Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1608. 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 12-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Chelatr opic Xyl - one convergance\Product OPT TO MIN PM6 C 3-1.chk 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 0.73937 -0.70978 -0.13575 C 0.73937 0.70978 -0.13575 C 1.94359 1.40921 -0.16721 C 3.15198 0.69784 -0.19418 C 3.15198 -0.69785 -0.19419 C 1.94358 -1.40922 -0.16721 H 1.94912 2.49761 -0.1668 H 4.09532 1.24244 -0.21353 H 4.09531 -1.24245 -0.21353 H 1.94911 -2.49762 -0.16681 S -1.74524 0. 0.16023 O -2.72339 0.00001 -0.9055 O -2.20589 0. 1.53092 C -0.60698 1.34737 -0.07866 H -0.66966 2.10123 0.73304 H -0.82463 1.92468 -1.00116 C -0.60699 -1.34736 -0.07867 H -0.66967 -2.10124 0.73302 H -0.82464 -1.92467 -1.00117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4196 estimate D2E/DX2 ! ! R2 R(1,6) 1.393 estimate D2E/DX2 ! ! R3 R(1,17) 1.4908 estimate D2E/DX2 ! ! R4 R(2,3) 1.393 estimate D2E/DX2 ! ! R5 R(2,14) 1.4908 estimate D2E/DX2 ! ! R6 R(3,4) 1.4025 estimate D2E/DX2 ! ! R7 R(3,7) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3957 estimate D2E/DX2 ! ! R9 R(4,8) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4025 estimate D2E/DX2 ! ! R11 R(5,9) 1.0894 estimate D2E/DX2 ! ! R12 R(6,10) 1.0884 estimate D2E/DX2 ! ! R13 R(11,12) 1.4466 estimate D2E/DX2 ! ! R14 R(11,13) 1.446 estimate D2E/DX2 ! ! R15 R(11,14) 1.7799 estimate D2E/DX2 ! ! R16 R(11,17) 1.7799 estimate D2E/DX2 ! ! R17 R(14,15) 1.1095 estimate D2E/DX2 ! ! R18 R(14,16) 1.1098 estimate D2E/DX2 ! ! R19 R(17,18) 1.1095 estimate D2E/DX2 ! ! R20 R(17,19) 1.1098 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1407 estimate D2E/DX2 ! ! A2 A(2,1,17) 115.3206 estimate D2E/DX2 ! ! A3 A(6,1,17) 124.5315 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1407 estimate D2E/DX2 ! ! A5 A(1,2,14) 115.3206 estimate D2E/DX2 ! ! A6 A(3,2,14) 124.5315 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3802 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.4312 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.1882 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4788 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.5278 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.9934 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4788 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9934 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.5278 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.3802 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.4312 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.1882 estimate D2E/DX2 ! ! A19 A(12,11,13) 118.8775 estimate D2E/DX2 ! ! A20 A(12,11,14) 109.4839 estimate D2E/DX2 ! ! A21 A(12,11,17) 109.4839 estimate D2E/DX2 ! ! A22 A(13,11,14) 109.3261 estimate D2E/DX2 ! ! A23 A(13,11,17) 109.3261 estimate D2E/DX2 ! ! A24 A(14,11,17) 98.398 estimate D2E/DX2 ! ! A25 A(2,14,11) 105.0069 estimate D2E/DX2 ! ! A26 A(2,14,15) 111.6922 estimate D2E/DX2 ! ! A27 A(2,14,16) 111.5775 estimate D2E/DX2 ! ! A28 A(11,14,15) 112.3343 estimate D2E/DX2 ! ! A29 A(11,14,16) 112.3289 estimate D2E/DX2 ! ! A30 A(15,14,16) 104.0975 estimate D2E/DX2 ! ! A31 A(1,17,11) 105.0069 estimate D2E/DX2 ! ! A32 A(1,17,18) 111.6922 estimate D2E/DX2 ! ! A33 A(1,17,19) 111.5775 estimate D2E/DX2 ! ! A34 A(11,17,18) 112.3343 estimate D2E/DX2 ! ! A35 A(11,17,19) 112.3289 estimate D2E/DX2 ! ! A36 A(18,17,19) 104.0975 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,14) -179.0685 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 179.0685 estimate D2E/DX2 ! ! D4 D(17,1,2,14) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.2153 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9665 estimate D2E/DX2 ! ! D7 D(17,1,6,5) -178.7626 estimate D2E/DX2 ! ! D8 D(17,1,6,10) 0.9886 estimate D2E/DX2 ! ! D9 D(2,1,17,11) -6.3604 estimate D2E/DX2 ! ! D10 D(2,1,17,18) -128.3694 estimate D2E/DX2 ! ! D11 D(2,1,17,19) 115.5774 estimate D2E/DX2 ! ! D12 D(6,1,17,11) 172.6618 estimate D2E/DX2 ! ! D13 D(6,1,17,18) 50.6528 estimate D2E/DX2 ! ! D14 D(6,1,17,19) -65.4004 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.2153 estimate D2E/DX2 ! ! D16 D(1,2,3,7) -179.9665 estimate D2E/DX2 ! ! D17 D(14,2,3,4) 178.7626 estimate D2E/DX2 ! ! D18 D(14,2,3,7) -0.9886 estimate D2E/DX2 ! ! D19 D(1,2,14,11) 6.3604 estimate D2E/DX2 ! ! D20 D(1,2,14,15) 128.3694 estimate D2E/DX2 ! ! D21 D(1,2,14,16) -115.5774 estimate D2E/DX2 ! ! D22 D(3,2,14,11) -172.6618 estimate D2E/DX2 ! ! D23 D(3,2,14,15) -50.6528 estimate D2E/DX2 ! ! D24 D(3,2,14,16) 65.4004 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.216 estimate D2E/DX2 ! ! D26 D(2,3,4,8) -179.6804 estimate D2E/DX2 ! ! D27 D(7,3,4,5) 179.9678 estimate D2E/DX2 ! ! D28 D(7,3,4,8) 0.0714 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,5,9) -179.896 estimate D2E/DX2 ! ! D31 D(8,4,5,6) 179.896 estimate D2E/DX2 ! ! D32 D(8,4,5,9) 0.0 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.216 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.9678 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.6804 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.0714 estimate D2E/DX2 ! ! D37 D(12,11,14,2) -123.012 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 115.3978 estimate D2E/DX2 ! ! D39 D(12,11,14,16) -1.5647 estimate D2E/DX2 ! ! D40 D(13,11,14,2) 105.1563 estimate D2E/DX2 ! ! D41 D(13,11,14,15) -16.434 estimate D2E/DX2 ! ! D42 D(13,11,14,16) -133.3965 estimate D2E/DX2 ! ! D43 D(17,11,14,2) -8.8153 estimate D2E/DX2 ! ! D44 D(17,11,14,15) -130.4056 estimate D2E/DX2 ! ! D45 D(17,11,14,16) 112.6319 estimate D2E/DX2 ! ! D46 D(12,11,17,1) 123.012 estimate D2E/DX2 ! ! D47 D(12,11,17,18) -115.3978 estimate D2E/DX2 ! ! D48 D(12,11,17,19) 1.5647 estimate D2E/DX2 ! ! D49 D(13,11,17,1) -105.1563 estimate D2E/DX2 ! ! D50 D(13,11,17,18) 16.434 estimate D2E/DX2 ! ! D51 D(13,11,17,19) 133.3965 estimate D2E/DX2 ! ! D52 D(14,11,17,1) 8.8153 estimate D2E/DX2 ! ! D53 D(14,11,17,18) 130.4056 estimate D2E/DX2 ! ! D54 D(14,11,17,19) -112.6319 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739371 -0.709781 -0.135752 2 6 0 0.739373 0.709779 -0.135748 3 6 0 1.943585 1.409215 -0.167206 4 6 0 3.151984 0.697836 -0.194183 5 6 0 3.151981 -0.697847 -0.194187 6 6 0 1.943580 -1.409221 -0.167213 7 1 0 1.949119 2.497612 -0.166798 8 1 0 4.095317 1.242437 -0.213526 9 1 0 4.095312 -1.242451 -0.213532 10 1 0 1.949109 -2.497618 -0.166812 11 16 0 -1.745240 0.000003 0.160230 12 8 0 -2.723390 0.000008 -0.905499 13 8 0 -2.205891 0.000000 1.530922 14 6 0 -0.606981 1.347366 -0.078659 15 1 0 -0.669663 2.101234 0.733036 16 1 0 -0.824628 1.924676 -1.001158 17 6 0 -0.606986 -1.347363 -0.078666 18 1 0 -0.669671 -2.101236 0.733025 19 1 0 -0.824635 -1.924668 -1.001168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419560 0.000000 3 C 2.437471 1.392956 0.000000 4 C 2.793833 2.413347 1.402503 0.000000 5 C 2.413347 2.793833 2.429127 1.395684 0.000000 6 C 1.392956 2.437471 2.818436 2.429127 1.402503 7 H 3.428093 2.158887 1.088411 2.164908 3.414467 8 H 3.883243 3.398842 2.158682 1.089422 2.157536 9 H 3.398842 3.883243 3.415173 2.157536 1.089422 10 H 2.158887 3.428093 3.906837 3.414467 2.164908 11 S 2.600901 2.600901 3.962389 4.959373 4.959373 12 O 3.617599 3.617599 4.930680 5.959274 5.959274 13 O 3.457768 3.457768 4.699753 5.671842 5.671842 14 C 2.459223 1.490787 2.552852 3.816418 4.280892 15 H 3.262204 2.162480 2.849280 4.175434 4.826962 16 H 3.183612 2.161252 2.936696 4.239078 4.831382 17 C 1.490787 2.459223 3.756591 4.280892 3.816418 18 H 2.162480 3.262204 4.467974 4.826962 4.175434 19 H 2.161252 3.183612 4.412857 4.831382 4.239078 6 7 8 9 10 6 C 0.000000 7 H 3.906837 0.000000 8 H 3.415173 2.486728 0.000000 9 H 2.158682 4.312355 2.484888 0.000000 10 H 1.088411 4.995230 4.312355 2.486728 0.000000 11 S 3.962389 4.471385 5.982929 5.982929 4.471385 12 O 4.930680 5.349396 6.965430 6.965430 5.349396 13 O 4.699753 5.136577 6.655221 6.655221 5.136577 14 C 3.756591 2.804368 4.705401 5.370000 4.617929 15 H 4.467974 2.797291 4.933411 5.897560 5.368160 16 H 4.412858 2.952640 5.029083 5.903970 5.286439 17 C 2.552852 4.617929 5.370000 4.705401 2.804368 18 H 2.849280 5.368160 5.897560 4.933411 2.797291 19 H 2.936696 5.286439 5.903970 5.029083 2.952640 11 12 13 14 15 11 S 0.000000 12 O 1.446567 0.000000 13 O 1.446028 2.490774 0.000000 14 C 1.779912 2.641633 2.638685 0.000000 15 H 2.429022 3.364186 2.722463 1.109547 0.000000 16 H 2.429138 2.705327 3.467520 1.109803 1.750033 17 C 1.779912 2.641633 2.638685 2.694729 3.543390 18 H 2.429022 3.364186 2.722463 3.543390 4.202470 19 H 2.429138 2.705327 3.467520 3.406553 4.386270 16 17 18 19 16 H 0.000000 17 C 3.406553 0.000000 18 H 4.386270 1.109547 0.000000 19 H 3.849344 1.109803 1.750033 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113085 0.691186 -0.709780 2 6 0 -0.113085 0.691186 0.709780 3 6 0 -0.117662 1.895799 1.409218 4 6 0 -0.117662 3.104499 0.697842 5 6 0 -0.117662 3.104499 -0.697842 6 6 0 -0.117662 1.895799 -1.409218 7 1 0 -0.117134 1.901320 2.497615 8 1 0 -0.115949 4.048028 1.242444 9 1 0 -0.115949 4.048028 -1.242444 10 1 0 -0.117134 1.901320 -2.497615 11 16 0 0.127371 -1.799412 0.000000 12 8 0 -0.959922 -2.753535 0.000000 13 8 0 1.487441 -2.290540 0.000000 14 6 0 -0.086059 -0.656108 1.347365 15 1 0 0.724033 -0.736891 2.101235 16 1 0 -1.013187 -0.853114 1.924672 17 6 0 -0.086059 -0.656108 -1.347365 18 1 0 0.724033 -0.736891 -2.101235 19 1 0 -1.013187 -0.853114 -1.924672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5253375 0.6779182 0.6020107 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 341.0745585537 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902643. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=1.14D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101293236971 A.U. after 19 cycles NFock= 18 Conv=0.91D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17816 -1.11922 -1.04497 -1.03177 -0.99788 Alpha occ. eigenvalues -- -0.91440 -0.89285 -0.79292 -0.76031 -0.72274 Alpha occ. eigenvalues -- -0.64531 -0.59895 -0.59820 -0.59199 -0.55731 Alpha occ. eigenvalues -- -0.54750 -0.53888 -0.53343 -0.52510 -0.52095 Alpha occ. eigenvalues -- -0.48033 -0.47585 -0.45911 -0.43311 -0.42822 Alpha occ. eigenvalues -- -0.42115 -0.40662 -0.37270 -0.36090 Alpha virt. eigenvalues -- -0.00746 -0.00734 0.02404 0.07702 0.09686 Alpha virt. eigenvalues -- 0.10722 0.12221 0.13323 0.13918 0.14561 Alpha virt. eigenvalues -- 0.15945 0.16296 0.16485 0.16981 0.17218 Alpha virt. eigenvalues -- 0.17744 0.18805 0.19801 0.20417 0.20677 Alpha virt. eigenvalues -- 0.20958 0.21165 0.21506 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32963 0.34535 0.36208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957371 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957371 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169272 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137201 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137201 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169272 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.842492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848870 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848870 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842492 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.556303 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.925356 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.921632 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.796385 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.773564 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.773199 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.796385 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.773564 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.773199 Mulliken charges: 1 1 C 0.042629 2 C 0.042629 3 C -0.169272 4 C -0.137201 5 C -0.137201 6 C -0.169272 7 H 0.157508 8 H 0.151130 9 H 0.151130 10 H 0.157508 11 S 2.443697 12 O -0.925356 13 O -0.921632 14 C -0.796385 15 H 0.226436 16 H 0.226801 17 C -0.796385 18 H 0.226436 19 H 0.226801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042629 2 C 0.042629 3 C -0.011764 4 C 0.013929 5 C 0.013929 6 C -0.011764 11 S 2.443697 12 O -0.925356 13 O -0.921632 14 C -0.343148 17 C -0.343148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9053 Y= 4.8659 Z= 0.0000 Tot= 4.9493 N-N= 3.410745585537D+02 E-N=-6.099903577552D+02 KE=-3.445965895887D+01 Symmetry A' KE=-2.211231413842D+01 Symmetry A" KE=-1.234734482045D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020471 0.000000901 0.000152845 2 6 0.000020471 -0.000000902 0.000152845 3 6 0.000016761 -0.000001120 -0.000041125 4 6 0.000011903 0.000000202 -0.000247209 5 6 0.000011903 -0.000000201 -0.000247209 6 6 0.000016761 0.000001120 -0.000041125 7 1 0.000001335 -0.000000134 -0.000003639 8 1 0.000000673 -0.000000013 -0.000034619 9 1 0.000000673 0.000000013 -0.000034619 10 1 0.000001335 0.000000134 -0.000003639 11 16 -0.000038074 0.000000000 0.000036965 12 8 0.000360886 0.000000000 -0.000329918 13 8 -0.000509838 0.000000001 -0.000145291 14 6 0.000033698 0.000009783 0.000313873 15 1 0.000005344 -0.000014810 0.000041169 16 1 0.000003327 0.000019371 0.000037826 17 6 0.000033698 -0.000009785 0.000313873 18 1 0.000005344 0.000014809 0.000041170 19 1 0.000003327 -0.000019372 0.000037826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509838 RMS 0.000126103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462281 RMS 0.000150294 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00709 0.01197 0.01426 0.01623 0.02083 Eigenvalues --- 0.02100 0.02104 0.02119 0.02136 0.02141 Eigenvalues --- 0.03183 0.04794 0.05814 0.05990 0.06491 Eigenvalues --- 0.08062 0.08543 0.08583 0.09146 0.09368 Eigenvalues --- 0.10584 0.13442 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22539 0.23211 0.23981 Eigenvalues --- 0.24630 0.27309 0.27413 0.32079 0.32621 Eigenvalues --- 0.32621 0.32648 0.32648 0.33046 0.34879 Eigenvalues --- 0.34879 0.34997 0.34997 0.38682 0.41785 Eigenvalues --- 0.44087 0.45682 0.46130 0.46684 0.97489 Eigenvalues --- 0.97735 RFO step: Lambda=-1.51090308D-04 EMin= 7.09212220D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01933280 RMS(Int)= 0.00019932 Iteration 2 RMS(Cart)= 0.00025669 RMS(Int)= 0.00002241 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002241 ClnCor: largest displacement from symmetrization is 7.05D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68258 0.00001 0.00000 -0.00001 0.00000 2.68258 R2 2.63231 0.00003 0.00000 0.00010 0.00009 2.63240 R3 2.81718 0.00006 0.00000 0.00012 0.00013 2.81731 R4 2.63231 0.00003 0.00000 0.00010 0.00009 2.63240 R5 2.81718 0.00006 0.00000 0.00012 0.00013 2.81731 R6 2.65035 0.00002 0.00000 0.00001 0.00001 2.65036 R7 2.05680 0.00000 0.00000 0.00000 0.00000 2.05680 R8 2.63746 0.00000 0.00000 -0.00005 -0.00005 2.63741 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05871 R10 2.65035 0.00002 0.00000 0.00001 0.00001 2.65036 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05871 R12 2.05680 0.00000 0.00000 0.00000 0.00000 2.05680 R13 2.73362 0.00000 0.00000 0.00000 0.00000 2.73361 R14 2.73260 0.00002 0.00000 0.00003 0.00003 2.73262 R15 3.36355 0.00003 0.00000 0.00022 0.00021 3.36375 R16 3.36355 0.00003 0.00000 0.00022 0.00021 3.36375 R17 2.09674 0.00002 0.00000 0.00006 0.00006 2.09680 R18 2.09722 -0.00002 0.00000 -0.00007 -0.00007 2.09716 R19 2.09674 0.00002 0.00000 0.00006 0.00006 2.09680 R20 2.09722 -0.00002 0.00000 -0.00007 -0.00007 2.09716 A1 2.09685 -0.00001 0.00000 -0.00010 -0.00010 2.09675 A2 2.01272 -0.00004 0.00000 0.00047 0.00041 2.01314 A3 2.17348 0.00005 0.00000 -0.00023 -0.00021 2.17327 A4 2.09685 -0.00001 0.00000 -0.00010 -0.00010 2.09675 A5 2.01272 -0.00004 0.00000 0.00047 0.00041 2.01314 A6 2.17348 0.00005 0.00000 -0.00023 -0.00021 2.17327 A7 2.08358 0.00001 0.00000 0.00018 0.00017 2.08374 A8 2.10192 -0.00001 0.00000 -0.00007 -0.00008 2.10185 A9 2.09768 -0.00001 0.00000 -0.00008 -0.00009 2.09759 A10 2.10275 0.00000 0.00000 -0.00007 -0.00007 2.10268 A11 2.08615 0.00000 0.00000 0.00004 0.00004 2.08619 A12 2.09428 0.00000 0.00000 0.00003 0.00003 2.09431 A13 2.10275 0.00000 0.00000 -0.00007 -0.00007 2.10268 A14 2.09428 0.00000 0.00000 0.00003 0.00003 2.09431 A15 2.08615 0.00000 0.00000 0.00004 0.00004 2.08619 A16 2.08358 0.00001 0.00000 0.00018 0.00017 2.08374 A17 2.10192 -0.00001 0.00000 -0.00007 -0.00008 2.10185 A18 2.09768 -0.00001 0.00000 -0.00008 -0.00009 2.09759 A19 2.07480 -0.00003 0.00000 -0.00031 -0.00033 2.07447 A20 1.91085 -0.00011 0.00000 -0.00212 -0.00208 1.90877 A21 1.91085 -0.00011 0.00000 -0.00212 -0.00208 1.90877 A22 1.90810 0.00016 0.00000 0.00190 0.00193 1.91003 A23 1.90810 0.00016 0.00000 0.00190 0.00193 1.91003 A24 1.71737 -0.00009 0.00000 0.00099 0.00086 1.71823 A25 1.83272 0.00011 0.00000 0.00175 0.00165 1.83437 A26 1.94940 0.00018 0.00000 0.00333 0.00335 1.95275 A27 1.94739 -0.00025 0.00000 -0.00412 -0.00409 1.94331 A28 1.96060 0.00008 0.00000 0.00290 0.00292 1.96352 A29 1.96051 -0.00015 0.00000 -0.00367 -0.00365 1.95686 A30 1.81684 0.00002 0.00000 -0.00029 -0.00030 1.81655 A31 1.83272 0.00011 0.00000 0.00175 0.00165 1.83437 A32 1.94940 0.00018 0.00000 0.00333 0.00335 1.95275 A33 1.94739 -0.00025 0.00000 -0.00412 -0.00409 1.94331 A34 1.96060 0.00008 0.00000 0.00290 0.00292 1.96352 A35 1.96051 -0.00015 0.00000 -0.00367 -0.00365 1.95686 A36 1.81684 0.00002 0.00000 -0.00029 -0.00030 1.81655 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12534 -0.00020 0.00000 -0.00967 -0.00967 -3.13501 D3 3.12534 0.00020 0.00000 0.00967 0.00967 3.13501 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00376 -0.00012 0.00000 -0.00558 -0.00559 -0.00183 D6 3.14101 0.00005 0.00000 0.00285 0.00285 -3.13933 D7 -3.12000 -0.00034 0.00000 -0.01621 -0.01620 -3.13620 D8 0.01725 -0.00016 0.00000 -0.00777 -0.00777 0.00948 D9 -0.11101 0.00019 0.00000 0.01819 0.01819 -0.09282 D10 -2.24047 -0.00008 0.00000 0.01166 0.01167 -2.22880 D11 2.01721 -0.00006 0.00000 0.01253 0.01252 2.02973 D12 3.01352 0.00040 0.00000 0.02834 0.02835 3.04187 D13 0.88406 0.00012 0.00000 0.02182 0.02183 0.90589 D14 -1.14145 0.00015 0.00000 0.02269 0.02268 -1.11877 D15 -0.00376 0.00012 0.00000 0.00558 0.00559 0.00183 D16 -3.14101 -0.00005 0.00000 -0.00285 -0.00285 3.13933 D17 3.12000 0.00034 0.00000 0.01621 0.01620 3.13620 D18 -0.01725 0.00016 0.00000 0.00777 0.00777 -0.00948 D19 0.11101 -0.00019 0.00000 -0.01819 -0.01819 0.09282 D20 2.24047 0.00008 0.00000 -0.01166 -0.01167 2.22880 D21 -2.01721 0.00006 0.00000 -0.01253 -0.01252 -2.02973 D22 -3.01352 -0.00040 0.00000 -0.02834 -0.02835 -3.04187 D23 -0.88406 -0.00012 0.00000 -0.02182 -0.02183 -0.90589 D24 1.14145 -0.00015 0.00000 -0.02269 -0.02268 1.11877 D25 0.00377 -0.00013 0.00000 -0.00560 -0.00561 -0.00183 D26 -3.13601 -0.00012 0.00000 -0.00567 -0.00567 3.14150 D27 3.14103 0.00005 0.00000 0.00281 0.00281 -3.13935 D28 0.00125 0.00006 0.00000 0.00274 0.00274 0.00399 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13978 0.00000 0.00000 -0.00006 -0.00006 -3.13984 D31 3.13978 0.00000 0.00000 0.00006 0.00006 3.13984 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00377 0.00013 0.00000 0.00560 0.00561 0.00183 D34 -3.14103 -0.00005 0.00000 -0.00281 -0.00281 3.13935 D35 3.13601 0.00012 0.00000 0.00567 0.00567 -3.14150 D36 -0.00125 -0.00006 0.00000 -0.00274 -0.00274 -0.00399 D37 -2.14696 0.00046 0.00000 0.02782 0.02784 -2.11913 D38 2.01407 0.00012 0.00000 0.02097 0.02099 2.03506 D39 -0.02731 0.00014 0.00000 0.02186 0.02186 -0.00545 D40 1.83532 0.00046 0.00000 0.02840 0.02839 1.86372 D41 -0.28683 0.00012 0.00000 0.02155 0.02155 -0.26528 D42 -2.32821 0.00014 0.00000 0.02244 0.02242 -2.30579 D43 -0.15386 0.00027 0.00000 0.02525 0.02525 -0.12860 D44 -2.27601 -0.00007 0.00000 0.01840 0.01840 -2.25760 D45 1.96580 -0.00005 0.00000 0.01928 0.01928 1.98507 D46 2.14696 -0.00046 0.00000 -0.02782 -0.02784 2.11913 D47 -2.01407 -0.00012 0.00000 -0.02097 -0.02099 -2.03506 D48 0.02731 -0.00014 0.00000 -0.02186 -0.02186 0.00545 D49 -1.83532 -0.00046 0.00000 -0.02840 -0.02839 -1.86372 D50 0.28683 -0.00012 0.00000 -0.02155 -0.02155 0.26528 D51 2.32821 -0.00014 0.00000 -0.02244 -0.02242 2.30579 D52 0.15386 -0.00027 0.00000 -0.02525 -0.02525 0.12860 D53 2.27601 0.00007 0.00000 -0.01840 -0.01840 2.25760 D54 -1.96580 0.00005 0.00000 -0.01928 -0.01928 -1.98507 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.086919 0.001800 NO RMS Displacement 0.019329 0.001200 NO Predicted change in Energy=-7.688141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740624 -0.709781 -0.119025 2 6 0 0.740626 0.709779 -0.119022 3 6 0 1.944593 1.409125 -0.161984 4 6 0 3.152494 0.697824 -0.207327 5 6 0 3.152492 -0.697835 -0.207331 6 6 0 1.944588 -1.409132 -0.161992 7 1 0 1.950057 2.497520 -0.164300 8 1 0 4.095408 1.242453 -0.241065 9 1 0 4.095404 -1.242467 -0.241072 10 1 0 1.950048 -2.497526 -0.164314 11 16 0 -1.749364 0.000003 0.145673 12 8 0 -2.694694 0.000008 -0.949273 13 8 0 -2.251887 0.000000 1.501589 14 6 0 -0.605536 1.347951 -0.062105 15 1 0 -0.675274 2.094031 0.756228 16 1 0 -0.813551 1.934677 -0.980834 17 6 0 -0.605541 -1.347948 -0.062112 18 1 0 -0.675282 -2.094032 0.756217 19 1 0 -0.813559 -1.934669 -0.980845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419561 0.000000 3 C 2.437448 1.393006 0.000000 4 C 2.793970 2.413514 1.402509 0.000000 5 C 2.413514 2.793970 2.429065 1.395659 0.000000 6 C 1.393006 2.437448 2.818257 2.429065 1.402509 7 H 3.428055 2.158886 1.088411 2.164858 3.414380 8 H 3.883387 3.399000 2.158713 1.089424 2.157532 9 H 3.399000 3.883387 3.415140 2.157532 1.089424 10 H 2.158886 3.428055 3.906656 3.414380 2.164858 11 S 2.602671 2.602671 3.965551 4.963847 4.963847 12 O 3.604791 3.604791 4.912068 5.935237 5.935237 13 O 3.476391 3.476391 4.729011 5.710927 5.710927 14 C 2.459603 1.490857 2.552817 3.816614 4.281250 15 H 3.260705 2.164945 2.859355 4.186841 4.834744 16 H 3.186116 2.158371 2.924736 4.225830 4.822647 17 C 1.490857 2.459603 3.756942 4.281250 3.816614 18 H 2.164945 3.260705 4.469782 4.834744 4.186841 19 H 2.158371 3.186116 4.411223 4.822647 4.225830 6 7 8 9 10 6 C 0.000000 7 H 3.906656 0.000000 8 H 3.415140 2.486688 0.000000 9 H 2.158713 4.312297 2.484919 0.000000 10 H 1.088411 4.995046 4.312297 2.486688 0.000000 11 S 3.965551 4.474303 5.987872 5.987872 4.474303 12 O 4.912068 5.331741 6.939071 6.939071 5.331741 13 O 4.729011 5.164216 6.698409 6.698409 5.164216 14 C 3.756942 2.804105 4.705532 5.370393 4.618349 15 H 4.469782 2.811146 4.947645 5.906453 5.368622 16 H 4.411223 2.936163 5.012416 5.894008 5.286645 17 C 2.552817 4.618349 5.370393 4.705532 2.804105 18 H 2.859355 5.368622 5.906453 4.947645 2.811146 19 H 2.924736 5.286645 5.894008 5.012416 2.936163 11 12 13 14 15 11 S 0.000000 12 O 1.446566 0.000000 13 O 1.446042 2.490542 0.000000 14 C 1.780022 2.639811 2.640564 0.000000 15 H 2.431337 3.372198 2.725112 1.109579 0.000000 16 H 2.426464 2.698637 3.460377 1.109767 1.749828 17 C 1.780022 2.639811 2.640564 2.695900 3.538610 18 H 2.431337 3.372198 2.725112 3.538610 4.188063 19 H 2.426464 2.698637 3.460377 3.415106 4.389415 16 17 18 19 16 H 0.000000 17 C 3.415106 0.000000 18 H 4.389415 1.109579 0.000000 19 H 3.869346 1.109767 1.749828 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055360 0.697279 -0.709780 2 6 0 -0.055360 0.697279 0.709780 3 6 0 -0.009924 1.901154 1.409128 4 6 0 0.033430 3.109130 0.697830 5 6 0 0.033430 3.109130 -0.697830 6 6 0 -0.009924 1.901154 -1.409128 7 1 0 -0.011836 1.906772 2.497523 8 1 0 0.068923 4.051978 1.242460 9 1 0 0.068923 4.051978 -1.242460 10 1 0 -0.011836 1.906772 -2.497523 11 16 0 0.026038 -1.805416 0.000000 12 8 0 -1.135279 -2.667910 0.000000 13 8 0 1.341455 -2.406012 0.000000 14 6 0 -0.097309 -0.649433 1.347950 15 1 0 0.713704 -0.778992 2.094031 16 1 0 -1.028820 -0.789521 1.934673 17 6 0 -0.097309 -0.649433 -1.347950 18 1 0 0.713704 -0.778992 -2.094031 19 1 0 -1.028820 -0.789521 -1.934673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5265794 0.6769366 0.6010983 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 341.0156308554 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Chelatropic Xyl - one convergance\Product OPT TO MIN PM6 C 3-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999603 0.000000 0.000000 0.028178 Ang= 3.23 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902643. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=2.76D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101412220056 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071279 0.000032907 0.000253632 2 6 -0.000071279 -0.000032908 0.000253632 3 6 -0.000028119 -0.000003323 -0.000538081 4 6 -0.000004296 0.000019786 0.000076653 5 6 -0.000004296 -0.000019786 0.000076652 6 6 -0.000028119 0.000003326 -0.000538081 7 1 0.000003202 0.000003236 0.000181668 8 1 -0.000003171 0.000001259 -0.000020481 9 1 -0.000003171 -0.000001259 -0.000020481 10 1 0.000003202 -0.000003237 0.000181668 11 16 0.000172145 -0.000000001 0.000369406 12 8 0.000186306 0.000000001 -0.000333947 13 8 -0.000262301 0.000000001 -0.000195862 14 6 0.000058805 -0.000135159 0.000140773 15 1 0.000111144 -0.000319589 0.000049960 16 1 -0.000114362 0.000323456 -0.000063922 17 6 0.000058806 0.000135158 0.000140774 18 1 0.000111146 0.000319588 0.000049961 19 1 -0.000114363 -0.000323456 -0.000063924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538081 RMS 0.000176777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245364 RMS 0.000089580 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.19D-04 DEPred=-7.69D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0454D-01 3.7540D-01 Trust test= 1.55D+00 RLast= 1.25D-01 DXMaxT set to 3.75D-01 ITU= 1 0 Eigenvalues --- 0.00221 0.01195 0.01439 0.01623 0.02077 Eigenvalues --- 0.02100 0.02104 0.02121 0.02136 0.02479 Eigenvalues --- 0.03177 0.05583 0.05815 0.05989 0.06467 Eigenvalues --- 0.08075 0.08556 0.08597 0.09157 0.09360 Eigenvalues --- 0.10579 0.13456 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22539 0.23240 0.24007 Eigenvalues --- 0.24644 0.27325 0.27471 0.32094 0.32621 Eigenvalues --- 0.32637 0.32648 0.32869 0.33301 0.34879 Eigenvalues --- 0.34879 0.34997 0.34997 0.38698 0.41784 Eigenvalues --- 0.44091 0.45686 0.46130 0.46688 0.97514 Eigenvalues --- 0.97759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.22240821D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.35724 -1.35724 Iteration 1 RMS(Cart)= 0.04348650 RMS(Int)= 0.00100528 Iteration 2 RMS(Cart)= 0.00124403 RMS(Int)= 0.00019236 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00019236 ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68258 -0.00007 0.00000 -0.00046 -0.00040 2.68218 R2 2.63240 -0.00002 0.00013 -0.00010 -0.00001 2.63239 R3 2.81731 -0.00011 0.00018 -0.00092 -0.00069 2.81662 R4 2.63240 -0.00002 0.00013 -0.00010 -0.00001 2.63239 R5 2.81731 -0.00011 0.00018 -0.00092 -0.00069 2.81662 R6 2.65036 -0.00001 0.00002 -0.00010 -0.00004 2.65031 R7 2.05680 0.00000 0.00000 0.00002 0.00002 2.05682 R8 2.63741 0.00002 -0.00006 0.00004 0.00005 2.63746 R9 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05871 R10 2.65036 -0.00001 0.00002 -0.00010 -0.00004 2.65031 R11 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05871 R12 2.05680 0.00000 0.00000 0.00002 0.00002 2.05682 R13 2.73361 0.00013 0.00000 0.00032 0.00032 2.73393 R14 2.73262 -0.00009 0.00003 -0.00024 -0.00020 2.73242 R15 3.36375 -0.00011 0.00028 -0.00085 -0.00067 3.36309 R16 3.36375 -0.00011 0.00028 -0.00085 -0.00067 3.36309 R17 2.09680 -0.00019 0.00008 -0.00137 -0.00129 2.09552 R18 2.09716 0.00025 -0.00009 0.00181 0.00172 2.09887 R19 2.09680 -0.00019 0.00008 -0.00137 -0.00129 2.09552 R20 2.09716 0.00025 -0.00009 0.00181 0.00172 2.09887 A1 2.09675 0.00001 -0.00013 0.00003 -0.00005 2.09671 A2 2.01314 -0.00001 0.00056 0.00069 0.00074 2.01388 A3 2.17327 -0.00001 -0.00029 -0.00073 -0.00069 2.17259 A4 2.09675 0.00001 -0.00013 0.00003 -0.00005 2.09671 A5 2.01314 -0.00001 0.00056 0.00069 0.00074 2.01388 A6 2.17327 -0.00001 -0.00029 -0.00073 -0.00069 2.17259 A7 2.08374 -0.00001 0.00023 0.00005 0.00019 2.08393 A8 2.10185 0.00000 -0.00010 -0.00005 -0.00013 2.10171 A9 2.09759 0.00001 -0.00012 0.00006 -0.00004 2.09755 A10 2.10268 -0.00001 -0.00009 -0.00008 -0.00014 2.10255 A11 2.08619 0.00000 0.00005 0.00000 0.00004 2.08623 A12 2.09431 0.00001 0.00004 0.00008 0.00010 2.09441 A13 2.10268 -0.00001 -0.00009 -0.00008 -0.00014 2.10255 A14 2.09431 0.00001 0.00004 0.00008 0.00010 2.09441 A15 2.08619 0.00000 0.00005 0.00000 0.00004 2.08623 A16 2.08374 -0.00001 0.00023 0.00005 0.00019 2.08393 A17 2.10185 0.00000 -0.00010 -0.00005 -0.00013 2.10171 A18 2.09759 0.00001 -0.00012 0.00006 -0.00004 2.09755 A19 2.07447 0.00002 -0.00045 0.00022 -0.00039 2.07408 A20 1.90877 -0.00005 -0.00283 -0.00136 -0.00393 1.90484 A21 1.90877 -0.00005 -0.00283 -0.00136 -0.00393 1.90484 A22 1.91003 0.00005 0.00262 0.00057 0.00344 1.91347 A23 1.91003 0.00005 0.00262 0.00057 0.00344 1.91347 A24 1.71823 -0.00002 0.00117 0.00161 0.00173 1.71996 A25 1.83437 0.00003 0.00224 0.00135 0.00279 1.83716 A26 1.95275 0.00002 0.00455 -0.00203 0.00274 1.95549 A27 1.94331 -0.00004 -0.00555 0.00126 -0.00404 1.93926 A28 1.96352 -0.00002 0.00396 -0.00162 0.00255 1.96607 A29 1.95686 0.00000 -0.00495 0.00079 -0.00396 1.95291 A30 1.81655 0.00002 -0.00040 0.00020 -0.00030 1.81625 A31 1.83437 0.00003 0.00224 0.00135 0.00279 1.83716 A32 1.95275 0.00002 0.00455 -0.00203 0.00274 1.95549 A33 1.94331 -0.00004 -0.00555 0.00126 -0.00404 1.93926 A34 1.96352 -0.00002 0.00396 -0.00162 0.00255 1.96607 A35 1.95686 0.00000 -0.00495 0.00079 -0.00396 1.95291 A36 1.81655 0.00002 -0.00040 0.00020 -0.00030 1.81625 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13501 -0.00005 -0.01313 0.00125 -0.01188 3.13630 D3 3.13501 0.00005 0.01313 -0.00125 0.01188 -3.13630 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00183 0.00004 -0.00758 0.00670 -0.00089 -0.00271 D6 -3.13933 -0.00007 0.00386 -0.00940 -0.00554 3.13832 D7 -3.13620 -0.00001 -0.02199 0.00807 -0.01391 3.13308 D8 0.00948 -0.00012 -0.01055 -0.00803 -0.01856 -0.00908 D9 -0.09282 0.00008 0.02469 0.02280 0.04753 -0.04529 D10 -2.22880 0.00008 0.01584 0.02508 0.04100 -2.18779 D11 2.02973 0.00007 0.01700 0.02531 0.04223 2.07197 D12 3.04187 0.00013 0.03848 0.02149 0.05999 3.10186 D13 0.90589 0.00013 0.02963 0.02377 0.05347 0.95935 D14 -1.11877 0.00012 0.03078 0.02400 0.05470 -1.06407 D15 0.00183 -0.00004 0.00758 -0.00670 0.00089 0.00271 D16 3.13933 0.00007 -0.00386 0.00940 0.00554 -3.13832 D17 3.13620 0.00001 0.02199 -0.00807 0.01391 -3.13308 D18 -0.00948 0.00012 0.01055 0.00803 0.01856 0.00908 D19 0.09282 -0.00008 -0.02469 -0.02280 -0.04753 0.04529 D20 2.22880 -0.00008 -0.01584 -0.02508 -0.04100 2.18779 D21 -2.02973 -0.00007 -0.01700 -0.02531 -0.04223 -2.07197 D22 -3.04187 -0.00013 -0.03848 -0.02149 -0.05999 -3.10186 D23 -0.90589 -0.00013 -0.02963 -0.02377 -0.05347 -0.95935 D24 1.11877 -0.00012 -0.03078 -0.02400 -0.05470 1.06407 D25 -0.00183 0.00004 -0.00761 0.00672 -0.00089 -0.00272 D26 3.14150 0.00003 -0.00769 0.00672 -0.00097 