -0.00103 -0.00271 -0.00332 -0.00603 2.05629 R4 2.67377 -0.01398 -0.00223 -0.03644 -0.03870 2.63507 R5 2.06194 -0.00088 -0.00288 -0.00288 -0.00576 2.05618 R6 2.72225 -0.02644 0.00668 -0.07878 -0.07280 2.64945 R7 2.97254 -0.04720 0.04724 -0.10468 -0.05759 2.91495 R8 2.67086 -0.01149 -0.00263 -0.03115 -0.03383 2.63704 R9 2.94349 -0.03521 0.04233 -0.09067 -0.04891 2.89458 R10 2.62288 0.00182 0.00459 0.00603 0.01064 2.63352 R11 2.06279 -0.00049 -0.00270 -0.00168 -0.00438 2.05840 R12 2.06227 -0.00104 -0.00271 -0.00336 -0.00606 2.05620 R13 2.20336 -0.02281 0.03003 -0.05829 -0.02825 2.17510 R14 3.10215 0.08669 0.08416 0.08889 0.17357 3.27573 R15 2.20336 -0.02281 0.03003 -0.05828 -0.02825 2.17510 R16 2.12059 -0.01140 0.01633 -0.02925 -0.01292 2.10767 R17 2.80799 -0.03308 0.03539 -0.06327 -0.02777 2.78023 R18 2.12059 -0.01140 0.01633 -0.02925 -0.01292 2.10767 R19 2.88807 0.03160 0.03516 0.04107 0.07679 2.96487 R20 2.83265 -0.04713 -0.05352 -0.12361 -0.17713 2.65552 A1 2.09386 -0.00375 -0.00117 -0.00800 -0.00923 2.08463 A2 2.10882 0.00049 0.00051 -0.00376 -0.00322 2.10560 A3 2.08051 0.00326 0.00066 0.01176 0.01245 2.09295 A4 2.11643 -0.00017 0.00215 -0.00429 -0.00230 2.11413 A5 2.09829 -0.00084 -0.00189 -0.00304 -0.00485 2.09345 A6 2.06846 0.00101 -0.00026 0.00732 0.00715 2.07561 A7 2.07522 0.00476 -0.00055 0.01297 0.01257 2.08779 A8 2.06732 -0.01562 -0.00930 -0.04283 -0.05153 2.01579 A9 2.14064 0.01086 0.00986 0.02987 0.03897 2.17960 A10 2.06201 0.00308 -0.00303 0.01608 0.01340 2.07541 A11 2.16582 0.01377 0.01435 0.01999 0.03316 2.19898 A12 2.05536 -0.01686 -0.01132 -0.03607 -0.04656 2.00879 A13 2.12253 0.00023 0.00331 -0.00556 -0.00245 2.12008 A14 2.06354 0.00110 -0.00117 0.00961 0.00854 2.07208 A15 2.09711 -0.00133 -0.00213 -0.00405 -0.00608 2.09103 A16 2.09631 -0.00415 -0.00070 -0.01120 -0.01197 2.08433 A17 2.07924 0.00347 0.00037 0.01342 0.01384 2.09308 A18 2.10764 0.00067 0.00033 -0.00223 -0.00186 2.10577 A19 1.86667 0.00065 -0.00028 -0.00645 -0.00669 1.85998 A20 2.01665 -0.00374 -0.01416 0.00843 -0.00518 2.01147 A21 1.86667 0.00065 -0.00028 -0.00644 -0.00669 1.85998 A22 1.94537 0.00218 0.01262 0.00718 0.01957 1.96495 A23 1.80925 -0.00183 -0.01112 -0.01304 -0.02457 1.78468 A24 1.94536 0.00218 0.01262 0.00717 0.01956 1.96492 A25 1.93049 -0.00025 0.01024 0.01111 0.02071 1.95120 A26 1.99587 0.00441 -0.01800 -0.02043 -0.03912 1.95675 A27 1.93049 -0.00025 0.01024 0.01110 0.02071 1.95120 A28 1.87493 -0.00403 0.00117 -0.01697 -0.01536 1.85957 A29 1.85024 0.00399 -0.00431 0.03509 0.02974 1.87998 A30 1.87492 -0.00403 0.00117 -0.01697 -0.01535 1.85957 A31 2.22860 0.00903 0.02124 0.05629 0.07836 2.30696 A32 2.01880 -0.03433 -0.01329 -0.09415 -0.10618 1.91261 A33 2.01348 -0.01066 -0.01302 -0.06117 -0.07481 1.93866 A34 2.25091 0.04499 0.02630 0.15532 0.18100 2.43191 D1 -0.00015 0.00000 0.00001 0.00007 0.00007 -0.00008 D2 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D3 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 D4 0.00012 0.00000 -0.00001 -0.00006 -0.00006 0.00006 D5 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D6 -3.14150 0.00000 0.00000 -0.00004 -0.00004 -3.14154 D7 3.14146 0.00000 0.00000 0.00005 0.00006 3.14152 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00025 0.00000 -0.00001 -0.00009 -0.00010 0.00015 D10 -3.14141 0.00000 -0.00001 -0.00007 -0.00008 -3.14149 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D13 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00011 D14 3.14151 0.00000 0.00000 0.00001 0.00002 3.14152 D15 3.14151 0.00000 0.00000 0.00001 0.00001 3.14153 D16 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D17 0.96475 -0.00075 -0.00646 -0.01025 -0.01673 0.94801 D18 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D19 -0.96475 0.00075 0.00646 0.01021 0.01670 -0.94806 D20 -2.17692 -0.00075 -0.00646 -0.01022 -0.01671 -2.19362 D21 -0.00006 0.00000 0.00000 0.00001 0.00002 -0.00005 D22 2.17677 0.00075 0.00646 0.01024 0.01672 2.19349 D23 -0.00004 0.00000 0.00000 0.00004 0.00005 0.00001 D24 -3.14142 0.00000 -0.00001 -0.00006 -0.00007 -3.14148 D25 3.14149 0.00000 0.00001 0.00007 0.00007 3.14156 D26 0.00012 0.00000 0.00000 -0.00004 -0.00004 0.00008 D27 -2.11928 0.00231 0.00323 0.02847 0.03237 -2.08691 D28 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D29 2.11934 -0.00231 -0.00323 -0.02846 -0.03235 2.08699 D30 1.02238 0.00231 0.00323 0.02845 0.03235 1.05472 D31 -3.14150 0.00000 0.00000 -0.00002 -0.00002 -3.14151 D32 -1.02219 -0.00231 -0.00323 -0.02848 -0.03238 -1.05457 D33 0.00014 0.00000 -0.00001 -0.00007 -0.00008 0.00006 D34 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D35 3.14151 0.00000 0.00000 0.00003 0.00004 3.14155 D36 -0.00022 0.00001 0.00001 0.00009 0.00010 -0.00012 D37 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D38 -3.14144 0.00000 0.00000 0.00003 0.00002 -3.14142 D39 2.13560 -0.00022 -0.00052 0.00361 0.00291 2.13850 D40 -1.00597 -0.00022 -0.00051 0.00366 0.00296 -1.00301 D41 -2.13534 0.00022 0.00051 -0.00366 -0.00296 -2.13830 D42 1.00628 0.00022 0.00051 -0.00361 -0.00291 1.00338 D43 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D44 2.14966 -0.00036 0.00192 -0.01209 -0.00982 2.13984 D45 -2.14957 0.00036 -0.00192 0.01207 0.00980 -2.13978 D46 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 D47 3.14144 0.00000 0.00000 -0.00004 -0.00005 3.14139 Item Value Threshold Converged? Maximum Force 0.086692 0.000450 NO RMS Force 0.014793 0.000300 NO Maximum Displacement 0.180410 0.001800 NO RMS Displacement 0.043834 0.001200 NO Predicted change in Energy=-2.752528D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009797 0.000023 -0.021285 2 6 0 0.018120 -0.000082 1.372326 3 6 0 1.225929 -0.000023 2.069178 4 6 0 2.435254 0.000324 1.359797 5 6 0 2.399134 0.000470 -0.035197 6 6 0 1.192101 0.000286 -0.731751 7 1 0 0.438183 -0.896547 3.883713 8 1 0 -0.956920 -0.000053 -0.557020 9 1 0 -0.913637 -0.000296 1.934250 10 6 0 1.105265 -0.000302 3.606975 11 6 0 3.838761 0.000517 1.973328 12 1 0 3.340512 0.000633 -0.583188 13 1 0 1.179499 0.000414 -1.819774 14 1 0 4.422733 0.901390 1.671048 15 8 0 3.800279 0.000243 3.444057 16 16 0 2.610457 -0.000235 4.466747 17 8 0 2.398919 -0.000725 5.855976 18 1 0 4.423123 -0.899992 1.670721 19 1 0 0.437961 0.895683 3.884020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393891 0.000000 3 C 2.428385 1.394419 0.000000 4 C 2.808142 2.417167 1.402030 0.000000 5 C 2.408971 2.765927 2.409316 1.395461 0.000000 6 C 1.396181 2.409434 2.801133 2.433105 1.393598 7 H 4.031567 2.699476 2.171828 3.341081 4.473011 8 H 1.088142 2.161730 3.414929 3.896284 3.396380 9 H 2.154308 1.088085 2.143816 3.397803 3.853981 10 C 3.795739 2.485063 1.542524 2.611261 3.865167 11 C 4.334730 3.867622 2.614589 1.531748 2.471173 12 H 3.397103 3.855169 3.392125 2.143521 1.089260 13 H 2.156152 3.396809 3.889229 3.418566 2.161533 14 H 4.829469 4.505830 3.345236 2.204284 2.796047 15 O 5.150270 4.312401 2.918488 2.491473 3.750789 16 S 5.196938 4.036788 2.768620 3.111886 4.506901 17 O 6.351701 5.076546 3.964309 4.496326 5.891173 18 H 4.829461 4.505877 3.345259 2.204283 2.795983 19 H 4.031638 2.699494 2.171828 3.341041 4.473015 6 7 8 9 10 6 C 0.000000 7 H 4.761850 0.000000 8 H 2.156113 4.740267 0.000000 9 H 3.397307 2.535960 2.491646 0.000000 10 C 4.339595 1.151016 4.646661 2.621826 0.000000 11 C 3.784476 4.002277 5.422289 4.752558 3.184463 12 H 2.153542 5.402005 4.297512 4.943206 4.749084 13 H 1.088096 5.820985 2.481700 4.298130 5.427257 14 H 4.125823 4.899499 5.892160 5.418408 3.945434 15 O 4.923410 3.507309 6.216073 4.949800 2.699934 16 S 5.388517 2.421172 6.161527 4.339675 1.733440 17 O 6.697355 2.921780 7.237967 5.133513 2.594523 18 H 4.125757 4.558189 5.892163 5.418478 3.945466 19 H 4.761912 1.792230 4.740345 2.535981 1.151015 11 12 13 14 15 11 C 0.000000 12 H 2.604617 0.000000 13 H 4.632418 2.489804 0.000000 14 H 1.115333 2.657846 4.849346 0.000000 15 O 1.471232 4.053405 5.880171 2.084005 0.000000 16 S 2.779544 5.102434 6.447324 3.451551 1.568939 17 O 4.141026 6.507645 7.772009 4.735320 2.789474 18 H 1.115333 2.657683 4.849266 1.801381 2.084005 19 H 4.002187 5.402025 5.821053 4.558035 3.507216 16 17 18 19 16 S 0.000000 17 O 1.405242 0.000000 18 H 3.451533 4.735234 0.000000 19 H 2.421152 2.921902 4.899454 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.978982 -1.095223 -0.000036 2 6 0 -1.654899 -1.530807 0.000104 3 6 0 -0.597102 -0.622252 0.000054 4 6 0 -0.865542 0.753839 0.000041 5 6 0 -2.193648 1.182143 -0.000055 6 6 0 -3.250907 0.274222 -0.000132 7 1 0 0.853847 -1.967126 -0.895992 8 1 0 -3.798363 -1.811231 -0.000024 9 1 0 -1.433578 -2.596146 0.000171 10 6 0 0.813768 -1.245811 0.000075 11 6 0 0.178511 1.874646 0.000074 12 1 0 -2.398635 2.251941 -0.000172 13 1 0 -4.281601 0.622966 -0.000196 14 1 0 0.086786 2.526016 0.900779 15 8 0 1.553344 1.350855 0.000069 16 16 0 2.123845 -0.110685 0.000004 17 8 0 3.364425 -0.770736 -0.000196 18 1 0 0.086796 2.526058 -0.900602 19 1 0 0.853875 -1.967004 0.896237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3946671 0.6698842 0.5270055 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8530458248 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000001 0.000000 -0.003848 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.231483355233E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 0.9993 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 -0.001451673 0.000005741 -0.001498815 2 6 -0.009459885 -0.000010925 -0.003127580 3 6 0.007528598 0.000002901 0.037149916 4 6 0.020312853 -0.000001596 0.014269090 5 6 0.002961296 -0.000007078 -0.008558923 6 6 -0.000821780 0.000006781 -0.002399236 7 1 0.013262660 0.014325148 -0.001157155 8 1 -0.000634390 -0.000001617 0.000655187 9 1 -0.002236366 0.000000999 -0.001097275 10 6 -0.057286520 -0.000001341 -0.052391064 11 6 -0.011461988 -0.000005370 0.011325017 12 1 0.000164533 0.000004251 -0.002335828 13 1 0.000857148 -0.000002234 -0.000123874 14 1 -0.005320419 -0.004077217 0.004472003 15 8 -0.001934589 0.000006780 -0.046065108 16 16 0.055130817 0.000018088 0.025776193 17 8 -0.017554921 -0.000015813 0.021795898 18 1 -0.005321683 0.004073440 0.004473170 19 1 0.013266307 -0.014320939 -0.001161614 ------------------------------------------------------------------- Cartesian Forces: Max 0.057286520 RMS 0.016781409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041925655 RMS 0.008336753 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.44D-02 DEPred=-2.75D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 8.4853D-01 1.1976D+00 Trust test= 1.25D+00 RLast= 3.99D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02021 Eigenvalues --- 0.02126 0.02155 0.02202 0.02286 0.02413 Eigenvalues --- 0.04234 0.05568 0.05782 0.06799 0.07823 Eigenvalues --- 0.08521 0.11841 0.12177 0.12349 0.12749 Eigenvalues --- 0.15115 0.16000 0.16000 0.16005 0.16576 Eigenvalues --- 0.22000 0.22555 0.23651 0.24132 0.24594 Eigenvalues --- 0.25005 0.33648 0.33663 0.33678 0.33685 Eigenvalues --- 0.37103 0.37230 0.37230 0.37575 0.39414 Eigenvalues --- 0.39686 0.40207 0.40791 0.42448 0.43233 Eigenvalues --- 0.47695 0.48426 0.49838 0.51464 0.64704 Eigenvalues --- 1.13821 RFO step: Lambda=-1.79509603D-02 EMin= 1.80534445D-02 Quartic linear search produced a step of 0.36668. Iteration 1 RMS(Cart)= 0.03376319 RMS(Int)= 0.00193504 Iteration 2 RMS(Cart)= 0.00204205 RMS(Int)= 0.00041279 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00041278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63407 0.00250 0.00462 0.00767 0.01236 2.64643 R2 2.63840 0.00292 -0.00390 0.00783 0.00406 2.64246 R3 2.05629 0.00023 -0.00221 0.00018 -0.00203 2.05426 R4 2.63507 0.01321 -0.01419 0.04437 0.03011 2.66518 R5 2.05618 0.00135 -0.00211 0.00430 0.00219 2.05837 R6 2.64945 0.00264 -0.02669 0.01542 -0.01222 2.63723 R7 2.91495 -0.02803 -0.02112 -0.05305 -0.07453 2.84042 R8 2.63704 0.01173 -0.01240 0.03826 0.02579 2.66283 R9 2.89458 -0.01983 -0.01793 -0.04007 -0.05859 2.83599 R10 2.63352 0.00249 0.00390 0.00729 0.01126 2.64478 R11 2.05840 0.00132 -0.00161 0.00409 0.00249 2.06089 R12 2.05620 0.00011 -0.00222 -0.00025 -0.00248 2.05373 R13 2.17510 -0.01912 -0.01036 -0.04621 -0.05657 2.11854 R14 3.27573 0.04193 0.06365 0.06412 0.12827 3.40399 R15 2.17510 -0.01912 -0.01036 -0.04620 -0.05656 2.11854 R16 2.10767 -0.00729 -0.00474 -0.01469 -0.01943 2.08825 R17 2.78023 -0.02533 -0.01018 -0.04629 -0.05615 2.72407 R18 2.10767 -0.00729 -0.00474 -0.01469 -0.01942 2.08825 R19 2.96487 0.01008 0.02816 0.02242 0.05133 3.01620 R20 2.65552 0.02419 -0.06495 0.07161 0.00666 2.66218 A1 2.08463 0.00137 -0.00339 0.00692 0.00350 2.08813 A2 2.10560 -0.00159 -0.00118 -0.00872 -0.00988 2.09572 A3 2.09295 0.00022 0.00456 0.00180 0.00638 2.09933 A4 2.11413 -0.00012 -0.00085 -0.00016 -0.00125 2.11288 A5 2.09345 -0.00209 -0.00178 -0.01554 -0.01720 2.07625 A6 2.07561 0.00222 0.00262 0.01570 0.01845 2.09405 A7 2.08779 -0.00192 0.00461 -0.01092 -0.00610 2.08169 A8 2.01579 0.00081 -0.01890 0.01075 -0.00724 2.00855 A9 2.17960 0.00110 0.01429 0.00018 0.01334 2.19294 A10 2.07541 0.00017 0.00491 0.00431 0.00957 2.08498 A11 2.19898 -0.00033 0.01216 -0.01806 -0.00727 2.19171 A12 2.00879 0.00016 -0.01707 0.01375 -0.00230 2.00649 A13 2.12008 -0.00051 -0.00090 -0.00436 -0.00550 2.11458 A14 2.07208 0.00225 0.00313 0.01605 0.01931 2.09138 A15 2.09103 -0.00174 -0.00223 -0.01170 -0.01380 2.07723 A16 2.08433 0.00101 -0.00439 0.00421 -0.00022 2.08411 A17 2.09308 0.00038 0.00507 0.00293 0.00802 2.10110 A18 2.10577 -0.00139 -0.00068 -0.00713 -0.00780 2.09798 A19 1.85998 0.00180 -0.00245 0.01855 0.01631 1.87629 A20 2.01147 0.00392 -0.00190 0.03348 0.03176 2.04323 A21 1.85998 0.00180 -0.00245 0.01856 0.01631 1.87629 A22 1.96495 -0.00431 0.00718 -0.03880 -0.03215 1.93280 A23 1.78468 0.00128 -0.00901 0.00866 -0.00128 1.78340 A24 1.96492 -0.00431 0.00717 -0.03881 -0.03215 1.93277 A25 1.95120 -0.00165 0.00759 0.00069 0.00800 1.95920 A26 1.95675 0.00814 -0.01435 0.01588 0.00099 1.95774 A27 1.95120 -0.00165 0.00759 0.00069 0.00799 1.95919 A28 1.85957 -0.00403 -0.00563 -0.01733 -0.02277 1.83680 A29 1.87998 0.00289 0.01091 0.01597 0.02622 1.90620 A30 1.85957 -0.00403 -0.00563 -0.01733 -0.02276 1.83680 A31 2.30696 0.00707 0.02873 0.03882 0.06888 2.37584 A32 1.91261 -0.01991 -0.03894 -0.07030 -0.10769 1.80492 A33 1.93866 -0.00873 -0.02743 -0.05038 -0.07858 1.86008 A34 2.43191 0.02864 0.06637 0.12068 0.18627 2.61818 D1 -0.00008 0.00000 0.00003 0.00003 0.00006 -0.00002 D2 -3.14158 0.00000 -0.00001 -0.00001 -0.00001 3.14159 D3 3.14156 0.00000 0.00001 0.00001 0.00002 3.14159 D4 0.00006 0.00000 -0.00002 -0.00003 -0.00005 0.00001 D5 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D6 -3.14154 0.00000 -0.00002 -0.00002 -0.00004 -3.14158 D7 3.14152 0.00000 0.00002 0.00003 0.00005 3.14157 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00015 0.00000 -0.00004 -0.00005 -0.00009 0.00006 D10 -3.14149 0.00000 -0.00003 -0.00003 -0.00006 -3.14155 D11 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D12 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D13 -0.00011 0.00000 0.00001 0.00004 0.00005 -0.00006 D14 3.14152 0.00000 0.00001 0.00002 0.00003 3.14155 D15 3.14153 0.00000 0.00001 0.00001 0.00002 3.14155 D16 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D17 0.94801 0.00146 -0.00614 0.01254 0.00627 0.95428 D18 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D19 -0.94806 -0.00146 0.00612 -0.01255 -0.00630 -0.95436 D20 -2.19362 0.00146 -0.00613 0.01256 0.00630 -2.18732 D21 -0.00005 0.00000 0.00001 0.00002 0.00002 -0.00003 D22 2.19349 -0.00146 0.00613 -0.01253 -0.00627 2.18722 D23 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 D24 -3.14148 0.00000 -0.00002 -0.00003 -0.00006 -3.14154 D25 3.14156 0.00000 0.00003 0.00002 0.00004 -3.14158 D26 0.00008 0.00000 -0.00002 -0.00002 -0.00004 0.00004 D27 -2.08691 0.00069 0.01187 0.01076 0.02296 -2.06395 D28 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D29 2.08699 -0.00069 -0.01186 -0.01076 -0.02295 2.06404 D30 1.05472 0.00069 0.01186 0.01075 0.02294 1.07766 D31 -3.14151 0.00000 -0.00001 -0.00001 -0.00002 -3.14153 D32 -1.05457 -0.00069 -0.01187 -0.01077 -0.02297 -1.07754 D33 0.00006 0.00000 -0.00003 -0.00003 -0.00005 0.00001 D34 3.14158 0.00000 -0.00001 0.00000 0.00000 3.14158 D35 3.14155 0.00000 0.00001 0.00001 0.00003 3.14157 D36 -0.00012 0.00000 0.00004 0.00004 0.00008 -0.00004 D37 0.00009 0.00000 -0.00001 -0.00003 -0.00004 0.00006 D38 -3.14142 0.00000 0.00001 0.00004 0.00003 -3.14139 D39 2.13850 0.00200 0.00107 0.01981 0.02034 2.15884 D40 -1.00301 0.00201 0.00108 0.01988 0.02041 -0.98260 D41 -2.13830 -0.00201 -0.00109 -0.01987 -0.02041 -2.15870 D42 1.00338 -0.00200 -0.00107 -0.01981 -0.02034 0.98303 D43 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D44 2.13984 0.00022 -0.00360 -0.00108 -0.00468 2.13516 D45 -2.13978 -0.00022 0.00359 0.00105 0.00463 -2.13515 D46 -0.00009 0.00000 0.00001 0.00003 0.00004 -0.00005 D47 3.14139 -0.00001 -0.00002 -0.00008 -0.00012 3.14127 Item Value Threshold Converged? Maximum Force 0.041926 0.000450 NO RMS Force 0.008337 0.000300 NO Maximum Displacement 0.201802 0.001800 NO RMS Displacement 0.033542 0.001200 NO Predicted change in Energy=-1.304473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009952 0.000031 -0.016262 2 6 0 0.023098 -0.000127 1.383779 3 6 0 1.248091 -0.000027 2.082697 4 6 0 2.444059 0.000304 1.363492 5 6 0 2.405692 0.000459 -0.045094 6 6 0 1.188735 0.000320 -0.736311 7 1 0 0.483662 -0.872774 3.866986 8 1 0 -0.963250 -0.000056 -0.538693 9 1 0 -0.917229 -0.000347 1.933540 10 6 0 1.126882 -0.000281 3.580889 11 6 0 3.821336 0.000498 1.959590 12 1 0 3.336677 0.000666 -0.613093 13 1 0 1.177181 0.000456 -1.823034 14 1 0 4.397540 0.901525 1.681595 15 8 0 3.790307 0.000246 3.400773 16 16 0 2.659566 -0.000193 4.527259 17 8 0 2.292129 -0.000733 5.887264 18 1 0 4.397923 -0.900188 1.681281 19 1 0 0.483429 0.871949 3.867264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400431 0.000000 3 C 2.447100 1.410353 0.000000 4 C 2.815295 2.421046 1.395563 0.000000 5 C 2.415816 2.778207 2.422300 1.409108 0.000000 6 C 1.398328 2.419399 2.819633 2.446428 1.399559 7 H 4.010618 2.672068 2.128315 3.297408 4.445346 8 H 1.087066 2.160737 3.429536 3.902315 3.404910 9 H 2.150553 1.089243 2.170451 3.409283 3.867402 10 C 3.772517 2.458786 1.503086 2.579109 3.844880 11 C 4.310772 3.841637 2.576189 1.500742 2.454140 12 H 3.399431 3.868760 3.410203 2.168792 1.090576 13 H 2.161877 3.408161 3.906376 3.429130 2.161091 14 H 4.808471 4.476317 3.300411 2.174737 2.785827 15 O 5.110586 4.273187 2.863597 2.441904 3.713644 16 S 5.269716 4.102734 2.822790 3.171098 4.579395 17 O 6.336497 5.042805 3.945218 4.526323 5.933445 18 H 4.808472 4.476350 3.300434 2.174732 2.785770 19 H 4.010665 2.672100 2.128315 3.297378 4.445349 6 7 8 9 10 6 C 0.000000 7 H 4.738118 0.000000 8 H 2.161040 4.718602 0.000000 9 H 3.400469 2.542014 2.472661 0.000000 10 C 4.317642 1.121083 4.619481 2.625290 0.000000 11 C 3.768085 3.942187 5.397563 4.738637 3.144630 12 H 2.151473 5.382723 4.300571 4.957929 4.740536 13 H 1.086785 5.798261 2.496193 4.300977 5.404157 14 H 4.117629 4.821049 5.872019 5.396631 3.888159 15 O 4.887089 3.451583 6.173791 4.930889 2.669509 16 S 5.465209 2.435553 6.228055 4.418239 1.801315 17 O 6.714851 2.848251 7.203501 5.092339 2.584022 18 H 4.117590 4.483247 5.872027 5.396683 3.888194 19 H 4.738153 1.744723 4.718658 2.542053 1.121083 11 12 13 14 15 11 C 0.000000 12 H 2.617937 0.000000 13 H 4.615171 2.475354 0.000000 14 H 1.105053 2.683761 4.844076 0.000000 15 O 1.441517 4.039419 5.840941 2.033865 0.000000 16 S 2.818268 5.184757 6.521019 3.454193 1.596104 17 O 4.214867 6.583748 7.790495 4.788995 2.902960 18 H 1.105053 2.683642 4.844023 1.801713 2.033872 19 H 3.942115 5.382728 5.798300 4.483111 3.451510 16 17 18 19 16 S 0.000000 17 O 1.408767 0.000000 18 H 3.454196 4.788913 0.000000 19 H 2.435528 2.848398 4.821022 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.970936 -1.126827 -0.000019 2 6 0 -1.634641 -1.545781 0.000061 3 6 0 -0.578898 -0.610633 0.000045 4 6 0 -0.875278 0.753095 0.000018 5 6 0 -2.221374 1.169763 -0.000066 6 6 0 -3.267240 0.239747 -0.000089 7 1 0 0.864856 -1.908483 -0.872241 8 1 0 -3.772191 -1.861471 -0.000012 9 1 0 -1.416490 -2.612955 0.000120 10 6 0 0.800724 -1.207215 0.000076 11 6 0 0.132080 1.865505 0.000048 12 1 0 -2.459799 2.233957 -0.000139 13 1 0 -4.299950 0.578293 -0.000141 14 1 0 0.054066 2.500718 0.900915 15 8 0 1.486724 1.372646 0.000055 16 16 0 2.189726 -0.060301 0.000032 17 8 0 3.359317 -0.845590 -0.000198 18 1 0 0.054076 2.500749 -0.900799 19 