3.14053 D27 -3.13935 -0.00007 0.00381 -0.00933 -0.00553 3.13831 D28 0.00399 -0.00007 0.00372 -0.00933 -0.00561 -0.00162 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13984 0.00000 -0.00009 0.00000 -0.00009 -3.13993 D31 3.13984 0.00000 0.00009 0.00000 0.00009 3.13993 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00183 -0.00004 0.00761 -0.00672 0.00089 0.00272 D34 3.13935 0.00007 -0.00381 0.00933 0.00553 -3.13831 D35 -3.14150 -0.00003 0.00769 -0.00672 0.00097 -3.14053 D36 -0.00399 0.00007 -0.00372 0.00933 0.00561 0.00162 D37 -2.11913 0.00019 0.03778 0.03281 0.07069 -2.04844 D38 2.03506 0.00017 0.02849 0.03535 0.06399 2.09905 D39 -0.00545 0.00017 0.02967 0.03565 0.06534 0.05989 D40 1.86372 0.00018 0.03854 0.03314 0.07160 1.93531 D41 -0.26528 0.00015 0.02924 0.03569 0.06490 -0.20038 D42 -2.30579 0.00015 0.03043 0.03598 0.06625 -2.23954 D43 -0.12860 0.00011 0.03427 0.03160 0.06588 -0.06273 D44 -2.25760 0.00009 0.02498 0.03414 0.05918 -2.19842 D45 1.98507 0.00008 0.02616 0.03443 0.06052 2.04560 D46 2.11913 -0.00019 -0.03778 -0.03281 -0.07069 2.04844 D47 -2.03506 -0.00017 -0.02849 -0.03535 -0.06399 -2.09905 D48 0.00545 -0.00017 -0.02967 -0.03565 -0.06534 -0.05989 D49 -1.86372 -0.00018 -0.03854 -0.03314 -0.07160 -1.93531 D50 0.26528 -0.00015 -0.02924 -0.03569 -0.06490 0.20038 D51 2.30579 -0.00015 -0.03043 -0.03598 -0.06625 2.23954 D52 0.12860 -0.00011 -0.03427 -0.03160 -0.06588 0.06273 D53 2.25760 -0.00009 -0.02498 -0.03414 -0.05918 2.19842 D54 -1.98507 -0.00008 -0.02616 -0.03443 -0.06052 -2.04560 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.182832 0.001800 NO RMS Displacement 0.043466 0.001200 NO Predicted change in Energy=-1.222512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742449 -0.709676 -0.095245 2 6 0 0.742452 0.709673 -0.095241 3 6 0 1.945290 1.408959 -0.163307 4 6 0 3.151998 0.697838 -0.234917 5 6 0 3.151995 -0.697848 -0.234921 6 6 0 1.945285 -1.408966 -0.163315 7 1 0 1.950906 2.497362 -0.160543 8 1 0 4.093893 1.242558 -0.289234 9 1 0 4.093888 -1.242572 -0.289241 10 1 0 1.950897 -2.497368 -0.160557 11 16 0 -1.755385 0.000003 0.110673 12 8 0 -2.624854 0.000008 -1.045641 13 8 0 -2.348637 0.000001 1.429301 14 6 0 -0.602341 1.348689 -0.026280 15 1 0 -0.680238 2.064374 0.817156 16 1 0 -0.796676 1.969941 -0.926214 17 6 0 -0.602346 -1.348687 -0.026287 18 1 0 -0.680246 -2.064376 0.817144 19 1 0 -0.796683 -1.969933 -0.926224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419349 0.000000 3 C 2.437227 1.393002 0.000000 4 C 2.794017 2.413621 1.402485 0.000000 5 C 2.413621 2.794017 2.428972 1.395686 0.000000 6 C 1.393002 2.437227 2.817925 2.428972 1.402485 7 H 3.427787 2.158809 1.088421 2.164819 3.414310 8 H 3.883430 3.399082 2.158713 1.089420 2.157614 9 H 3.399082 3.883430 3.415106 2.157614 1.089420 10 H 2.158809 3.427787 3.906332 3.414310 2.164819 11 S 2.604846 2.604846 3.969285 4.968784 4.968784 12 O 3.570103 3.570103 4.863114 5.875054 5.875054 13 O 3.518905 3.518905 4.791594 5.789092 5.789092 14 C 2.459691 1.490491 2.552026 3.816045 4.280992 15 H 3.248363 2.166040 2.878242 4.202418 4.839706 16 H 3.199962 2.155853 2.900880 4.205730 4.815287 17 C 1.490491 2.459691 3.756839 4.280992 3.816045 18 H 2.166040 3.248363 4.463046 4.839706 4.202418 19 H 2.155853 3.199962 4.417847 4.815287 4.205730 6 7 8 9 10 6 C 0.000000 7 H 3.906332 0.000000 8 H 3.415106 2.486662 0.000000 9 H 2.158713 4.312313 2.485131 0.000000 10 H 1.088421 4.994730 4.312313 2.486662 0.000000 11 S 3.969285 4.477383 5.993156 5.993156 4.477383 12 O 4.863114 5.287510 6.874420 6.874420 5.287510 13 O 4.791594 5.220200 6.782589 6.782589 5.220200 14 C 3.756839 2.802954 4.704788 5.370136 4.618356 15 H 4.463046 2.840122 4.969085 5.912046 5.356145 16 H 4.417847 2.900626 4.985227 5.885881 5.300211 17 C 2.552026 4.618356 5.370136 4.704788 2.802954 18 H 2.878242 5.356145 5.912046 4.969085 2.840122 19 H 2.900880 5.300211 5.885881 4.985227 2.900626 11 12 13 14 15 11 S 0.000000 12 O 1.446734 0.000000 13 O 1.445935 2.490308 0.000000 14 C 1.779668 2.636019 2.643336 0.000000 15 H 2.432424 3.393104 2.723952 1.108899 0.000000 16 H 2.423822 2.690193 3.440595 1.110676 1.749803 17 C 1.779668 2.636019 2.643336 2.697376 3.516596 18 H 2.432424 3.393104 2.723952 3.516596 4.128750 19 H 2.423822 2.690193 3.440595 3.443968 4.396426 16 17 18 19 16 H 0.000000 17 C 3.443968 0.000000 18 H 4.396426 1.108899 0.000000 19 H 3.939874 1.110676 1.749803 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017676 0.698705 -0.709675 2 6 0 -0.017676 0.698705 0.709675 3 6 0 -0.001164 1.903354 1.408962 4 6 0 0.012090 3.112113 0.697843 5 6 0 0.012090 3.112113 -0.697843 6 6 0 -0.001164 1.903354 -1.408962 7 1 0 0.001985 1.908760 2.497365 8 1 0 0.024005 4.055497 1.242565 9 1 0 0.024005 4.055497 -1.242565 10 1 0 0.001985 1.908760 -2.497365 11 16 0 0.012439 -1.807423 0.000000 12 8 0 -1.202042 -2.593600 0.000000 13 8 0 1.286182 -2.491751 0.000000 14 6 0 -0.043262 -0.647613 1.348688 15 1 0 0.792625 -0.784510 2.064375 16 1 0 -0.954616 -0.778313 1.969937 17 6 0 -0.043262 -0.647613 -1.348688 18 1 0 0.792625 -0.784510 -2.064375 19 1 0 -0.954616 -0.778313 -1.969937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5280955 0.6758483 0.6000672 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9616401699 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Chelatropic Xyl - one convergance\Product OPT TO MIN PM6 C 3-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 0.004107 Ang= 0.47 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902643. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=4.94D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101565286229 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053377 0.000096691 0.000048685 2 6 -0.000053377 -0.000096691 0.000048684 3 6 0.000101608 0.000051138 0.000058916 4 6 -0.000017129 0.000019882 0.000147704 5 6 -0.000017129 -0.000019883 0.000147704 6 6 0.000101607 -0.000051138 0.000058915 7 1 -0.000002718 0.000006336 -0.000074043 8 1 -0.000004807 -0.000004174 -0.000033429 9 1 -0.000004807 0.000004174 -0.000033429 10 1 -0.000002718 -0.000006335 -0.000074043 11 16 0.000154173 0.000000000 -0.000005106 12 8 -0.000152459 0.000000001 -0.000134750 13 8 0.000165470 0.000000000 0.000002760 14 6 -0.000115223 0.000013150 -0.000514598 15 1 0.000180058 -0.000308385 0.000292411 16 1 -0.000172003 0.000386746 0.000142903 17 6 -0.000115223 -0.000013147 -0.000514598 18 1 0.000180059 0.000308383 0.000292412 19 1 -0.000172005 -0.000386746 0.000142901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514598 RMS 0.000167262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308034 RMS 0.000119801 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.53D-04 DEPred=-1.22D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 6.3135D-01 9.9165D-01 Trust test= 1.25D+00 RLast= 3.31D-01 DXMaxT set to 6.31D-01 ITU= 1 1 0 Eigenvalues --- 0.00139 0.01192 0.01489 0.01623 0.02079 Eigenvalues --- 0.02100 0.02104 0.02136 0.02165 0.02476 Eigenvalues --- 0.03170 0.05811 0.05986 0.06294 0.06965 Eigenvalues --- 0.08099 0.08580 0.08620 0.09179 0.09347 Eigenvalues --- 0.10818 0.13483 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23322 0.24049 Eigenvalues --- 0.24651 0.27356 0.27492 0.32120 0.32621 Eigenvalues --- 0.32647 0.32648 0.32872 0.33303 0.34879 Eigenvalues --- 0.34880 0.34997 0.34997 0.38709 0.41784 Eigenvalues --- 0.44096 0.45686 0.46130 0.46694 0.97527 Eigenvalues --- 0.97761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-7.17431566D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47447 -0.74512 0.27064 Iteration 1 RMS(Cart)= 0.02407363 RMS(Int)= 0.00030404 Iteration 2 RMS(Cart)= 0.00036686 RMS(Int)= 0.00009508 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009508 ClnCor: largest displacement from symmetrization is 2.75D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68218 0.00003 -0.00019 0.00028 0.00010 2.68228 R2 2.63239 0.00009 -0.00003 0.00036 0.00031 2.63270 R3 2.81662 0.00005 -0.00036 0.00053 0.00019 2.81681 R4 2.63239 0.00009 -0.00003 0.00036 0.00031 2.63270 R5 2.81662 0.00005 -0.00036 0.00053 0.00019 2.81681 R6 2.65031 -0.00002 -0.00002 -0.00005 -0.00006 2.65026 R7 2.05682 0.00001 0.00001 0.00002 0.00003 2.05685 R8 2.63746 0.00002 0.00004 -0.00001 0.00007 2.63754 R9 2.05871 0.00000 0.00000 -0.00001 -0.00002 2.05869 R10 2.65031 -0.00002 -0.00002 -0.00005 -0.00006 2.65026 R11 2.05871 0.00000 0.00000 -0.00001 -0.00002 2.05869 R12 2.05682 0.00001 0.00001 0.00002 0.00003 2.05685 R13 2.73393 0.00020 0.00015 0.00020 0.00035 2.73428 R14 2.73242 -0.00007 -0.00010 -0.00002 -0.00012 2.73230 R15 3.36309 -0.00005 -0.00037 0.00011 -0.00030 3.36278 R16 3.36309 -0.00005 -0.00037 0.00011 -0.00030 3.36278 R17 2.09552 0.00001 -0.00063 0.00047 -0.00016 2.09535 R18 2.09887 0.00013 0.00083 0.00002 0.00086 2.09973 R19 2.09552 0.00001 -0.00063 0.00047 -0.00016 2.09535 R20 2.09887 0.00013 0.00083 0.00002 0.00086 2.09973 A1 2.09671 -0.00001 0.00000 -0.00010 -0.00006 2.09665 A2 2.01388 0.00003 0.00024 0.00029 0.00030 2.01418 A3 2.17259 -0.00002 -0.00027 -0.00017 -0.00023 2.17235 A4 2.09671 -0.00001 0.00000 -0.00010 -0.00006 2.09665 A5 2.01388 0.00003 0.00024 0.00029 0.00030 2.01418 A6 2.17259 -0.00002 -0.00027 -0.00017 -0.00023 2.17235 A7 2.08393 -0.00001 0.00004 0.00003 0.00003 2.08396 A8 2.10171 0.00001 -0.00004 0.00002 0.00000 2.10171 A9 2.09755 0.00000 0.00000 -0.00005 -0.00002 2.09752 A10 2.10255 0.00002 -0.00005 0.00006 0.00003 2.10257 A11 2.08623 -0.00001 0.00001 0.00001 0.00001 2.08624 A12 2.09441 -0.00001 0.00004 -0.00006 -0.00003 2.09438 A13 2.10255 0.00002 -0.00005 0.00006 0.00003 2.10257 A14 2.09441 -0.00001 0.00004 -0.00006 -0.00003 2.09438 A15 2.08623 -0.00001 0.00001 0.00001 0.00001 2.08624 A16 2.08393 -0.00001 0.00004 0.00003 0.00003 2.08396 A17 2.10171 0.00001 -0.00004 0.00002 0.00000 2.10171 A18 2.09755 0.00000 0.00000 -0.00005 -0.00002 2.09752 A19 2.07408 0.00006 -0.00010 0.00020 0.00003 2.07411 A20 1.90484 0.00010 -0.00130 0.00161 0.00044 1.90528 A21 1.90484 0.00010 -0.00130 0.00161 0.00044 1.90528 A22 1.91347 -0.00019 0.00111 -0.00210 -0.00087 1.91260 A23 1.91347 -0.00019 0.00111 -0.00210 -0.00087 1.91260 A24 1.71996 0.00014 0.00059 0.00093 0.00102 1.72098 A25 1.83716 -0.00010 0.00088 -0.00013 0.00036 1.83752 A26 1.95549 -0.00019 0.00039 -0.00325 -0.00273 1.95276 A27 1.93926 0.00026 -0.00081 0.00340 0.00270 1.94196 A28 1.96607 -0.00008 0.00042 -0.00221 -0.00168 1.96439 A29 1.95291 0.00012 -0.00089 0.00214 0.00136 1.95426 A30 1.81625 -0.00001 -0.00006 0.00015 0.00003 1.81627 A31 1.83716 -0.00010 0.00088 -0.00013 0.00036 1.83752 A32 1.95549 -0.00019 0.00039 -0.00325 -0.00273 1.95276 A33 1.93926 0.00026 -0.00081 0.00340 0.00270 1.94196 A34 1.96607 -0.00008 0.00042 -0.00221 -0.00168 1.96439 A35 1.95291 0.00012 -0.00089 0.00214 0.00136 1.95426 A36 1.81625 -0.00001 -0.00006 0.00015 0.00003 1.81627 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13630 0.00013 -0.00302 0.00409 0.00107 3.13737 D3 -3.13630 -0.00013 0.00302 -0.00409 -0.00107 -3.13737 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00271 0.00002 0.00109 -0.00372 -0.00263 -0.00535 D6 3.13832 0.00001 -0.00340 0.00408 0.00069 3.13900 D7 3.13308 0.00016 -0.00221 0.00076 -0.00146 3.13162 D8 -0.00908 0.00014 -0.00670 0.00856 0.00186 -0.00722 D9 -0.04529 -0.00003 0.01763 0.01030 0.02793 -0.01736 D10 -2.18779 0.00025 0.01630 0.01500 0.03134 -2.15646 D11 2.07197 0.00021 0.01665 0.01469 0.03130 2.10326 D12 3.10186 -0.00016 0.02079 0.00601 0.02681 3.12867 D13 0.95935 0.00011 0.01946 0.01071 0.03022 0.98957 D14 -1.06407 0.00007 0.01982 0.01040 0.03018 -1.03389 D15 0.00271 -0.00002 -0.00109 0.00372 0.00263 0.00535 D16 -3.13832 -0.00001 0.00340 -0.00408 -0.00069 -3.13900 D17 -3.13308 -0.00016 0.00221 -0.00076 0.00146 -3.13162 D18 0.00908 -0.00014 0.00670 -0.00856 -0.00186 0.00722 D19 0.04529 0.00003 -0.01763 -0.01030 -0.02793 0.01736 D20 2.18779 -0.00025 -0.01630 -0.01500 -0.03134 2.15646 D21 -2.07197 -0.00021 -0.01665 -0.01469 -0.03130 -2.10326 D22 -3.10186 0.00016 -0.02079 -0.00601 -0.02681 -3.12867 D23 -0.95935 -0.00011 -0.01946 -0.01071 -0.03022 -0.98957 D24 1.06407 -0.00007 -0.01982 -0.01040 -0.03018 1.03389 D25 -0.00272 0.00002 0.00110 -0.00374 -0.00264 -0.00536 D26 3.14053 -0.00001 0.00107 -0.00548 -0.00440 3.13612 D27 3.13831 0.00001 -0.00338 0.00405 0.00067 3.13898 D28 -0.00162 -0.00002 -0.00341 0.00231 -0.00109 -0.00272 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13993 -0.00003 -0.00002 -0.00175 -0.00177 3.14149 D31 3.13993 0.00003 0.00002 0.00175 0.00177 -3.14149 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00272 -0.00002 -0.00110 0.00374 0.00264 0.00536 D34 -3.13831 -0.00001 0.00338 -0.00405 -0.00067 -3.13898 D35 -3.14053 0.00001 -0.00107 0.00548 0.00440 -3.13612 D36 0.00162 0.00002 0.00341 -0.00231 0.00109 0.00272 D37 -2.04844 -0.00024 0.02601 0.01155 0.03760 -2.01083 D38 2.09905 0.00011 0.02468 0.01694 0.04171 2.14076 D39 0.05989 0.00009 0.02508 0.01678 0.04188 0.10177 D40 1.93531 -0.00025 0.02629 0.01166 0.03790 1.97322 D41 -0.20038 0.00010 0.02496 0.01705 0.04201 -0.15837 D42 -2.23954 0.00007 0.02536 0.01689 0.04217 -2.19737 D43 -0.06273 -0.00004 0.02442 0.01425 0.03868 -0.02405 D44 -2.19842 0.00031 0.02310 0.01965 0.04278 -2.15564 D45 2.04560 0.00028 0.02350 0.01948 0.04295 2.08855 D46 2.04844 0.00024 -0.02601 -0.01155 -0.03760 2.01083 D47 -2.09905 -0.00011 -0.02468 -0.01694 -0.04171 -2.14076 D48 -0.05989 -0.00009 -0.02508 -0.01678 -0.04188 -0.10177 D49 -1.93531 0.00025 -0.02629 -0.01166 -0.03790 -1.97322 D50 0.20038 -0.00010 -0.02496 -0.01705 -0.04201 0.15837 D51 2.23954 -0.00007 -0.02536 -0.01689 -0.04217 2.19737 D52 0.06273 0.00004 -0.02442 -0.01425 -0.03868 0.02405 D53 2.19842 -0.00031 -0.02310 -0.01965 -0.04278 2.15564 D54 -2.04560 -0.00028 -0.02350 -0.01948 -0.04295 -2.08855 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.095294 0.001800 NO RMS Displacement 0.024069 0.001200 NO Predicted change in Energy=-3.476867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742927 -0.709701 -0.088546 2 6 0 0.742930 0.709699 -0.088543 3 6 0 1.945492 1.408994 -0.164321 4 6 0 3.151458 0.697857 -0.246861 5 6 0 3.151456 -0.697868 -0.246865 6 6 0 1.945487 -1.409001 -0.164328 7 1 0 1.951145 2.497413 -0.162239 8 1 0 4.092717 1.242545 -0.311381 9 1 0 4.092712 -1.242559 -0.311387 10 1 0 1.951136 -2.497420 -0.162253 11 16 0 -1.757438 0.000003 0.088258 12 8 0 -2.588670 0.000008 -1.096068 13 8 0 -2.393502 0.000001 1.386707 14 6 0 -0.601210 1.349158 -0.009542 15 1 0 -0.680034 2.040195 0.854011 16 1 0 -0.791847 1.996888 -0.891988 17 6 0 -0.601215 -1.349156 -0.009549 18 1 0 -0.680042 -2.040197 0.854000 19 1 0 -0.791855 -1.996880 -0.891998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419399 0.000000 3 C 2.437370 1.393166 0.000000 4 C 2.794155 2.413755 1.402456 0.000000 5 C 2.413755 2.794155 2.428998 1.395725 0.000000 6 C 1.393166 2.437370 2.817995 2.428998 1.402456 7 H 3.427944 2.158967 1.088436 2.164790 3.414342 8 H 3.883557 3.399214 2.158682 1.089411 2.157624 9 H 3.399214 3.883557 3.415102 2.157624 1.089411 10 H 2.158967 3.427944 3.906419 3.414342 2.164790 11 S 2.605143 2.605143 3.969980 4.969564 4.969564 12 O 3.552229 3.552229 4.838598 5.844418 5.844418 13 O 3.537971 3.537971 4.818487 5.822553 5.822553 14 C 2.460051 1.490592 2.552103 3.816154 4.281255 15 H 3.236536 2.164129 2.885967 4.206439 4.836242 16 H 3.213514 2.158222 2.892775 4.201586 4.819495 17 C 1.490592 2.460051 3.757269 4.281255 3.816154 18 H 2.164129 3.236536 4.452789 4.836242 4.206439 19 H 2.158222 3.213514 4.429736 4.819495 4.201586 6 7 8 9 10 6 C 0.000000 7 H 3.906419 0.000000 8 H 3.415102 2.486618 0.000000 9 H 2.158682 4.312302 2.485105 0.000000 10 H 1.088436 4.994833 4.312302 2.486618 0.000000 11 S 3.969980 4.478102 5.993992 5.993992 4.478102 12 O 4.838598 5.264883 6.841095 6.841095 5.264883 13 O 4.818487 5.245213 6.818977 6.818977 5.245213 14 C 3.757269 2.802914 4.704830 5.370384 4.618870 15 H 4.452789 2.857432 4.977302 5.908785 5.342827 16 H 4.429736 2.882198 4.976455 5.889825 5.315569 17 C 2.552103 4.618870 5.370384 4.704830 2.802914 18 H 2.885967 5.342827 5.908785 4.977302 2.857432 19 H 2.892775 5.315569 5.889825 4.976455 2.882198 11 12 13 14 15 11 S 0.000000 12 O 1.446919 0.000000 13 O 1.445872 2.490434 0.000000 14 C 1.779508 2.636426 2.642356 0.000000 15 H 2.430959 3.407061 2.717007 1.108814 0.000000 16 H 2.425035 2.694022 3.427142 1.111129 1.750111 17 C 1.779508 2.636426 2.642356 2.698314 3.498521 18 H 2.430959 3.407061 2.717007 3.498521 4.080392 19 H 2.425035 2.694022 3.427142 3.465696 4.399890 16 17 18 19 16 H 0.000000 17 C 3.465696 0.000000 18 H 4.399890 1.108814 0.000000 19 H 3.993768 1.111129 1.750111 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002222 0.698899 -0.709700 2 6 0 -0.002222 0.698899 0.709700 3 6 0 0.004288 1.903828 1.408997 4 6 0 0.004288 3.112616 0.697863 5 6 0 0.004288 3.112616 -0.697863 6 6 0 0.004288 1.903828 -1.408997 7 1 0 0.006748 1.909324 2.497417 8 1 0 0.004189 4.056083 1.242552 9 1 0 0.004189 4.056083 -1.242552 10 1 0 0.006748 1.909324 -2.497417 11 16 0 0.003438 -1.807704 0.000000 12 8 0 -1.234882 -2.556129 0.000000 13 8 0 1.255425 -2.530944 0.000000 14 6 0 -0.015187 -0.647500 1.349157 15 1 0 0.840965 -0.785106 2.040196 16 1 0 -0.908592 -0.777438 1.996884 17 6 0 -0.015187 -0.647500 -1.349157 18 1 0 0.840965 -0.785106 -2.040196 19 1 0 -0.908592 -0.777438 -1.996884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5279486 0.6756763 0.5998685 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9439238244 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Chelatropic Xyl - one convergance\Product OPT TO MIN PM6 C 3-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002237 Ang= 0.26 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902643. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=2.29D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101618135908 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031071 0.000125702 0.000156392 2 6 -0.000031072 -0.000125703 0.000156392 3 6 -0.000009977 -0.000020017 -0.000201866 4 6 -0.000045109 0.000017147 0.000130233 5 6 -0.000045109 -0.000017148 0.000130233 6 6 -0.000009976 0.000020019 -0.000201866 7 1 -0.000009184 -0.000007443 -0.000008507 8 1 0.000005480 -0.000002106 0.000049783 9 1 0.000005480 0.000002106 0.000049783 10 1 -0.000009184 0.000007443 -0.000008507 11 16 0.000057090 0.000000001 -0.000464395 12 8 -0.000054077 0.000000000 0.000122818 13 8 0.000120944 -0.000000001 0.000234105 14 6 -0.000043493 0.000073910 -0.000742435 15 1 0.000100341 -0.000101038 0.000336083 16 1 -0.000028965 0.000076581 0.000334052 17 6 -0.000043494 -0.000073906 -0.000742435 18 1 0.000100341 0.000101036 0.000336084 19 1 -0.000028965 -0.000076583 0.000334052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742435 RMS 0.000193559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237593 RMS 0.000105885 Search for a local minimum. Step number 4 out of a maximum of 114 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 2 3 4 DE= -5.28D-05 DEPred=-3.48D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.0618D+00 6.0612D-01 Trust test= 1.52D+00 RLast= 2.02D-01 DXMaxT set to 6.31D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00104 0.01192 0.01474 0.01623 0.02100 Eigenvalues --- 0.02103 0.02104 0.02136 0.02146 0.02557 Eigenvalues --- 0.03171 0.05812 0.05870 0.05986 0.06555 Eigenvalues --- 0.08106 0.08581 0.08620 0.09191 0.09343 Eigenvalues --- 0.10660 0.13494 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.22000 0.22541 0.23279 0.24059 Eigenvalues --- 0.24652 0.27366 0.27484 0.32128 0.32621 Eigenvalues --- 0.32638 0.32648 0.33210 0.33664 0.34879 Eigenvalues --- 0.34880 0.34997 0.34998 0.38736 0.41784 Eigenvalues --- 0.44101 0.45693 0.46130 0.46738 0.97553 Eigenvalues --- 0.97908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.92386669D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80196 -0.71383 -0.68697 0.59885 Iteration 1 RMS(Cart)= 0.01474555 RMS(Int)= 0.00013236 Iteration 2 RMS(Cart)= 0.00015348 RMS(Int)= 0.00003334 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003334 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68228 -0.00009 0.00004 -0.00033 -0.00032 2.68196 R2 2.63270 -0.00005 0.00019 -0.00024 -0.00004 2.63266 R3 2.81681 -0.00007 0.00001 -0.00015 -0.00015 2.81666 R4 2.63270 -0.00005 0.00019 -0.00024 -0.00004 2.63266 R5 2.81681 -0.00007 0.00001 -0.00015 -0.00015 2.81666 R6 2.65026 -0.00006 -0.00006 -0.00015 -0.00021 2.65005 R7 2.05685 -0.00001 0.00002 -0.00005 -0.00003 2.05682 R8 2.63754 -0.00001 0.00009 -0.00008 0.00001 2.63755 R9 2.05869 0.00000 -0.00002 0.00002 0.00000 2.05869 R10 2.65026 -0.00006 -0.00006 -0.00015 -0.00021 2.65005 R11 2.05869 0.00000 -0.00002 0.00002 0.00000 2.05869 R12 2.05685 -0.00001 0.00002 -0.00005 -0.00003 2.05682 R13 2.73428 -0.00007 0.00031 -0.00034 -0.00003 2.73425 R14 2.73230 0.00016 -0.00013 0.00040 0.00028 2.73258 R15 3.36278 -0.00003 -0.00043 0.00025 -0.00015 3.36263 R16 3.36278 -0.00003 -0.00043 0.00025 -0.00015 3.36263 R17 2.09535 0.00019 -0.00028 0.00143 0.00115 2.09651 R18 2.09973 -0.00022 0.00088 -0.00195 -0.00107 2.09866 R19 2.09535 0.00019 -0.00028 0.00143 0.00115 2.09651 R20 2.09973 -0.00022 0.00088 -0.00195 -0.00107 2.09866 A1 2.09665 0.00001 0.00000 0.00002 0.00002 2.09667 A2 2.01418 0.00005 0.00006 0.00016 0.00032 2.01449 A3 2.17235 -0.00006 -0.00012 -0.00019 -0.00033 2.17202 A4 2.09665 0.00001 0.00000 0.00002 0.00002 2.09667 A5 2.01418 0.00005 0.00006 0.00016 0.00032 2.01449 A6 2.17235 -0.00006 -0.00012 -0.00019 -0.00033 2.17202 A7 2.08396 -0.00001 -0.00006 0.00005 0.00000 2.08395 A8 2.10171 -0.00001 0.00003 -0.00011 -0.00008 2.10162 A9 2.09752 0.00001 0.00003 0.00006 0.00009 2.09761 A10 2.10257 0.00000 0.00005 -0.00006 -0.00001 2.10256 A11 2.08624 0.00001 -0.00002 0.00006 0.00005 2.08629 A12 2.09438 0.00000 -0.00003 -0.00001 -0.00004 2.09434 A13 2.10257 0.00000 0.00005 -0.00006 -0.00001 2.10256 A14 2.09438 0.00000 -0.00003 -0.00001 -0.00004 2.09434 A15 2.08624 0.00001 -0.00002 0.00006 0.00005 2.08629 A16 2.08396 -0.00001 -0.00006 0.00005 0.00000 2.08395 A17 2.10171 -0.00001 0.00003 -0.00011 -0.00008 2.10162 A18 2.09752 0.00001 0.00003 0.00006 0.00009 2.09761 A19 2.07411 0.00005 0.00019 0.00015 0.00037 2.07448 A20 1.90528 0.00010 0.00125 0.00118 0.00238 1.90766 A21 1.90528 0.00010 0.00125 0.00118 0.00238 1.90766 A22 1.91260 -0.00016 -0.00155 -0.00126 -0.00286 1.90975 A23 1.91260 -0.00016 -0.00155 -0.00126 -0.00286 1.90975 A24 1.72098 0.00007 0.00045 0.00000 0.00064 1.72162 A25 1.83752 -0.00008 -0.00045 -0.00011 -0.00043 1.83708 A26 1.95276 -0.00015 -0.00396 -0.00059 -0.00458 1.94818 A27 1.94196 0.00019 0.00426 0.00028 0.00449 1.94645 A28 1.96439 -0.00006 -0.00287 -0.00036 -0.00327 1.96112 A29 1.95426 0.00011 0.00292 0.00066 0.00355 1.95781 A30 1.81627 0.00000 0.00017 0.00012 0.00032 1.81659 A31 1.83752 -0.00008 -0.00045 -0.00011 -0.00043 1.83708 A32 1.95276 -0.00015 -0.00396 -0.00059 -0.00458 1.94818 A33 1.94196 0.00019 0.00426 0.00028 0.00449 1.94645 A34 1.96439 -0.00006 -0.00287 -0.00036 -0.00327 1.96112 A35 1.95426 0.00011 0.00292 0.00066 0.00355 1.95781 A36 1.81627 0.00000 0.00017 0.00012 0.00032 1.81659 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13737 0.00010 0.00560 -0.00141 0.00420 3.14156 D3 -3.13737 -0.00010 -0.00560 0.00141 -0.00420 -3.14156 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00535 0.00010 0.00116 0.00266 0.00382 -0.00152 D6 3.13900 -0.00003 -0.00164 0.00201 0.00037 3.13937 D7 3.13162 0.00020 0.00731 0.00112 0.00842 3.14004 D8 -0.00722 0.00008 0.00451 0.00047 0.00497 -0.00225 D9 -0.01736 -0.00003 0.01569 0.00246 0.01813 0.00077 D10 -2.15646 0.00018 0.02176 0.00331 0.02504 -2.13141 D11 2.10326 0.00016 0.02132 0.00335 0.02469 2.12795 D12 3.12867 -0.00013 0.00981 0.00394 0.01373 -3.14079 D13 0.98957 0.00008 0.01587 0.00479 0.02064 1.01021 D14 -1.03389 0.00006 0.01544 0.00483 0.02028 -1.01361 D15 0.00535 -0.00010 -0.00116 -0.00266 -0.00382 0.00152 D16 -3.13900 0.00003 0.00164 -0.00201 -0.00037 -3.13937 D17 -3.13162 -0.00020 -0.00731 -0.00112 -0.00842 -3.14004 D18 0.00722 -0.00008 -0.00451 -0.00047 -0.00497 0.00225 D19 0.01736 0.00003 -0.01569 -0.00246 -0.01813 -0.00077 D20 2.15646 -0.00018 -0.02176 -0.00331 -0.02504 2.13141 D21 -2.10326 -0.00016 -0.02132 -0.00335 -0.02469 -2.12795 D22 -3.12867 0.00013 -0.00981 -0.00394 -0.01373 3.14079 D23 -0.98957 -0.00008 -0.01587 -0.00479 -0.02064 -1.01021 D24 1.03389 -0.00006 -0.01544 -0.00483 -0.02028 1.01361 D25 -0.00536 0.00010 0.00116 0.00267 0.00384 -0.00153 D26 3.13612 0.00010 -0.00022 0.00396 0.00374 3.13987 D27 3.13898 -0.00002 -0.00163 0.00202 0.00039 3.13937 D28 -0.00272 -0.00002 -0.00302 0.00331 0.00030 -0.00242 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14149 0.00001 -0.00139 0.00130 -0.00010 3.14139 D31 -3.14149 -0.00001 0.00139 -0.00130 0.00010 -3.14139 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00536 -0.00010 -0.00116 -0.00267 -0.00384 0.00153 D34 -3.13898 0.00002 0.00163 -0.00202 -0.00039 -3.13937 D35 -3.13612 -0.00010 0.00022 -0.00396 -0.00374 -3.13987 D36 0.00272 0.00002 0.00302 -0.00331 -0.00030 0.00242 D37 -2.01083 -0.00022 0.01972 0.00173 0.02143 -1.98940 D38 2.14076 0.00005 0.02652 0.00274 0.02923 2.16999 D39 0.10177 0.00002 0.02625 0.00238 0.02863 0.13039 D40 1.97322 -0.00024 0.01970 0.00159 0.02131 1.99453 D41 -0.15837 0.00003 0.02650 0.00260 0.02910 -0.12927 D42 -2.19737 0.00000 0.02623 0.00224 0.02850 -2.16887 D43 -0.02405 -0.00004 0.02170 0.00341 0.02512 0.00107 D44 -2.15564 0.00023 0.02850 0.00441 0.03291 -2.12273 D45 2.08855 0.00020 0.02823 0.00406 0.03231 2.12086 D46 2.01083 0.00022 -0.01972 -0.00173 -0.02143 1.98940 D47 -2.14076 -0.00005 -0.02652 -0.00274 -0.02923 -2.16999 D48 -0.10177 -0.00002 -0.02625 -0.00238 -0.02863 -0.13039 D49 -1.97322 0.00024 -0.01970 -0.00159 -0.02131 -1.99453 D50 0.15837 -0.00003 -0.02650 -0.00260 -0.02910 0.12927 D51 2.19737 0.00000 -0.02623 -0.00224 -0.02850 2.16887 D52 0.02405 0.00004 -0.02170 -0.00341 -0.02512 -0.00107 D53 2.15564 -0.00023 -0.02850 -0.00441 -0.03291 2.12273 D54 -2.08855 -0.00020 -0.02823 -0.00406 -0.03231 -2.12086 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.051836 0.001800 NO RMS Displacement 0.014745 0.001200 NO Predicted change in Energy=-1.619219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742624 -0.709617 -0.090591 2 6 0 0.742627 0.709615 -0.090587 3 6 0 1.944910 1.408929 -0.170103 4 6 0 3.150850 0.697859 -0.251728 5 6 0 3.150847 -0.697870 -0.251731 6 6 0 1.944905 -1.408935 -0.170111 7 1 0 1.950431 2.497334 -0.168379 8 1 0 4.092173 1.242509 -0.315629 9 1 0 4.092168 -1.242522 -0.315636 10 1 0 1.950421 -2.497340 -0.168393 11 16 0 -1.758062 0.000003 0.073397 12 8 0 -2.571063 0.000008 -1.123499 13 8 0 -2.413511 0.000001 1.362333 14 6 0 -0.600628 1.349467 -0.001785 15 1 0 -0.676536 2.020240 0.878624 16 1 0 -0.791662 2.017766 -0.867943 17 6 0 -0.600633 -1.349465 -0.001792 18 1 0 -0.676544 -2.020243 0.878613 19 1 0 -0.791669 -2.017759 -0.867954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419232 0.000000 3 C 2.437222 1.393144 0.000000 4 C 2.794012 2.413637 1.402345 0.000000 5 C 2.413637 2.794012 2.428898 1.395729 0.000000 6 C 1.393144 2.437222 2.817864 2.428898 1.402345 7 H 3.427737 2.158884 1.088420 2.164731 3.414274 8 H 3.883415 3.399129 2.158613 1.089411 2.157602 9 H 3.399129 3.883415 3.414980 2.157602 1.089411 10 H 2.158884 3.427737 3.906273 3.414274 2.164731 11 S 2.604589 2.604589 3.969429 4.968915 4.968915 12 O 3.542737 3.542737 4.825768 5.829860 5.829860 13 O 3.546228 3.546228 4.830039 5.835607 5.835607 14 C 2.460090 1.490513 2.551790 3.815842 4.281078 15 H 3.225758 2.161280 2.888860 4.204197 4.828528 16 H 3.224427 2.160922 2.889029 4.203007 4.826776 17 C 1.490513 2.460090 3.757241 4.281078 3.815842 18 H 2.161280 3.225758 4.441964 4.828528 4.204197 19 H 2.160922 3.224427 4.440501 4.826776 4.203007 6 7 8 9 10 6 C 0.000000 7 H 3.906273 0.000000 8 H 3.414980 2.486630 0.000000 9 H 2.158613 4.312221 2.485031 0.000000 10 H 1.088420 4.994674 4.312221 2.486630 0.000000 11 S 3.969429 4.477503 5.993363 5.993363 4.477503 12 O 4.825768 5.252885 6.826066 6.826066 5.252885 13 O 4.830039 5.255829 6.832518 6.832518 5.255829 14 C 3.757241 2.802366 4.704500 5.370219 4.618824 15 H 4.441964 2.867889 4.977117 5.900205 5.329698 16 H 4.440501 2.870269 4.975733 5.897993 5.328656 17 C 2.551790 4.618824 5.370219 4.704500 2.802366 18 H 2.888860 5.329698 5.900205 4.977117 2.867889 19 H 2.889029 5.328656 5.897993 4.975733 2.870269 11 12 13 14 15 11 S 0.000000 12 O 1.446904 0.000000 13 O 1.446019 2.490820 0.000000 14 C 1.779426 2.638540 2.639777 0.000000 15 H 2.428878 3.417465 2.707845 1.109423 0.000000 16 H 2.427225 2.702393 3.417002 1.110562 1.750359 17 C 1.779426 2.638540 2.639777 2.698932 3.483649 18 H 2.428878 3.417465 2.707845 3.483649 4.040483 19 H 2.427225 2.702393 3.417002 3.482091 4.401048 16 17 18 19 16 H 0.000000 17 C 3.482091 0.000000 18 H 4.401048 1.109423 0.000000 19 H 4.035525 1.110562 1.750359 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002416 0.698645 -0.709616 2 6 0 0.002416 0.698645 0.709616 3 6 0 0.004268 1.903553 1.408932 4 6 0 0.004268 3.112253 0.697864 5 6 0 0.004268 3.112253 -0.697864 6 6 0 0.004268 1.903553 -1.408932 7 1 0 0.006358 1.908943 2.497337 8 1 0 0.004078 4.055742 1.242516 9 1 0 0.004078 4.055742 -1.242516 10 1 0 0.006358 1.908943 -2.497337 11 16 0 -0.002841 -1.807407 0.000000 12 8 0 -1.251906 -2.537728 0.000000 13 8 0 1.238891 -2.548401 0.000000 14 6 0 0.000305 -0.647541 1.349466 15 1 0 0.873577 -0.782730 2.020242 16 1 0 -0.876778 -0.779649 2.017763 17 6 0 0.000305 -0.647541 -1.349466 18 1 0 0.873577 -0.782730 -2.020242 19 1 0 -0.876778 -0.779649 -2.017763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276213 0.6758577 0.6000051 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9565161860 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Chelatropic Xyl - one convergance\Product OPT TO MIN PM6 C 3-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001295 Ang= 0.15 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902643. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=6.62D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101643204415 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014620 0.000038084 0.000061871 2 6 -0.000014621 -0.000038085 0.000061870 3 6 0.000023769 0.000039270 0.000031070 4 6 0.000019568 0.000025438 -0.000014218 5 6 0.000019568 -0.000025438 -0.000014218 6 6 0.000023769 -0.000039270 0.000031070 7 1 -0.000006339 0.000008222 -0.000060602 8 1 0.000009510 0.000000721 0.000025419 9 1 0.000009510 -0.000000721 0.000025419 10 1 -0.000006339 -0.000008222 -0.000060603 11 16 -0.000111374 0.000000002 -0.000547843 12 8 0.000137956 -0.000000001 0.000285488 13 8 -0.000070952 -0.000000001 0.000295083 14 6 -0.000033551 0.000064160 -0.000420529 15 1 -0.000027315 0.000042473 0.000166786 16 1 0.000051163 -0.000079982 0.000193840 17 6 -0.000033551 -0.000064158 -0.000420529 18 1 -0.000027315 -0.000042474 0.000166785 19 1 0.000051164 0.000079981 0.000193841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547843 RMS 0.000135847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313675 RMS 0.000059874 Search for a local minimum. Step number 5 out of a maximum of 114 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 3 4 5 DE= -2.51D-05 DEPred=-1.62D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.0618D+00 4.2075D-01 Trust test= 1.55D+00 RLast= 1.40D-01 DXMaxT set to 6.31D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00125 0.01192 0.01453 0.01623 0.02025 Eigenvalues --- 0.02100 0.02104 0.02111 0.02136 0.02561 Eigenvalues --- 0.03173 0.04316 0.05811 0.05986 0.06402 Eigenvalues --- 0.08106 0.08577 0.08615 0.09197 0.09339 Eigenvalues --- 0.10527 0.13498 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.22000 0.22541 0.23224 0.24062 Eigenvalues --- 0.24653 0.27368 0.27488 0.32129 0.32621 Eigenvalues --- 0.32628 0.32648 0.33198 0.33732 0.34879 Eigenvalues --- 0.34880 0.34997 0.34998 0.38734 0.41784 Eigenvalues --- 0.44109 0.45695 0.46130 0.46765 0.97604 Eigenvalues --- 0.98301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-7.78641322D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43307 -0.64388 0.06530 0.39623 -0.25072 Iteration 1 RMS(Cart)= 0.00153169 RMS(Int)= 0.00002131 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00002124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002124 ClnCor: largest displacement from symmetrization is 9.73D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68196 0.00000 -0.00010 0.00008 -0.00001 2.68195 R2 2.63266 0.00006 -0.00006 0.00022 0.00017 2.63283 R3 2.81666 0.00003 0.00003 0.00011 0.00014 2.81680 R4 2.63266 0.00006 -0.00006 0.00022 0.00017 2.63283 R5 2.81666 0.00003 0.00003 0.00011 0.00014 2.81680 R6 2.65005 0.00003 -0.00007 0.00017 0.00009 2.65014 R7 2.05682 0.00001 -0.00002 0.00005 0.00003 2.05685 R8 2.63755 0.00004 -0.00003 0.00017 0.00013 2.63767 R9 2.05869 0.00001 0.00001 0.00002 0.00003 2.05872 R10 2.65005 0.00003 -0.00007 0.00017 0.00009 2.65014 R11 2.05869 0.00001 0.00001 0.00002 0.00003 2.05872 R12 2.05682 0.00001 -0.00002 0.00005 0.00003 2.05685 R13 2.73425 -0.00031 -0.00013 -0.00034 -0.00048 2.73378 R14 2.73258 0.00030 0.00018 0.00028 0.00046 2.73304 R15 3.36263 0.00003 0.00015 0.00001 0.00016 3.36279 R16 3.36263 0.00003 0.00015 0.00001 0.00016 3.36279 R17 2.09651 0.00016 0.00073 0.00009 0.00083 2.09733 R18 2.09866 -0.00021 -0.00091 -0.00014 -0.00106 2.09760 R19 2.09651 0.00016 0.00073 0.00009 0.00083 2.09733 R20 2.09866 -0.00021 -0.00091 -0.00014 -0.00106 2.09760 A1 2.09667 0.00000 0.00001 0.00002 0.00001 2.09668 A2 2.01449 0.00000 0.00007 -0.00010 0.00002 2.01451 A3 2.17202 0.00000 -0.00005 0.00008 -0.00003 2.17199 A4 2.09667 0.00000 0.00001 0.00002 0.00001 2.09668 A5 2.01449 0.00000 0.00007 -0.00010 0.00002 2.01451 A6 2.17202 0.00000 -0.00005 0.00008 -0.00003 2.17199 A7 2.08395 0.00000 0.00001 -0.00003 -0.00001 2.08394 A8 2.10162 0.00000 -0.00003 0.00002 -0.00002 2.10160 A9 2.09761 0.00000 0.00003 0.00001 0.00003 2.09764 A10 2.10256 0.00000 -0.00001 0.00001 0.00000 2.10256 A11 2.08629 0.00000 0.00002 0.00001 0.00003 2.08632 A12 2.09434 0.00000 -0.00002 -0.00002 -0.00003 2.09430 A13 2.10256 0.00000 -0.00001 0.00001 0.00000 2.10256 A14 2.09434 0.00000 -0.00002 -0.00002 -0.00003 2.09430 A15 2.08629 0.00000 0.00002 0.00001 0.00003 2.08632 A16 2.08395 0.00000 0.00001 -0.00003 -0.00001 2.08394 A17 2.10162 0.00000 -0.00003 0.00002 -0.00002 2.10160 A18 2.09761 0.00000 0.00003 0.00001 0.00003 2.09764 A19 2.07448 0.00001 0.00013 0.00006 0.00021 2.07469 A20 1.90766 0.00003 0.00099 -0.00018 0.00078 1.90845 A21 1.90766 0.00003 0.00099 -0.00018 0.00078 1.90845 A22 1.90975 -0.00003 -0.00107 0.00020 -0.00090 1.90885 A23 1.90975 -0.00003 -0.00107 0.00020 -0.00090 1.90885 A24 1.72162 -0.00001 0.00003 -0.00015 -0.00002 1.72160 A25 1.83708 0.00001 -0.00026 0.00017 0.00000 1.83708 A26 1.94818 -0.00002 -0.00096 0.00001 -0.00099 1.94719 A27 1.94645 0.00002 0.00094 0.00008 0.00099 1.94744 A28 1.96112 -0.00005 -0.00070 -0.00074 -0.00147 1.95965 A29 1.95781 0.00004 0.00091 0.00047 0.00136 1.95917 A30 1.81659 0.00000 0.00010 0.00000 0.00012 1.81671 A31 1.83708 0.00001 -0.00026 0.00017 0.00000 1.83708 A32 1.94818 -0.00002 -0.00096 0.00001 -0.00099 1.94719 A33 1.94645 0.00002 0.00094 0.00008 0.00099 1.94744 A34 1.96112 -0.00005 -0.00070 -0.00074 -0.00147 1.95965 A35 1.95781 0.00004 0.00091 0.00047 0.00136 1.95917 A36 1.81659 0.00000 0.00010 0.00000 0.00012 1.81671 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14156 0.00001 0.00089 -0.00073 0.00016 -3.14146 D3 -3.14156 -0.00001 -0.00089 0.00073 -0.00016 3.14146 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00152 0.00002 0.00094 0.00053 0.00147 -0.00006 D6 3.13937 0.00002 0.00154 0.00057 0.00210 3.14147 D7 3.14004 0.00003 0.00192 -0.00028 0.00164 -3.14151 D8 -0.00225 0.00004 0.00251 -0.00024 0.00228 0.00002 D9 0.00077 -0.00002 -0.00039 -0.00032 -0.00070 0.00007 D10 -2.13141 0.00005 0.00120 0.00047 0.00166 -2.12975 D11 2.12795 0.00004 0.00109 0.00041 0.00151 2.12946 D12 -3.14079 -0.00003 -0.00133 0.00045 -0.00087 3.14153 D13 1.01021 0.00004 0.00026 0.00124 0.00149 1.01170 D14 -1.01361 0.00003 0.00015 0.00118 0.00134 -1.01227 D15 0.00152 -0.00002 -0.00094 -0.00053 -0.00147 0.00006 D16 -3.13937 -0.00002 -0.00154 -0.00057 -0.00210 -3.14147 D17 -3.14004 -0.00003 -0.00192 0.00028 -0.00164 3.14151 D18 0.00225 -0.00004 -0.00251 0.00024 -0.00228 -0.00002 D19 -0.00077 0.00002 0.00039 0.00032 0.00070 -0.00007 D20 2.13141 -0.00005 -0.00120 -0.00047 -0.00166 2.12975 D21 -2.12795 -0.00004 -0.00109 -0.00041 -0.00151 -2.12946 D22 3.14079 0.00003 0.00133 -0.00045 0.00087 -3.14153 D23 -1.01021 -0.00004 -0.00026 -0.00124 -0.00149 -1.01170 D24 1.01361 -0.00003 -0.00015 -0.00118 -0.00134 1.01227 D25 -0.00153 0.00002 0.00094 0.00053 0.00147 -0.00006 D26 3.13987 0.00002 0.00127 0.00026 0.00152 3.14139 D27 3.13937 0.00002 0.00154 0.00057 0.00210 3.14147 D28 -0.00242 0.00003 0.00186 0.00029 0.00216 -0.00026 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14139 0.00000 0.00033 -0.00027 0.00005 3.14145 D31 -3.14139 0.00000 -0.00033 0.00027 -0.00005 -3.14145 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00153 -0.00002 -0.00094 -0.00053 -0.00147 0.00006 D34 -3.13937 -0.00002 -0.00154 -0.00057 -0.00210 -3.14147 D35 -3.13987 -0.00002 -0.00127 -0.00026 -0.00152 -3.14139 D36 0.00242 -0.00003 -0.00186 -0.00029 -0.00216 0.00026 D37 -1.98940 -0.00005 -0.00195 -0.00012 -0.00208 -1.99148 D38 2.16999 0.00000 -0.00018 0.00018 -0.00002 2.16997 D39 0.13039 0.00000 -0.00046 0.00035 -0.00010 0.13029 D40 1.99453 -0.00006 -0.00206 -0.00022 -0.00227 1.99226 D41 -0.12927 -0.00001 -0.00029 0.00008 -0.00021 -0.12948 D42 -2.16887 -0.00001 -0.00057 0.00025 -0.00029 -2.16916 D43 0.00107 -0.00002 -0.00053 -0.00044 -0.00097 0.00010 D44 -2.12273 0.00003 0.00124 -0.00014 0.00109 -2.12164 D45 2.12086 0.00003 0.00097 0.00003 0.00101 2.12187 D46 1.98940 0.00005 0.00195 0.00012 0.00208 1.99148 D47 -2.16999 0.00000 0.00018 -0.00018 0.00002 -2.16997 D48 -0.13039 0.00000 0.00046 -0.00035 0.00010 -0.13029 D49 -1.99453 0.00006 0.00206 0.00022 0.00227 -1.99226 D50 0.12927 0.00001 0.00029 -0.00008 0.00021 0.12948 D51 2.16887 0.00001 0.00057 -0.00025 0.00029 2.16916 D52 -0.00107 0.00002 0.00053 0.00044 0.00097 -0.00010 D53 2.12273 -0.00003 -0.00124 0.00014 -0.00109 2.12164 D54 -2.12086 -0.00003 -0.00097 -0.00003 -0.00101 -2.12187 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.005495 0.001800 NO RMS Displacement 0.001532 0.001200 NO Predicted change in Energy=-1.058944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742533 -0.709615 -0.091781 2 6 0 0.742536 0.709612 -0.091778 3 6 0 1.944908 1.408986 -0.170987 4 6 0 3.151028 0.697892 -0.250516 5 6 0 3.151025 -0.697903 -0.250520 6 6 0 1.944903 -1.408993 -0.170995 7 1 0 1.950262 2.497409 -0.171226 8 1 0 4.092497 1.242518 -0.312730 9 1 0 4.092492 -1.242531 -0.312737 10 1 0 1.950252 -2.497415 -0.171240 11 16 0 -1.758216 0.000003 0.073173 12 8 0 -2.573765 0.000008 -1.121684 13 8 0 -2.410604 0.000001 1.363934 14 6 0 -0.600782 1.349518 -0.003104 15 1 0 -0.676320 2.019004 0.878866 16 1 0 -0.791991 2.018922 -0.867652 17 6 0 -0.600787 -1.349516 -0.003111 18 1 0 -0.676328 -2.019006 0.878855 19 1 0 -0.791998 -2.018915 -0.867663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419227 0.000000 3 C 2.437304 1.393233 0.000000 4 C 2.794122 2.413746 1.402392 0.000000 5 C 2.413746 2.794122 2.428997 1.395795 0.000000 6 C 1.393233 2.437304 2.817979 2.428997 1.402392 7 H 3.427816 2.158965 1.088436 2.164806 3.414402 8 H 3.883541 3.399271 2.158689 1.089427 2.157654 9 H 3.399271 3.883541 3.415077 2.157654 1.089427 10 H 2.158965 3.427816 3.906405 3.414402 2.164806 11 S 2.604710 2.604710 3.969632 4.969155 4.969155 12 O 3.544305 3.544305 4.827779 5.832601 5.832601 13 O 3.544705 3.544705 4.828220 5.833116 5.833116 14 C 2.460160 1.490586 2.551913 3.816007 4.281262 15 H 3.225005 2.160974 2.888798 4.203502 4.827594 16 H 3.225159 2.161260 2.889287 4.203971 4.827978 17 C 1.490586 2.460160 3.757404 4.281262 3.816007 18 H 2.160974 3.225005 4.441191 4.827594 4.203502 19 H 2.161260 3.225159 4.441455 4.827978 4.203971 6 7 8 9 10 6 C 0.000000 7 H 3.906405 0.000000 8 H 3.415077 2.486754 0.000000 9 H 2.158689 4.312346 2.485049 0.000000 10 H 1.088436 4.994825 4.312346 2.486754 0.000000 11 S 3.969632 4.477675 5.993630 5.993630 4.477675 12 O 4.827779 5.254256 6.829149 6.829149 5.254256 13 O 4.828220 5.254609 6.829741 6.829741 5.254609 14 C 3.757404 2.802453 4.704698 5.370420 4.618977 15 H 4.441191 2.868884 4.976389 5.899076 5.329132 16 H 4.441455 2.869478 4.976842 5.899422 5.329371 17 C 2.551913 4.618977 5.370420 4.704698 2.802453 18 H 2.888798 5.329132 5.899076 4.976389 2.868884 19 H 2.889287 5.329371 5.899422 4.976842 2.869478 11 12 13 14 15 11 S 0.000000 12 O 1.446652 0.000000 13 O 1.446262 2.490968 0.000000 14 C 1.779512 2.639140 2.639213 0.000000 15 H 2.428169 3.417432 2.705439 1.109860 0.000000 16 H 2.427916 2.704675 3.417006 1.110003 1.750344 17 C 1.779512 2.639140 2.639213 2.699034 3.482889 18 H 2.428169 3.417432 2.705439 3.482889 4.038010 19 H 2.427916 2.704675 3.417006 3.482867 4.400969 16 17 18 19 16 H 0.000000 17 C 3.482867 0.000000 18 H 4.400969 1.109860 0.000000 19 H 4.037837 1.110003 1.750344 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000017 0.698653 -0.709614 2 6 0 -0.000017 0.698653 0.709614 3 6 0 -0.000017 1.903631 1.408990 4 6 0 -0.000085 3.112371 0.697898 5 6 0 -0.000085 3.112371 -0.697898 6 6 0 -0.000017 1.903631 -1.408990 7 1 0 0.000094 1.908986 2.497412 8 1 0 -0.000277 4.055892 1.242524 9 1 0 -0.000277 4.055892 -1.242524 10 1 0 0.000094 1.908986 -2.497412 11 16 0 0.000187 -1.807532 0.000000 12 8 0 -1.245697 -2.542770 0.000000 13 8 0 1.245270 -2.543359 0.000000 14 6 0 0.000158 -0.647589 1.349517 15 1 0 0.875253 -0.780943 2.019005 16 1 0 -0.875092 -0.781553 2.018919 17 6 0 0.000158 -0.647589 -1.349517 18 1 0 0.875253 -0.780943 -2.019005 19 1 0 -0.875092 -0.781553 -2.018919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274416 0.6758150 0.5999697 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9504237996 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Chelatropic Xyl - one convergance\Product OPT TO MIN PM6 C 3-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001001 Ang= -0.11 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902643. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=2.31D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101645098127 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009530 0.000010565 -0.000004224 2 6 0.000009530 -0.000010565 -0.000004224 3 6 0.000008015 -0.000031143 0.000003995 4 6 -0.000037873 0.000000818 -0.000008715 5 6 -0.000037873 -0.000000818 -0.000008715 6 6 0.000008015 0.000031143 0.000003995 7 1 -0.000001781 -0.000007656 -0.000004090 8 1 -0.000005624 -0.000003719 0.000007059 9 1 -0.000005624 0.000003719 0.000007059 10 1 -0.000001781 0.000007656 -0.000004090 11 16 -0.000015858 0.000000001 -0.000288981 12 8 0.000082130 -0.000000001 0.000153064 13 8 -0.000058955 0.000000000 0.000125844 14 6 0.000020263 -0.000010494 -0.000033703 15 1 -0.000015980 0.000013794 0.000024817 16 1 0.000019791 -0.000017764 0.000019898 17 6 0.000020263 0.000010495 -0.000033703 18 1 -0.000015980 -0.000013794 0.000024817 19 1 0.000019791 0.000017764 0.000019898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288981 RMS 0.000050749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172723 RMS 0.000024556 Search for a local minimum. Step number 6 out of a maximum of 114 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 3 4 5 6 DE= -1.89D-06 DEPred=-1.06D-06 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 1.0618D+00 3.3037D-02 Trust test= 1.79D+00 RLast= 1.10D-02 DXMaxT set to 6.31D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.01192 0.01439 0.01623 0.01726 Eigenvalues --- 0.02100 0.02104 0.02125 0.02136 0.02577 Eigenvalues --- 0.03173 0.03845 0.05813 0.05986 0.06342 Eigenvalues --- 0.08105 0.08577 0.08614 0.09197 0.09334 Eigenvalues --- 0.10558 0.13497 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.22000 0.22540 0.23218 0.24062 Eigenvalues --- 0.24653 0.27368 0.27485 0.30496 0.32130 Eigenvalues --- 0.32621 0.32642 0.32648 0.33458 0.34879 Eigenvalues --- 0.34888 0.34997 0.35011 0.38738 0.41784 Eigenvalues --- 0.44284 0.45767 0.46130 0.47421 0.92903 Eigenvalues --- 0.97629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.53037365D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14226 -0.13340 -0.04128 0.04467 -0.01226 Iteration 1 RMS(Cart)= 0.00021534 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000207 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68195 -0.00003 -0.00001 -0.00008 -0.00009 2.68186 R2 2.63283 -0.00004 0.00001 -0.00010 -0.00008 2.63274 R3 2.81680 -0.00003 0.00000 -0.00009 -0.00008 2.81671 R4 2.63283 -0.00004 0.00001 -0.00010 -0.00008 2.63274 R5 2.81680 -0.00003 0.00000 -0.00009 -0.00008 2.81671 R6 2.65014 -0.00005 0.00001 -0.00013 -0.00011 2.65002 R7 2.05685 -0.00001 0.00000 -0.00003 -0.00002 2.05682 R8 2.63767 -0.00003 0.00002 -0.00007 -0.00005 2.63762 R9 2.05872 -0.00001 0.00000 -0.00003 -0.00002 2.05870 R10 2.65014 -0.00005 0.00001 -0.00013 -0.00011 2.65002 R11 2.05872 -0.00001 0.00000 -0.00003 -0.00002 2.05870 R12 2.05685 -0.00001 0.00000 -0.00003 -0.00002 2.05682 R13 2.73378 -0.00017 -0.00008 -0.00016 -0.00023 2.73354 R14 2.73304 0.00014 0.00007 0.00012 0.00019 2.73323 R15 3.36279 -0.00001 0.00002 -0.00004 -0.00002 3.36277 R16 3.36279 -0.00001 0.00002 -0.00004 -0.00002 3.36277 R17 2.09733 0.00003 0.00012 0.00004 0.00016 2.09749 R18 2.09760 -0.00003 -0.00017 0.00000 -0.00017 2.09743 R19 2.09733 0.00003 0.00012 0.00004 0.00016 2.09749 R20 2.09760 -0.00003 -0.00017 0.00000 -0.00017 2.09743 A1 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A2 2.01451 0.00001 0.00000 0.00002 0.00002 2.01453 A3 2.17199 -0.00001 -0.00001 -0.00003 -0.00003 2.17196 A4 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A5 2.01451 0.00001 0.00000 0.00002 0.00002 2.01453 A6 2.17199 -0.00001 -0.00001 -0.00003 -0.00003 2.17196 A7 2.08394 0.00000 0.00000 -0.00001 -0.00002 2.08392 A8 2.10160 0.00000 -0.00001 0.00000 0.00000 2.10160 A9 2.09764 0.00000 0.00001 0.00001 0.00002 2.09766 A10 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A11 2.08632 0.00000 0.00001 -0.00001 0.00000 2.08632 A12 2.09430 0.00000 0.00000 0.00000 -0.00001 2.09430 A13 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A14 2.09430 0.00000 0.00000 0.00000 -0.00001 2.09430 A15 2.08632 0.00000 0.00001 -0.00001 0.00000 2.08632 A16 2.08394 0.00000 0.00000 -0.00001 -0.00002 2.08392 A17 2.10160 