1 0 0.864865 -1.908373 0.872482 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3828022 0.6643060 0.5228866 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8485106456 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000002 0.000000 -0.004283 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.390029902423E-01 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 0.9989 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 0.000790868 0.000001187 0.007566586 2 6 -0.001240410 -0.000001629 -0.009929939 3 6 -0.005120295 -0.000000301 0.012500257 4 6 0.007187548 0.000000612 -0.009260077 5 6 -0.006474456 -0.000002335 -0.004487782 6 6 0.005566052 0.000002099 0.003842318 7 1 0.005785608 0.002809779 0.002624398 8 1 -0.000440373 -0.000000502 -0.000088995 9 1 0.000492897 -0.000000065 -0.000000997 10 6 -0.024624931 -0.000001330 -0.022070425 11 6 -0.005912836 -0.000006551 0.013084508 12 1 -0.000377119 0.000001304 0.000635388 13 1 0.000080760 -0.000000760 -0.000293513 14 1 -0.000218279 0.000698574 -0.000133143 15 8 -0.003066489 0.000000064 -0.007655674 16 16 0.035813617 0.000021898 -0.005082547 17 8 -0.013811069 -0.000014774 0.016259847 18 1 -0.000217374 -0.000698278 -0.000133645 19 1 0.005786280 -0.002808990 0.002623437 ------------------------------------------------------------------- Cartesian Forces: Max 0.035813617 RMS 0.008181765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019299271 RMS 0.003877880 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.59D-02 DEPred=-1.30D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 1.4270D+00 9.9062D-01 Trust test= 1.22D+00 RLast= 3.30D-01 DXMaxT set to 9.91D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02009 0.02018 Eigenvalues --- 0.02119 0.02151 0.02201 0.02285 0.02417 Eigenvalues --- 0.04141 0.05456 0.05703 0.06717 0.07799 Eigenvalues --- 0.08454 0.09856 0.12257 0.12455 0.12841 Eigenvalues --- 0.14292 0.16000 0.16000 0.16012 0.16125 Eigenvalues --- 0.22000 0.22550 0.23605 0.24172 0.24640 Eigenvalues --- 0.25170 0.33650 0.33671 0.33682 0.33686 Eigenvalues --- 0.36997 0.37230 0.37230 0.37825 0.39282 Eigenvalues --- 0.39772 0.40070 0.41024 0.42342 0.43481 Eigenvalues --- 0.47492 0.48445 0.49636 0.52114 0.61779 Eigenvalues --- 1.13283 RFO step: Lambda=-4.08607495D-03 EMin= 1.80540597D-02 Quartic linear search produced a step of 0.47321. Iteration 1 RMS(Cart)= 0.02976100 RMS(Int)= 0.00163411 Iteration 2 RMS(Cart)= 0.00161479 RMS(Int)= 0.00047878 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00047878 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64643 -0.00711 0.00585 -0.02187 -0.01597 2.63046 R2 2.64246 0.00064 0.00192 -0.00239 -0.00037 2.64209 R3 2.05426 0.00043 -0.00096 0.00114 0.00018 2.05444 R4 2.66518 0.00130 0.01425 -0.00986 0.00434 2.66952 R5 2.05837 -0.00043 0.00104 -0.00378 -0.00274 2.05563 R6 2.63723 0.00439 -0.00578 0.00876 0.00240 2.63963 R7 2.84042 -0.00662 -0.03527 -0.00233 -0.03790 2.80253 R8 2.66283 -0.00004 0.01220 -0.01286 -0.00071 2.66212 R9 2.83599 0.00032 -0.02773 0.01298 -0.01499 2.82100 R10 2.64478 -0.00640 0.00533 -0.02014 -0.01476 2.63003 R11 2.06089 -0.00065 0.00118 -0.00461 -0.00343 2.05746 R12 2.05373 0.00029 -0.00117 0.00068 -0.00049 2.05324 R13 2.11854 -0.00484 -0.02677 -0.00270 -0.02947 2.08907 R14 3.40399 0.01805 0.06070 0.02117 0.08205 3.48604 R15 2.11854 -0.00484 -0.02677 -0.00270 -0.02947 2.08907 R16 2.08825 0.00049 -0.00919 0.00778 -0.00141 2.08684 R17 2.72407 -0.00689 -0.02657 -0.00600 -0.03230 2.69178 R18 2.08825 0.00049 -0.00919 0.00778 -0.00141 2.08684 R19 3.01620 -0.00448 0.02429 -0.00382 0.02094 3.03714 R20 2.66218 0.01930 0.00315 0.03357 0.03673 2.69891 A1 2.08813 0.00124 0.00165 0.00208 0.00372 2.09185 A2 2.09572 -0.00076 -0.00467 -0.00071 -0.00538 2.09034 A3 2.09933 -0.00048 0.00302 -0.00137 0.00166 2.10099 A4 2.11288 0.00027 -0.00059 0.00250 0.00175 2.11463 A5 2.07625 0.00012 -0.00814 0.00587 -0.00219 2.07406 A6 2.09405 -0.00039 0.00873 -0.00837 0.00044 2.09450 A7 2.08169 -0.00194 -0.00288 -0.00637 -0.00908 2.07261 A8 2.00855 0.00413 -0.00343 0.01361 0.01082 2.01937 A9 2.19294 -0.00218 0.00631 -0.00724 -0.00174 2.19120 A10 2.08498 -0.00049 0.00453 0.00077 0.00545 2.09043 A11 2.19171 -0.00352 -0.00344 -0.01728 -0.02149 2.17022 A12 2.00649 0.00401 -0.00109 0.01652 0.01604 2.02253 A13 2.11458 -0.00018 -0.00260 -0.00025 -0.00300 2.11158 A14 2.09138 -0.00027 0.00914 -0.00738 0.00183 2.09322 A15 2.07723 0.00044 -0.00653 0.00762 0.00116 2.07839 A16 2.08411 0.00109 -0.00010 0.00127 0.00116 2.08527 A17 2.10110 -0.00046 0.00379 -0.00135 0.00244 2.10354 A18 2.09798 -0.00063 -0.00369 0.00009 -0.00360 2.09438 A19 1.87629 0.00274 0.00772 0.02626 0.03437 1.91066 A20 2.04323 0.00253 0.01503 0.01336 0.02850 2.07172 A21 1.87629 0.00274 0.00772 0.02627 0.03436 1.91065 A22 1.93280 -0.00465 -0.01521 -0.03992 -0.05595 1.87685 A23 1.78340 0.00146 -0.00060 0.01733 0.01372 1.79712 A24 1.93277 -0.00465 -0.01522 -0.03992 -0.05594 1.87682 A25 1.95920 -0.00200 0.00379 -0.01060 -0.00682 1.95238 A26 1.95774 0.00751 0.00047 0.02993 0.03028 1.98802 A27 1.95919 -0.00200 0.00378 -0.01059 -0.00682 1.95237 A28 1.83680 -0.00227 -0.01078 -0.00080 -0.01152 1.82527 A29 1.90620 0.00099 0.01241 -0.00627 0.00589 1.91209 A30 1.83680 -0.00227 -0.01077 -0.00079 -0.01151 1.82529 A31 2.37584 -0.00062 0.03259 -0.01710 0.01632 2.39216 A32 1.80492 -0.00372 -0.05096 -0.00167 -0.05188 1.75304 A33 1.86008 -0.01024 -0.03719 -0.05084 -0.08841 1.77168 A34 2.61818 0.01396 0.08815 0.05251 0.14028 2.75846 D1 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00001 D2 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D3 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D4 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D5 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D6 -3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14159 D7 3.14157 0.00000 0.00002 0.00000 0.00003 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00006 0.00000 -0.00004 -0.00001 -0.00005 0.00000 D10 -3.14155 0.00000 -0.00003 -0.00001 -0.00004 -3.14158 D11 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D12 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D13 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00001 D14 3.14155 0.00000 0.00001 0.00002 0.00003 3.14158 D15 3.14155 0.00000 0.00001 0.00001 0.00002 3.14157 D16 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D17 0.95428 0.00205 0.00297 0.02156 0.02461 0.97889 D18 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D19 -0.95436 -0.00205 -0.00298 -0.02155 -0.02462 -0.97897 D20 -2.18732 0.00205 0.00298 0.02157 0.02463 -2.16270 D21 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 D22 2.18722 -0.00205 -0.00297 -0.02154 -0.02460 2.16263 D23 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 D24 -3.14154 0.00000 -0.00003 -0.00002 -0.00004 -3.14158 D25 -3.14158 0.00000 0.00002 -0.00002 0.00001 -3.14158 D26 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00001 D27 -2.06395 -0.00087 0.01086 -0.01221 -0.00126 -2.06521 D28 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D29 2.06404 0.00087 -0.01086 0.01221 0.00126 2.06530 D30 1.07766 -0.00087 0.01085 -0.01222 -0.00128 1.07638 D31 -3.14153 0.00000 -0.00001 -0.00001 -0.00002 -3.14155 D32 -1.07754 0.00087 -0.01087 0.01220 0.00125 -1.07629 D33 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 D34 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D35 3.14157 0.00000 0.00001 0.00000 0.00002 3.14159 D36 -0.00004 0.00000 0.00004 0.00001 0.00004 0.00000 D37 0.00006 0.00000 -0.00002 -0.00002 -0.00003 0.00002 D38 -3.14139 0.00000 0.00001 0.00004 0.00002 -3.14137 D39 2.15884 0.00175 0.00963 0.01216 0.02040 2.17924 D40 -0.98260 0.00176 0.00966 0.01222 0.02045 -0.96215 D41 -2.15870 -0.00176 -0.00966 -0.01221 -0.02046 -2.17916 D42 0.98303 -0.00175 -0.00963 -0.01215 -0.02040 0.96263 D43 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 D44 2.13516 0.00042 -0.00221 0.00385 0.00152 2.13668 D45 -2.13515 -0.00042 0.00219 -0.00388 -0.00158 -2.13673 D46 -0.00005 0.00000 0.00002 0.00003 0.00004 0.00000 D47 3.14127 -0.00001 -0.00006 -0.00012 -0.00021 3.14106 Item Value Threshold Converged? Maximum Force 0.019299 0.000450 NO RMS Force 0.003878 0.000300 NO Maximum Displacement 0.213603 0.001800 NO RMS Displacement 0.029897 0.001200 NO Predicted change in Energy=-4.050670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008140 0.000032 -0.013157 2 6 0 0.025423 -0.000153 1.378418 3 6 0 1.251541 -0.000027 2.079990 4 6 0 2.442912 0.000293 1.350759 5 6 0 2.401178 0.000466 -0.057358 6 6 0 1.187320 0.000343 -0.738176 7 1 0 0.540037 -0.865365 3.885399 8 1 0 -0.964585 -0.000069 -0.530008 9 1 0 -0.914572 -0.000391 1.925869 10 6 0 1.146123 -0.000261 3.559272 11 6 0 3.804694 0.000473 1.962340 12 1 0 3.328205 0.000705 -0.628342 13 1 0 1.173818 0.000484 -1.824618 14 1 0 4.378899 0.902764 1.687294 15 8 0 3.797730 0.000240 3.386750 16 16 0 2.697142 -0.000150 4.557965 17 8 0 2.179096 -0.000744 5.888899 18 1 0 4.379269 -0.901488 1.686980 19 1 0 0.539787 0.864574 3.885647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391979 0.000000 3 C 2.442962 1.412647 0.000000 4 C 2.804982 2.417647 1.396833 0.000000 5 C 2.409724 2.775908 2.426916 1.408735 0.000000 6 C 1.398134 2.414534 2.818898 2.437245 1.391750 7 H 4.030899 2.701550 2.124746 3.285528 4.445091 8 H 1.087162 2.149931 3.423931 3.892084 3.398788 9 H 2.140430 1.087793 2.171589 3.406384 3.863598 10 C 3.754274 2.451957 1.483033 2.561091 3.828207 11 C 4.294216 3.824115 2.555862 1.492809 2.459478 12 H 3.392588 3.864642 3.412858 2.168083 1.088762 13 H 2.162965 3.402683 3.905382 3.419594 2.151656 14 H 4.790884 4.456840 3.278660 2.162349 2.787352 15 O 5.103334 4.273605 2.861940 2.445565 3.716481 16 S 5.311658 4.153023 2.868818 3.217266 4.624802 17 O 6.294305 4.998275 3.920223 4.545802 5.950403 18 H 4.790883 4.456858 3.278684 2.162344 2.787306 19 H 4.030922 2.701578 2.124741 3.285502 4.445081 6 7 8 9 10 6 C 0.000000 7 H 4.748249 0.000000 8 H 2.161950 4.744306 0.000000 9 H 3.393389 2.589174 2.456386 0.000000 10 C 4.297645 1.105488 4.601879 2.629537 0.000000 11 C 3.760775 3.886620 5.381246 4.719406 3.101321 12 H 2.143701 5.375668 4.293916 4.952288 4.722032 13 H 1.086526 5.809962 2.499756 4.292730 5.383961 14 H 4.108947 4.763907 5.855284 5.375262 3.843254 15 O 4.881522 3.407416 6.166088 4.933555 2.657214 16 S 5.507147 2.419512 6.268629 4.469049 1.844735 17 O 6.700877 2.729120 7.147384 5.027563 2.548372 18 H 4.108919 4.424256 5.855285 5.375294 3.843295 19 H 4.748256 1.729939 4.744338 2.589218 1.105488 11 12 13 14 15 11 C 0.000000 12 H 2.634136 0.000000 13 H 4.611134 2.464237 0.000000 14 H 1.104306 2.698117 4.839440 0.000000 15 O 1.424427 4.042452 5.834662 2.010089 0.000000 16 S 2.822046 5.224559 6.561850 3.447364 1.607184 17 O 4.249758 6.617770 7.778749 4.827935 2.980055 18 H 1.104306 2.698036 4.839400 1.804252 2.010104 19 H 3.886566 5.375652 5.809972 4.424138 3.407370 16 17 18 19 16 S 0.000000 17 O 1.428201 0.000000 18 H 3.447392 4.827859 0.000000 19 H 2.419491 2.729310 4.763898 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.960776 -1.143165 -0.000013 2 6 0 -1.629665 -1.550289 0.000034 3 6 0 -0.577132 -0.608086 0.000041 4 6 0 -0.893311 0.752492 0.000002 5 6 0 -2.242697 1.157082 -0.000058 6 6 0 -3.271667 0.219966 -0.000061 7 1 0 0.911738 -1.852988 -0.864848 8 1 0 -3.752948 -1.887734 -0.000016 9 1 0 -1.406687 -2.614984 0.000074 10 6 0 0.793365 -1.174763 0.000081 11 6 0 0.116619 1.851820 0.000021 12 1 0 -2.492096 2.216894 -0.000099 13 1 0 -4.306897 0.549872 -0.000104 14 1 0 0.036659 2.483688 0.902152 15 8 0 1.466105 1.395880 0.000033 16 16 0 2.230337 -0.017976 0.000059 17 8 0 3.329899 -0.929416 -0.000205 18 1 0 0.036660 2.483704 -0.902100 19 1 0 0.911719 -1.852889 0.865091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3687980 0.6620804 0.5208100 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9199637622 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000002 0.000000 -0.001766 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.436692457408E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 0.9987 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 -0.001883686 -0.000000753 0.001885961 2 6 -0.001157659 0.000000943 -0.003111683 3 6 -0.003180141 -0.000001734 0.001221531 4 6 0.000944851 0.000000823 -0.005819955 5 6 -0.001326159 0.000000885 -0.001637981 6 6 0.002231410 -0.000000075 -0.000884262 7 1 -0.000024167 -0.002843377 0.001962658 8 1 -0.000554514 0.000000133 -0.001002176 9 1 -0.000180534 -0.000000610 0.001288285 10 6 -0.005978067 0.000000155 -0.003579200 11 6 -0.001337794 -0.000005435 0.006034340 12 1 0.000907850 0.000000149 0.000430886 13 1 -0.000606110 0.000000078 -0.000864349 14 1 0.001383010 0.001855209 -0.001665771 15 8 -0.004103481 -0.000002635 0.010719476 16 16 0.017902539 0.000015670 -0.007053570 17 8 -0.004396444 -0.000008446 0.001778277 18 1 0.001384065 -0.001853539 -0.001666198 19 1 -0.000024970 0.002842561 0.001963730 ------------------------------------------------------------------- Cartesian Forces: Max 0.017902539 RMS 0.003581635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010027437 RMS 0.001984936 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -4.67D-03 DEPred=-4.05D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.6660D+00 7.3490D-01 Trust test= 1.15D+00 RLast= 2.45D-01 DXMaxT set to 9.91D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02018 Eigenvalues --- 0.02119 0.02151 0.02200 0.02284 0.02391 Eigenvalues --- 0.04176 0.05338 0.05568 0.06559 0.07515 Eigenvalues --- 0.07873 0.09136 0.12410 0.12549 0.13050 Eigenvalues --- 0.14318 0.16000 0.16001 0.16011 0.16136 Eigenvalues --- 0.22000 0.22544 0.23330 0.24071 0.24629 Eigenvalues --- 0.25137 0.33651 0.33673 0.33685 0.33712 Eigenvalues --- 0.37065 0.37230 0.37230 0.38033 0.39512 Eigenvalues --- 0.39758 0.40236 0.41536 0.42722 0.45399 Eigenvalues --- 0.46917 0.48445 0.51926 0.52800 0.60477 Eigenvalues --- 1.13090 RFO step: Lambda=-9.06602783D-04 EMin= 1.80530908D-02 Quartic linear search produced a step of 0.22748. Iteration 1 RMS(Cart)= 0.01332738 RMS(Int)= 0.00031866 Iteration 2 RMS(Cart)= 0.00027818 RMS(Int)= 0.00014101 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63046 0.00054 -0.00363 0.00442 0.00079 2.63125 R2 2.64209 0.00296 -0.00008 0.00772 0.00764 2.64973 R3 2.05444 0.00096 0.00004 0.00307 0.00311 2.05755 R4 2.66952 0.00220 0.00099 0.00577 0.00675 2.67626 R5 2.05563 0.00080 -0.00062 0.00315 0.00253 2.05816 R6 2.63963 0.00371 0.00055 0.00699 0.00748 2.64711 R7 2.80253 0.00265 -0.00862 0.00572 -0.00295 2.79958 R8 2.66212 0.00157 -0.00016 0.00449 0.00433 2.66645 R9 2.82100 0.00585 -0.00341 0.01112 0.00772 2.82872 R10 2.63003 0.00100 -0.00336 0.00505 0.00170 2.63173 R11 2.05746 0.00055 -0.00078 0.00242 0.00164 2.05910 R12 2.05324 0.00087 -0.00011 0.00281 0.00269 2.05593 R13 2.08907 0.00282 -0.00670 0.00715 0.00045 2.08952 R14 3.48604 0.00719 0.01866 0.00962 0.02827 3.51431 R15 2.08907 0.00282 -0.00670 0.00715 0.00045 2.08952 R16 2.08684 0.00265 -0.00032 0.00621 0.00589 2.09273 R17 2.69178 0.00305 -0.00735 0.00473 -0.00257 2.68921 R18 2.08684 0.00265 -0.00032 0.00621 0.00589 2.09273 R19 3.03714 -0.01003 0.00476 -0.00780 -0.00299 3.03415 R20 2.69891 0.00325 0.00835 -0.00079 0.00757 2.70648 A1 2.09185 0.00005 0.00085 -0.00074 0.00011 2.09196 A2 2.09034 0.00061 -0.00122 0.00465 0.00342 2.09377 A3 2.10099 -0.00066 0.00038 -0.00391 -0.00353 2.09746 A4 2.11463 0.00003 0.00040 0.00041 0.00079 2.11542 A5 2.07406 0.00104 -0.00050 0.00648 0.00599 2.08005 A6 2.09450 -0.00107 0.00010 -0.00689 -0.00678 2.08771 A7 2.07261 -0.00010 -0.00207 0.00018 -0.00185 2.07076 A8 2.01937 0.00273 0.00246 0.00590 0.00844 2.02782 A9 2.19120 -0.00263 -0.00040 -0.00609 -0.00659 2.18461 A10 2.09043 -0.00037 0.00124 -0.00057 0.00067 2.09110 A11 2.17022 -0.00181 -0.00489 -0.00445 -0.00940 2.16082 A12 2.02253 0.00218 0.00365 0.00502 0.00872 2.03126 A13 2.11158 0.00011 -0.00068 0.00055 -0.00015 2.11143 A14 2.09322 -0.00092 0.00042 -0.00544 -0.00501 2.08820 A15 2.07839 0.00081 0.00026 0.00489 0.00516 2.08356 A16 2.08527 0.00028 0.00026 0.00017 0.00043 2.08570 A17 2.10354 -0.00075 0.00056 -0.00413 -0.00357 2.09997 A18 2.09438 0.00047 -0.00082 0.00396 0.00314 2.09751 A19 1.91066 0.00107 0.00782 0.00561 0.01349 1.92415 A20 2.07172 0.00029 0.00648 0.00292 0.00944 2.08117 A21 1.91065 0.00107 0.00782 0.00562 0.01349 1.92414 A22 1.87685 -0.00157 -0.01273 -0.01137 -0.02428 1.85257 A23 1.79712 0.00071 0.00312 0.00926 0.01134 1.80846 A24 1.87682 -0.00157 -0.01273 -0.01137 -0.02428 1.85254 A25 1.95238 -0.00135 -0.00155 -0.00759 -0.00923 1.94315 A26 1.98802 0.00370 0.00689 0.01323 0.02015 2.00817 A27 1.95237 -0.00135 -0.00155 -0.00758 -0.00922 1.94315 A28 1.82527 -0.00044 -0.00262 0.00443 0.00182 1.82710 A29 1.91209 -0.00004 0.00134 -0.00584 -0.00462 1.90747 A30 1.82529 -0.00044 -0.00262 0.00443 0.00183 1.82712 A31 2.39216 -0.00222 0.00371 -0.01295 -0.00915 2.38301 A32 1.75304 0.00266 -0.01180 0.00733 -0.00445 1.74859 A33 1.77168 -0.00599 -0.02011 -0.02258 -0.04270 1.72898 A34 2.75846 0.00333 0.03191 0.01525 0.04715 2.80562 D1 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D10 -3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14159 D11 -3.14158 0.00000 -0.00001 -0.00001 -0.00001 3.14159 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D13 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 D14 3.14158 0.00000 0.00001 0.00001 0.00001 3.14159 D15 3.14157 0.00000 0.00001 0.00001 0.00001 3.14159 D16 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D17 0.97889 0.00099 0.00560 0.00844 0.01414 0.99303 D18 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D19 -0.97897 -0.00099 -0.00560 -0.00843 -0.01413 -0.99310 D20 -2.16270 0.00099 0.00560 0.00844 0.01414 -2.14855 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D22 2.16263 -0.00099 -0.00560 -0.00843 -0.01413 2.14850 D23 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D24 -3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14159 D25 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D26 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D27 -2.06521 -0.00103 -0.00029 -0.00947 -0.00970 -2.07491 D28 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D29 2.06530 0.00103 0.00029 0.00947 0.00969 2.07500 D30 1.07638 -0.00103 -0.00029 -0.00947 -0.00970 1.06668 D31 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D32 -1.07629 0.00103 0.00028 0.00946 0.00969 -1.06660 D33 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D37 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D38 -3.14137 0.00000 0.00001 0.00003 0.00002 -3.14135 D39 2.17924 0.00031 0.00464 -0.00015 0.00408 2.18332 D40 -0.96215 0.00031 0.00465 -0.00011 0.00411 -0.95804 D41 -2.17916 -0.00031 -0.00465 0.00012 -0.00411 -2.18327 D42 0.96263 -0.00031 -0.00464 0.00015 -0.00408 0.95856 D43 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D44 2.13668 0.00020 0.00035 0.00142 0.00181 2.13848 D45 -2.13673 -0.00020 -0.00036 -0.00143 -0.00183 -2.13856 D46 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 D47 3.14106 -0.00001 -0.00005 -0.00011 -0.00016 3.14090 Item Value Threshold Converged? Maximum Force 0.010027 0.000450 NO RMS Force 0.001985 0.000300 NO Maximum Displacement 0.082783 0.001800 NO RMS Displacement 0.013338 0.001200 NO Predicted change in Energy=-6.333156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013660 0.000029 -0.018324 2 6 0 0.019265 -0.000159 1.373686 3 6 0 1.247597 -0.000026 2.078577 4 6 0 2.441909 0.000291 1.346568 5 6 0 2.400215 0.000473 -0.063843 6 6 0 1.185519 0.000348 -0.745012 7 1 0 0.563195 -0.869433 3.902535 8 1 0 -0.969531 -0.000076 -0.539678 9 1 0 -0.918843 -0.000407 1.927003 10 6 0 1.152915 -0.000250 3.557019 11 6 0 3.801966 0.000461 1.971813 12 1 0 3.330876 0.000723 -0.630551 13 1 0 1.168503 0.000492 -1.832830 14 1 0 4.375982 0.903822 1.687501 15 8 0 3.811165 0.000239 3.394853 16 16 0 2.714238 -0.000128 4.567332 17 8 0 2.135289 -0.000759 5.877306 18 1 0 4.376346 -0.902571 1.687191 19 1 0 0.562929 0.868658 3.902777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392400 0.000000 3 C 2.446991 1.416217 0.000000 4 C 2.809404 2.422796 1.400792 0.000000 5 C 2.414304 2.781260 2.432794 1.411026 0.000000 6 C 1.402179 2.418477 2.824271 2.439923 1.392651 7 H 4.057322 2.728841 2.133331 3.289219 4.456852 8 H 1.088806 2.153760 3.430877 3.898185 3.403175 9 H 2.145612 1.089131 2.171736 3.410508 3.870350 10 C 3.760848 2.460102 1.481471 2.558829 3.829673 11 C 4.303447 3.829698 2.556599 1.496892 2.471599 12 H 3.400110 3.870883 3.417518 2.167778 1.089628 13 H 2.165628 3.406244 3.912207 3.424929 2.155558 14 H 4.795377 4.460565 3.279737 2.161768 2.790502 15 O 5.126311 4.296931 2.881746 2.463804 3.735419 16 S 5.335698 4.178786 2.888760 3.232257 4.641809 17 O 6.275064 4.975957 3.901069 4.541102 5.947052 18 H 4.795376 4.460581 3.279762 2.161766 2.790467 19 H 4.057339 2.728867 2.133328 3.289199 4.456841 6 7 8 9 10 6 C 0.000000 7 H 4.769015 0.000000 8 H 2.164810 4.778942 0.000000 9 H 3.401177 2.618085 2.467202 0.000000 10 C 4.302155 1.105726 4.613860 2.636121 0.000000 11 C 3.771861 3.869631 5.392103 4.721022 3.087127 12 H 2.148409 5.382017 4.301367 4.959959 4.720092 13 H 1.087952 5.832460 2.498686 4.300391 5.389872 14 H 4.112474 4.752700 5.861047 5.376817 3.834138 15 O 4.902295 3.400497 6.191574 4.952530 2.663192 16 S 5.527927 2.413427 6.296960 4.491171 1.859694 17 O 6.690079 2.669418 7.128646 4.993257 2.519680 18 H 4.112452 4.410099 5.861045 5.376843 3.834182 19 H 4.769017 1.738090 4.778968 2.618130 1.105726 11 12 13 14 15 11 C 0.000000 12 H 2.644660 0.000000 13 H 4.627142 2.474133 0.000000 14 H 1.107424 2.698370 4.847335 0.000000 15 O 1.423069 4.053955 5.857673 2.012593 0.000000 16 S 2.814227 5.234332 6.584176 3.445569 1.605602 17 O 4.246256 6.616769 7.770513 4.836676 2.995185 18 H 1.107424 2.698310 4.847302 1.806393 2.012611 19 H 3.869593 5.381998 5.832463 4.409995 3.400466 16 17 18 19 16 S 0.000000 17 O 1.432206 0.000000 18 H 3.445608 4.836596 0.000000 19 H 2.413411 2.669638 4.752706 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.967921 -1.145013 -0.000014 2 6 0 -1.636788 -1.553497 0.000028 3 6 0 -0.579971 -0.610731 0.000041 4 6 0 -0.897224 0.753662 -0.000002 5 6 0 -2.248586 1.159639 -0.000052 6 6 0 -3.278589 0.222317 -0.000055 7 1 0 0.934482 -1.836472 -0.868921 8 1 0 -3.764531 -1.887246 -0.000020 9 1 0 -1.408144 -2.618358 0.000059 10 6 0 0.792859 -1.167594 0.000087 11 6 0 0.125637 1.846568 0.000007 12 1 0 -2.492288 2.221665 -0.000083 13 1 0 -4.316081 0.549806 -0.000093 14 1 0 0.037119 2.481220 0.903206 15 8 0 1.478716 1.405769 0.000026 16 16 0 2.244648 -0.005367 0.000074 17 8 0 3.304660 -0.968481 -0.000220 18 1 0 0.037121 2.481229 -0.903186 19 1 0 0.934454 -1.836382 0.869169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3532829 0.6603238 0.5189911 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5856518697 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000820 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.444297566555E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 0.9987 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 0.000764381 -0.000000448 0.001397750 2 6 0.001288927 0.000001326 -0.001646916 3 6 -0.001923469 -0.000001360 -0.002581248 4 6 -0.001464975 0.000000419 -0.002357799 5 6 -0.001741696 0.000000364 0.000574691 6 6 0.000822421 -0.000000585 0.001372582 7 1 -0.000771231 -0.002071340 0.000500525 8 1 0.000286791 0.000000202 -0.000257968 9 1 0.000337204 -0.000000171 0.000464353 10 6 -0.002028428 0.000000853 -0.001543973 11 6 -0.001150479 -0.000004455 0.000959317 12 1 0.000096271 -0.000000245 0.000373029 13 1 -0.000328391 0.000000093 0.000135989 14 1 0.000783088 0.000849770 -0.000775487 15 8 -0.005000115 -0.000002579 0.010102290 16 16 0.010890016 0.000014279 -0.007761757 17 8 -0.000872124 -0.000007940 0.001319081 18 1 0.000783294 -0.000848780 -0.000775588 19 1 -0.000771484 0.002070596 0.000501131 ------------------------------------------------------------------- Cartesian Forces: Max 0.010890016 RMS 0.002523351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009750284 RMS 0.001285790 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -7.61D-04 DEPred=-6.33D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.72D-02 DXNew= 1.6660D+00 2.9159D-01 Trust test= 1.20D+00 RLast= 9.72D-02 DXMaxT set to 9.91D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02121 0.02152 0.02199 0.02284 0.02373 Eigenvalues --- 0.04225 0.05296 0.05504 0.06482 0.06961 Eigenvalues --- 0.07890 0.09877 0.12457 0.12574 0.13162 Eigenvalues --- 0.14235 0.15999 0.16000 0.16013 0.16056 Eigenvalues --- 0.21950 0.22022 0.22594 0.24013 0.24540 Eigenvalues --- 0.24864 0.33650 0.33684 0.33687 0.33722 Eigenvalues --- 0.37072 0.37230 0.37230 0.37829 0.39505 Eigenvalues --- 0.39719 0.40126 0.41391 0.43264 0.44862 Eigenvalues --- 0.47026 0.48449 0.50756 0.55046 0.59799 Eigenvalues --- 1.06296 RFO step: Lambda=-2.50309198D-04 EMin= 1.80523849D-02 Quartic linear search produced a step of 0.27171. Iteration 1 RMS(Cart)= 0.00461816 RMS(Int)= 0.00003566 Iteration 2 RMS(Cart)= 0.00003054 RMS(Int)= 0.00002271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63125 -0.00177 0.00022 -0.00442 -0.00420 2.62705 R2 2.64973 -0.00106 0.00208 -0.00393 -0.00185 2.64788 R3 2.05755 -0.00013 0.00084 -0.00082 0.00003 2.05757 R4 2.67626 -0.00187 0.00183 -0.00531 -0.00347 2.67279 R5 2.05816 -0.00005 0.00069 -0.00040 0.00029 2.05845 R6 2.64711 -0.00098 0.00203 -0.00307 -0.00104 2.64608 R7 2.79958 0.00080 -0.00080 0.00071 -0.00009 2.79948 R8 2.66645 -0.00182 0.00118 -0.00508 -0.00391 2.66255 R9 2.82872 0.00191 0.00210 0.00207 0.00417 2.83289 R10 2.63173 -0.00161 0.00046 -0.00423 -0.00376 2.62797 R11 2.05910 -0.00011 0.00045 -0.00050 -0.00006 2.05904 R12 2.05593 -0.00013 0.00073 -0.00079 -0.00006 2.05587 R13 2.08952 0.00220 0.00012 0.00485 0.00497 2.09449 R14 3.51431 0.00420 0.00768 0.00235 0.01002 3.52434 R15 2.08952 0.00220 0.00012 0.00484 0.00497 2.09449 R16 2.09273 0.00130 0.00160 0.00267 0.00428 2.09700 R17 2.68921 0.00229 -0.00070 0.00271 0.00202 2.69123 R18 2.09273 0.00130 0.00160 0.00267 0.00427 2.09700 R19 3.03415 -0.00975 -0.00081 -0.01000 -0.01081 3.02333 R20 2.70648 0.00156 0.00206 0.00586 0.00792 2.71439 A1 2.09196 -0.00005 0.00003 -0.00017 -0.00014 2.09181 A2 2.09377 0.00040 0.00093 0.00225 0.00318 2.09695 A3 2.09746 -0.00035 -0.00096 -0.00208 -0.00304 2.09442 A4 2.11542 -0.00018 0.00022 -0.00054 -0.00033 2.11510 A5 2.08005 0.00068 0.00163 0.00352 0.00515 2.08520 A6 2.08771 -0.00050 -0.00184 -0.00298 -0.00482 2.08289 A7 2.07076 0.00037 -0.00050 0.00106 0.00056 2.07131 A8 2.02782 0.00112 0.00229 0.00226 0.00456 2.03238 A9 2.18461 -0.00148 -0.00179 -0.00332 -0.00512 2.17949 A10 2.09110 -0.00026 0.00018 -0.00075 -0.00057 2.09053 A11 2.16082 -0.00009 -0.00255 0.00092 -0.00164 2.15919 A12 2.03126 0.00034 0.00237 -0.00016 0.00221 2.03347 A13 2.11143 -0.00003 -0.00004 -0.00011 -0.00015 2.11127 A14 2.08820 -0.00037 -0.00136 -0.00178 -0.00314 2.08506 A15 2.08356 0.00039 0.00140 0.00189 0.00330 2.08685 A16 2.08570 0.00014 0.00012 0.00052 0.00064 2.08634 A17 2.09997 -0.00041 -0.00097 -0.00218 -0.00315 2.09681 A18 2.09751 0.00027 0.00085 0.00166 0.00251 2.10003 A19 1.92415 0.00009 0.00367 -0.00145 0.00222 1.92637 A20 2.08117 -0.00055 0.00257 -0.00015 0.00242 2.08359 A21 1.92414 0.00009 0.00367 -0.00144 0.00223 1.92637 A22 1.85257 0.00008 -0.00660 -0.00032 -0.00694 1.84563 A23 1.80846 0.00034 0.00308 0.00447 0.00740 1.81586 A24 1.85254 0.00008 -0.00660 -0.00032 -0.00694 1.84561 A25 1.94315 -0.00046 -0.00251 -0.00202 -0.00458 1.93857 A26 2.00817 0.00132 0.00548 0.00425 0.00973 2.01790 A27 1.94315 -0.00046 -0.00251 -0.00201 -0.00457 1.93858 A28 1.82710 -0.00012 0.00050 0.00143 0.00194 1.82904 A29 1.90747 -0.00016 -0.00125 -0.00302 -0.00433 1.90314 A30 1.82712 -0.00012 0.00050 0.00144 0.00194 1.82906 A31 2.38301 -0.00091 -0.00249 -0.00665 -0.00913 2.37388 A32 1.74859 0.00171 -0.00121 0.00495 0.00373 1.75232 A33 1.72898 -0.00121 -0.01160 -0.00240 -0.01400 1.71498 A34 2.80562 -0.00050 0.01281 -0.00255 0.01027 2.81588 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D14 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D17 0.99303 0.00025 0.00384 0.00189 0.00576 0.99878 D18 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D19 -0.99310 -0.00025 -0.00384 -0.00187 -0.00573 -0.99884 D20 -2.14855 0.00025 0.00384 0.00189 0.00576 -2.14280 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 2.14850 -0.00025 -0.00384 -0.00187 -0.00573 2.14277 D23 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.07491 -0.00043 -0.00263 -0.00337 -0.00597 -2.08088 D28 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D29 2.07500 0.00043 0.00263 0.00336 0.00596 2.08095 D30 1.06668 -0.00043 -0.00264 -0.00337 -0.00597 1.06071 D31 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D32 -1.06660 0.00043 0.00263 0.00336 0.00596 -1.06064 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D38 -3.14135 0.00000 0.00001 0.00003 0.00003 -3.14131 D39 2.18332 -0.00022 0.00111 -0.00238 -0.00132 2.18200 D40 -0.95804 -0.00022 0.00112 -0.00234 -0.00128 -0.95932 D41 -2.18327 0.00022 -0.00112 0.00236 0.00129 -2.18198 D42 0.95856 0.00022 -0.00111 0.00239 0.00133 0.95989 D43 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D44 2.13848 0.00014 0.00049 0.00109 0.00161 2.14010 D45 -2.13856 -0.00014 -0.00050 -0.00108 -0.00161 -2.14017 D46 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D47 3.14090 0.00000 -0.00004 -0.00010 -0.00015 3.14075 Item Value Threshold Converged? Maximum Force 0.009750 0.000450 NO RMS Force 0.001286 0.000300 NO Maximum Displacement 0.020667 0.001800 NO RMS Displacement 0.004628 0.001200 NO Predicted change in Energy=-1.627792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013612 0.000027 -0.019030 2 6 0 0.017625 -0.000156 1.370795 3 6 0 1.243763 -0.000021 2.075815 4 6 0 2.438638 0.000293 1.345776 5 6 0 2.398181 0.000475 -0.062603 6 6 0 1.185687 0.000346 -0.743625 7 1 0 0.570073 -0.874025 3.905713 8 1 0 -0.967213 -0.000079 -0.544552 9 1 0 -0.918408 -0.000406 1.927913 10 6 0 1.154568 -0.000241 3.554549 11 6 0 3.798786 0.000457 1.976089 12 1 0 3.331063 0.000723 -0.625590 13 1 0 1.166679 0.000488 -1.831378 14 1 0 4.373193 0.904268 1.685251 15 8 0 3.817515 0.000250 3.400105 16 16 0 2.721646 -0.000106 4.565731 17 8 0 2.124352 -0.000788 5.872050 18 1 0 4.373552 -0.903030 1.684954 19 1 0 0.569789 0.873253 3.905959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390176 0.000000 3 C 2.443229 1.414379 0.000000 4 C 2.806461 2.421142 1.400244 0.000000 5 C 2.412187 2.778791 2.430126 1.408960 0.000000 6 C 1.401199 2.415604 2.820038 2.436284 1.390660 7 H 4.063036 2.737637 2.136883 3.287742 4.455813 8 H 1.088820 2.153708 3.428518 3.895274 3.399729 9 H 2.146914 1.089283 2.167224 3.407145 3.868064 10 C 3.759669 2.461995 1.481422 2.554900 3.824966 11 C 4.302892 3.829303 2.556969 1.499099 2.473451 12 H 3.399231 3.868388 3.413856 2.163956 1.089598 13 H 2.162798 3.402093 3.907953 3.422307 2.155264 14 H 4.792315 4.459578 3.280795 2.162156 2.787922 15 O 5.134980 4.307814 2.894468 2.474181 3.742306 16 S 5.338695 4.185611 2.895482 3.232368 4.639623 17 O 6.267034 4.969869 3.897029 4.537173 5.940967 18 H 4.792315 4.459593 3.280819 2.162158 2.787896 19 H 4.063055 2.737661 2.136885 3.287734 4.455811 6 7 8 9 10 6 C 0.000000 7 H 4.770729 0.000000 8 H 2.162085 4.788725 0.000000 9 H 3.400637 2.624973 2.472946 0.000000 10 C 4.298287 1.108355 4.615689 2.634991 0.000000 11 C 3.771622 3.861704 5.391510 4.717440 3.079517 12 H 2.148621 5.377822 4.299041 4.957659 4.712822 13 H 1.087919 5.833947 2.491871 4.298821 5.385941 14 H 4.108127 4.749369 5.857457 5.373859 3.830399 15 O 4.908872 3.400864 6.201124 4.959468 2.667422 16 S 5.527063 2.414254 6.302592 4.495339 1.864999 17 O 6.681935 2.654205 7.122538 4.981426 2.512228 18 H 4.108110 4.404437 5.857456 5.373881 3.830439 19 H 4.770737 1.747279 4.788751 2.625010 1.108354 11 12 13 14 15 11 C 0.000000 12 H 2.643388 0.000000 13 H 4.628692 2.477596 0.000000 14 H 1.109687 2.691173 4.844092 0.000000 15 O 1.424139 4.054979 5.864755 2.016619 0.000000 16 S 2.804723 5.226969 6.583382 3.441317 1.599879 17 O 4.240547 6.608743 7.762728 4.837943 2.996217 18 H 1.109686 2.691127 4.844065 1.807298 2.016639 19 H 3.861683 5.377814 5.833956 4.404361 3.400846 16 17 18 19 16 S 0.000000 17 O 1.436395 0.000000 18 H 3.441357 4.837841 0.000000 19 H 2.414238 2.654454 4.749385 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.969837 -1.140921 -0.000015 2 6 0 -1.641885 -1.552178 0.000032 3 6 0 -0.584322 -0.613014 0.000044 4 6 0 -0.897618 0.751731 -0.000004 5 6 0 -2.246090 1.160130 -0.000054 6 6 0 -3.276567 0.226293 -0.000059 7 1 0 0.937443 -1.832602 -0.873514 8 1 0 -3.770719 -1.878564 -0.000022 9 1 0 -1.410470 -2.616596 0.000063 10 6 0 0.789743 -1.166687 0.000094 11 6 0 0.131608 1.841682 -0.000002 12 1 0 -2.484071 2.223422 -0.000087 13 1 0 -4.314169 0.553324 -0.000098 14 1 0 0.037915 2.478901 0.903645 15 8 0 1.488017 1.407717 0.000030 16 16 0 2.245808 -0.001313 0.000091 17 8 0 3.295185 -0.982149 -0.000250 18 1 0 0.037926 2.478897 -0.903653 19 1 0 0.937414 -1.832526 0.873765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3524126 0.6605778 0.5191246 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6070420271 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000745 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.446333887642E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9987 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 -0.000560841 -0.000000290 -0.000221502 2 6 -0.000130363 0.000000441 0.000486264 3 6 -0.000507290 -0.000000978 -0.000529704 4 6 0.000273341 0.000000112 0.000833789 5 6 0.000554625 0.000000441 -0.000070462 6 6 0.000106684 -0.000000100 -0.000554640 7 1 -0.000338947 -0.000585552 -0.000127358 8 1 0.000003932 0.000000054 -0.000071939 9 1 -0.000034272 -0.000000013 0.000107017 10 6 -0.001869567 0.000000136 -0.000548620 11 6 -0.000174223 -0.000003923 -0.001137267 12 1 0.000086283 -0.000000127 -0.000080621 13 1 -0.000050459 0.000000096 -0.000063585 14 1 0.000222572 0.000064158 -0.000037514 15 8 -0.005055267 -0.000002189 0.007012719 16 16 0.006469428 0.000013959 -0.003719009 17 8 0.001120747 -0.000007630 -0.001112410 18 1 0.000222164 -0.000063871 -0.000037600 19 1 -0.000338547 0.000585278 -0.000127557 ------------------------------------------------------------------- Cartesian Forces: Max 0.007012719 RMS 0.001576608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007615250 RMS 0.000874471 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.04D-04 DEPred=-1.63D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 1.6660D+00 1.2103D-01 Trust test= 1.25D+00 RLast= 4.03D-02 DXMaxT set to 9.91D-01 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02123 0.02153 0.02199 0.02284 0.02366 Eigenvalues --- 0.04246 0.05287 0.05478 0.06454 0.06954 Eigenvalues --- 0.07875 0.10280 0.12541 0.12580 0.13210 Eigenvalues --- 0.14211 0.15586 0.16000 0.16006 0.16030 Eigenvalues --- 0.20590 0.22003 0.22615 0.23991 0.24396 Eigenvalues --- 0.24764 0.33643 0.33667 0.33685 0.33694 Eigenvalues --- 0.36406 0.37075 0.37230 0.37230 0.39459 Eigenvalues --- 0.39777 0.40379 0.41422 0.43091 0.45420 Eigenvalues --- 0.46781 0.48448 0.49022 0.58435 0.59735 Eigenvalues --- 0.88498 RFO step: Lambda=-1.05991088D-04 EMin= 1.80520622D-02 Quartic linear search produced a step of 0.34439. Iteration 1 RMS(Cart)= 0.00252519 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62705 0.00063 -0.00145 0.00170 0.00025 2.62731 R2 2.64788 0.00070 -0.00064 0.00255 0.00191 2.64979 R3 2.05757 0.00003 0.00001 0.00034 0.00035 2.05792 R4 2.67279 0.00011 -0.00120 0.00110 -0.00009 2.67270 R5 2.05845 0.00008 0.00010 0.00048 0.00058 2.05903 R6 2.64608 0.00021 -0.00036 0.00221 0.00186 2.64793 R7 2.79948 0.00022 -0.00003 0.00140 0.00137 2.80085 R8 2.66255 0.00043 -0.00135 0.00188 0.00054 2.66309 R9 2.83289 0.00006 0.00144 0.00034 0.00178 2.83466 R10 2.62797 0.00062 -0.00130 0.00168 0.00038 2.62835 R11 2.05904 0.00012 -0.00002 0.00056 0.00054 2.05959 R12 2.05587 0.00006 -0.00002 0.00045 0.00043 2.05630 R13 2.09449 0.00060 0.00171 0.00169 0.00340 2.09789 R14 3.52434 0.00283 0.00345 0.00177 0.00523 3.52956 R15 2.09449 0.00060 0.00171 0.00169 0.00340 2.09788 R16 2.09700 0.00018 0.00147 0.00058 0.00206 2.09906 R17 2.69123 0.00115 0.00070 0.00191 0.00261 2.69384 R18 2.09700 0.00018 0.00147 0.00058 0.00205 2.09906 R19 3.02333 -0.00762 -0.00372 -0.00907 -0.01279 3.01054 R20 2.71439 -0.00148 0.00273 -0.00327 -0.00055 2.71385 A1 2.09181 -0.00005 -0.00005 -0.00001 -0.00006 2.09175 A2 2.09695 0.00009 0.00110 0.00055 0.00164 2.09859 A3 2.09442 -0.00004 -0.00105 -0.00054 -0.00158 2.09284 A4 2.11510 -0.00017 -0.00011 -0.00041 -0.00052 2.11458 A5 2.08520 0.00016 0.00177 0.00088 0.00265 2.08785 A6 2.08289 0.00001 -0.00166 -0.00047 -0.00213 2.08076 A7 2.07131 0.00036 0.00019 0.00076 0.00095 2.07226 A8 2.03238 0.00050 0.00157 0.00109 0.00266 2.03504 A9 2.17949 -0.00085 -0.00176 -0.00185 -0.00361 2.17588 A10 2.09053 -0.00004 -0.00020 -0.00032 -0.00052 2.09001 A11 2.15919 0.00015 -0.00056 0.00131 0.00075 2.15994 A12 2.03347 -0.00011 0.00076 -0.00099 -0.00023 2.03324 A13 2.11127 -0.00010 -0.00005 -0.00023 -0.00028 2.11099 A14 2.08506 0.00008 -0.00108 0.00020 -0.00088 2.08419 A15 2.08685 0.00003 0.00113 0.00003 0.00116 2.08801 A16 2.08634 0.00001 0.00022 0.00021 0.00043 2.08678 A17 2.09681 -0.00005 -0.00109 -0.00053 -0.00162 2.09519 A18 2.10003 0.00005 0.00087 0.00032 0.00118 2.10121 A19 1.92637 -0.00002 0.00076 -0.00118 -0.00042 1.92595 A20 2.08359 -0.00084 0.00084 -0.00189 -0.00105 2.08254 A21 1.92637 -0.00001 0.00077 -0.00118 -0.00041 1.92596 A22 1.84563 0.00047 -0.00239 0.00141 -0.00098 1.84465 A23 1.81586 0.00006 0.00255 0.00214 0.00467 1.82053 A24 1.84561 0.00047 -0.00239 0.00141 -0.00098 1.84463 A25 1.93857 0.00009 -0.00158 0.00077 -0.00082 1.93775 A26 2.01790 0.00004 0.00335 -0.00022 0.00313 2.02103 A27 1.93858 0.00009 -0.00157 0.00077 -0.00082 1.93776 A28 1.82904 -0.00006 0.00067 -0.00011 0.00056 1.82960 A29 1.90314 -0.00013 -0.00149 -0.00129 -0.00280 1.90034 A30 1.82906 -0.00006 0.00067 -0.00010 0.00057 1.82963 A31 2.37388 0.00065 -0.00314 -0.00074 -0.00389 2.36999 A32 1.75232 0.00086 0.00128 0.00339 0.00467 1.75699 A33 1.71498 0.00033 -0.00482 0.00145 -0.00338 1.71161 A34 2.81588 -0.00118 0.00354 -0.00483 -0.00130 2.81458 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D17 0.99878 0.00003 0.00198 0.00063 0.00261 1.00140 D18 3.14158 0.00000 0.00000 0.00001 0.00002 -3.14159 D19 -0.99884 -0.00003 -0.00197 -0.00060 -0.00258 -1.00141 D20 -2.14280 0.00003 0.00198 0.00063 0.00261 -2.14019 D21 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 D22 2.14277 -0.00003 -0.00197 -0.00060 -0.00258 2.14019 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.08088 -0.00002 -0.00206 -0.00030 -0.00235 -2.08323 D28 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 D29 2.08095 0.00002 0.00205 0.00029 0.00233 2.08328 D30 1.06071 -0.00002 -0.00206 -0.00030 -0.00235 1.05836 D31 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D32 -1.06064 0.00002 0.00205 0.00029 0.00233 -1.05831 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D38 -3.14131 0.00000 0.00001 0.00004 0.00005 -3.14127 D39 2.18200 -0.00022 -0.00046 -0.00177 -0.00223 2.17977 D40 -0.95932 -0.00022 -0.00044 -0.00172 -0.00217 -0.96148 D41 -2.18198 0.00022 0.00044 0.00174 0.00219 -2.17979 D42 0.95989 0.00023 0.00046 0.00179 0.00225 0.96214 D43 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 D44 2.14010 0.00010 0.00056 0.00078 0.00134 2.14144 D45 -2.14017 -0.00010 -0.00055 -0.00075 -0.00131 -2.14148 D46 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D47 3.14075 -0.00001 -0.00005 -0.00013 -0.00019 3.14056 Item Value Threshold Converged? Maximum Force 0.007615 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.008469 0.001800 NO RMS Displacement 0.002524 0.001200 NO Predicted change in Energy=-6.738869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014915 0.000028 -0.020646 2 6 0 0.014558 -0.000149 1.369352 3 6 0 1.240124 -0.000016 2.075268 4 6 0 2.437076 0.000295 1.346750 5 6 0 2.398273 0.000473 -0.061960 6 6 0 1.186211 0.000342 -0.744167 7 1 0 0.571164 -0.877042 3.907438 8 1 0 -0.967143 -0.000077 -0.549033 9 1 0 -0.920970 -0.000397 1.927918 10 6 0 1.153714 -0.000235 3.554896 11 6 0 3.797477 0.000456 1.978752 12 1 0 3.332558 0.000716 -0.623175 13 1 0 1.166886 0.000481 -1.832140 14 1 0 4.372919 0.904246 1.685746 15 8 0 3.819327 0.000271 3.404104 16 16 0 2.726107 -0.000075 4.562926 17 8 0 2.128391 -0.000831 5.868735 18 1 0 4.373268 -0.903018 1.685468 19 1 0 0.570852 0.876261 3.907691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390310 0.000000 3 C 2.442945 1.414330 0.000000 4 C 2.807496 2.422623 1.401226 0.000000 5 C 2.413542 2.780422 2.430855 1.409244 0.000000 6 C 1.402208 2.416554 2.819951 2.436513 1.390863 7 H 4.067257 2.742377 2.138581 3.287624 4.456958 8 H 1.089005 2.154980 3.429138 3.896499 3.400481 9 H 2.148915 1.089591 2.166111 3.407965 3.870011 10 C 3.761674 2.464605 1.482149 2.554002 3.824993 11 C 4.304872 