0.00000 -0.00001 0.00000 0.00000 2.10160 A18 2.09764 0.00000 0.00001 0.00001 0.00002 2.09766 A19 2.07469 -0.00001 0.00003 -0.00007 -0.00004 2.07465 A20 1.90845 0.00001 0.00007 0.00010 0.00018 1.90862 A21 1.90845 0.00001 0.00007 0.00010 0.00018 1.90862 A22 1.90885 0.00000 -0.00008 -0.00007 -0.00015 1.90870 A23 1.90885 0.00000 -0.00008 -0.00007 -0.00015 1.90870 A24 1.72160 -0.00001 -0.00001 0.00001 -0.00001 1.72158 A25 1.83708 0.00000 0.00002 -0.00003 -0.00001 1.83707 A26 1.94719 0.00001 -0.00006 0.00010 0.00004 1.94723 A27 1.94744 -0.00001 0.00004 -0.00009 -0.00005 1.94739 A28 1.95965 -0.00001 -0.00015 -0.00008 -0.00022 1.95942 A29 1.95917 0.00001 0.00013 0.00007 0.00021 1.95938 A30 1.81671 0.00000 0.00002 0.00003 0.00004 1.81675 A31 1.83708 0.00000 0.00002 -0.00003 -0.00001 1.83707 A32 1.94719 0.00001 -0.00006 0.00010 0.00004 1.94723 A33 1.94744 -0.00001 0.00004 -0.00009 -0.00005 1.94739 A34 1.95965 -0.00001 -0.00015 -0.00008 -0.00022 1.95942 A35 1.95917 0.00001 0.00013 0.00007 0.00021 1.95938 A36 1.81671 0.00000 0.00002 0.00003 0.00004 1.81675 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14146 0.00000 -0.00012 0.00008 -0.00004 -3.14151 D3 3.14146 0.00000 0.00012 -0.00008 0.00004 3.14151 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00006 0.00000 0.00032 -0.00022 0.00010 0.00004 D6 3.14147 0.00000 0.00021 0.00002 0.00023 -3.14148 D7 -3.14151 0.00000 0.00018 -0.00013 0.00005 -3.14145 D8 0.00002 0.00000 0.00008 0.00010 0.00018 0.00021 D9 0.00007 0.00000 -0.00026 0.00013 -0.00014 -0.00006 D10 -2.12975 0.00001 -0.00006 0.00018 0.00012 -2.12963 D11 2.12946 0.00001 -0.00006 0.00014 0.00008 2.12954 D12 3.14153 0.00000 -0.00014 0.00005 -0.00009 3.14144 D13 1.01170 0.00001 0.00007 0.00010 0.00017 1.01187 D14 -1.01227 0.00000 0.00006 0.00006 0.00013 -1.01214 D15 0.00006 0.00000 -0.00032 0.00022 -0.00010 -0.00004 D16 -3.14147 0.00000 -0.00021 -0.00002 -0.00023 3.14148 D17 3.14151 0.00000 -0.00018 0.00013 -0.00005 3.14145 D18 -0.00002 0.00000 -0.00008 -0.00010 -0.00018 -0.00021 D19 -0.00007 0.00000 0.00026 -0.00013 0.00014 0.00006 D20 2.12975 -0.00001 0.00006 -0.00018 -0.00012 2.12963 D21 -2.12946 -0.00001 0.00006 -0.00014 -0.00008 -2.12954 D22 -3.14153 0.00000 0.00014 -0.00005 0.00009 -3.14144 D23 -1.01170 -0.00001 -0.00007 -0.00010 -0.00017 -1.01187 D24 1.01227 0.00000 -0.00006 -0.00006 -0.00013 1.01214 D25 -0.00006 0.00000 0.00032 -0.00022 0.00010 0.00004 D26 3.14139 0.00000 0.00038 -0.00010 0.00028 -3.14151 D27 3.14147 0.00000 0.00021 0.00002 0.00023 -3.14148 D28 -0.00026 0.00000 0.00028 0.00014 0.00041 0.00015 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14145 0.00000 0.00006 0.00012 0.00018 -3.14156 D31 -3.14145 0.00000 -0.00006 -0.00012 -0.00018 3.14156 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00006 0.00000 -0.00032 0.00022 -0.00010 -0.00004 D34 -3.14147 0.00000 -0.00021 -0.00002 -0.00023 3.14148 D35 -3.14139 0.00000 -0.00038 0.00010 -0.00028 3.14151 D36 0.00026 0.00000 -0.00028 -0.00014 -0.00041 -0.00015 D37 -1.99148 0.00000 -0.00046 0.00002 -0.00043 -1.99191 D38 2.16997 -0.00001 -0.00031 -0.00004 -0.00035 2.16962 D39 0.13029 -0.00001 -0.00032 -0.00007 -0.00038 0.12991 D40 1.99226 0.00000 -0.00049 0.00008 -0.00040 1.99185 D41 -0.12948 0.00000 -0.00034 0.00002 -0.00031 -0.12980 D42 -2.16916 -0.00001 -0.00034 -0.00001 -0.00035 -2.16951 D43 0.00010 0.00001 -0.00036 0.00018 -0.00019 -0.00009 D44 -2.12164 0.00000 -0.00022 0.00012 -0.00010 -2.12174 D45 2.12187 0.00000 -0.00022 0.00008 -0.00014 2.12173 D46 1.99148 0.00000 0.00046 -0.00002 0.00043 1.99191 D47 -2.16997 0.00001 0.00031 0.00004 0.00035 -2.16962 D48 -0.13029 0.00001 0.00032 0.00007 0.00038 -0.12991 D49 -1.99226 0.00000 0.00049 -0.00008 0.00040 -1.99185 D50 0.12948 0.00000 0.00034 -0.00002 0.00031 0.12980 D51 2.16916 0.00001 0.00034 0.00001 0.00035 2.16951 D52 -0.00010 -0.00001 0.00036 -0.00018 0.00019 0.00009 D53 2.12164 0.00000 0.00022 -0.00012 0.00010 2.12174 D54 -2.12187 0.00000 0.00022 -0.00008 0.00014 -2.12173 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-7.782372D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4467 -DE/DX = -0.0002 ! ! R14 R(11,13) 1.4463 -DE/DX = 0.0001 ! ! R15 R(11,14) 1.7795 -DE/DX = 0.0 ! ! R16 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1099 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1099 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1311 -DE/DX = 0.0 ! ! A2 A(2,1,17) 115.4229 -DE/DX = 0.0 ! ! A3 A(6,1,17) 124.4459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1311 -DE/DX = 0.0 ! ! A5 A(1,2,14) 115.4229 -DE/DX = 0.0 ! ! A6 A(3,2,14) 124.4459 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4009 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4131 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.186 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4679 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5373 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.9947 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4679 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9947 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5373 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4009 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4131 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.186 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.8712 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.3458 -DE/DX = 0.0 ! ! A21 A(12,11,17) 109.3458 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3691 -DE/DX = 0.0 ! ! A23 A(13,11,17) 109.3691 -DE/DX = 0.0 ! ! A24 A(14,11,17) 98.6403 -DE/DX = 0.0 ! ! A25 A(2,14,11) 105.2569 -DE/DX = 0.0 ! ! A26 A(2,14,15) 111.5659 -DE/DX = 0.0 ! ! A27 A(2,14,16) 111.5801 -DE/DX = 0.0 ! ! A28 A(11,14,15) 112.2796 -DE/DX = 0.0 ! ! A29 A(11,14,16) 112.2523 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0897 -DE/DX = 0.0 ! ! A31 A(1,17,11) 105.2569 -DE/DX = 0.0 ! ! A32 A(1,17,18) 111.5659 -DE/DX = 0.0 ! ! A33 A(1,17,19) 111.5801 -DE/DX = 0.0 ! ! A34 A(11,17,18) 112.2796 -DE/DX = 0.0 ! ! A35 A(11,17,19) 112.2523 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0897 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -179.9926 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 179.9926 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0032 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -180.0068 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -179.995 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) 0.0014 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) 0.0041 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) -122.0259 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) 122.009 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) 179.9963 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) 57.9663 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) -57.9988 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0032 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 180.0068 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 179.995 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) -0.0014 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) -0.0041 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 122.0259 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -122.009 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -179.9963 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -57.9663 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 57.9988 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0032 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) -180.0116 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -180.0068 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.0152 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -180.0084 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 180.0084 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0032 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 180.0068 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 180.0116 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0152 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -114.1034 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 124.3299 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 7.4651 -DE/DX = 0.0 ! ! D40 D(13,11,14,2) 114.1479 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -7.4188 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -124.2836 -DE/DX = 0.0 ! ! D43 D(17,11,14,2) 0.0056 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -121.5611 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 121.5741 -DE/DX = 0.0 ! ! D46 D(12,11,17,1) 114.1034 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -124.3299 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -7.4651 -DE/DX = 0.0 ! ! D49 D(13,11,17,1) -114.1479 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 7.4188 -DE/DX = 0.0 ! ! D51 D(13,11,17,19) 124.2836 -DE/DX = 0.0 ! ! D52 D(14,11,17,1) -0.0056 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) 121.5611 -DE/DX = 0.0 ! ! D54 D(14,11,17,19) -121.5741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742533 -0.709615 -0.091781 2 6 0 0.742536 0.709612 -0.091778 3 6 0 1.944908 1.408986 -0.170987 4 6 0 3.151028 0.697892 -0.250516 5 6 0 3.151025 -0.697903 -0.250520 6 6 0 1.944903 -1.408993 -0.170995 7 1 0 1.950262 2.497409 -0.171226 8 1 0 4.092497 1.242518 -0.312730 9 1 0 4.092492 -1.242531 -0.312737 10 1 0 1.950252 -2.497415 -0.171240 11 16 0 -1.758216 0.000003 0.073173 12 8 0 -2.573765 0.000008 -1.121684 13 8 0 -2.410604 0.000001 1.363934 14 6 0 -0.600782 1.349518 -0.003104 15 1 0 -0.676320 2.019004 0.878866 16 1 0 -0.791991 2.018922 -0.867652 17 6 0 -0.600787 -1.349516 -0.003111 18 1 0 -0.676328 -2.019006 0.878855 19 1 0 -0.791998 -2.018915 -0.867663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419227 0.000000 3 C 2.437304 1.393233 0.000000 4 C 2.794122 2.413746 1.402392 0.000000 5 C 2.413746 2.794122 2.428997 1.395795 0.000000 6 C 1.393233 2.437304 2.817979 2.428997 1.402392 7 H 3.427816 2.158965 1.088436 2.164806 3.414402 8 H 3.883541 3.399271 2.158689 1.089427 2.157654 9 H 3.399271 3.883541 3.415077 2.157654 1.089427 10 H 2.158965 3.427816 3.906405 3.414402 2.164806 11 S 2.604710 2.604710 3.969632 4.969155 4.969155 12 O 3.544305 3.544305 4.827779 5.832601 5.832601 13 O 3.544705 3.544705 4.828220 5.833116 5.833116 14 C 2.460160 1.490586 2.551913 3.816007 4.281262 15 H 3.225005 2.160974 2.888798 4.203502 4.827594 16 H 3.225159 2.161260 2.889287 4.203971 4.827978 17 C 1.490586 2.460160 3.757404 4.281262 3.816007 18 H 2.160974 3.225005 4.441191 4.827594 4.203502 19 H 2.161260 3.225159 4.441455 4.827978 4.203971 6 7 8 9 10 6 C 0.000000 7 H 3.906405 0.000000 8 H 3.415077 2.486754 0.000000 9 H 2.158689 4.312346 2.485049 0.000000 10 H 1.088436 4.994825 4.312346 2.486754 0.000000 11 S 3.969632 4.477675 5.993630 5.993630 4.477675 12 O 4.827779 5.254256 6.829149 6.829149 5.254256 13 O 4.828220 5.254609 6.829741 6.829741 5.254609 14 C 3.757404 2.802453 4.704698 5.370420 4.618977 15 H 4.441191 2.868884 4.976389 5.899076 5.329132 16 H 4.441455 2.869478 4.976842 5.899422 5.329371 17 C 2.551913 4.618977 5.370420 4.704698 2.802453 18 H 2.888798 5.329132 5.899076 4.976389 2.868884 19 H 2.889287 5.329371 5.899422 4.976842 2.869478 11 12 13 14 15 11 S 0.000000 12 O 1.446652 0.000000 13 O 1.446262 2.490968 0.000000 14 C 1.779512 2.639140 2.639213 0.000000 15 H 2.428169 3.417432 2.705439 1.109860 0.000000 16 H 2.427916 2.704675 3.417006 1.110003 1.750344 17 C 1.779512 2.639140 2.639213 2.699034 3.482889 18 H 2.428169 3.417432 2.705439 3.482889 4.038010 19 H 2.427916 2.704675 3.417006 3.482867 4.400969 16 17 18 19 16 H 0.000000 17 C 3.482867 0.000000 18 H 4.400969 1.109860 0.000000 19 H 4.037837 1.110003 1.750344 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000017 0.698653 -0.709614 2 6 0 -0.000017 0.698653 0.709614 3 6 0 -0.000017 1.903631 1.408990 4 6 0 -0.000085 3.112371 0.697898 5 6 0 -0.000085 3.112371 -0.697898 6 6 0 -0.000017 1.903631 -1.408990 7 1 0 0.000094 1.908986 2.497412 8 1 0 -0.000277 4.055892 1.242524 9 1 0 -0.000277 4.055892 -1.242524 10 1 0 0.000094 1.908986 -2.497412 11 16 0 0.000187 -1.807532 0.000000 12 8 0 -1.245697 -2.542770 0.000000 13 8 0 1.245270 -2.543359 0.000000 14 6 0 0.000158 -0.647589 1.349517 15 1 0 0.875253 -0.780943 2.019005 16 1 0 -0.875092 -0.781553 2.018919 17 6 0 0.000158 -0.647589 -1.349517 18 1 0 0.875253 -0.780943 -2.019005 19 1 0 -0.875092 -0.781553 -2.018919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274416 0.6758150 0.5999697 ********************************************************************** 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 -- -1.17792 -1.11932 -1.04469 -1.03174 -0.99814 Alpha occ. eigenvalues -- -0.91462 -0.89280 -0.79310 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59573 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54855 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48034 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00748 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12245 0.13358 0.13874 0.14558 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17225 Alpha virt. eigenvalues -- 0.17726 0.18792 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956971 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956971 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.842475 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848854 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848854 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842475 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555593 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924333 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924042 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797102 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772906 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772847 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797102 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772906 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772847 Mulliken charges: 1 1 C 0.043029 2 C 0.043029 3 C -0.169651 4 C -0.137210 5 C -0.137210 6 C -0.169651 7 H 0.157525 8 H 0.151146 9 H 0.151146 10 H 0.157525 11 S 2.444407 12 O -0.924333 13 O -0.924042 14 C -0.797102 15 H 0.227094 16 H 0.227153 17 C -0.797102 18 H 0.227094 19 H 0.227153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043029 2 C 0.043029 3 C -0.012127 4 C 0.013936 5 C 0.013936 6 C -0.012127 11 S 2.444407 12 O -0.924333 13 O -0.924042 14 C -0.342854 17 C -0.342854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0041 Y= 5.0178 Z= 0.0000 Tot= 5.0178 N-N= 3.409504237996D+02 E-N=-6.097434834985D+02 KE=-3.445608312771D+01 Symmetry A' KE=-2.210911603424D+01 Symmetry A" KE=-1.234696709348D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|C8H8O2S1|CT1515|12-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.7425333115,-0.7096147222,-0.0917814978|C,0.7425 359814,0.709612423,-0.0917776748|C,1.9449082742,1.40898632,-0.17098730 85|C,3.1510280766,0.6978923783,-0.2505158171|C,3.1510254508,-0.6979028 842,-0.250519577|C,1.944902973,-1.4089927164,-0.1709948994|H,1.9502618 011,2.4974090482,-0.1712260743|H,4.0924966038,1.242517564,-0.312730149 |H,4.0924919289,-1.242531277,-0.3127368431|H,1.9502524047,-2.497415463 5,-0.171239529|S,-1.7582163807,0.0000031105,0.0731725125|O,-2.57376503 57,0.0000078634,-1.1216840437|O,-2.4106035101,0.0000008608,1.363934172 |C,-0.6007820966,1.3495180461,-0.003103694|H,-0.6763200594,2.019003655 2,0.878866371|H,-0.7919905577,2.0189223645,-0.8676518364|C,-0.60078717 41,-1.3495157689,-0.0031109645|H,-0.6763276558,-2.0190058454,0.8788554 937|H,-0.7919981538,-2.0189147102,-0.8676627133||Version=EM64W-G09RevD .01|State=1-A'|HF=-0.1016451|RMSD=7.932e-009|RMSF=5.075e-005|Dipole=1. 