3.831689 2.559174 1.500039 2.474323 12 H 3.401267 3.870308 3.414657 2.163907 1.089886 13 H 2.162907 3.402559 3.908095 3.423262 2.156352 14 H 4.794004 4.462437 3.283873 2.163223 2.787562 15 O 5.141043 4.314681 2.901395 2.478572 3.746063 16 S 5.340630 4.189440 2.897686 3.229137 4.636490 17 O 6.267261 4.971191 3.896076 4.532508 5.936832 18 H 4.794003 4.462449 3.283893 2.163226 2.787545 19 H 4.067277 2.742394 2.138588 3.287632 4.456972 6 7 8 9 10 6 C 0.000000 7 H 4.773417 0.000000 8 H 2.162178 4.795372 0.000000 9 H 3.402977 2.629348 2.477381 0.000000 10 C 4.299186 1.110153 4.619553 2.636545 0.000000 11 C 3.772664 3.859913 5.393635 4.718721 3.077940 12 H 2.149754 5.377938 4.300341 4.959897 4.712074 13 H 1.088145 5.836753 2.490069 4.300835 5.387052 14 H 4.108117 4.749973 5.859036 5.376084 3.830808 15 O 4.913394 3.401997 6.207865 4.964830 2.669874 16 S 5.525985 2.417129 6.306522 4.499382 1.867764 17 O 6.679683 2.653184 7.125312 4.982834 2.510746 18 H 4.108104 4.403842 5.859035 5.376101 3.830836 19 H 4.773435 1.753302 4.795392 2.629366 1.110152 11 12 13 14 15 11 C 0.000000 12 H 2.643137 0.000000 13 H 4.630648 2.480269 0.000000 14 H 1.110775 2.688835 4.844683 0.000000 15 O 1.425519 4.056590 5.869727 2.019007 0.000000 16 S 2.797462 5.221440 6.582404 3.436270 1.593110 17 O 4.232944 6.602645 7.760668 4.832646 2.988925 18 H 1.110773 2.688800 4.844663 1.807264 2.019032 19 H 3.859915 5.377950 5.836772 4.403809 3.401991 16 17 18 19 16 S 0.000000 17 O 1.436106 0.000000 18 H 3.436308 4.832508 0.000000 19 H 2.417110 2.653471 4.749997 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.973626 -1.137038 -0.000014 2 6 0 -1.646807 -1.552386 0.000041 3 6 0 -0.586906 -0.615937 0.000048 4 6 0 -0.895666 0.750848 -0.000007 5 6 0 -2.243195 1.163322 -0.000063 6 6 0 -3.276318 0.232109 -0.000066 7 1 0 0.936346 -1.834478 -0.876529 8 1 0 -3.778097 -1.871039 -0.000018 9 1 0 -1.415755 -2.617198 0.000078 10 6 0 0.787907 -1.169701 0.000099 11 6 0 0.137180 1.838665 -0.000012 12 1 0 -2.477155 2.227800 -0.000104 13 1 0 -4.313646 0.560758 -0.000110 14 1 0 0.042898 2.477725 0.903611 15 8 0 1.495076 1.404816 0.000042 16 16 0 2.244753 -0.000881 0.000115 17 8 0 3.291762 -0.983821 -0.000297 18 1 0 0.042924 2.477700 -0.903653 19 1 0 0.936315 -1.834423 0.876773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3530853 0.6604649 0.5190989 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5733664670 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000692 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.447301704564E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9987 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 0.000165827 0.000000090 -0.000456343 2 6 0.000086001 0.000000157 0.000583385 3 6 0.000595204 -0.000000298 -0.000169290 4 6 0.000025441 -0.000000353 0.001416664 5 6 0.000399960 0.000000090 0.000162611 6 6 -0.000416384 0.000000029 -0.000040898 7 1 0.000141925 0.000461277 -0.000369551 8 1 0.000072437 -0.000000021 0.000128434 9 1 0.000003887 0.000000120 -0.000193618 10 6 -0.002213246 -0.000000727 -0.000846484 11 6 0.000308958 -0.000004195 -0.001908378 12 1 -0.000140438 -0.000000037 -0.000096357 13 1 0.000075392 -0.000000005 0.000103595 14 1 -0.000158046 -0.000326862 0.000288510 15 8 -0.004459503 -0.000001757 0.004185071 16 16 0.004473527 0.000016340 -0.002048253 17 8 0.001055141 -0.000009550 -0.000657130 18 1 -0.000158740 0.000326678 0.000288371 19 1 0.000142655 -0.000460976 -0.000370338 ------------------------------------------------------------------- Cartesian Forces: Max 0.004473527 RMS 0.001163158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005318038 RMS 0.000643653 Search for a local minimum. Step number 9 out of a maximum of 111 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 5 6 7 8 9 DE= -9.68D-05 DEPred=-6.74D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 1.6660D+00 6.4010D-02 Trust test= 1.44D+00 RLast= 2.13D-02 DXMaxT set to 9.91D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02123 0.02154 0.02199 0.02285 0.02365 Eigenvalues --- 0.04253 0.05287 0.05471 0.06452 0.06793 Eigenvalues --- 0.07965 0.09540 0.12573 0.12602 0.13225 Eigenvalues --- 0.14289 0.15546 0.16000 0.16005 0.16063 Eigenvalues --- 0.21058 0.22013 0.22599 0.23879 0.24248 Eigenvalues --- 0.24761 0.31677 0.33653 0.33685 0.33688 Eigenvalues --- 0.33875 0.37122 0.37230 0.37230 0.39359 Eigenvalues --- 0.39781 0.40280 0.40457 0.41820 0.45315 Eigenvalues --- 0.46752 0.47938 0.48461 0.58517 0.61496 Eigenvalues --- 0.72965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-6.46938426D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77433 -0.77433 Iteration 1 RMS(Cart)= 0.00268113 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62731 0.00018 0.00020 -0.00041 -0.00021 2.62710 R2 2.64979 -0.00030 0.00148 -0.00171 -0.00023 2.64956 R3 2.05792 -0.00013 0.00027 -0.00044 -0.00017 2.05775 R4 2.67270 -0.00016 -0.00007 -0.00072 -0.00079 2.67190 R5 2.05903 -0.00010 0.00045 -0.00040 0.00005 2.05908 R6 2.64793 -0.00067 0.00144 -0.00150 -0.00006 2.64788 R7 2.80085 -0.00054 0.00106 -0.00027 0.00080 2.80166 R8 2.66309 0.00002 0.00042 -0.00054 -0.00012 2.66296 R9 2.83466 -0.00100 0.00137 -0.00161 -0.00024 2.83442 R10 2.62835 0.00011 0.00030 -0.00051 -0.00021 2.62814 R11 2.05959 -0.00007 0.00042 -0.00038 0.00004 2.05963 R12 2.05630 -0.00010 0.00033 -0.00041 -0.00008 2.05622 R13 2.09789 -0.00056 0.00263 -0.00122 0.00141 2.09930 R14 3.52956 0.00203 0.00405 0.00190 0.00595 3.53551 R15 2.09788 -0.00056 0.00263 -0.00122 0.00141 2.09929 R16 2.09906 -0.00042 0.00159 -0.00076 0.00084 2.09990 R17 2.69384 0.00043 0.00202 0.00141 0.00342 2.69727 R18 2.09906 -0.00042 0.00159 -0.00076 0.00083 2.09989 R19 3.01054 -0.00532 -0.00990 -0.00671 -0.01662 2.99392 R20 2.71385 -0.00104 -0.00042 -0.00095 -0.00138 2.71247 A1 2.09175 -0.00003 -0.00005 -0.00008 -0.00013 2.09163 A2 2.09859 -0.00006 0.00127 -0.00021 0.00106 2.09965 A3 2.09284 0.00010 -0.00123 0.00030 -0.00093 2.09191 A4 2.11458 -0.00006 -0.00040 0.00022 -0.00018 2.11440 A5 2.08785 -0.00014 0.00205 -0.00090 0.00115 2.08900 A6 2.08076 0.00020 -0.00165 0.00068 -0.00097 2.07979 A7 2.07226 0.00014 0.00073 -0.00011 0.00062 2.07288 A8 2.03504 -0.00001 0.00206 -0.00060 0.00145 2.03650 A9 2.17588 -0.00014 -0.00280 0.00071 -0.00208 2.17380 A10 2.09001 0.00003 -0.00040 -0.00013 -0.00053 2.08948 A11 2.15994 0.00022 0.00058 0.00121 0.00179 2.16173 A12 2.03324 -0.00025 -0.00018 -0.00108 -0.00126 2.03198 A13 2.11099 -0.00003 -0.00022 0.00024 0.00002 2.11100 A14 2.08419 0.00018 -0.00068 0.00057 -0.00011 2.08407 A15 2.08801 -0.00014 0.00090 -0.00081 0.00009 2.08811 A16 2.08678 -0.00005 0.00034 -0.00014 0.00020 2.08698 A17 2.09519 0.00010 -0.00125 0.00029 -0.00097 2.09423 A18 2.10121 -0.00005 0.00092 -0.00015 0.00077 2.10198 A19 1.92595 0.00003 -0.00033 -0.00026 -0.00059 1.92535 A20 2.08254 -0.00074 -0.00081 -0.00194 -0.00275 2.07980 A21 1.92596 0.00003 -0.00032 -0.00026 -0.00058 1.92537 A22 1.84465 0.00043 -0.00076 0.00131 0.00054 1.84519 A23 1.82053 -0.00008 0.00362 0.00018 0.00380 1.82434 A24 1.84463 0.00043 -0.00076 0.00130 0.00053 1.84516 A25 1.93775 0.00026 -0.00063 0.00158 0.00095 1.93870 A26 2.02103 -0.00053 0.00242 -0.00306 -0.00065 2.02038 A27 1.93776 0.00026 -0.00063 0.00158 0.00095 1.93871 A28 1.82960 0.00002 0.00043 -0.00024 0.00019 1.82979 A29 1.90034 -0.00004 -0.00217 0.00032 -0.00185 1.89849 A30 1.82963 0.00002 0.00044 -0.00023 0.00021 1.82984 A31 2.36999 0.00130 -0.00301 0.00351 0.00049 2.37048 A32 1.75699 -0.00012 0.00362 -0.00043 0.00319 1.76019 A33 1.71161 0.00099 -0.00261 0.00362 0.00101 1.71261 A34 2.81458 -0.00087 -0.00101 -0.00319 -0.00420 2.81038 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 D16 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D17 1.00140 -0.00004 0.00202 -0.00002 0.00200 1.00339 D18 -3.14159 0.00000 0.00001 0.00002 0.00003 -3.14156 D19 -1.00141 0.00004 -0.00200 0.00006 -0.00194 -1.00335 D20 -2.14019 -0.00004 0.00202 -0.00002 0.00200 -2.13818 D21 0.00001 0.00000 0.00001 0.00002 0.00004 0.00005 D22 2.14019 0.00004 -0.00199 0.00006 -0.00193 2.13826 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.08323 0.00015 -0.00182 0.00127 -0.00055 -2.08378 D28 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 D29 2.08328 -0.00015 0.00180 -0.00129 0.00051 2.08379 D30 1.05836 0.00015 -0.00182 0.00127 -0.00054 1.05782 D31 -3.14159 0.00000 -0.00001 -0.00002 -0.00003 3.14157 D32 -1.05831 -0.00015 0.00181 -0.00129 0.00051 -1.05780 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 D38 -3.14127 0.00000 0.00004 0.00004 0.00008 -3.14119 D39 2.17977 -0.00013 -0.00173 -0.00065 -0.00237 2.17740 D40 -0.96148 -0.00012 -0.00168 -0.00058 -0.00226 -0.96374 D41 -2.17979 0.00013 0.00170 0.00061 0.00230 -2.17749 D42 0.96214 0.00013 0.00174 0.00067 0.00242 0.96456 D43 0.00000 0.00000 0.00001 0.00002 0.00003 0.00003 D44 2.14144 0.00002 0.00104 -0.00006 0.00097 2.14241 D45 -2.14148 -0.00002 -0.00102 0.00009 -0.00092 -2.14240 D46 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D47 3.14056 -0.00001 -0.00014 -0.00018 -0.00033 3.14023 Item Value Threshold Converged? Maximum Force 0.005318 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.018384 0.001800 NO RMS Displacement 0.002680 0.001200 NO Predicted change in Energy=-5.504382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015109 0.000032 -0.021928 2 6 0 0.012797 -0.000138 1.367991 3 6 0 1.237330 -0.000008 2.074858 4 6 0 2.435399 0.000297 1.348236 5 6 0 2.398062 0.000467 -0.060448 6 6 0 1.186819 0.000336 -0.743879 7 1 0 0.570547 -0.878938 3.907506 8 1 0 -0.966102 -0.000072 -0.552349 9 1 0 -0.922741 -0.000379 1.926595 10 6 0 1.151647 -0.000228 3.554953 11 6 0 3.795821 0.000456 1.979889 12 1 0 3.333010 0.000702 -0.620599 13 1 0 1.167807 0.000470 -1.831815 14 1 0 4.372452 0.903995 1.686770 15 8 0 3.817083 0.000312 3.407062 16 16 0 2.729966 -0.000017 4.559553 17 8 0 2.138119 -0.000902 5.867232 18 1 0 4.372782 -0.902791 1.686530 19 1 0 0.570186 0.878135 3.907767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390200 0.000000 3 C 2.442359 1.413910 0.000000 4 C 2.807551 2.422682 1.401195 0.000000 5 C 2.413479 2.780275 2.430397 1.409179 0.000000 6 C 1.402086 2.416263 2.819190 2.436370 1.390751 7 H 4.068911 2.744542 2.139093 3.286425 4.456212 8 H 1.088914 2.155447 3.428896 3.896464 3.399937 9 H 2.149543 1.089619 2.165153 3.407580 3.869893 10 C 3.762366 2.465721 1.482573 2.552962 3.824222 11 C 4.304703 3.832191 2.560254 1.499912 2.473197 12 H 3.401222 3.870181 3.414288 2.163797 1.089907 13 H 2.162171 3.401883 3.907292 3.423378 2.156680 14 H 4.794527 4.463817 3.285852 2.164128 2.786996 15 O 5.142341 4.316294 2.903428 2.479478 3.746630 16 S 5.340918 4.191547 2.898563 3.224798 4.631907 17 O 6.270454 4.975958 3.897886 4.528763 5.933376 18 H 4.794529 4.463823 3.285860 2.164131 2.786992 19 H 4.068924 2.744541 2.139105 3.286459 4.456249 6 7 8 9 10 6 C 0.000000 7 H 4.773709 0.000000 8 H 2.161424 4.798334 0.000000 9 H 3.403186 2.631688 2.479324 0.000000 10 C 4.298976 1.110902 4.621124 2.637164 0.000000 11 C 3.771711 3.858943 5.393343 4.718863 3.077740 12 H 2.149728 5.376682 4.299654 4.959800 4.711006 13 H 1.088102 5.836942 2.488092 4.300702 5.386792 14 H 4.107664 4.750263 5.859279 5.377218 3.831620 15 O 4.914122 3.400517 6.209331 4.965653 2.669536 16 S 5.523377 2.420900 6.308127 4.502747 1.870912 17 O 6.679203 2.658713 7.130723 4.989737 2.513914 18 H 4.107662 4.403441 5.859280 5.377224 3.831623 19 H 4.773738 1.757073 4.798340 2.631665 1.110899 11 12 13 14 15 11 C 0.000000 12 H 2.641350 0.000000 13 H 4.629853 2.480957 0.000000 14 H 1.111217 2.687067 4.844228 0.000000 15 O 1.427331 4.056646 5.870646 2.021010 0.000000 16 S 2.791185 5.215135 6.579508 3.430434 1.584316 17 O 4.226040 6.596947 7.759950 4.825696 2.978482 18 H 1.111214 2.687056 4.844223 1.806785 2.021045 19 H 3.858984 5.376726 5.836973 4.403490 3.400532 16 17 18 19 16 S 0.000000 17 O 1.435377 0.000000 18 H 3.430467 4.825493 0.000000 19 H 2.420873 2.659064 4.750297 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.976723 -1.132470 -0.000009 2 6 0 -1.651198 -1.551563 0.000055 3 6 0 -0.589116 -0.618223 0.000053 4 6 0 -0.893367 0.749541 -0.000016 5 6 0 -2.239688 1.165717 -0.000080 6 6 0 -3.275312 0.237453 -0.000077 7 1 0 0.933184 -1.837483 -0.878425 8 1 0 -3.783989 -1.863261 -0.000006 9 1 0 -1.421948 -2.616792 0.000103 10 6 0 0.785416 -1.173817 0.000104 11 6 0 0.141028 1.835710 -0.000031 12 1 0 -2.470594 2.230883 -0.000135 13 1 0 -4.311937 0.568173 -0.000126 14 1 0 0.048123 2.476098 0.903338 15 8 0 1.499711 1.398381 0.000066 16 16 0 2.242924 -0.000794 0.000160 17 8 0 3.291891 -0.980577 -0.000378 18 1 0 0.048175 2.476033 -0.903447 19 1 0 0.933147 -1.837467 0.878648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3580265 0.6604150 0.5193143 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6162003469 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000567 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.448061604099E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9987 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 0.000079065 0.000000228 -0.000507181 2 6 -0.000139383 0.000000012 0.000692305 3 6 0.001030134 0.000000043 0.000643159 4 6 0.000267447 -0.000000577 0.001259152 5 6 0.000507500 0.000000077 0.000042600 6 6 -0.000439561 0.000000185 -0.000182802 7 1 0.000454462 0.001058773 -0.000380849 8 1 -0.000030725 -0.000000080 0.000199168 9 1 -0.000054970 0.000000131 -0.000281956 10 6 -0.002161969 -0.000001740 -0.000811497 11 6 0.000836401 -0.000005528 -0.001789638 12 1 -0.000156470 0.000000060 -0.000125024 13 1 0.000172792 -0.000000058 0.000064331 14 1 -0.000398128 -0.000506066 0.000466424 15 8 -0.002971648 -0.000001152 0.001203325 16 16 0.002337391 0.000021045 -0.000293230 17 8 0.000611366 -0.000013010 -0.000282472 18 1 -0.000399012 0.000505562 0.000466220 19 1 0.000455308 -0.001057904 -0.000382036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002971648 RMS 0.000775772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002432890 RMS 0.000438087 Search for a local minimum. Step number 10 out of a maximum of 111 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 5 6 7 8 9 10 DE= -7.60D-05 DEPred=-5.50D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 1.6660D+00 6.3524D-02 Trust test= 1.38D+00 RLast= 2.12D-02 DXMaxT set to 9.91D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01805 0.01816 0.01825 0.02011 0.02020 Eigenvalues --- 0.02123 0.02154 0.02199 0.02285 0.02366 Eigenvalues --- 0.04253 0.05290 0.05473 0.06464 0.06757 Eigenvalues --- 0.07937 0.09574 0.12482 0.12557 0.13222 Eigenvalues --- 0.14260 0.15757 0.16000 0.16013 0.16084 Eigenvalues --- 0.18724 0.22004 0.22626 0.24086 0.24596 Eigenvalues --- 0.25035 0.26858 0.33652 0.33685 0.33689 Eigenvalues --- 0.33778 0.37134 0.37230 0.37230 0.39405 Eigenvalues --- 0.39754 0.39897 0.40426 0.41727 0.45457 Eigenvalues --- 0.46983 0.48194 0.48466 0.59592 0.63036 Eigenvalues --- 0.64769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-3.30880351D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.33246 -2.17850 0.84604 Iteration 1 RMS(Cart)= 0.00261379 RMS(Int)= 0.00000731 Iteration 2 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62710 0.00029 -0.00049 0.00105 0.00055 2.62765 R2 2.64956 -0.00009 -0.00192 0.00207 0.00015 2.64971 R3 2.05775 -0.00007 -0.00052 0.00034 -0.00019 2.05756 R4 2.67190 0.00014 -0.00098 0.00097 -0.00001 2.67189 R5 2.05908 -0.00010 -0.00042 0.00017 -0.00025 2.05883 R6 2.64788 -0.00034 -0.00165 0.00172 0.00008 2.64795 R7 2.80166 -0.00078 -0.00009 -0.00046 -0.00056 2.80109 R8 2.66296 0.00021 -0.00062 0.00111 0.00049 2.66346 R9 2.83442 -0.00116 -0.00182 -0.00019 -0.00201 2.83242 R10 2.62814 0.00022 -0.00061 0.00105 0.00044 2.62858 R11 2.05963 -0.00007 -0.00041 0.00021 -0.00020 2.05942 R12 2.05622 -0.00007 -0.00047 0.00031 -0.00016 2.05606 R13 2.09930 -0.00120 -0.00099 -0.00153 -0.00252 2.09678 R14 3.53551 0.00112 0.00351 0.00240 0.00590 3.54141 R15 2.09929 -0.00120 -0.00099 -0.00153 -0.00252 2.09677 R16 2.09990 -0.00074 -0.00063 -0.00091 -0.00154 2.09836 R17 2.69727 -0.00016 0.00235 0.00014 0.00250 2.69976 R18 2.09989 -0.00074 -0.00063 -0.00091 -0.00154 2.09835 R19 2.99392 -0.00243 -0.01132 -0.00241 -0.01372 2.98020 R20 2.71247 -0.00051 -0.00137 -0.00060 -0.00197 2.71050 A1 2.09163 0.00000 -0.00012 0.00012 0.00000 2.09162 A2 2.09965 -0.00019 0.00002 -0.00092 -0.00090 2.09875 A3 2.09191 0.00019 0.00010 0.00080 0.00090 2.09281 A4 2.11440 0.00001 0.00020 -0.00004 0.00016 2.11456 A5 2.08900 -0.00028 -0.00071 -0.00049 -0.00119 2.08781 A6 2.07979 0.00028 0.00051 0.00053 0.00104 2.08082 A7 2.07288 -0.00002 0.00003 -0.00011 -0.00008 2.07281 A8 2.03650 -0.00035 -0.00032 -0.00111 -0.00142 2.03508 A9 2.17380 0.00037 0.00029 0.00122 0.00150 2.17530 A10 2.08948 0.00010 -0.00027 0.00031 0.00004 2.08952 A11 2.16173 0.00006 0.00175 -0.00040 0.00135 2.16307 A12 2.03198 -0.00016 -0.00148 0.00009 -0.00139 2.03059 A13 2.11100 -0.00002 0.00026 -0.00020 0.00006 2.11107 A14 2.08407 0.00020 0.00059 0.00038 0.00097 2.08505 A15 2.08811 -0.00018 -0.00086 -0.00017 -0.00103 2.08707 A16 2.08698 -0.00007 -0.00010 -0.00008 -0.00018 2.08680 A17 2.09423 0.00021 0.00008 0.00083 0.00091 2.09514 A18 2.10198 -0.00014 0.00002 -0.00075 -0.00073 2.10125 A19 1.92535 0.00011 -0.00043 0.00099 0.00057 1.92592 A20 2.07980 -0.00053 -0.00277 -0.00120 -0.00398 2.07581 A21 1.92537 0.00011 -0.00043 0.00099 0.00057 1.92595 A22 1.84519 0.00026 0.00155 -0.00022 0.00133 1.84652 A23 1.82434 -0.00017 0.00111 -0.00034 0.00077 1.82511 A24 1.84516 0.00026 0.00154 -0.00023 0.00132 1.84648 A25 1.93870 0.00031 0.00195 0.00102 0.00297 1.94167 A26 2.02038 -0.00075 -0.00351 -0.00187 -0.00536 2.01501 A27 1.93871 0.00031 0.00195 0.00102 0.00297 1.94168 A28 1.82979 0.00004 -0.00022 -0.00075 -0.00097 1.82882 A29 1.89849 0.00005 -0.00010 0.00130 0.00119 1.89969 A30 1.82984 0.00004 -0.00020 -0.00074 -0.00094 1.82889 A31 2.37048 0.00149 0.00395 0.00331 0.00727 2.37775 A32 1.76019 -0.00064 0.00030 -0.00106 -0.00077 1.75942 A33 1.71261 0.00092 0.00420 -0.00046 0.00374 1.71635 A34 2.81038 -0.00028 -0.00450 0.00152 -0.00297 2.80741 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14156 D16 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D17 1.00339 -0.00004 0.00046 0.00039 0.00085 1.00425 D18 -3.14156 0.00000 0.00003 0.00003 0.00006 -3.14150 D19 -1.00335 0.00004 -0.00040 -0.00035 -0.00075 -1.00410 D20 -2.13818 -0.00004 0.00046 0.00040 0.00086 -2.13732 D21 0.00005 0.00000 0.00004 0.00003 0.00007 0.00012 D22 2.13826 0.00004 -0.00040 -0.00034 -0.00074 2.13752 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.08378 0.00024 0.00126 0.00151 0.00277 -2.08100 D28 -0.00003 0.00000 -0.00002 -0.00002 -0.00005 -0.00008 D29 2.08379 -0.00024 -0.00129 -0.00154 -0.00284 2.08095 D30 1.05782 0.00024 0.00126 0.00151 0.00278 1.06059 D31 3.14157 0.00000 -0.00002 -0.00002 -0.00005 3.14152 D32 -1.05780 -0.00024 -0.00129 -0.00154 -0.00284 -1.06064 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00004 0.00000 -0.00003 -0.00003 -0.00006 -0.00010 D38 -3.14119 0.00000 0.00007 0.00005 0.00012 -3.14107 D39 2.17740 -0.00001 -0.00127 0.00025 -0.00102 2.17638 D40 -0.96374 0.00000 -0.00118 0.00033 -0.00085 -0.96459 D41 -2.17749 0.00001 0.00122 -0.00030 0.00092 -2.17657 D42 0.96456 0.00001 0.00131 -0.00023 0.00109 0.96565 D43 0.00003 0.00000 0.00003 0.00002 0.00005 0.00008 D44 2.14241 -0.00004 0.00017 -0.00040 -0.00023 2.14218 D45 -2.14240 0.00004 -0.00012 0.00044 0.00032 -2.14208 D46 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14023 -0.00001 -0.00028 -0.00025 -0.00052 3.13971 Item Value Threshold Converged? Maximum Force 0.002433 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.019196 0.001800 NO RMS Displacement 0.002616 0.001200 NO Predicted change in Energy=-2.609110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014927 0.000040 -0.022292 2 6 0 0.012726 -0.000122 1.367926 3 6 0 1.237010 0.000004 2.075214 4 6 0 2.435307 0.000297 1.348892 5 6 0 2.398400 0.000458 -0.060064 6 6 0 1.187207 0.000332 -0.744058 7 1 0 0.568532 -0.878167 3.906600 8 1 0 -0.966210 -0.000061 -0.551990 9 1 0 -0.923469 -0.000354 1.925170 10 6 0 1.148729 -0.000222 3.554857 11 6 0 3.795449 0.000454 1.978627 12 1 0 3.332885 0.000682 -0.620780 13 1 0 1.169389 0.000458 -1.831931 14 1 0 4.372837 0.903695 1.689187 15 8 0 3.810612 0.000381 3.407199 16 16 0 2.731904 0.000080 4.557629 17 8 0 2.148277 -0.001007 5.867856 18 1 0 4.373133 -0.902538 1.689013 19 1 0 0.568088 0.877318 3.906866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390493 0.000000 3 C 2.442719 1.413905 0.000000 4 C 2.807810 2.422656 1.401235 0.000000 5 C 2.413623 2.780395 2.430687 1.409440 0.000000 6 C 1.402167 2.416584 2.819711 2.436841 1.390984 7 H 4.067906 2.743127 2.138229 3.286095 4.455875 8 H 1.088816 2.155086 3.428757 3.896624 3.400381 9 H 2.148966 1.089487 2.165683 3.407855 3.869880 10 C 3.761660 2.464380 1.482275 2.553735 3.824831 11 C 4.303794 3.831703 2.560262 1.498850 2.471439 12 H 3.400887 3.870195 3.414832 2.164545 1.089800 13 H 2.162729 3.402492 3.907730 3.423476 2.156381 14 H 4.795647 4.464377 3.286196 2.164705 2.788211 15 O 5.137719 4.310751 2.897864 2.475498 3.743829 16 S 5.340483 4.191436 2.897774 3.222415 4.629721 17 O 6.274814 4.980958 3.900582 4.528070 5.933194 18 H 4.795653 4.464370 3.286183 2.164708 2.788233 19 H 4.067899 2.743090 2.138244 3.286168 4.455946 6 7 8 9 10 6 C 0.000000 7 H 4.773168 0.000000 8 H 2.161965 4.796408 0.000000 9 H 3.402900 2.631100 2.477529 0.000000 10 C 4.299087 1.109567 4.619433 2.636263 0.000000 11 C 3.770403 3.860318 5.392349 4.719222 3.080525 12 H 2.149217 5.376913 4.299645 4.959679 4.712376 13 H 1.088019 5.836415 2.489785 4.300681 5.386827 14 H 4.109135 4.750231 5.860467 5.378090 3.833101 15 O 4.910722 3.395929 6.204289 4.960639 2.665975 16 S 5.522135 2.423910 6.307476 4.504620 1.874032 17 O 6.681396 2.666745 7.135436 4.998039 2.519734 18 H 4.109152 4.403780 5.860473 5.378076 3.833058 19 H 4.773207 1.755485 4.796380 2.631002 1.109563 11 12 13 14 15 11 C 0.000000 12 H 2.640243 0.000000 13 H 4.627801 2.479436 0.000000 14 H 1.110404 2.689402 4.845224 0.000000 15 O 1.428653 4.056210 5.867243 2.020802 0.000000 16 S 2.789692 5.213166 6.577836 3.425951 1.577054 17 O 4.223657 6.595885 7.761761 4.819587 2.969543 18 H 1.110400 2.689436 4.845248 1.806233 2.020855 19 H 3.860422 5.377004 5.836457 4.403965 3.395975 16 17 18 19 16 S 0.000000 17 O 1.434335 0.000000 18 H 3.425976 4.819281 0.000000 19 H 2.423869 2.667196 4.750277 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.977673 -1.130608 0.000004 2 6 0 -1.652244 -1.550974 0.000074 3 6 0 -0.589183 -0.618757 0.000056 4 6 0 -0.892109 0.749343 -0.000034 5 6 0 -2.238256 1.166964 -0.000107 6 6 0 -3.275052 0.239661 -0.000088 7 1 0 0.930512 -1.840300 -0.877656 8 1 0 -3.784864 -1.861336 0.000018 9 1 0 -1.425246 -2.616551 0.000140 10 6 0 0.783693 -1.177637 0.000103 11 6 0 0.141148 1.835130 -0.000064 12 1 0 -2.469092 2.232036 -0.000181 13 1 0 -4.311000 0.572224 -0.000144 14 1 0 0.052426 2.475126 0.903003 15 8 0 1.498887 1.390616 0.000104 16 16 0 2.241860 -0.000459 0.000234 17 8 0 3.295187 -0.974018 -0.000502 18 1 0 0.052523 2.474993 -0.903230 19 1 0 0.930459 -1.840350 0.877828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3633327 0.6603316 0.5195155 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6774331162 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000107 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.448600042350E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9987 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 0.000249195 0.000000189 -0.000314675 2 6 -0.000111017 0.000000350 0.000173313 3 6 0.000822021 -0.000000150 0.000496954 4 6 0.000004240 -0.000000558 0.000316373 5 6 0.000104286 0.000000253 0.000044670 6 6 -0.000381817 0.000000092 0.000055903 7 1 0.000304842 0.000657751 -0.000128803 8 1 -0.000012691 -0.000000037 0.000100600 9 1 -0.000045935 0.000000068 -0.000156840 10 6 -0.001090727 -0.000002110 -0.000420455 11 6 0.000702273 -0.000008497 -0.000716176 12 1 -0.000076819 0.000000076 -0.000044455 13 1 0.000084235 -0.000000066 0.000049337 14 1 -0.000298290 -0.000278408 0.000258845 15 8 -0.001024822 -0.000000479 -0.000220554 16 16 0.000733363 0.000028795 0.000273036 17 8 0.000031599 -0.000018422 0.000104219 18 1 -0.000299323 0.000277983 0.000258606 19 1 0.000305385 -0.000656831 -0.000129901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090727 RMS 0.000352693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000755185 RMS 0.000195190 Search for a local minimum. Step number 11 out of a maximum of 111 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 5 6 7 8 9 10 11 DE= -5.38D-05 DEPred=-2.61D-05 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 1.6660D+00 6.4088D-02 Trust test= 2.06D+00 RLast= 2.14D-02 DXMaxT set to 9.91D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02123 0.02154 0.02199 0.02285 0.02370 Eigenvalues --- 0.04245 0.05290 0.05486 0.06489 0.06777 Eigenvalues --- 0.07322 0.10448 0.12018 0.12534 0.13198 Eigenvalues --- 0.13925 0.14777 0.16000 0.16013 0.16029 Eigenvalues --- 0.16279 0.22000 0.22616 0.23944 0.24580 Eigenvalues --- 0.25062 0.27058 0.33652 0.33686 0.33692 Eigenvalues --- 0.33748 0.37114 0.37230 0.37230 0.39045 Eigenvalues --- 0.39575 0.39803 0.40597 0.41883 0.45042 Eigenvalues --- 0.46917 0.47964 0.48454 0.51538 0.60041 Eigenvalues --- 0.64148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-8.04579601D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64990 -0.86744 0.07048 0.14706 Iteration 1 RMS(Cart)= 0.00131800 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62765 0.00006 0.00037 -0.00010 0.00027 2.62792 R2 2.64971 -0.00032 -0.00013 -0.00081 -0.00094 2.64877 R3 2.05756 -0.00004 -0.00013 -0.00001 -0.00014 2.05742 R4 2.67189 0.00020 0.00018 0.00050 0.00068 2.67257 R5 2.05883 -0.00004 -0.00026 0.00008 -0.00017 2.05866 R6 2.64795 -0.00022 -0.00021 -0.00020 -0.00041 2.64754 R7 2.80109 -0.00033 -0.00074 0.00006 -0.00069 2.80041 R8 2.66346 0.00004 0.00027 -0.00013 0.00014 2.66359 R9 2.83242 -0.00046 -0.00151 0.00039 -0.00112 2.83130 R10 2.62858 0.00003 0.00028 -0.00011 0.00017 2.62875 R11 2.05942 -0.00004 -0.00022 0.00002 -0.00020 2.05922 R12 2.05606 -0.00005 -0.00015 -0.00006 -0.00021 2.05585 R13 2.09678 -0.00072 -0.00245 -0.00029 -0.00273 2.09405 R14 3.54141 0.00033 0.00177 0.00152 0.00329 3.54470 R15 2.09677 -0.00072 -0.00245 -0.00029 -0.00273 2.09404 R16 2.09836 -0.00045 -0.00148 -0.00017 -0.00166 2.09670 R17 2.69976 -0.00017 0.00049 0.00010 0.00060 2.70036 R18 2.09835 -0.00045 -0.00148 -0.00018 -0.00166 2.09669 R19 2.98020 -0.00036 -0.00342 -0.00069 -0.00411 2.97609 R20 2.71050 0.00008 -0.00090 0.00050 -0.00040 2.71010 A1 2.09162 0.00001 0.00004 -0.00001 0.00003 2.09165 A2 2.09875 -0.00010 -0.00105 0.00016 -0.00089 2.09786 A3 2.09281 0.00009 0.00102 -0.00015 0.00087 2.09367 A4 2.11456 0.00005 0.00022 0.00027 0.00049 2.11504 A5 2.08781 -0.00019 -0.00142 -0.00017 -0.00159 2.08622 A6 2.08082 0.00014 0.00120 -0.00010 0.00110 2.08192 A7 2.07281 -0.00014 -0.00033 -0.00050 -0.00082 2.07198 A8 2.03508 -0.00023 -0.00163 0.00005 -0.00158 2.03349 A9 2.17530 0.00037 0.00196 0.00045 0.00240 2.17771 A10 2.08952 0.00006 0.00022 0.00007 0.00029 2.08981 A11 2.16307 -0.00009 0.00038 -0.00064 -0.00026 2.16282 A12 2.03059 0.00003 -0.00060 0.00056 -0.00003 2.03056 A13 2.11107 0.00004 0.00008 0.00021 0.00028 2.11135 A14 2.08505 0.00006 0.00078 -0.00028 0.00050 2.08555 A15 2.08707 -0.00010 -0.00086 0.00008 -0.00079 2.08629 A16 2.08680 -0.00002 -0.00022 -0.00004 -0.00026 2.08653 A17 2.09514 0.00010 0.00104 -0.00013 0.00091 2.09604 A18 2.10125 -0.00007 -0.00081 0.00017 -0.00064 2.10061 A19 1.92592 0.00011 0.00056 0.00085 0.00142 1.92734 A20 2.07581 -0.00019 -0.00184 -0.00004 -0.00188 2.07393 A21 1.92595 0.00011 0.00056 0.00085 0.00142 1.92737 A22 1.84652 0.00004 0.00089 -0.00090 0.00000 1.84653 A23 1.82511 -0.00012 -0.00101 0.00003 -0.00098 1.82412 A24 1.84648 0.00004 0.00089 -0.00090 -0.00001 1.84647 A25 1.94167 0.00012 0.00184 -0.00038 0.00145 1.94312 A26 2.01501 -0.00037 -0.00381 0.00018 -0.00362 2.01140 A27 1.94168 0.00012 0.00184 -0.00038 0.00145 1.94313 A28 1.82882 0.00003 -0.00075 -0.00003 -0.00078 1.82804 A29 1.89969 0.00009 0.00159 0.00071 0.00229 1.90197 A30 1.82889 0.00003 -0.00074 -0.00001 -0.00076 1.82814 A31 2.37775 0.00076 0.00519 0.00072 0.00591 2.38366 A32 1.75942 -0.00048 -0.00188 -0.00068 -0.00256 1.75686 A33 1.71635 0.00033 0.00271 -0.00138 0.00133 1.71768 A34 2.80741 0.00014 -0.00083 0.00206 0.00123 2.80865 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14157 0.00000 0.00000 0.00000 0.00001 -3.14156 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14156 0.00000 -0.00001 -0.00001 -0.00001 3.14155 D16 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D17 1.00425 -0.00001 -0.00027 0.00055 0.00029 1.00453 D18 -3.14150 0.00000 0.00003 0.00004 0.00007 -3.14143 D19 -1.00410 0.00001 0.00031 -0.00049 -0.00018 -1.00428 D20 -2.13732 -0.00001 -0.00026 0.00055 0.00030 -2.13702 D21 0.00012 0.00000 0.00003 0.00004 0.00008 0.00020 D22 2.13752 0.00001 0.00032 -0.00048 -0.00017 2.13735 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.08100 0.00014 0.00227 0.00017 0.00244 -2.07856 D28 -0.00008 0.00000 -0.00002 -0.00003 -0.00006 -0.00013 D29 2.08095 -0.00014 -0.00230 -0.00021 -0.00252 2.07844 D30 1.06059 0.00014 0.00227 0.00017 0.00244 1.06303 D31 3.14152 0.00000 -0.00002 -0.00003 -0.00006 3.14146 D32 -1.06064 -0.00014 -0.00230 -0.00021 -0.00252 -1.06315 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00010 0.00000 -0.00003 -0.00004 -0.00006 -0.00016 D38 -3.14107 0.00000 0.00005 0.00006 0.00012 -3.14095 D39 2.17638 0.00005 0.00018 0.00032 0.00049 2.17687 D40 -0.96459 0.00006 0.00026 0.00042 0.00068 -0.96392 D41 -2.17657 -0.00005 -0.00023 -0.00038 -0.00061 -2.17718 D42 0.96565 -0.00005 -0.00015 -0.00028 -0.00043 0.96522 D43 0.00008 0.00000 0.00003 0.00003 0.00006 0.00014 D44 2.14218 -0.00006 -0.00056 -0.00036 -0.00091 2.14128 D45 -2.14208 0.00006 0.00060 0.00042 0.00101 -2.14108 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.13971 -0.00001 -0.00024 -0.00032 -0.00056 3.13915 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.007846 0.001800 NO RMS Displacement 0.001318 0.001200 NO Predicted change in Energy=-8.549569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014451 0.000050 -0.022344 2 6 0 0.013762 -0.000108 1.368005 3 6 0 1.238296 0.000013 2.075576 4 6 0 2.435870 0.000296 1.348485 5 6 0 2.398330 0.000451 -0.060528 6 6 0 1.186947 0.000330 -0.744368 7 1 0 0.567997 -0.876717 3.906526 8 1 0 -0.966352 -0.000048 -0.550775 9 1 0 -0.923015 -0.000334 1.924089 10 6 0 1.147571 -0.000219 3.554707 11 6 0 3.795776 0.000449 1.977318 12 1 0 3.332191 0.000668 -0.622075 13 1 0 1.169653 0.000451 -1.832140 14 1 0 4.372892 0.903690 1.690713 15 8 0 3.806460 0.000454 3.406248 16 16 0 2.732432 0.000186 4.558073 17 8 0 2.150910 -0.001104 5.869006 18 1 0 4.373147 -0.902593 1.690613 19 1 0 0.567460 0.875812 3.906794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390635 0.000000 3 C 2.443491 1.414264 0.000000 4 C 2.807712 2.422187 1.401016 0.000000 5 C 2.413084 2.779725 2.430766 1.409513 0.000000 6 C 1.401669 2.416295 2.820412 2.437179 1.391074 7 H 4.067430 2.742209 2.137834 3.286590 4.456126 8 H 1.088740 2.154609 3.429023 3.896449 3.400211 9 H 2.148044 1.089395 2.166614 3.407849 3.869114 10 C 3.761063 2.463167 1.481911 2.554825 3.825484 11 C 4.303078 3.830783 2.559367 1.498257 2.470966 12 H 3.399955 3.869417 3.414926 2.164833 1.089693 13 H 2.162744 3.402501 3.908320 3.423403 2.155982 14 H 4.795822 4.463519 3.284881 2.164554 2.789548 15 O 5.133674 4.305693 2.892430 2.472429 3.741840 16 S 5.340935 4.191384 2.897452 3.223259 4.630669 17 O 6.276686 4.982611 3.901662 4.529493 5.934694 18 H 4.795832 4.463495 3.284842 2.164556 2.789602 19 H 4.067396 2.742128 2.137850 3.286704 4.456230 6 7 8 9 10 6 C 0.000000 7 H 4.773167 0.000000 8 H 2.161985 4.794821 0.000000 9 H 3.401853 2.630822 2.475244 0.000000 10 C 4.299255 1.108121 4.617755 2.635573 0.000000 11 C 3.770088 3.861324 5.391579 4.719092 3.082393 12 H 2.148726 5.377620 4.299135 4.958804 4.713605 13 H 1.087910 5.836412 2.490866 4.299828 5.386893 14 H 4.110465 4.749410 5.860763 5.377579 3.833304 15 O 4.908101 3.392248 6.199820 4.956282 2.663030 16 S 5.523079 2.424511 6.307245 4.505571 1.875774 17 O 6.683258 2.669014 7.136590 5.001138 2.522433 18 H 4.110507 4.403420 5.860773 5.377538 3.833206 19 H 4.773210 1.752530 4.794751 2.630640 1.108117 11 12 13 14 15 11 C 0.000000 12 H 2.640409 0.000000 13 H 4.626932 2.478070 0.000000 14 H 1.109527 2.692118 4.846347 0.000000 15 O 1.428970 4.056146 5.864594 2.019837 0.000000 16 S 2.791236 5.214753 6.578533 3.424789 1.574876 17 O 4.225023 6.597694 7.763409 4.818089 2.967494 18 H 1.109523 2.692210 4.846406 1.806283 2.019909 19 H 3.861497 5.377757 5.836459 4.403759 3.392332 16 17 18 19 16 S 0.000000 17 O 1.434125 0.000000 18 H 3.424804 4.817675 0.000000 19 H 2.424456 2.669564 4.749467 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.977328 -1.130867 0.000019 2 6 0 -1.651507 -1.550466 0.000091 3 6 0 -0.588293 -0.617879 0.000056 4 6 0 -0.892467 0.749719 -0.000055 5 6 0 -2.238959 1.166476 -0.000131 6 6 0 -3.275475 0.238726 -0.000094 7 1 0 0.930657 -1.840695 -0.876212 8 1 0 -3.783364 -1.862756 0.000047 9 1 0 -1.425570 -2.616174 0.000172 10 6 0 0.783431 -1.178622 0.000096 11 6 0 0.139632 1.835789 -0.000103 12 1 0 -2.471005 2.231175 -0.000221 13 1 0 -4.311229 0.571535 -0.000155 14 1 0 0.053377 2.474606 0.902959 15 8 0 1.496365 1.387203 0.000143 16 16 0 2.242454 0.000268 0.000313 17 8 0 3.297330 -0.971303 -0.000623 18 1 0 0.053523 2.474395 -0.903324 19 1 0 0.930584 -1.840819 0.876317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3658251 0.6601683 0.5195293 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7092974328 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000155 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.448719373800E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9987 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 -0.000040866 -0.000000015 0.000019918 2 6 0.000001832 0.000000802 0.000047251 3 6 0.000066681 -0.000000703 0.000124097 4 6 -0.000062283 -0.000000460 -0.000171492 5 6 0.000026168 0.000000612 0.000036365 6 6 0.000015966 0.000000009 -0.000048485 7 1 0.000014709 0.000068471 0.000010024 8 1 -0.000028850 -0.000000002 0.000011664 9 1 -0.000003673 0.000000006 -0.000004311 10 6 -0.000076337 -0.000001811 -0.000067706 11 6 0.000257777 -0.000011599 -0.000011938 12 1 0.000011062 0.000000015 -0.000000912 13 1 0.000022552 -0.000000023 -0.000016025 14 1 -0.000071167 -0.000024101 0.000035843 15 8 -0.000066463 -0.000000119 -0.000090926 16 16 0.000049851 0.000036621 0.000001847 17 8 -0.000059454 -0.000023579 0.000079958 18 1 -0.000072443 0.000023830 0.000035631 19 1 0.000014941 -0.000067954 0.000009198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257777 RMS 0.000058042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097219 RMS 0.000031094 Search for a local minimum. Step number 12 out of a maximum of 111 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 5 6 7 8 9 10 11 12 DE= -1.19D-05 DEPred=-8.55D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 1.6660D+00 3.9615D-02 Trust test= 1.40D+00 RLast= 1.32D-02 DXMaxT set to 9.91D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02123 0.02154 0.02199 0.02285 0.02372 Eigenvalues --- 0.04238 0.05276 0.05494 0.06502 0.06874 Eigenvalues --- 0.06967 0.10118 0.12404 0.12522 0.13181 Eigenvalues --- 0.13682 0.14549 0.15899 0.16000 0.16040 Eigenvalues --- 0.16078 0.21836 0.22064 0.22703 0.24250 Eigenvalues --- 0.24738 0.25477 0.33652 0.33680 0.33687 Eigenvalues --- 0.33802 0.36377 0.37219 0.37230 0.37230 Eigenvalues --- 0.39571 0.39855 0.40381 0.41983 0.44506 Eigenvalues --- 0.45976 0.47155 0.48456 0.51825 0.60100 Eigenvalues --- 0.65313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.07006035D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12038 -0.09265 -0.14303 0.18078 -0.06548 Iteration 1 RMS(Cart)= 0.00025294 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62792 0.00002 0.00009 -0.00004 0.00005 2.62797 R2 2.64877 0.00009 0.00004 0.00012 0.00016 2.64894 R3 2.05742 0.00002 0.00002 0.00004 0.00006 2.05748 R4 2.67257 -0.00001 0.00017 -0.00019 -0.00002 2.67255 R5 2.05866 0.00000 0.00000 -0.00001 -0.00001 2.05865 R6 2.64754 0.00005 0.00008 -0.00001 0.00007 2.64761 R7 2.80041 -0.00004 -0.00010 -0.00005 -0.00015 2.80025 R8 2.66359 -0.00002 0.00008 -0.00018 -0.00010 2.66350 R9 2.83130 0.00007 -0.00005 0.00024 0.00019 2.83149 R10 2.62875 0.00003 0.00008 0.00000 0.00008 2.62883 R11 2.05922 0.00001 0.00000 0.00002 0.00002 2.05924 R12 2.05585 0.00002 0.00001 0.00003 0.00004 2.05589 R13 2.09405 -0.00006 -0.00034 0.00006 -0.00028 2.09377 R14 3.54470 -0.00002 0.00022 -0.00004 0.00017 3.54487 R15 2.09404 -0.00006 -0.00034 0.00006 -0.00028 2.09376 R16 2.09670 -0.00007 -0.00020 -0.00006 -0.00026 2.09644 R17 2.70036 -0.00001 -0.00008 0.00007 -0.00002 2.70035 R18 2.09669 -0.00007 -0.00020 -0.00006 -0.00026 2.09643 R19 2.97609 0.00005 0.00020 -0.00011 0.00010 2.97618 R20 2.71010 0.00010 0.00002 0.00019 0.00021 2.71032 A1 2.09165 0.00000 0.00001 0.00000 0.00001 2.09166 A2 2.09786 -0.00002 -0.00015 -0.00007 -0.00022 2.09765 A3 2.09367 0.00002 0.00013 0.00007 0.00020 2.09388 A4 2.11504 0.00001 0.00005 0.00001 0.00006 2.11511 A5 2.08622 -0.00001 -0.00018 0.00006 -0.00012 2.08609 A6 2.08192 0.00000 0.00013 -0.00007 0.00006 2.08199 A7 2.07198 -0.00002 -0.00011 -0.00002 -0.00013 2.07185 A8 2.03349 -0.00007 -0.00022 -0.00017 -0.00039 2.03310 A9 2.17771 0.00009 0.00033 0.00019 0.00053 2.17823 A10 2.08981 0.00004 0.00006 0.00010 0.00016 2.08997 A11 2.16282 -0.00008 -0.00015 -0.00018 -0.00034 2.16248 A12 2.03056 0.00004 0.00009 0.00009 0.00017 2.03073 A13 2.11135 -0.00001 0.00002 -0.00004 -0.00002 2.11132 A14 2.08555 0.00000 0.00004 -0.00005 -0.00001 2.08554 A15 2.08629 0.00001 -0.00006 0.00009 0.00003 2.08632 A16 2.08653 -0.00002 -0.00003 -0.00005 -0.00008 2.08645 A17 2.09604 0.00003 0.00014 0.00009 0.00023 2.09628 A18 2.10061 -0.00001 -0.00011 -0.00005 -0.00016 2.10046 A19 1.92734 0.00002 0.00023 0.00004 0.00026 1.92761 A20 2.07393 -0.00001 -0.00009 -0.00006 -0.00015 2.07379 A21 1.92737 0.00002 0.00023 0.00004 0.00027 1.92764 A22 1.84653 0.00000 -0.00009 0.00006 -0.00003 1.84650 A23 1.82412 -0.00003 -0.00023 -0.00015 -0.00038 1.82374 A24 1.84647 -0.00001 -0.00009 0.00005 -0.00004 1.84643 A25 1.94312 -0.00001 0.00009 -0.00016 -0.00006 1.94306 A26 2.01140 -0.00004 -0.00030 -0.00004 -0.00035 2.01105 A27 1.94313 -0.00001 0.00009 -0.00015 -0.00006 1.94307 A28 1.82804 0.00001 -0.00011 0.00002 -0.00009 1.82795 A29 1.90197 0.00004 0.00034 0.00035 0.00069 1.90266 A30 1.82814 0.00001 -0.00010 0.00003 -0.00007 1.82806 A31 2.38366 0.00009 0.00060 0.00009 0.00069 2.38435 A32 1.75686 -0.00004 -0.00039 0.00000 -0.00039 1.75647 A33 1.71768 -0.00001 -0.00007 0.00002 -0.00006 1.71762 A34 2.80865 0.00005 0.00047 -0.00002 0.00045 2.80909 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00003 0.00000 0.00000 0.00000 0.00001 0.00003 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14155 D16 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D17 1.00453 0.00000 0.00000 -0.00003 -0.00004 1.00450 D18 -3.14143 0.00000 0.00001 0.00004 0.00005 -3.14139 D19 -1.00428 0.00000 0.00001 0.00011 0.00012 -1.00416 D20 -2.13702 0.00000 0.00000 -0.00003 -0.00003 -2.13705 D21 0.00020 0.00000 0.00001 0.00005 0.00006 0.00025 D22 2.13735 0.00000 0.00001 0.00011 0.00013 2.13748 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.07856 0.00002 0.00028 0.00009 0.00037 -2.07820 D28 -0.00013 0.00000 -0.00001 -0.00004 -0.00004 -0.00018 D29 2.07844 -0.00002 -0.00029 -0.00014 -0.00043 2.07800 D30 1.06303 0.00002 0.00028 0.00009 0.00037 1.06340 D31 3.14146 0.00000 -0.00001 -0.00004 -0.00004 3.14142 D32 -1.06315 -0.00002 -0.00029 -0.00014 -0.00043 -1.06358 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00016 0.00000 -0.00001 -0.00004 -0.00005 -0.00021 D38 -3.14095 0.00000 0.00001 0.00007 0.00008 -3.14087 D39 2.17687 0.00002 0.00016 0.00002 0.00018 2.17705 D40 -0.96392 0.00002 0.00018 0.00013 0.00031 -0.96360 D41 -2.17718 -0.00002 -0.00017 -0.00010 -0.00027 -2.17745 D42 0.96522 -0.00001 -0.00015 0.00001 -0.00014 0.96508 D43 0.00014 0.00000 0.00001 0.00004 0.00005 0.00019 D44 2.14128 -0.00003 -0.00014 -0.00017 -0.00031 2.14097 D45 -2.14108 0.00003 0.00015 0.00024 0.00039 -2.14069 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.13915 -0.00002 -0.00006 -0.00034 -0.00040 3.13875 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000953 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-2.420998D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4017 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4143 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0894 -DE/DX = 0.0 ! ! R6 R(3,4) 1.401 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.4819 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4095 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4983 