9699858,-0.0000034,-0.1281814|PG=CS [SG(O2S1),X(C8H8)]||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:07:39 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Chelatropic Xyl - one convergance\Product OPT TO MIN PM6 C 3-1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7425333115,-0.7096147222,-0.0917814978 C,0,0.7425359814,0.709612423,-0.0917776748 C,0,1.9449082742,1.40898632,-0.1709873085 C,0,3.1510280766,0.6978923783,-0.2505158171 C,0,3.1510254508,-0.6979028842,-0.250519577 C,0,1.944902973,-1.4089927164,-0.1709948994 H,0,1.9502618011,2.4974090482,-0.1712260743 H,0,4.0924966038,1.242517564,-0.312730149 H,0,4.0924919289,-1.242531277,-0.3127368431 H,0,1.9502524047,-2.4974154635,-0.171239529 S,0,-1.7582163807,0.0000031105,0.0731725125 O,0,-2.5737650357,0.0000078634,-1.1216840437 O,0,-2.4106035101,0.0000008608,1.363934172 C,0,-0.6007820966,1.3495180461,-0.003103694 H,0,-0.6763200594,2.0190036552,0.878866371 H,0,-0.7919905577,2.0189223645,-0.8676518364 C,0,-0.6007871741,-1.3495157689,-0.0031109645 H,0,-0.6763276558,-2.0190058454,0.8788554937 H,0,-0.7919981538,-2.0189147102,-0.8676627133 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4024 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4467 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4463 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.7795 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.7795 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.11 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1099 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.11 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1311 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 115.4229 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 124.4459 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1311 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 115.4229 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 124.4459 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4009 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.4131 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.186 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4679 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.5373 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.9947 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4679 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9947 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5373 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4009 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.4131 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.186 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 118.8712 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 109.3458 calculate D2E/DX2 analytically ! ! A21 A(12,11,17) 109.3458 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 109.3691 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 109.3691 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 98.6403 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 105.2569 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 111.5659 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 111.5801 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 112.2796 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 112.2523 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 104.0897 calculate D2E/DX2 analytically ! ! A31 A(1,17,11) 105.2569 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 111.5659 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 111.5801 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 112.2796 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 112.2523 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 104.0897 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -179.9926 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 179.9926 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0032 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9932 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) -179.995 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) 0.0014 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) 0.0041 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) -122.0259 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) 122.009 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,11) 179.9963 calculate D2E/DX2 analytically ! ! D13 D(6,1,17,18) 57.9663 calculate D2E/DX2 analytically ! ! D14 D(6,1,17,19) -57.9988 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0032 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.9932 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 179.995 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) -0.0014 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) -0.0041 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 122.0259 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -122.009 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) -179.9963 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -57.9663 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 57.9988 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0032 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 179.9884 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.9932 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.0152 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.9916 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.9916 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0032 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9932 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9884 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0152 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -114.1034 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 124.3299 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 7.4651 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,2) 114.1479 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -7.4188 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -124.2836 calculate D2E/DX2 analytically ! ! D43 D(17,11,14,2) 0.0056 calculate D2E/DX2 analytically ! ! D44 D(17,11,14,15) -121.5611 calculate D2E/DX2 analytically ! ! D45 D(17,11,14,16) 121.5741 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,1) 114.1034 calculate D2E/DX2 analytically ! ! D47 D(12,11,17,18) -124.3299 calculate D2E/DX2 analytically ! ! D48 D(12,11,17,19) -7.4651 calculate D2E/DX2 analytically ! ! D49 D(13,11,17,1) -114.1479 calculate D2E/DX2 analytically ! ! D50 D(13,11,17,18) 7.4188 calculate D2E/DX2 analytically ! ! D51 D(13,11,17,19) 124.2836 calculate D2E/DX2 analytically ! ! D52 D(14,11,17,1) -0.0056 calculate D2E/DX2 analytically ! ! D53 D(14,11,17,18) 121.5611 calculate D2E/DX2 analytically ! ! D54 D(14,11,17,19) -121.5741 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 0.742533 -0.709615 -0.091781 2 6 0 0.742536 0.709612 -0.091778 3 6 0 1.944908 1.408986 -0.170987 4 6 0 3.151028 0.697892 -0.250516 5 6 0 3.151025 -0.697903 -0.250520 6 6 0 1.944903 -1.408993 -0.170995 7 1 0 1.950262 2.497409 -0.171226 8 1 0 4.092497 1.242518 -0.312730 9 1 0 4.092492 -1.242531 -0.312737 10 1 0 1.950252 -2.497415 -0.171240 11 16 0 -1.758216 0.000003 0.073173 12 8 0 -2.573765 0.000008 -1.121684 13 8 0 -2.410604 0.000001 1.363934 14 6 0 -0.600782 1.349518 -0.003104 15 1 0 -0.676320 2.019004 0.878866 16 1 0 -0.791991 2.018922 -0.867652 17 6 0 -0.600787 -1.349516 -0.003111 18 1 0 -0.676328 -2.019006 0.878855 19 1 0 -0.791998 -2.018915 -0.867663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419227 0.000000 3 C 2.437304 1.393233 0.000000 4 C 2.794122 2.413746 1.402392 0.000000 5 C 2.413746 2.794122 2.428997 1.395795 0.000000 6 C 1.393233 2.437304 2.817979 2.428997 1.402392 7 H 3.427816 2.158965 1.088436 2.164806 3.414402 8 H 3.883541 3.399271 2.158689 1.089427 2.157654 9 H 3.399271 3.883541 3.415077 2.157654 1.089427 10 H 2.158965 3.427816 3.906405 3.414402 2.164806 11 S 2.604710 2.604710 3.969632 4.969155 4.969155 12 O 3.544305 3.544305 4.827779 5.832601 5.832601 13 O 3.544705 3.544705 4.828220 5.833116 5.833116 14 C 2.460160 1.490586 2.551913 3.816007 4.281262 15 H 3.225005 2.160974 2.888798 4.203502 4.827594 16 H 3.225159 2.161260 2.889287 4.203971 4.827978 17 C 1.490586 2.460160 3.757404 4.281262 3.816007 18 H 2.160974 3.225005 4.441191 4.827594 4.203502 19 H 2.161260 3.225159 4.441455 4.827978 4.203971 6 7 8 9 10 6 C 0.000000 7 H 3.906405 0.000000 8 H 3.415077 2.486754 0.000000 9 H 2.158689 4.312346 2.485049 0.000000 10 H 1.088436 4.994825 4.312346 2.486754 0.000000 11 S 3.969632 4.477675 5.993630 5.993630 4.477675 12 O 4.827779 5.254256 6.829149 6.829149 5.254256 13 O 4.828220 5.254609 6.829741 6.829741 5.254609 14 C 3.757404 2.802453 4.704698 5.370420 4.618977 15 H 4.441191 2.868884 4.976389 5.899076 5.329132 16 H 4.441455 2.869478 4.976842 5.899422 5.329371 17 C 2.551913 4.618977 5.370420 4.704698 2.802453 18 H 2.888798 5.329132 5.899076 4.976389 2.868884 19 H 2.889287 5.329371 5.899422 4.976842 2.869478 11 12 13 14 15 11 S 0.000000 12 O 1.446652 0.000000 13 O 1.446262 2.490968 0.000000 14 C 1.779512 2.639140 2.639213 0.000000 15 H 2.428169 3.417432 2.705439 1.109860 0.000000 16 H 2.427916 2.704675 3.417006 1.110003 1.750344 17 C 1.779512 2.639140 2.639213 2.699034 3.482889 18 H 2.428169 3.417432 2.705439 3.482889 4.038010 19 H 2.427916 2.704675 3.417006 3.482867 4.400969 16 17 18 19 16 H 0.000000 17 C 3.482867 0.000000 18 H 4.400969 1.109860 0.000000 19 H 4.037837 1.110003 1.750344 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000017 0.698653 -0.709614 2 6 0 -0.000017 0.698653 0.709614 3 6 0 -0.000017 1.903631 1.408990 4 6 0 -0.000085 3.112371 0.697898 5 6 0 -0.000085 3.112371 -0.697898 6 6 0 -0.000017 1.903631 -1.408990 7 1 0 0.000094 1.908986 2.497412 8 1 0 -0.000277 4.055892 1.242524 9 1 0 -0.000277 4.055892 -1.242524 10 1 0 0.000094 1.908986 -2.497412 11 16 0 0.000187 -1.807532 0.000000 12 8 0 -1.245697 -2.542770 0.000000 13 8 0 1.245270 -2.543359 0.000000 14 6 0 0.000158 -0.647589 1.349517 15 1 0 0.875253 -0.780943 2.019005 16 1 0 -0.875092 -0.781553 2.018919 17 6 0 0.000158 -0.647589 -1.349517 18 1 0 0.875253 -0.780943 -2.019005 19 1 0 -0.875092 -0.781553 -2.018919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274416 0.6758150 0.5999697 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9504237996 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Chelatropic Xyl - one convergance\Product OPT TO MIN PM6 C 3-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902643. 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) = -0.101645098123 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9971 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=1881883. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. LinEq1: Iter= 0 NonCon= 36 RMS=2.38D-01 Max=3.88D+00 NDo= 36 AX will form 36 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=4.50D-02 Max=4.87D-01 NDo= 36 LinEq1: Iter= 2 NonCon= 36 RMS=7.40D-03 Max=6.88D-02 NDo= 36 LinEq1: Iter= 3 NonCon= 36 RMS=1.65D-03 Max=1.50D-02 NDo= 36 LinEq1: Iter= 4 NonCon= 36 RMS=5.42D-04 Max=4.09D-03 NDo= 36 LinEq1: Iter= 5 NonCon= 36 RMS=1.47D-04 Max=1.28D-03 NDo= 36 LinEq1: Iter= 6 NonCon= 34 RMS=2.82D-05 Max=3.37D-04 NDo= 36 LinEq1: Iter= 7 NonCon= 30 RMS=6.93D-06 Max=7.00D-05 NDo= 36 LinEq1: Iter= 8 NonCon= 19 RMS=1.10D-06 Max=8.54D-06 NDo= 36 LinEq1: Iter= 9 NonCon= 8 RMS=1.38D-07 Max=9.66D-07 NDo= 36 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-08 Max=1.16D-07 NDo= 36 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 36 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 80.68 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 -- -1.17792 -1.11932 -1.04469 -1.03174 -0.99814 Alpha occ. eigenvalues -- -0.91462 -0.89280 -0.79310 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59573 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54855 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48034 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00748 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12245 0.13358 0.13874 0.14558 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17225 Alpha virt. eigenvalues -- 0.17726 0.18792 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956971 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956971 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.842475 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848854 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848854 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842475 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555593 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924333 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924042 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797102 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772906 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772847 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797102 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772906 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772847 Mulliken charges: 1 1 C 0.043029 2 C 0.043029 3 C -0.169651 4 C -0.137210 5 C -0.137210 6 C -0.169651 7 H 0.157525 8 H 0.151146 9 H 0.151146 10 H 0.157525 11 S 2.444407 12 O -0.924333 13 O -0.924042 14 C -0.797102 15 H 0.227094 16 H 0.227153 17 C -0.797102 18 H 0.227094 19 H 0.227153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043029 2 C 0.043029 3 C -0.012127 4 C 0.013936 5 C 0.013936 6 C -0.012127 11 S 2.444407 12 O -0.924333 13 O -0.924042 14 C -0.342854 17 C -0.342854 APT charges: 1 1 C 0.143808 2 C 0.143808 3 C -0.190020 4 C -0.187211 5 C -0.187211 6 C -0.190020 7 H 0.187672 8 H 0.190204 9 H 0.190204 10 H 0.187672 11 S 3.458273 12 O -1.256585 13 O -1.256610 14 C -1.157952 15 H 0.270474 16 H 0.270530 17 C -1.157952 18 H 0.270474 19 H 0.270530 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.143808 2 C 0.143808 3 C -0.002348 4 C 0.002993 5 C 0.002993 6 C -0.002348 11 S 3.458273 12 O -1.256585 13 O -1.256610 14 C -0.616949 17 C -0.616949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0041 Y= 5.0178 Z= 0.0000 Tot= 5.0178 N-N= 3.409504237996D+02 E-N=-6.097434835195D+02 KE=-3.445608311668D+01 Symmetry A' KE=-2.210911602733D+01 Symmetry A" KE=-1.234696708935D+01 Exact polarizability: 44.202 -0.002 112.249 0.000 0.000 85.581 Approx polarizability: 34.356 -0.002 83.325 0.000 0.000 76.634 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.2004 -0.1042 -0.0094 1.2247 2.3016 4.1981 Low frequencies --- 51.7092 127.9296 230.5053 Diagonal vibrational polarizability: 100.0251641 45.6484898 41.5337721 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 -- 51.7092 127.9296 230.5053 Red. masses -- 5.0462 3.8457 3.5028 Frc consts -- 0.0079 0.0371 0.1097 IR Inten -- 6.9459 0.0000 11.8055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 0.00 0.00 2 6 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 3 6 0.03 0.00 0.00 0.22 0.00 0.00 0.16 0.00 0.00 4 6 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 5 6 