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3911 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0879 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1081 -DE/DX = -0.0001 ! ! R14 R(10,16) 1.8758 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1081 -DE/DX = -0.0001 ! ! R16 R(11,14) 1.1095 -DE/DX = -0.0001 ! ! R17 R(11,15) 1.429 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1095 -DE/DX = -0.0001 ! ! R19 R(15,16) 1.5749 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.4341 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 119.8428 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1986 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9587 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1831 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5315 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.2855 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.716 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.5106 -DE/DX = -0.0001 ! ! A9 A(4,3,10) 124.7734 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 119.7373 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.9203 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 116.3424 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9714 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.4931 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5355 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5495 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0944 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.3561 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.4286 -DE/DX = 0.0 ! ! A20 A(3,10,16) 118.8277 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.4301 -DE/DX = 0.0 ! ! A22 A(7,10,16) 105.7982 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.5146 -DE/DX = 0.0 ! ! A24 A(16,10,19) 105.7947 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.3326 -DE/DX = 0.0 ! ! A26 A(4,11,15) 115.2446 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.333 -DE/DX = 0.0 ! ! A28 A(14,11,15) 104.7388 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9751 -DE/DX = 0.0 ! ! A30 A(15,11,18) 104.7445 -DE/DX = 0.0 ! ! A31 A(11,15,16) 136.5734 -DE/DX = 0.0001 ! ! A32 A(10,16,15) 100.6606 -DE/DX = 0.0 ! ! A33 A(10,16,17) 98.4158 -DE/DX = 0.0 ! ! A34 A(15,16,17) 160.9235 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9996 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9998 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9999 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.9981 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9997 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0017 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9999 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9977 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0021 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 57.5554 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -179.9909 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -57.5409 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -122.4425 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 0.0112 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 122.4612 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9998 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.0001 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -119.0928 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -0.0076 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 119.0856 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 60.9073 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 179.9926 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -60.9143 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -180.0 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.9999 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -0.0094 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -179.9631 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 124.7254 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -55.2283 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -124.7432 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 55.3032 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 0.0081 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 122.6861 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) -122.6746 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 0.0001 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) 179.8599 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014451 0.000050 -0.022344 2 6 0 0.013762 -0.000108 1.368005 3 6 0 1.238296 0.000013 2.075576 4 6 0 2.435870 0.000296 1.348485 5 6 0 2.398330 0.000451 -0.060528 6 6 0 1.186947 0.000330 -0.744368 7 1 0 0.567997 -0.876717 3.906526 8 1 0 -0.966352 -0.000048 -0.550775 9 1 0 -0.923015 -0.000334 1.924089 10 6 0 1.147571 -0.000219 3.554707 11 6 0 3.795776 0.000449 1.977318 12 1 0 3.332191 0.000668 -0.622075 13 1 0 1.169653 0.000451 -1.832140 14 1 0 4.372892 0.903690 1.690713 15 8 0 3.806460 0.000454 3.406248 16 16 0 2.732432 0.000186 4.558073 17 8 0 2.150910 -0.001104 5.869006 18 1 0 4.373147 -0.902593 1.690613 19 1 0 0.567460 0.875812 3.906794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390635 0.000000 3 C 2.443491 1.414264 0.000000 4 C 2.807712 2.422187 1.401016 0.000000 5 C 2.413084 2.779725 2.430766 1.409513 0.000000 6 C 1.401669 2.416295 2.820412 2.437179 1.391074 7 H 4.067430 2.742209 2.137834 3.286590 4.456126 8 H 1.088740 2.154609 3.429023 3.896449 3.400211 9 H 2.148044 1.089395 2.166614 3.407849 3.869114 10 C 3.761063 2.463167 1.481911 2.554825 3.825484 11 C 4.303078 3.830783 2.559367 1.498257 2.470966 12 H 3.399955 3.869417 3.414926 2.164833 1.089693 13 H 2.162744 3.402501 3.908320 3.423403 2.155982 14 H 4.795822 4.463519 3.284881 2.164554 2.789548 15 O 5.133674 4.305693 2.892430 2.472429 3.741840 16 S 5.340935 4.191384 2.897452 3.223259 4.630669 17 O 6.276686 4.982611 3.901662 4.529493 5.934694 18 H 4.795832 4.463495 3.284842 2.164556 2.789602 19 H 4.067396 2.742128 2.137850 3.286704 4.456230 6 7 8 9 10 6 C 0.000000 7 H 4.773167 0.000000 8 H 2.161985 4.794821 0.000000 9 H 3.401853 2.630822 2.475244 0.000000 10 C 4.299255 1.108121 4.617755 2.635573 0.000000 11 C 3.770088 3.861324 5.391579 4.719092 3.082393 12 H 2.148726 5.377620 4.299135 4.958804 4.713605 13 H 1.087910 5.836412 2.490866 4.299828 5.386893 14 H 4.110465 4.749410 5.860763 5.377579 3.833304 15 O 4.908101 3.392248 6.199820 4.956282 2.663030 16 S 5.523079 2.424511 6.307245 4.505571 1.875774 17 O 6.683258 2.669014 7.136590 5.001138 2.522433 18 H 4.110507 4.403420 5.860773 5.377538 3.833206 19 H 4.773210 1.752530 4.794751 2.630640 1.108117 11 12 13 14 15 11 C 0.000000 12 H 2.640409 0.000000 13 H 4.626932 2.478070 0.000000 14 H 1.109527 2.692118 4.846347 0.000000 15 O 1.428970 4.056146 5.864594 2.019837 0.000000 16 S 2.791236 5.214753 6.578533 3.424789 1.574876 17 O 4.225023 6.597694 7.763409 4.818089 2.967494 18 H 1.109523 2.692210 4.846406 1.806283 2.019909 19 H 3.861497 5.377757 5.836459 4.403759 3.392332 16 17 18 19 16 S 0.000000 17 O 1.434125 0.000000 18 H 3.424804 4.817675 0.000000 19 H 2.424456 2.669564 4.749467 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.977328 -1.130867 0.000019 2 6 0 -1.651507 -1.550466 0.000091 3 6 0 -0.588293 -0.617879 0.000056 4 6 0 -0.892467 0.749719 -0.000055 5 6 0 -2.238959 1.166476 -0.000131 6 6 0 -3.275475 0.238726 -0.000094 7 1 0 0.930657 -1.840695 -0.876212 8 1 0 -3.783364 -1.862756 0.000047 9 1 0 -1.425570 -2.616174 0.000172 10 6 0 0.783431 -1.178622 0.000096 11 6 0 0.139632 1.835789 -0.000103 12 1 0 -2.471005 2.231175 -0.000221 13 1 0 -4.311229 0.571535 -0.000155 14 1 0 0.053377 2.474606 0.902959 15 8 0 1.496365 1.387203 0.000143 16 16 0 2.242454 0.000268 0.000313 17 8 0 3.297330 -0.971303 -0.000623 18 1 0 0.053523 2.474395 -0.903324 19 1 0 0.930584 -1.840819 0.876317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3658251 0.6601683 0.5195293 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.13051 -1.10988 -1.08293 -0.99777 -0.98590 Alpha occ. eigenvalues -- -0.92070 -0.86029 -0.81006 -0.78325 -0.69061 Alpha occ. eigenvalues -- -0.64811 -0.61562 -0.60237 -0.57949 -0.56349 Alpha occ. eigenvalues -- -0.54250 -0.53292 -0.52128 -0.50943 -0.50406 Alpha occ. eigenvalues -- -0.47136 -0.46188 -0.44860 -0.43580 -0.40379 Alpha occ. eigenvalues -- -0.39087 -0.35756 -0.34547 -0.30449 Alpha virt. eigenvalues -- -0.02540 0.00424 0.00805 0.03536 0.07396 Alpha virt. eigenvalues -- 0.09013 0.12967 0.13676 0.16426 0.16647 Alpha virt. eigenvalues -- 0.17369 0.17813 0.18019 0.18654 0.19134 Alpha virt. eigenvalues -- 0.19466 0.20231 0.20719 0.21010 0.21967 Alpha virt. eigenvalues -- 0.22316 0.22358 0.22935 0.29069 0.29698 Alpha virt. eigenvalues -- 0.30268 0.31159 0.32463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118039 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.210551 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.892672 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.099187 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.145045 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164436 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 0.808309 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855234 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846503 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.621119 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.044379 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854282 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 0.000000 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 0.851464 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859722 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.538207 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.792980 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.629804 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859741 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.808324 Mulliken charges: 1 1 C -0.118039 2 C -0.210551 3 C 0.107328 4 C -0.099187 5 C -0.145045 6 C -0.164436 7 H 0.191691 8 H 0.144766 9 H 0.153497 10 C -0.621119 11 C -0.044379 12 H 0.145718 13 H 0.148536 14 H 0.140278 15 O -0.538207 16 S 1.207020 17 O -0.629804 18 H 0.140259 19 H 0.191676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026727 2 C -0.057054 3 C 0.107328 4 C -0.099187 5 C 0.000673 6 C -0.015900 10 C -0.237753 11 C 0.236159 15 O -0.538207 16 S 1.207020 17 O -0.629804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2177 Y= 0.6211 Z= 0.0014 Tot= 3.2771 N-N= 3.377092974328D+02 E-N=-6.038935917080D+02 KE=-3.439279122126D+01 B after Tr= -0.058213 0.000001 -0.088926 Rot= 1.000000 -0.000009 0.000006 0.000004 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,3,B6,2,A5,1,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,6,D6,0 C,3,B9,2,A8,1,D7,0 C,4,B10,3,A9,2,D8,0 H,5,B11,4,A10,3,D9,0 H,6,B12,5,A11,4,D10,0 H,11,B13,4,A12,3,D11,0 O,11,B14,4,A13,3,D12,0 S,10,B15,3,A14,2,D13,0 O,16,B16,10,A15,3,D14,0 H,11,B17,4,A16,3,D15,0 H,10,B18,3,A17,2,D16,0 Variables: B1=1.39063532 B2=1.4142637 B3=1.40101585 B4=1.40951326 B5=1.3910736 B6=2.13783357 B7=1.08874031 B8=1.0893949 B9=1.48191057 B10=1.49825735 B11=1.08969305 B12=1.08790996 B13=1.10952699 B14=1.42896995 B15=1.87577364 B16=1.43412515 B17=1.10952273 B18=1.10811719 A1=121.18306499 A2=118.71595551 A3=119.73731644 A4=120.97138695 A5=99.03152994 A6=120.19855824 A7=119.5314697 A8=116.51063085 A9=123.92027934 A10=119.49310531 A11=120.35611188 A12=111.33256192 A13=115.24461971 A14=118.82770179 A15=98.41583229 A16=111.3329901 A17=110.43010305 D1=-0.00010082 D2=-0.00010557 D3=0.00019602 D4=-155.47463919 D5=180. D6=-179.99957764 D7=-179.99811821 D8=-179.9999385 D9=-179.99978599 D10=180. D11=-119.09284525 D12=-0.00755118 D13=-179.99094328 D14=-179.96310168 D15=119.08557371 D16=-57.54091297 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C8H8O2S1|ESC14|14-Nov-201 6|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.0144798461,-0.00001223,-0.0223205858|C,0.013733 2246,-0.0001703816,1.3680285065|C,1.2382674966,-0.0000486035,2.0756001 343|C,2.4358416515,0.0002345646,1.3485090353|C,2.3983017189,0.00038897 49,-0.0605042176|C,1.1869186967,0.0002684845,-0.744344045|H,0.56796838 47,-0.8767792812,3.9065492862|H,-0.9663811088,-0.0001094119,-0.5507516 993|H,-0.9230440613,-0.0003954444,1.9241125929|C,1.1475423345,-0.00028 05873,3.5547309016|C,3.7957476176,0.000386618,1.9773419478|H,3.3321622 566,0.000605625,-0.6220515449|H,1.1696240136,0.0003893262,-1.832116522 5|H,4.3728629014,0.9036284332,1.6907371397|O,3.8064311254,0.0003922094 ,3.406271957|S,2.7324032139,0.0001240322,4.5580965352|O,2.1508808588,- 0.0011662499,5.8690294236|H,4.37311827,-0.9026547522,1.6906363538|H,0. 5674315173,0.8757503696,3.9068174004||Version=EM64W-G09RevD.01|State=1 -A|HF=-0.0448719|RMSD=3.255e-009|RMSF=5.804e-005|Dipole=-0.1749521,0.0 007463,-1.2773663|PG=C01 [X(C8H8O2S1)]||@ NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 20:37:17 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0144511202,0.0000496804,-0.022344332 C,0,0.0137619504,-0.0001084713,1.3680047602 C,0,1.2382962224,0.0000133068,2.075576388 C,0,2.4358703773,0.0002964749,1.348485289 C,0,2.3983304448,0.0004508852,-0.0605279638 C,0,1.1869474226,0.0003303948,-0.7443677913 H,0,0.5679971106,-0.8767173708,3.9065255399 H,0,-0.9663523829,-0.0000475016,-0.5507754456 H,0,-0.9230153354,-0.0003335341,1.9240888467 C,0,1.1475710603,-0.0002186769,3.5547071553 C,0,3.7957763434,0.0004485283,1.9773182016 H,0,3.3321909824,0.0006675354,-0.6220752911 H,0,1.1696527395,0.0004512365,-1.8321402687 H,0,4.3728916273,0.9036903436,1.6907133935 O,0,3.8064598513,0.0004541197,3.4062482107 S,0,2.7324319398,0.0001859425,4.558072789 O,0,2.1509095846,-0.0011043396,5.8690056774 H,0,4.3731469959,-0.9025928418,1.6906126076 H,0,0.5674602431,0.8758122799,3.9067936541 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4017 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4143 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0894 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.401 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4819 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4095 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4983 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3911 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0879 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1081 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8758 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1081 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1095 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.429 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1095 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.5749 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4341 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8428 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1986 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9587 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1831 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5315 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.2855 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.716 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.5106 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 124.7734 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7373 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.9203 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.3424 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.9714 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.4931 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5355 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.5495 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0944 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.3561 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.4286 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 118.8277 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 110.4301 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 105.7982 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.5146 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 105.7947 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.3326 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 115.2446 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 111.333 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 104.7388 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9751 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 104.7445 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 136.5734 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 100.6606 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 98.4158 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 160.9235 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9996 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9998 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.9981 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9997 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.0017 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.9999 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.9977 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0021 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 57.5554 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -179.9909 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -57.5409 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -122.4425 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 0.0112 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 122.4612 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9998 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -180.0 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 0.0001 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -119.0928 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -0.0076 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 119.0856 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 60.9073 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 179.9926 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -60.9143 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -180.0 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.9999 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -0.0094 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) -179.9631 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 124.7254 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -55.2283 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -124.7432 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 55.3032 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 0.0081 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 122.6861 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) -122.6746 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) 0.0001 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) 179.8599 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014451 0.000050 -0.022344 2 6 0 0.013762 -0.000108 1.368005 3 6 0 1.238296 0.000013 2.075576 4 6 0 2.435870 0.000296 1.348485 5 6 0 2.398330 0.000451 -0.060528 6 6 0 1.186947 0.000330 -0.744368 7 1 0 0.567997 -0.876717 3.906526 8 1 0 -0.966352 -0.000048 -0.550775 9 1 0 -0.923015 -0.000334 1.924089 10 6 0 1.147571 -0.000219 3.554707 11 6 0 3.795776 0.000449 1.977318 12 1 0 3.332191 0.000668 -0.622075 13 1 0 1.169653 0.000451 -1.832140 14 1 0 4.372892 0.903690 1.690713 15 8 0 3.806460 0.000454 3.406248 16 16 0 2.732432 0.000186 4.558073 17 8 0 2.150910 -0.001104 5.869006 18 1 0 4.373147 -0.902593 1.690613 19 1 0 0.567460 0.875812 3.906794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390635 0.000000 3 C 2.443491 1.414264 0.000000 4 C 2.807712 2.422187 1.401016 0.000000 5 C 2.413084 2.779725 2.430766 1.409513 0.000000 6 C 1.401669 2.416295 2.820412 2.437179 1.391074 7 H 4.067430 2.742209 2.137834 3.286590 4.456126 8 H 1.088740 2.154609 3.429023 3.896449 3.400211 9 H 2.148044 1.089395 2.166614 3.407849 3.869114 10 C 3.761063 2.463167 1.481911 2.554825 3.825484 11 C 4.303078 3.830783 2.559367 1.498257 2.470966 12 H 3.399955 3.869417 3.414926 2.164833 1.089693 13 H 2.162744 3.402501 3.908320 3.423403 2.155982 14 H 4.795822 4.463519 3.284881 2.164554 2.789548 15 O 5.133674 4.305693 2.892430 2.472429 3.741840 16 S 5.340935 4.191384 2.897452 3.223259 4.630669 17 O 6.276686 4.982611 3.901662 4.529493 5.934694 18 H 4.795832 4.463495 3.284842 2.164556 2.789602 19 H 4.067396 2.742128 2.137850 3.286704 4.456230 6 7 8 9 10 6 C 0.000000 7 H 4.773167 0.000000 8 H 2.161985 4.794821 0.000000 9 H 3.401853 2.630822 2.475244 0.000000 10 C 4.299255 1.108121 4.617755 2.635573 0.000000 11 C 3.770088 3.861324 5.391579 4.719092 3.082393 12 H 2.148726 5.377620 4.299135 4.958804 4.713605 13 H 1.087910 5.836412 2.490866 4.299828 5.386893 14 H 4.110465 4.749410 5.860763 5.377579 3.833304 15 O 4.908101 3.392248 6.199820 4.956282 2.663030 16 S 5.523079 2.424511 6.307245 4.505571 1.875774 17 O 6.683258 2.669014 7.136590 5.001138 2.522433 18 H 4.110507 4.403420 5.860773 5.377538 3.833206 19 H 4.773210 1.752530 4.794751 2.630640 1.108117 11 12 13 14 15 11 C 0.000000 12 H 2.640409 0.000000 13 H 4.626932 2.478070 0.000000 14 H 1.109527 2.692118 4.846347 0.000000 15 O 1.428970 4.056146 5.864594 2.019837 0.000000 16 S 2.791236 5.214753 6.578533 3.424789 1.574876 17 O 4.225023 6.597694 7.763409 4.818089 2.967494 18 H 1.109523 2.692210 4.846406 1.806283 2.019909 19 H 3.861497 5.377757 5.836459 4.403759 3.392332 16 17 18 19 16 S 0.000000 17 O 1.434125 0.000000 18 H 3.424804 4.817675 0.000000 19 H 2.424456 2.669564 4.749467 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.977328 -1.130867 0.000019 2 6 0 -1.651507 -1.550466 0.000091 3 6 0 -0.588293 -0.617879 0.000056 4 6 0 -0.892467 0.749719 -0.000055 5 6 0 -2.238959 1.166476 -0.000131 6 6 0 -3.275475 0.238726 -0.000094 7 1 0 0.930657 -1.840695 -0.876212 8 1 0 -3.783364 -1.862756 0.000047 9 1 0 -1.425570 -2.616174 0.000172 10 6 0 0.783431 -1.178622 0.000096 11 6 0 0.139632 1.835789 -0.000103 12 1 0 -2.471005 2.231175 -0.000221 13 1 0 -4.311229 0.571535 -0.000155 14 1 0 0.053377 2.474606 0.902959 15 8 0 1.496365 1.387203 0.000143 16 16 0 2.242454 0.000268 0.000313 17 8 0 3.297330 -0.971303 -0.000623 18 1 0 0.053523 2.474395 -0.903324 19 1 0 0.930584 -1.840819 0.876317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3658251 0.6601683 0.5195293 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7092974328 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_PM6_min.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=1902523. 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) = -0.448719373807E-01 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.92D-01 Max=3.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.04D-02 Max=9.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.14D-02 Max=2.30D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.22D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.67D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.41D-04 Max=6.76D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.69D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 50 RMS=4.45D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=3.19D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=6.89D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.72D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=3.58D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.05D-09 Max=5.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 97.17 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.13051 -1.10988 -1.08293 -0.99777 -0.98590 Alpha occ. eigenvalues -- -0.92070 -0.86029 -0.81006 -0.78325 -0.69061 Alpha occ. eigenvalues -- -0.64811 -0.61562 -0.60237 -0.57949 -0.56349 Alpha occ. eigenvalues -- -0.54250 -0.53292 -0.52128 -0.50943 -0.50406 Alpha occ. eigenvalues -- -0.47136 -0.46188 -0.44860 -0.43580 -0.40379 Alpha occ. eigenvalues -- -0.39087 -0.35756 -0.34547 -0.30449 Alpha virt. eigenvalues -- -0.02540 0.00424 0.00805 0.03536 0.07396 Alpha virt. eigenvalues -- 0.09013 0.12967 0.13676 0.16426 0.16647 Alpha virt. eigenvalues -- 0.17369 0.17813 0.18019 0.18654 0.19134 Alpha virt. eigenvalues -- 0.19466 0.20231 0.20719 0.21010 0.21967 Alpha virt. eigenvalues -- 0.22316 0.22358 0.22935 0.29069 0.29698 Alpha virt. eigenvalues -- 0.30268 0.31159 0.32463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118039 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.210551 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.892672 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.099187 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.145045 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164436 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 0.808309 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855234 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846503 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.621119 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.044379 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854282 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 0.000000 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 0.851464 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859722 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.538207 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.792980 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.629804 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859741 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.808324 Mulliken charges: 1 1 C -0.118039 2 C -0.210551 3 C 0.107328 4 C -0.099187 5 C -0.145045 6 C -0.164436 7 H 0.191691 8 H 0.144766 9 H 0.153497 10 C -0.621119 11 C -0.044379 12 H 0.145718 13 H 0.148536 14 H 0.140278 15 O -0.538207 16 S 1.207020 17 O -0.629804 18 H 0.140259 19 H 0.191676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026727 2 C -0.057054 3 C 0.107328 4 C -0.099187 5 C 0.000673 6 C -0.015900 10 C -0.237753 11 C 0.236159 15 O -0.538207 16 S 1.207020 17 O -0.629804 APT charges: 1 1 C -0.129812 2 C -0.255980 3 C 0.214603 4 C -0.120385 5 C -0.111593 6 C -0.263494 7 H 0.197329 8 H 0.180742 9 H 0.178895 10 C -0.802904 11 C 0.092198 12 H 0.170565 13 H 0.191545 14 H 0.108377 15 O -0.752688 16 S 1.484976 17 O -0.688120 18 H 0.108404 19 H 0.197323 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.050930 2 C -0.077084 3 C 0.214603 4 C -0.120385 5 C 0.058973 6 C -0.071949 10 C -0.408251 11 C 0.308979 15 O -0.752688 16 S 1.484976 17 O -0.688120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2177 Y= 0.6211 Z= 0.0014 Tot= 3.2771 N-N= 3.377092974328D+02 E-N=-6.038935917154D+02 KE=-3.439279122119D+01 Exact polarizability: 149.958 -11.802 112.038 0.000 0.001 29.508 Approx polarizability: 117.772 -21.605 112.228 -0.005 0.001 21.754 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 --- -205.5196 -72.1323 -3.7555 -2.1767 -0.0696 -0.0080 Low frequencies --- 0.0332 2.2233 111.8145 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 13.8071695 15.6549346 69.7325367 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 -- -205.5196 -72.1317 111.8141 Red. masses -- 10.8068 2.9730 3.3270 Frc consts -- 0.2689 0.0091 0.0245 IR Inten -- 7.4610 8.2097 0.3409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 0.13 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.21 3 6 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 0.04 4 6 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.21 6 6 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 -0.15 7 1 0.06 0.14 -0.10 -0.02 0.27 -0.49 -0.07 0.17 -0.27 8 1 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 0.26 9 1 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.38 10 6 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 -0.13 11 6 0.00 0.00 -0.26 0.00 0.00 -0.14 0.00 0.00 0.14 12 1 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 -0.38 13 1 0.00 0.00 0.03 0.00 0.00 0.18 0.00 0.00 -0.30 14 1 -0.05 0.21 -0.40 -0.06 0.13 -0.24 -0.06 -0.12 0.22 15 8 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.15 16 16 0.00 0.00 0.39 0.00 0.00 0.04 0.00 0.00 -0.03 17 8 0.00 0.00 -0.53 0.00 0.00 0.17 0.00 0.00 -0.07 18 1 0.05 -0.21 -0.40 0.06 -0.13 -0.24 0.06 0.12 0.22 19 1 -0.06 -0.14 -0.10 0.02 -0.27 -0.49 0.07 -0.17 -0.27 4 5 6 A A A Frequencies -- 207.4219 216.8364 238.6771 Red. masses -- 3.4961 2.7724 8.6436 Frc consts -- 0.0886 0.0768 0.2901 IR Inten -- 8.8158 14.5111 1.1202 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.15 -0.14 0.15 0.00 2 6 0.00 0.00 -0.06 0.00 0.00 0.13 -0.18 -0.01 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.16 -0.03 -0.16 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 0.16 0.03 -0.14 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 0.14 0.08 0.03 0.00 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 -0.03 0.17 0.00 7 1 0.04 -0.25 0.30 -0.10 0.12 -0.13 -0.01 -0.17 0.00 8 1 0.00 0.00 0.12 0.00 0.00 -0.37 -0.22 0.23 0.00 9 1 0.00 0.00 -0.11 0.00 0.00 0.23 -0.33 -0.04 0.00 10 6 0.00 0.00 0.09 0.00 0.00 -0.03 -0.01 -0.20 0.00 11 6 0.00 0.00 -0.12 0.00 0.00 -0.11 -0.02 -0.12 0.00 12 1 0.00 0.00 -0.07 0.00 0.00 0.25 0.22 0.06 0.00 13 1 0.00 0.00 0.18 0.00 0.00 -0.34 0.01 0.29 0.00 14 1 -0.23 0.26 -0.33 -0.02 0.30 -0.33 -0.03 -0.12 0.00 15 8 0.00 0.00 0.33 0.00 0.00 0.06 -0.04 -0.12 0.00 16 16 0.00 0.00 -0.09 0.00 0.00 -0.05 -0.03 -0.05 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.37 0.44 0.00 18 1 0.23 -0.26 -0.33 0.02 -0.30 -0.33 -0.03 -0.12 0.00 19 1 -0.04 0.25 0.30 0.10 -0.12 -0.13 -0.01 -0.17 0.01 7 8 9 A A A Frequencies -- 316.8572 334.5335 407.3724 Red. masses -- 8.2853 8.4287 2.4280 Frc consts -- 0.4901 0.5558 0.2374 IR Inten -- 1.9748 8.3240 13.0903 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.23 -0.05 0.00 0.00 0.00 0.05 2 6 -0.04 -0.14 0.00 0.24 0.07 0.00 0.00 0.00 -0.16 3 6 0.04 -0.23 0.00 0.12 0.18 0.00 0.00 0.00 0.19 4 6 0.23 -0.19 0.00 0.07 0.18 0.00 0.00 0.00 0.19 5 6 0.29 -0.04 0.00 0.04 0.05 0.00 0.00 0.00 -0.16 6 6 0.20 0.09 0.00 0.14 -0.07 0.00 0.00 0.00 0.05 7 1 0.14 -0.15 0.01 -0.16 -0.21 0.01 -0.10 0.18 -0.15 8 1 -0.10 0.17 0.00 0.29 -0.11 0.00 0.00 0.00 0.09 9 1 -0.16 -0.16 0.00 0.35 0.09 0.00 0.00 0.00 -0.55 10 6 0.02 -0.16 0.00 -0.04 -0.16 0.00 0.00 0.00 0.01 11 6 0.03 0.00 0.00 0.01 0.22 0.00 0.00 0.00 0.00 12 1 0.41 -0.01 0.00 -0.08 0.03 0.00 0.00 0.00 -0.56 13 1 0.24 0.23 0.00 0.11 -0.17 0.00 0.00 0.00 0.09 14 1 -0.12 -0.01 0.00 0.08 0.23 -0.01 0.06 0.18 -0.13 15 8 0.06 0.23 0.00 -0.12 -0.12 0.00 0.00 0.00 -0.01 16 16 -0.19 0.12 0.00 -0.27 -0.18 0.00 0.00 0.00 -0.01 17 8 -0.29 0.01 0.00 0.02 0.15 0.00 0.00 0.00 0.00 18 1 -0.12 -0.01 0.00 0.08 0.23 0.01 -0.06 -0.18 -0.13 19 1 0.14 -0.15 -0.01 -0.16 -0.21 -0.01 0.10 -0.18 -0.15 10 11 12 A A A Frequencies -- 444.8243 447.2302 559.4119 Red. masses -- 8.4348 2.4171 7.1758 Frc consts -- 0.9833 0.2848 1.3231 IR Inten -- 5.6207 0.3913 28.7245 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.22 0.00 0.00 0.00 0.19 -0.10 0.07 0.00 2 6 0.14 0.04 0.00 0.00 0.00 -0.09 -0.01 0.25 0.00 3 6 0.20 -0.08 0.00 0.00 0.00 -0.13 0.21 0.00 0.00 4 6 -0.08 -0.13 0.00 0.00 0.00 0.14 0.05 -0.03 0.00 5 6 0.01 0.12 0.00 0.00 0.00 0.09 -0.05 -0.21 0.00 6 6 0.01 0.18 0.00 0.00 0.00 -0.19 -0.25 0.00 0.00 7 1 0.26 -0.06 0.01 0.09 -0.15 0.12 0.13 -0.26 0.02 8 1 0.17 0.21 -0.01 0.00 0.00 0.57 0.05 -0.10 0.00 9 1 -0.02 0.01 0.00 0.00 0.00 -0.19 -0.10 0.22 0.00 10 6 0.22 -0.05 0.00 0.00 0.00 -0.02 0.16 -0.23 0.00 11 6 -0.28 -0.07 0.00 0.00 0.00 0.01 -0.12 0.17 0.00 12 1 0.17 0.15 0.00 0.00 0.00 0.19 0.00 -0.19 0.00 13 1 -0.01 0.11 0.00 0.00 0.00 -0.56 -0.21 0.09 0.00 14 1 -0.25 -0.06 0.00 0.06 0.15 -0.10 -0.25 0.16 -0.01 15 8 -0.38 -0.23 0.00 0.00 0.00 -0.02 -0.02 0.32 0.00 16 16 0.07 0.08 0.00 0.00 0.00 0.01 0.02 -0.10 0.00 17 8 -0.08 -0.12 0.00 0.00 0.00 0.00 0.10 -0.11 0.00 18 1 -0.25 -0.06 0.00 -0.06 -0.15 -0.10 -0.25 0.16 0.01 19 1 0.26 -0.06 -0.01 -0.09 0.15 0.12 0.13 -0.26 -0.02 13 14 15 A A A Frequencies -- 591.0284 618.6707 629.3569 Red. masses -- 7.6578 6.7974 2.3774 Frc consts -- 1.5761 1.5329 0.5548 IR Inten -- 67.0956 6.1688 1.3905 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.06 0.00 -0.17 -0.14 0.00 0.00 0.00 -0.08 2 6 0.08 -0.26 0.00 -0.15 -0.08 0.00 0.00 0.00 0.09 3 6 -0.12 -0.04 0.00 -0.13 -0.02 0.00 0.00 0.00 -0.19 4 6 -0.16 -0.07 0.00 0.17 0.07 0.00 0.00 0.00 0.21 5 6 -0.07 0.26 0.00 0.21 -0.04 0.00 0.00 0.00 -0.09 6 6 0.14 0.09 0.00 0.23 -0.06 0.00 0.00 0.00 0.08 7 1 -0.13 0.07 -0.01 -0.10 0.09 -0.01 0.11 -0.33 0.19 8 1 0.07 0.19 0.00 -0.30 0.02 0.00 0.00 0.00 -0.25 9 1 0.05 -0.24 0.00 -0.08 -0.07 0.00 0.00 0.00 0.36 10 6 -0.07 0.09 0.00 -0.07 0.08 0.00 0.00 0.00 -0.10 11 6 -0.17 -0.08 0.00 -0.12 0.34 0.00 0.00 0.00 0.05 12 1 -0.02 0.25 0.00 0.11 -0.06 0.00 0.00 0.00 -0.43 13 1 0.06 -0.13 0.00 0.29 0.16 0.00 0.00 0.00 0.21 14 1 -0.36 -0.08 0.00 -0.11 0.35 -0.01 0.10 0.22 -0.11 15 8 -0.01 0.36 0.00 -0.27 -0.02 0.00 0.00 0.00 -0.02 16 16 0.00 -0.17 0.00 0.10 -0.03 0.00 0.00 0.00 0.02 17 8 0.17 -0.07 0.00 0.12 -0.10 0.00 0.00 0.00 0.00 18 1 -0.36 -0.08 0.00 -0.11 0.35 0.01 -0.10 -0.22 -0.11 19 1 -0.13 0.07 0.01 -0.10 0.09 0.01 -0.11 0.33 0.19 16 17 18 A A A Frequencies -- 720.9950 769.9839 821.5932 Red. masses -- 6.5636 1.3748 1.4065 Frc consts -- 2.0103 0.4802 0.5594 IR Inten -- 47.7599 3.7050 111.7412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 0.00 0.00 0.05 0.00 0.00 0.05 2 6 0.00 0.06 0.00 0.00 0.00 0.04 0.00 0.00 0.03 3 6 0.05 -0.03 0.00 0.00 0.00 0.08 0.00 0.00 -0.11 4 6 0.08 -0.10 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 5 6 0.11 -0.18 0.00 0.00 0.00 0.04 0.00 0.00 0.05 6 6 -0.07 0.03 0.00 0.00 0.00 0.03 0.00 0.00 0.07 7 1 0.19 0.42 0.00 -0.07 -0.38 0.18 0.14 0.32 -0.13 8 1 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 0.00 -0.46 9 1 -0.05 0.05 0.00 0.00 0.00 -0.44 0.00 0.00 -0.11 10 6 0.20 0.53 0.00 0.00 0.00 -0.13 0.00 0.00 0.11 11 6 0.00 -0.07 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 12 1 0.22 -0.14 0.00 0.00 0.00 -0.22 0.00 0.00 -0.40 13 1 -0.01 0.19 0.00 0.00 0.00 -0.39 0.00 0.00 -0.54 14 1 -0.07 -0.08 0.00 -0.02 -0.17 0.09 -0.03 0.01 -0.01 15 8 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 16 -0.14 -0.13 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.08 0.00 0.02 0.17 0.09 0.03 -0.01 -0.01 19 1 0.19 0.43 0.00 0.07 0.38 0.18 -0.14 -0.32 -0.13 19 20 21 A A A Frequencies -- 829.9842 878.2160 893.7260 Red. masses -- 5.6298 3.8874 1.3448 Frc consts -- 2.2850 1.7665 0.6329 IR Inten -- 5.2418 16.0251 2.7008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.19 0.00 -0.14 -0.08 0.00 0.00 0.00 -0.06 2 6 -0.06 0.32 0.00 -0.07 -0.09 0.00 0.00 0.00 -0.09 3 6 0.09 0.12 0.00 0.05 -0.11 0.00 0.00 0.00 0.03 4 6 -0.04 -0.02 0.00 -0.10 0.06 0.00 0.00 0.00 0.02 5 6 0.05 0.14 0.00 -0.11 0.22 0.00 0.00 0.00 0.10 6 6 0.29 -0.09 0.00 0.04 -0.04 0.00 0.00 0.00 0.04 7 1 -0.02 -0.04 0.00 0.46 -0.06 0.05 -0.07 -0.03 0.01 8 1 -0.14 -0.19 0.00 -0.24 0.03 0.00 0.00 0.00 0.41 9 1 0.18 0.35 0.00 -0.16 -0.11 0.00 0.00 0.00 0.56 10 6 0.03 -0.02 0.00 0.30 -0.01 0.00 0.00 0.00 -0.01 11 6 -0.08 -0.29 0.00 0.05 0.14 0.00 0.00 0.00 -0.07 12 1 -0.04 0.11 0.00 -0.27 0.17 0.00 0.00 0.00 -0.56 13 1 0.30 0.04 0.00 0.00 -0.11 0.00 0.00 0.00 -0.21 14 1 -0.21 -0.29 0.02 0.16 0.15 -0.02 -0.01 -0.21 0.10 15 8 -0.04 0.07 0.00 0.06 -0.03 0.00 0.00 0.00 0.02 16 16 -0.01 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.21 -0.29 -0.02 0.16 0.15 0.02 0.01 0.21 0.10 19 1 -0.02 -0.04 0.00 0.46 -0.06 -0.05 0.07 0.03 0.01 22 23 24 A A A Frequencies -- 942.6998 967.3653 984.2318 Red. masses -- 1.6513 1.6878 1.6959 Frc consts -- 0.8646 0.9306 0.9680 IR Inten -- 1.8280 2.5905 0.3837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 -0.14 2 6 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 0.08 3 6 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.02 4 6 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.04 5 6 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 -0.10 6 6 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 0.15 7 1 -0.13 -0.10 0.03 0.04 -0.02 0.01 0.05 0.02 0.00 8 1 0.00 0.00 -0.11 0.00 0.00 0.45 0.00 0.00 0.58 9 1 0.00 0.00 0.46 0.00 0.00 -0.43 0.00 0.00 -0.32 10 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 11 6 0.00 0.00 0.14 0.00 0.00 0.12 0.00 0.00 -0.04 12 1 0.00 0.00 0.21 0.00 0.00 -0.52 0.00 0.00 0.39 13 1 0.00 0.00 -0.52 0.00 0.00 0.11 0.00 0.00 -0.57 14 1 0.00 0.37 -0.18 -0.06 0.32 -0.15 0.02 -0.09 0.05 15 8 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.01 16 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.37 -0.18 0.06 -0.32 -0.15 -0.02 0.09 0.05 19 1 0.13 0.10 0.03 -0.04 0.02 0.01 -0.05 -0.02 0.00 25 26 27 A A A Frequencies -- 1065.1484 1091.4483 1104.8395 Red. masses -- 4.1557 10.0642 1.1199 Frc consts -- 2.7779 7.0638 0.8054 IR Inten -- 5.4373 50.4154 10.4961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.19 0.00 -0.02 0.08 0.00 0.00 0.00 0.00 2 6 0.18 0.08 0.00 0.06 0.11 0.00 0.00 0.00 -0.02 3 6 -0.13 -0.20 0.00 0.04 -0.13 0.00 0.00 0.00 0.08 4 6 -0.15 0.16 0.00 -0.13 -0.07 0.00 0.00 0.00 0.00 5 6 0.19 0.01 0.00 0.07 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.21 0.00 0.10 -0.09 0.00 0.00 0.00 0.00 7 1 0.15 0.02 0.01 -0.08 0.13 -0.06 0.69 0.03 0.06 8 1 0.33 -0.26 0.00 0.12 -0.07 0.00 0.00 0.00 0.01 9 1 -0.40 -0.04 0.00 -0.31 0.02 0.00 0.00 0.00 0.09 10 6 -0.03 -0.01 0.00 -0.05 0.05 0.00 0.00 0.00 -0.05 11 6 0.07 -0.06 0.00 -0.42 0.22 0.00 0.00 0.00 0.00 12 1 -0.42 -0.12 0.00 -0.15 -0.05 0.00 0.00 0.00 0.03 13 1 0.15 0.28 0.00 0.16 0.12 0.00 0.00 0.00 0.00 14 1 0.14 0.01 -0.02 -0.24 0.08 0.02 -0.12 -0.01 0.00 15 8 -0.06 0.04 0.00 0.31 -0.11 0.00 0.00 0.00 -0.01 16 16 -0.02 0.01 0.00 0.16 -0.16 0.00 0.00 0.00 -0.01 17 8 0.04 -0.04 0.00 -0.31 0.27 0.00 0.00 0.00 0.00 18 1 0.14 0.01 0.02 -0.24 0.08 -0.02 0.12 0.01 0.00 19 1 0.15 0.02 -0.01 -0.08 0.13 0.06 -0.69 -0.03 0.06 28 29 30 A A A Frequencies -- 1111.0081 1146.5503 1156.7999 Red. masses -- 14.4348 1.0659 1.3562 Frc consts -- 10.4977 0.8256 1.0693 IR Inten -- 292.3899 1.3604 12.3932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.06 0.08 0.00 2 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.01 0.02 0.03 0.00 4 6 0.06 0.11 0.00 0.00 0.00 -0.05 0.02 0.03 0.00 5 6 -0.02 0.03 0.00 0.00 0.00 0.01 -0.03 -0.08 0.00 6 6 -0.09 0.02 0.00 0.00 0.00 0.00 0.09 -0.04 0.00 7 1 -0.09 -0.10 0.04 0.11 0.02 0.00 -0.05 -0.10 0.07 8 1 -0.12 0.06 0.00 0.00 0.00 0.00 -0.35 0.51 0.00 9 1 0.01 -0.10 0.00 0.00 0.00 0.00 -0.39 -0.05 0.00 10 6 0.15 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 11 6 0.44 -0.17 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 12 1 -0.07 0.02 0.00 0.00 0.00 -0.03 -0.47 -0.18 0.00 13 1 -0.10 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.37 0.00 14 1 0.13 0.06 -0.08 0.69 0.06 0.02 -0.02 -0.02 0.00 15 8 -0.40 0.20 0.00 0.00 0.00 0.04 0.00 0.00 0.00 16 16 0.23 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.41 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.13 0.06 0.08 -0.69 -0.06 0.02 -0.02 -0.02 0.00 19 1 -0.09 -0.10 -0.04 -0.11 -0.02 0.00 -0.05 -0.10 -0.07 31 32 33 A A A Frequencies -- 1162.0440 1188.9192 1234.4673 Red. masses -- 1.3885 1.1016 1.1607 Frc consts -- 1.1047 0.9174 1.0422 IR Inten -- 7.4258 57.1277 31.8387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 0.00 2 6 0.05 -0.09 0.00 0.00 0.01 0.00 0.03 0.03 0.00 3 6 -0.01 0.07 0.00 -0.01 0.00 0.00 -0.06 -0.02 0.00 4 6 -0.04 0.07 0.00 0.01 0.01 0.00 -0.02 0.02 0.00 5 6 0.01 -0.07 0.00 -0.01 -0.01 0.00 0.05 -0.01 0.00 6 6 -0.01 0.02 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 7 1 0.03 -0.10 0.06 0.19 0.51 -0.38 0.31 -0.14 0.17 8 1 -0.30 0.30 0.00 -0.13 0.16 0.00 -0.24 0.27 0.00 9 1 0.38 0.00 0.00 0.17 0.04 0.00 0.47 0.12 0.00 10 6 0.04 -0.02 0.00 -0.01 -0.08 0.00 -0.04 0.01 0.00 11 6 -0.05 -0.03 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 12 1 -0.21 -0.10 0.00 -0.11 -0.04 0.00 0.33 0.05 0.00 13 1 0.21 0.71 0.00 -0.02 -0.07 0.00 -0.15 -0.44 0.00 14 1 -0.02 -0.06 0.02 0.00 0.01 -0.01 0.06 -0.03 0.03 15 8 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 1 -0.02 -0.06 -0.02 0.00 0.01 0.01 0.06 -0.03 -0.03 19 1 0.03 -0.10 -0.06 0.19 0.51 0.39 0.31 -0.14 -0.17 34 35 36 A A A Frequencies -- 1249.6581 1250.7150 1280.5486 Red. masses -- 1.2722 1.0967 1.3231 Frc consts -- 1.1706 1.0108 1.2783 IR Inten -- 7.4359 21.4193 21.6770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.03 0.00 2 6 0.06 0.00 0.00 0.02 0.01 0.00 0.04 -0.01 0.00 3 6 0.06 -0.02 0.00 0.02 -0.02 0.00 -0.02 -0.04 0.00 4 6 -0.09 -0.02 0.00 -0.02 -0.02 0.00 0.03 0.01 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.05 0.00 6 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 7 1 -0.39 0.07 -0.13 -0.11 -0.01 -0.01 -0.36 0.00 -0.08 8 1 -0.30 0.29 0.00 -0.10 0.10 0.00 -0.06 0.03 0.00 9 1 -0.11 -0.03 0.00 0.06 0.02 0.00 0.35 0.05 0.00 10 6 0.03 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.00 11 6 0.00 0.04 0.00 -0.01 -0.07 0.00 0.05 0.02 0.00 12 1 0.46 0.10 0.00 0.09 0.02 0.00 -0.20 -0.01 0.00 13 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.26 0.00 14 1 0.29 -0.10 0.12 0.00 0.54 -0.42 -0.46 -0.07 0.01 15 8 -0.01 0.02 0.00 0.02 -0.01 0.00 0.02 -0.03 0.00 16 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.29 -0.10 -0.12 0.00 0.54 0.42 -0.46 -0.07 -0.01 19 1 -0.39 0.07 0.13 -0.11 -0.01 0.01 -0.36 0.00 0.08 37 38 39 A A A Frequencies -- 1294.9375 1308.7207 1356.8247 Red. masses -- 1.9380 1.6529 4.3116 Frc consts -- 1.9147 1.6680 4.6767 IR Inten -- 19.8068 34.3829 3.7659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 -0.03 0.00 -0.13 -0.12 0.00 2 6 0.02 -0.07 0.00 0.05 0.04 0.00 0.18 -0.08 0.00 3 6 -0.06 0.12 0.00 0.05 -0.01 0.00 0.24 -0.03 0.00 4 6 0.03 0.17 0.00 -0.07 -0.05 0.00 0.18 0.06 0.00 5 6 0.05 -0.03 0.00 -0.06 0.01 0.00 0.09 0.17 0.00 6 6 -0.03 -0.02 0.00 0.00 -0.05 0.00 -0.18 0.03 0.00 7 1 0.07 0.04 -0.05 0.22 0.01 0.05 0.12 0.04 0.04 8 1 0.02 -0.06 0.00 -0.22 0.23 0.00 -0.37 0.15 0.00 9 1 -0.57 -0.18 0.00 -0.27 -0.03 0.00 -0.39 -0.20 0.00 10 6 0.09 -0.05 0.00 -0.10 0.02 0.00 -0.21 0.06 0.00 11 6 -0.07 -0.08 0.00 0.15 0.07 0.00 -0.11 -0.07 0.00 12 1 0.60 0.10 0.00 0.29 0.07 0.00 -0.46 0.04 0.00 13 1 -0.07 -0.16 0.00 0.11 0.30 0.00 -0.23 -0.15 0.00 14 1 -0.25 -0.02 -0.04 -0.48 -0.02 -0.01 0.10 -0.04 0.02 15 8 0.04 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.25 -0.02 0.04 -0.48 -0.02 0.01 0.10 -0.04 -0.02 19 1 0.07 0.04 0.05 0.22 0.01 -0.05 0.12 0.04 -0.04 40 41 42 A A A Frequencies -- 1472.3200 1537.6039 1646.4981 Red. masses -- 4.6831 5.0391 10.4909 Frc consts -- 5.9812 7.0193 16.7566 IR Inten -- 21.3792 37.9810 2.0786 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.10 0.00 -0.04 0.26 0.00 0.27 0.00 0.00 2 6 0.00 0.18 0.00 -0.18 -0.11 0.00 -0.42 -0.08 0.00 3 6 -0.24 -0.13 0.00 0.25 -0.10 0.00 0.16 0.27 0.00 4 6 0.28 -0.01 0.00 0.16 0.18 0.00 -0.21 -0.14 0.00 5 6 -0.10 0.15 0.00 -0.20 0.04 0.00 0.46 0.21 0.00 6 6 -0.14 -0.17 0.00 0.06 -0.26 0.00 -0.28 -0.32 0.00 7 1 -0.09 -0.03 0.01 -0.08 0.02 -0.02 0.09 0.02 0.00 8 1 -0.29 0.44 0.00 0.23 -0.10 0.00 0.00 0.17 0.00 9 1 -0.12 0.12 0.00 0.49 0.05 0.00 0.08 0.05 0.00 10 6 0.09 0.00 0.00 -0.09 0.05 0.00 0.01 -0.02 0.00 11 6 -0.07 -0.03 0.00 -0.04 -0.06 0.00 0.01 0.03 0.00 12 1 0.09 0.16 0.00 0.45 0.16 0.00 -0.21 0.03 0.00 13 1 0.09 0.53 0.00 0.16 0.19 0.00 -0.05 0.18 0.00 14 1 0.08 -0.02 0.03 -0.08 -0.06 0.03 0.02 0.03 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.08 -0.02 -0.03 -0.08 -0.06 -0.03 0.02 0.03 0.04 19 1 -0.09 -0.03 -0.01 -0.08 0.02 0.02 0.09 0.02 0.00 43 44 45 A A A Frequencies -- 1654.5434 2654.0847 2656.4499 Red. masses -- 10.0999 1.0847 1.0844 Frc consts -- 16.2901 4.5017 4.5087 IR Inten -- 25.2442 45.1051 106.6581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.25 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.17 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.20 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.11 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.15 -0.01 0.05 0.00 0.00 0.01 -0.11 0.44 0.54 8 1 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.15 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 11 6 0.01 0.05 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 12 1 -0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.16 0.06 -0.04 -0.06 0.44 0.55 0.00 0.00 -0.01 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.16 0.06 0.04 0.06 -0.44 0.55 0.00 0.00 -0.01 19 1 0.15 -0.01 -0.05 0.00 0.00 0.01 0.11 -0.44 0.54 46 47 48 A A A Frequencies -- 2716.1362 2734.6000 2747.9523 Red. masses -- 1.0441 1.0494 1.0694 Frc consts -- 4.5383 4.6234 4.7580 IR Inten -- 56.3115 65.7235 33.3731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 7 1 -0.01 0.03 0.04 -0.10 0.40 0.56 -0.01 0.03 0.04 8 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.38 -0.34 0.00 9 1 0.00 0.00 0.00 0.03 -0.14 0.00 -0.09 0.45 0.00 10 6 0.00 0.00 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 11 6 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.05 0.00 0.00 0.01 0.00 -0.12 0.55 0.00 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.43 -0.14 0.00 14 1 -0.06 0.40 0.58 0.00 -0.02 -0.04 0.00 0.01 0.02 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.40 -0.58 0.00 -0.02 0.04 0.00 0.01 -0.02 19 1 -0.01 0.03 -0.04 -0.10 0.40 -0.56 -0.01 0.03 -0.04 49 50 51 A A A Frequencies -- 2752.4665 2757.5537 2767.4951 Red. masses -- 1.0699 1.0716 1.0792 Frc consts -- 4.7756 4.8011 4.8698 IR Inten -- 35.6928 195.7113 149.7320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.02 -0.03 0.00 -0.03 -0.03 0.00 2 6 -0.01 0.03 0.00 0.01 -0.05 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 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.02 0.00 0.00 0.04 -0.02 0.00 -0.05 0.02 0.00 7 1 0.01 -0.03 -0.04 -0.01 0.03 0.04 -0.01 0.03 0.03 8 1 0.38 0.35 0.00 0.31 0.28 0.00 0.40 0.36 0.00 9 1 0.10 -0.46 0.00 -0.13 0.62 0.00 -0.08 0.37 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.14 0.66 0.00 -0.06 0.30 0.00 0.07 -0.34 0.00 13 1 0.20 -0.07 0.00 -0.53 0.17 0.00 0.63 -0.20 0.00 14 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.02 19 1 0.01 -0.03 0.04 -0.01 0.03 -0.04 -0.01 0.03 -0.03 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 762.837972733.759103473.80081 X 1.00000 -0.00062 0.00000 Y 0.00062 1.00000 -0.00001 Z 0.00000 0.00001 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) 0.11354 0.03168 0.02493 Rotational constants (GHZ): 2.36583 0.66017 0.51953 2 imaginary frequencies ignored. Zero-point vibrational energy 353096.7 (Joules/Mol) 84.39214 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.88 298.43 311.98 343.40 455.89 (Kelvin) 481.32 586.12 640.00 643.46 804.87 850.36 890.13 905.50 1037.35 1107.83 1182.09 1194.16 1263.56 1285.87 1356.33 1391.82 1416.09 1532.51 1570.35 1589.62 1598.49 1649.63 1664.37 1671.92 1710.59 1776.12 1797.98 1799.50 1842.42 1863.12 1882.95 1952.17 2118.34 2212.27 2368.94 2380.52 3818.63 3822.03 3907.91 3934.47 3953.69 3960.18 3967.50 3981.80 Zero-point correction= 0.134487 (Hartree/Particle) Thermal correction to Energy= 0.142733 Thermal correction to Enthalpy= 0.143677 Thermal correction to Gibbs Free Energy= 0.100983 Sum of electronic and zero-point Energies= 0.089616 Sum of electronic and thermal Energies= 0.097861 Sum of electronic and thermal Enthalpies= 0.098805 Sum of electronic and thermal Free Energies= 0.056111 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.566 33.317 89.858 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.361 Vibrational 87.789 27.356 18.232 Vibration 1 0.607 1.940 3.237 Vibration 2 0.641 1.829 2.066 Vibration 3 0.646 1.815 1.985 Vibration 4 0.657 1.781 1.813 Vibration 5 0.704 1.641 1.326 Vibration 6 0.716 1.607 1.238 Vibration 7 0.772 1.454 0.936 Vibration 8 0.804 1.372 0.812 Vibration 9 0.806 1.367 0.804 Vibration 10 0.915 1.119 0.525 Vibration 11 0.948 1.051 0.465 Vibration 12 0.979 0.992 0.419 Q Log10(Q) Ln(Q) Total Bot 0.355901D-46 -46.448671 -106.952017 Total V=0 0.257707D+16 15.411126 35.485430 Vib (Bot) 0.431489D-60 -60.365030 -138.995619 Vib (Bot) 1 0.183101D+01 0.262690 0.604865 Vib (Bot) 2 0.958531D+00 -0.018394 -0.042353 Vib (Bot) 3 0.913428D+00 -0.039326 -0.090551 Vib (Bot) 4 0.822026D+00 -0.085114 -0.195983 Vib (Bot) 5 0.594382D+00 -0.225934 -0.520233 Vib (Bot) 6 0.556963D+00 -0.254173 -0.585256 Vib (Bot) 7 0.435153D+00 -0.361358 -0.832057 Vib (Bot) 8 0.387132D+00 -0.412141 -0.948991 Vib (Bot) 9 0.384304D+00 -0.415326 -0.956322 Vib (Bot) 10 0.277991D+00 -0.555969 -1.280167 Vib (Bot) 11 0.254972D+00 -0.593507 -1.366600 Vib (Bot) 12 0.236710D+00 -0.625783 -1.440918 Vib (V=0) 0.312440D+02 1.494767 3.441828 Vib (V=0) 1 0.239805D+01 0.379858 0.874655 Vib (V=0) 2 0.158110D+01 0.198960 0.458122 Vib (V=0) 3 0.154132D+01 0.187893 0.432640 Vib (V=0) 4 0.146215D+01 0.164991 0.379906 Vib (V=0) 5 0.127672D+01 0.106095 0.244292 Vib (V=0) 6 0.124847D+01 0.096378 0.221919 Vib (V=0) 7 0.116284D+01 0.065520 0.150866 Vib (V=0) 8 0.113235D+01 0.053982 0.124298 Vib (V=0) 9 0.113063D+01 0.053319 0.122772 Vib (V=0) 10 0.107208D+01 0.030228 0.069603 Vib (V=0) 11 0.106126D+01 0.025821 0.059455 Vib (V=0) 12 0.105320D+01 0.022511 0.051835 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.963485D+06 5.983845 13.778313 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040867 -0.000000015 0.000019920 2 6 0.000001830 0.000000803 0.000047249 3 6 0.000066682 -0.000000704 0.000124097 4 6 -0.000062285 -0.000000460 -0.000171490 5 6 0.000026167 0.000000612 0.000036363 6 6 0.000015968 0.000000009 -0.000048484 7 1 0.000014709 0.000068471 0.000010024 8 1 -0.000028850 -0.000000002 0.000011663 9 1 -0.000003673 0.000000006 -0.000004311 10 6 -0.000076337 -0.000001811 -0.000067707 11 6 0.000257777 -0.000011599 -0.000011938 12 1 0.000011062 0.000000015 -0.000000912 13 1 0.000022552 -0.000000023 -0.000016025 14 1 -0.000071167 -0.000024101 0.000035843 15 8 -0.000066462 -0.000000118 -0.000090927 16 16 0.000049850 0.000036620 0.000001849 17 8 -0.000059453 -0.000023578 0.000079958 18 1 -0.000072443 0.000023829 0.000035631 19 1 0.000014941 -0.000067954 0.000009198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257777 RMS 0.000058042 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097218 RMS 0.000031094 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 --- -0.00682 -0.00151 0.00258 0.00698 0.01149 Eigenvalues --- 0.01232 0.01751 0.01843 0.02330 0.02636 Eigenvalues --- 0.02774 0.02989 0.03266 0.03455 0.04408 Eigenvalues --- 0.05113 0.07617 0.08267 0.08913 0.09064 Eigenvalues --- 0.09961 0.10020 0.10919 0.11232 0.11268 Eigenvalues --- 0.11924 0.15054 0.15422 0.15722 0.16221 Eigenvalues --- 0.16996 0.18854 0.20537 0.24657 0.25049 Eigenvalues --- 0.25186 0.25496 0.26331 0.26518 0.27423 Eigenvalues --- 0.27954 0.28149 0.35698 0.38846 0.40569 Eigenvalues --- 0.49322 0.50135 0.52270 0.52918 0.54532 Eigenvalues --- 0.68888 Eigenvalue 1 is -6.82D-03 should be greater than 0.000000 Eigenvector: D47 D42 D40 D38 D21 1 0.88942 -0.22633 -0.22629 -0.22371 -0.07933 D37 D39 D41 D20 D22 1 0.07476 0.07218 0.07214 -0.06644 -0.06643 Eigenvalue 2 is -1.51D-03 should be greater than 0.000000 Eigenvector: D21 D38 D37 D22 D20 1 -0.24964 0.24537 0.24261 -0.24191 -0.24191 D42 D40 D41 D39 D18 1 0.24133 0.24132 0.23856 0.23856 -0.23422 Angle between quadratic step and forces= 55.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033790 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62792 0.00002 0.00000 0.00008 0.00008 2.62800 R2 2.64877 0.00009 0.00000 0.00008 0.00008 2.64885 R3 2.05742 0.00002 0.00000 0.00006 0.00006 2.05748 R4 2.67257 -0.00001 0.00000 0.00001 0.00001 2.67258 R5 2.05866 0.00000 0.00000 0.00001 0.00001 2.05867 R6 2.64754 0.00005 0.00000 0.00011 0.00011 2.64765 R7 2.80041 -0.00004 0.00000 -0.00016 -0.00016 2.80024 R8 2.66359 -0.00002 0.00000 -0.00019 -0.00019 2.66341 R9 2.83130 0.00007 0.00000 0.00039 0.00039 2.83168 R10 2.62875 0.00003 0.00000 0.00012 0.00012 2.62886 R11 2.05922 0.00001 0.00000 0.00003 0.00003 2.05925 R12 2.05585 0.00002 0.00000 0.00003 0.00003 2.05588 R13 2.09405 -0.00006 0.00000 -0.00018 -0.00018 2.09387 R14 3.54470 -0.00002 0.00000 -0.00005 -0.00005 3.54465 R15 2.09404 -0.00006 0.00000 -0.00018 -0.00018 2.09385 R16 2.09670 -0.00007 0.00000 -0.00031 -0.00031 2.09639 R17 2.70036 -0.00001 0.00000 -0.00002 -0.00002 2.70035 R18 2.09669 -0.00007 0.00000 -0.00033 -0.00033 2.09637 R19 2.97609 0.00005 0.00000 0.00003 0.00003 2.97611 R20 2.71010 0.00010 0.00000 0.00023 0.00023 2.71034 A1 2.09165 0.00000 0.00000 0.00003 0.00003 2.09168 A2 2.09786 -0.00002 0.00000 -0.00023 -0.00023 2.09763 A3 2.09367 0.00002 0.00000 0.00020 0.00020 2.09387 A4 2.11504 0.00001 0.00000 0.00009 0.00009 2.11513 A5 2.08622 -0.00001 0.00000 -0.00016 -0.00016 2.08606 A6 2.08192 0.00000 0.00000 0.00007 0.00007 2.08199 A7 2.07198 -0.00002 0.00000 -0.00023 -0.00023 2.07176 A8 2.03349 -0.00007 0.00000 -0.00039 -0.00039 2.03311 A9 2.17771 0.00009 0.00000 0.00061 0.00061 2.17832 A10 2.08981 0.00004 0.00000 0.00024 0.00024 2.09005 A11 2.16282 -0.00008 0.00000 -0.00049 -0.00049 2.16233 A12 2.03056 0.00004 0.00000 0.00025 0.00025 2.03081 A13 2.11135 -0.00001 0.00000 -0.00004 -0.00004 2.11131 A14 2.08555 0.00000 0.00000 -0.00001 -0.00001 2.08554 A15 2.08629 0.00001 0.00000 0.00005 0.00005 2.08633 A16 2.08653 -0.00002 0.00000 -0.00009 -0.00009 2.08644 A17 2.09604 0.00003 0.00000 0.00025 0.00025 2.09629 A18 2.10061 -0.00001 0.00000 -0.00016 -0.00016 2.10045 A19 1.92734 0.00002 0.00000 0.00029 0.00029 1.92763 A20 2.07393 -0.00001 0.00000 -0.00011 -0.00011 2.07382 A21 1.92737 0.00002 0.00000 0.00034 0.00034 1.92771 A22 1.84653 0.00000 0.00000 0.00006 0.00006 1.84659 A23 1.82412 -0.00003 0.00000 -0.00065 -0.00065 1.82348 A24 1.84647 -0.00001 0.00000 -0.00003 -0.00003 1.84644 A25 1.94312 -0.00001 0.00000 -0.00022 -0.00022 1.94290 A26 2.01140 -0.00004 0.00000 -0.00038 -0.00038 2.01102 A27 1.94313 -0.00001 0.00000 -0.00022 -0.00022 1.94291 A28 1.82804 0.00001 0.00000 -0.00012 -0.00012 1.82792 A29 1.90197 0.00004 0.00000 0.00105 0.00105 1.90302 A30 1.82814 0.00001 0.00000 0.00000 0.00000 1.82813 A31 2.38366 0.00009 0.00000 0.00078 0.00078 2.38443 A32 1.75686 -0.00004 0.00000 -0.00041 -0.00041 1.75645 A33 1.71768 -0.00001 0.00000 -0.00016 -0.00016 1.71752 A34 2.80865 0.00005 0.00000 0.00057 0.00057 2.80921 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D10 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14154 D11 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14157 D12 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D13 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D14 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D15 3.14155 0.00000 0.00000 -0.00003 -0.00003 3.14153 D16 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D17 1.00453 0.00000 0.00000 -0.00010 -0.00010 1.00443 D18 -3.14143 0.00000 0.00000 0.00015 0.00015 -3.14128 D19 -1.00428 0.00000 0.00000 0.00033 0.00033 -1.00395 D20 -2.13702 0.00000 0.00000 -0.00006 -0.00006 -2.13708 D21 0.00020 0.00000 0.00000 0.00019 0.00019 0.00039 D22 2.13735 0.00000 0.00000 0.00037 0.00037 2.13772 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D26 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D27 -2.07856 0.00002 0.00000 0.00045 0.00045 -2.07811 D28 -0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00028 D29 2.07844 -0.00002 0.00000 -0.00058 -0.00058 2.07785 D30 1.06303 0.00002 0.00000 0.00047 0.00047 1.06351 D31 3.14146 0.00000 0.00000 -0.00012 -0.00012 3.14134 D32 -1.06315 -0.00002 0.00000 -0.00056 -0.00056 -1.06372 D33 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00016 0.00000 0.00000 -0.00020 -0.00020 -0.00036 D38 -3.14095 0.00000 0.00000 0.00063 0.00063 -3.14032 D39 2.17687 0.00002 0.00000 0.00016 0.00016 2.17703 D40 -0.96392 0.00002 0.00000 0.00099 0.00099 -0.96293 D41 -2.17718 -0.00002 0.00000 -0.00055 -0.00055 -2.17773 D42 0.96522 -0.00001 0.00000 0.00028 0.00028 0.96550 D43 0.00014 0.00000 0.00000 0.00010 0.00010 0.00024 D44 2.14128 -0.00003 0.00000 -0.00050 -0.00050 2.14077 D45 -2.14108 0.00003 0.00000 0.00061 0.00061 -2.14046 D46 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 D47 3.13915 -0.00002 0.00000 -0.00244 -0.00244 3.13670 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001098 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-3.928148D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4017 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4143 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0894 -DE/DX = 0.0 ! ! R6 R(3,4) 1.401 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.4819 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4095 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4983 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3911 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0879 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1081 -DE/DX = -0.0001 ! ! R14 R(10,16) 1.8758 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1081 -DE/DX = -0.0001 ! ! R16 R(11,14) 1.1095 -DE/DX = -0.0001 ! ! R17 R(11,15) 1.429 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1095 -DE/DX = -0.0001 ! ! R19 R(15,16) 1.5749 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.4341 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 119.8428 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1986 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9587 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1831 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5315 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.2855 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.716 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.5106 -DE/DX = -0.0001 ! ! A9 A(4,3,10) 124.7734 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 119.7373 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.9203 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 116.3424 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9714 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.4931 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5355 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5495 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0944 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.3561 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.4286 -DE/DX = 0.0 ! ! A20 A(3,10,16) 118.8277 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.4301 -DE/DX = 0.0 ! ! A22 A(7,10,16) 105.7982 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.5146 -DE/DX = 0.0 ! ! A24 A(16,10,19) 105.7947 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.3326 -DE/DX = 0.0 ! ! A26 A(4,11,15) 115.2446 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.333 -DE/DX = 0.0 ! ! A28 A(14,11,15) 104.7388 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9751 -DE/DX = 0.0 ! ! A30 A(15,11,18) 104.7445 -DE/DX = 0.0 ! ! A31 A(11,15,16) 136.5734 -DE/DX = 0.0001 ! ! A32 A(10,16,15) 100.6606 -DE/DX = 0.0 ! ! A33 A(10,16,17) 98.4158 -DE/DX = 0.0 ! ! A34 A(15,16,17) 160.9235 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9996 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9998 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9999 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.9981 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9997 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0017 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9999 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9977 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0021 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 57.5554 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -179.9909 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -57.5409 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -122.4425 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 0.0112 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 122.4612 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9998 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.0001 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -119.0928 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -0.0076 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 119.0856 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 60.9073 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 179.9926 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -60.9143 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -180.0 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.9999 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -0.0094 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -179.9631 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 124.7254 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -55.2283 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -124.7432 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 55.3032 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 0.0081 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 122.6861 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) -122.6746 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 0.0001 -DE/DX = 0.0 ! ! 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