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 6 6 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 0.00 0.00 7 1 0.03 0.00 0.00 0.39 0.00 0.00 0.27 0.00 0.00 8 1 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 0.00 0.00 9 1 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 0.00 0.00 10 1 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 0.00 0.00 11 16 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 12 8 0.13 -0.23 0.00 0.00 0.00 -0.18 -0.01 -0.08 0.00 13 8 0.13 0.23 0.00 0.00 0.00 0.18 -0.01 0.08 0.00 14 6 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 15 1 -0.33 -0.01 0.14 -0.23 -0.07 0.13 -0.19 -0.15 0.13 16 1 -0.33 0.01 -0.14 -0.23 0.07 -0.13 -0.19 0.15 -0.13 17 6 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 18 1 -0.33 -0.01 -0.14 0.23 0.07 0.13 -0.19 -0.15 -0.13 19 1 -0.33 0.01 0.14 0.23 -0.07 -0.13 -0.19 0.15 0.13 4 5 6 A" A' A" Frequencies -- 263.4287 298.7287 299.3129 Red. masses -- 3.2576 10.8266 5.8769 Frc consts -- 0.1332 0.5692 0.3102 IR Inten -- 0.0003 13.8218 19.6887 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 -0.17 -0.01 0.00 -0.03 0.25 2 6 -0.03 0.00 0.00 0.00 -0.17 0.01 0.00 0.03 0.25 3 6 0.02 0.00 0.00 0.00 -0.21 0.03 0.00 0.16 0.04 4 6 0.04 0.00 0.00 0.00 -0.24 0.00 0.00 0.07 -0.16 5 6 -0.04 0.00 0.00 0.00 -0.24 0.00 0.00 -0.07 -0.16 6 6 -0.02 0.00 0.00 0.00 -0.21 -0.03 0.00 -0.16 0.04 7 1 0.03 0.00 0.00 0.00 -0.21 0.03 0.00 0.37 0.04 8 1 0.09 0.00 0.00 0.00 -0.22 -0.02 0.00 0.14 -0.28 9 1 -0.09 0.00 0.00 0.00 -0.22 0.02 0.00 -0.14 -0.28 10 1 -0.03 0.00 0.00 0.00 -0.21 -0.03 0.00 -0.37 0.04 11 16 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.01 12 8 0.00 0.00 0.22 -0.16 0.42 0.00 0.00 0.00 -0.23 13 8 0.00 0.00 -0.22 0.16 0.42 0.00 0.00 0.00 -0.23 14 6 -0.18 0.00 0.00 0.00 -0.08 0.12 0.00 -0.05 0.16 15 1 -0.38 -0.03 0.24 0.00 -0.10 0.11 0.00 -0.10 0.13 16 1 -0.38 0.03 -0.24 0.00 -0.10 0.11 0.00 -0.10 0.13 17 6 0.18 0.00 0.00 0.00 -0.08 -0.12 0.00 0.05 0.16 18 1 0.38 0.03 0.24 0.00 -0.10 -0.11 0.00 0.10 0.13 19 1 0.38 -0.03 -0.24 0.00 -0.10 -0.11 0.00 0.10 0.13 7 8 9 A' A' A" Frequencies -- 324.9421 404.0603 450.0342 Red. masses -- 2.6818 2.5577 6.7349 Frc consts -- 0.1668 0.2460 0.8037 IR Inten -- 7.3871 14.1410 154.1370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.20 0.00 0.00 0.00 0.02 -0.18 2 6 -0.01 0.00 0.00 0.20 0.00 0.00 0.00 -0.02 -0.18 3 6 0.01 0.00 0.00 -0.17 0.00 0.00 0.00 -0.11 -0.08 4 6 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 -0.05 0.05 5 6 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.05 0.05 6 6 0.01 0.00 0.00 -0.17 0.00 0.00 0.00 0.11 -0.08 7 1 0.03 0.00 0.00 -0.57 0.00 0.00 0.00 -0.23 -0.08 8 1 -0.04 0.00 0.00 0.12 0.00 0.00 0.00 -0.11 0.15 9 1 -0.04 0.00 0.00 0.12 0.00 0.00 0.00 0.11 0.15 10 1 0.03 0.00 0.00 -0.57 0.00 0.00 0.00 0.23 -0.08 11 16 0.12 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.27 12 8 0.02 0.17 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.23 13 8 0.02 -0.17 0.00 -0.01 0.02 0.00 0.00 0.00 -0.23 14 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.13 15 1 -0.36 0.01 0.30 -0.12 -0.13 0.12 0.00 0.30 0.17 16 1 -0.36 -0.01 -0.30 -0.12 0.13 -0.12 0.00 0.30 0.17 17 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.13 18 1 -0.36 0.01 -0.30 -0.12 -0.13 -0.12 0.00 -0.30 0.17 19 1 -0.36 -0.01 0.30 -0.12 0.13 0.12 0.00 -0.30 0.17 10 11 12 A" A' A" Frequencies -- 455.0259 495.8653 535.1835 Red. masses -- 2.3523 12.6017 6.0896 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0001 138.0117 1.5856 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 0.00 0.01 -0.01 0.00 -0.22 -0.05 2 6 -0.13 0.00 0.00 0.00 0.01 0.01 0.00 0.22 -0.05 3 6 -0.09 0.00 0.00 0.00 -0.13 0.16 0.00 0.18 0.10 4 6 0.19 0.00 0.00 0.00 -0.25 0.00 0.00 0.20 0.17 5 6 -0.19 0.00 0.00 0.00 -0.25 0.00 0.00 -0.20 0.17 6 6 0.09 0.00 0.00 0.00 -0.13 -0.16 0.00 -0.18 0.10 7 1 -0.20 0.00 0.00 0.00 -0.14 0.15 0.00 0.04 0.10 8 1 0.56 0.00 0.00 0.00 -0.19 -0.09 0.00 0.28 0.00 9 1 -0.56 0.00 0.00 0.00 -0.19 0.09 0.00 -0.28 0.00 10 1 0.20 0.00 0.00 0.00 -0.14 -0.15 0.00 -0.04 0.10 11 16 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.36 -0.17 0.00 0.00 0.00 -0.06 13 8 0.00 0.00 0.00 -0.36 -0.17 0.00 0.00 0.00 -0.06 14 6 0.00 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 15 1 0.13 0.10 -0.13 -0.02 0.09 0.15 0.01 0.27 -0.12 16 1 0.13 -0.10 0.13 0.02 0.09 0.15 -0.01 0.28 -0.12 17 6 0.00 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 18 1 -0.13 -0.10 -0.13 -0.02 0.09 -0.15 -0.01 -0.27 -0.12 19 1 -0.13 0.10 0.13 0.02 0.09 -0.15 0.01 -0.28 -0.12 13 14 15 A' A" A' Frequencies -- 586.9514 637.9925 796.5791 Red. masses -- 6.5185 2.5556 1.1838 Frc consts -- 1.3231 0.6129 0.4426 IR Inten -- 18.4443 0.0000 43.9278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 0.00 0.23 0.00 0.00 -0.02 0.00 0.00 2 6 0.00 0.18 0.00 -0.23 0.00 0.00 -0.02 0.00 0.00 3 6 0.00 0.00 0.31 0.10 0.00 0.00 0.05 0.00 0.00 4 6 0.00 -0.20 0.02 -0.08 0.00 0.00 0.06 0.00 0.00 5 6 0.00 -0.20 -0.02 0.08 0.00 0.00 0.06 0.00 0.00 6 6 0.00 0.00 -0.31 -0.10 0.00 0.00 0.05 0.00 0.00 7 1 0.00 -0.01 0.29 0.41 0.00 0.00 -0.39 0.00 0.00 8 1 0.00 -0.08 -0.17 -0.23 0.00 0.00 -0.56 0.00 0.00 9 1 0.00 -0.08 0.17 0.23 0.00 0.00 -0.56 0.00 0.00 10 1 0.00 -0.01 -0.29 -0.41 0.00 0.00 -0.39 0.00 0.00 11 16 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.09 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.00 13 8 0.09 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 14 6 0.00 0.11 -0.20 -0.06 0.00 0.00 -0.04 0.00 0.00 15 1 0.02 0.16 -0.21 0.15 0.18 -0.22 0.06 0.06 -0.09 16 1 -0.02 0.16 -0.21 0.15 -0.18 0.22 0.06 -0.06 0.10 17 6 0.00 0.11 0.20 0.06 0.00 0.00 -0.04 0.00 0.00 18 1 0.02 0.16 0.21 -0.15 -0.18 -0.22 0.06 0.06 0.09 19 1 -0.02 0.16 0.21 -0.15 0.18 0.22 0.06 -0.06 -0.10 16 17 18 A' A" A" Frequencies -- 797.9056 824.5959 850.0602 Red. masses -- 4.5346 5.8579 6.3763 Frc consts -- 1.7009 2.3468 2.7147 IR Inten -- 40.0698 15.4397 198.9809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.09 -0.05 0.00 0.00 0.02 2 6 0.00 0.01 0.01 0.00 -0.09 -0.05 0.00 0.00 0.02 3 6 0.00 0.03 0.06 0.00 0.05 -0.24 0.00 0.05 0.01 4 6 0.00 -0.03 0.01 0.00 0.28 0.17 0.00 0.08 0.01 5 6 0.00 -0.03 -0.01 0.00 -0.28 0.17 0.00 -0.08 0.01 6 6 0.00 0.03 -0.06 0.00 -0.05 -0.24 0.00 -0.05 0.01 7 1 0.00 0.04 0.06 0.00 -0.15 -0.22 0.00 0.10 0.01 8 1 0.01 0.01 -0.06 0.00 0.30 0.08 0.00 0.13 -0.09 9 1 0.01 0.01 0.06 0.00 -0.30 0.08 0.00 -0.13 -0.09 10 1 0.00 0.04 -0.06 0.00 0.15 -0.22 0.00 -0.10 0.01 11 16 0.00 -0.12 0.00 0.00 0.00 -0.04 0.00 0.00 0.25 12 8 -0.07 -0.04 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 13 8 0.07 -0.04 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 14 6 0.00 0.15 0.32 0.00 -0.13 0.14 0.00 -0.24 -0.30 15 1 -0.02 0.26 0.32 -0.02 -0.20 0.13 0.03 -0.25 -0.27 16 1 0.02 0.26 0.32 0.02 -0.20 0.13 -0.03 -0.25 -0.27 17 6 0.00 0.15 -0.32 0.00 0.13 0.14 0.00 0.24 -0.30 18 1 -0.02 0.26 -0.32 0.02 0.20 0.13 -0.03 0.25 -0.27 19 1 0.02 0.26 -0.32 -0.02 0.20 0.13 0.03 0.25 -0.27 19 20 21 A" A' A' Frequencies -- 874.6415 885.0033 900.1957 Red. masses -- 1.4868 2.9401 1.8410 Frc consts -- 0.6701 1.3567 0.8790 IR Inten -- 0.0001 9.9419 60.1180 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 0.03 -0.11 0.05 0.00 0.00 2 6 -0.06 0.00 0.00 0.00 0.03 0.11 0.05 0.00 0.00 3 6 -0.06 0.00 0.00 0.00 0.08 0.17 0.02 0.00 0.00 4 6 -0.03 0.00 0.00 0.00 0.06 0.00 -0.05 0.00 0.00 5 6 0.03 0.00 0.00 0.00 0.06 0.00 -0.05 0.00 0.00 6 6 0.06 0.00 0.00 0.00 0.08 -0.17 0.02 0.00 0.00 7 1 0.42 0.00 0.00 0.00 0.26 0.16 -0.07 0.00 0.00 8 1 0.18 0.00 0.00 0.00 0.13 -0.10 0.29 0.00 0.00 9 1 -0.18 0.00 0.00 0.00 0.13 0.10 0.29 0.00 0.00 10 1 -0.42 0.00 0.00 0.00 0.26 -0.16 -0.07 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 0.06 0.00 13 8 0.00 0.00 0.01 0.00 0.00 0.00 0.06 -0.06 0.00 14 6 0.12 0.00 0.00 0.00 -0.17 0.08 -0.15 0.00 0.00 15 1 -0.16 0.07 0.32 -0.03 -0.37 0.08 0.18 -0.06 -0.39 16 1 -0.16 -0.07 -0.32 0.03 -0.37 0.08 0.18 0.06 0.39 17 6 -0.12 0.00 0.00 0.00 -0.17 -0.08 -0.15 0.00 0.00 18 1 0.16 -0.07 0.32 -0.03 -0.37 -0.08 0.18 -0.06 0.39 19 1 0.16 0.07 -0.32 0.03 -0.37 -0.08 0.18 0.06 -0.39 22 23 24 A" A' A" Frequencies -- 913.2512 956.5001 983.6473 Red. masses -- 1.4435 1.4838 1.6450 Frc consts -- 0.7094 0.7998 0.9378 IR Inten -- 0.0000 1.8365 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 2 6 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 3 6 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 4 6 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 5 6 0.05 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 6 6 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 7 1 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 0.00 0.00 8 1 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 0.00 0.00 9 1 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 0.00 0.00 10 1 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 0.00 0.00 11 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 14 6 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 15 1 0.09 -0.16 -0.21 0.03 -0.17 -0.10 0.00 0.07 0.02 16 1 0.09 0.16 0.21 0.03 0.17 0.10 0.00 -0.07 -0.02 17 6 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.16 -0.21 0.03 -0.17 0.10 0.00 -0.07 0.02 19 1 -0.09 -0.16 0.21 0.03 0.17 -0.10 0.00 0.07 -0.02 25 26 27 A' A' A" Frequencies -- 1028.3976 1036.0536 1052.3919 Red. masses -- 15.5796 1.2138 1.1908 Frc consts -- 9.7080 0.7677 0.7771 IR Inten -- 428.2758 94.2254 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.05 -0.06 0.00 0.00 -0.08 0.00 0.00 2 6 0.00 -0.03 -0.05 -0.06 0.00 0.00 0.08 0.00 0.00 3 6 0.00 0.08 0.04 0.03 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 -0.01 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.08 -0.04 0.03 0.00 0.00 0.02 0.00 0.00 7 1 -0.01 -0.03 0.04 -0.16 0.00 0.00 0.08 0.00 0.00 8 1 0.00 0.10 -0.14 0.02 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.10 0.14 0.02 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.03 -0.04 -0.16 0.00 0.00 -0.08 0.00 0.00 11 16 0.00 -0.35 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 12 8 0.50 0.32 0.00 0.03 0.02 0.00 0.00 0.00 0.00 13 8 -0.50 0.32 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 14 6 0.00 -0.03 0.03 0.04 0.00 0.00 -0.04 0.00 0.00 15 1 0.05 0.10 -0.07 -0.05 -0.48 0.00 0.04 0.49 0.02 16 1 -0.05 0.13 -0.07 -0.05 0.48 0.00 0.04 -0.49 -0.02 17 6 0.00 -0.03 -0.03 0.04 0.00 0.00 0.04 0.00 0.00 18 1 0.05 0.10 0.07 -0.05 -0.48 0.00 -0.04 -0.49 0.02 19 1 -0.05 0.13 0.07 -0.05 0.48 0.00 -0.04 0.49 -0.02 28 29 30 A' A' A" Frequencies -- 1076.1419 1136.8779 1146.4216 Red. masses -- 3.4549 1.4859 1.5249 Frc consts -- 2.3574 1.1315 1.1808 IR Inten -- 73.5535 16.3717 9.9496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 2 6 0.00 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 3 6 0.00 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 4 6 0.00 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 5 6 0.00 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 6 6 0.00 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 7 1 0.00 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 8 1 0.00 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 9 1 0.00 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 10 1 0.00 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 11 16 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 12 8 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 15 1 -0.01 0.00 0.03 -0.01 0.03 0.01 0.05 0.08 -0.08 16 1 0.01 0.00 0.03 0.01 0.03 0.01 -0.05 0.08 -0.08 17 6 0.00 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 18 1 -0.01 0.00 -0.03 -0.01 0.03 -0.01 -0.05 -0.08 -0.08 19 1 0.01 0.00 -0.03 0.01 0.03 -0.01 0.05 -0.08 -0.08 31 32 33 A' A" A' Frequencies -- 1185.6945 1204.2255 1209.1069 Red. masses -- 6.3947 1.1304 1.1624 Frc consts -- 5.2969 0.9659 1.0012 IR Inten -- 648.4210 128.8515 29.8252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 7 1 0.01 0.00 0.00 0.00 -0.24 -0.01 0.00 0.11 0.01 8 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.16 9 1 0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.16 10 1 0.01 0.00 0.00 0.00 0.24 -0.01 0.00 0.11 -0.01 11 16 0.30 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 8 -0.25 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.26 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.00 0.00 0.00 0.04 0.06 0.00 -0.05 -0.06 15 1 0.10 -0.33 -0.26 0.26 -0.18 -0.34 -0.27 0.19 0.34 16 1 0.09 0.33 0.26 -0.26 -0.18 -0.34 0.27 0.19 0.35 17 6 -0.07 0.00 0.00 0.00 -0.04 0.06 0.00 -0.05 0.06 18 1 0.10 -0.33 0.26 -0.26 0.18 -0.34 -0.27 0.19 -0.34 19 1 0.09 0.33 -0.26 0.26 0.18 -0.34 0.27 0.19 -0.35 34 35 36 A" A' A' Frequencies -- 1219.2251 1232.4049 1246.4153 Red. masses -- 1.1973 1.2285 1.3699 Frc consts -- 1.0487 1.0993 1.2539 IR Inten -- 60.1294 115.4494 287.2253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.03 0.00 -0.02 0.03 0.00 -0.03 -0.03 2 6 0.00 0.07 -0.03 0.00 -0.02 -0.03 0.00 -0.03 0.03 3 6 0.00 0.03 0.00 0.00 0.05 0.02 0.00 -0.05 0.04 4 6 0.00 -0.02 -0.01 0.00 -0.02 0.05 0.00 0.06 -0.02 5 6 0.00 0.02 -0.01 0.00 -0.02 -0.05 0.00 0.06 0.02 6 6 0.00 -0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 -0.04 7 1 0.00 -0.05 0.00 0.00 0.31 0.02 0.00 -0.05 0.04 8 1 0.00 -0.15 0.22 0.00 -0.25 0.44 0.00 0.20 -0.26 9 1 0.00 0.15 0.22 0.00 -0.25 -0.44 0.00 0.20 0.26 10 1 0.00 0.05 0.00 0.00 0.31 -0.02 0.00 -0.05 -0.04 11 16 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 15 1 -0.18 -0.39 0.14 0.16 0.14 -0.16 0.15 0.39 -0.09 16 1 0.18 -0.40 0.14 -0.16 0.14 -0.16 -0.15 0.39 -0.09 17 6 0.00 -0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 18 1 0.18 0.39 0.14 0.16 0.14 0.16 0.15 0.39 0.09 19 1 -0.18 0.40 0.14 -0.16 0.14 0.16 -0.15 0.39 0.09 37 38 39 A" A" A' Frequencies -- 1256.0514 1288.5986 1374.2644 Red. masses -- 1.9399 1.5765 3.9682 Frc consts -- 1.8032 1.5423 4.4155 IR Inten -- 61.8444 0.9841 56.1477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 2 6 0.00 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 3 6 0.00 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 4 6 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 5 6 0.00 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 6 6 0.00 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 7 1 0.00 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 8 1 0.00 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 9 1 0.00 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 10 1 0.00 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 11 16 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 13 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 14 6 0.00 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 15 1 -0.13 0.03 0.11 -0.02 -0.22 -0.04 0.04 0.15 0.04 16 1 0.13 0.03 0.11 0.02 -0.22 -0.04 -0.04 0.15 0.04 17 6 0.00 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 18 1 0.13 -0.03 0.11 0.02 0.22 -0.04 0.04 0.15 -0.04 19 1 -0.13 -0.03 0.11 -0.02 0.22 -0.04 -0.04 0.15 -0.04 40 41 42 A" A' A' Frequencies -- 1498.2497 1519.1090 1641.9466 Red. masses -- 5.1492 5.5919 10.3465 Frc consts -- 6.8101 7.6030 16.4347 IR Inten -- 6.8864 75.8666 0.8654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 2 6 0.00 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 3 6 0.00 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 4 6 0.00 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 5 6 0.00 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 6 6 0.00 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.08 0.21 7 1 0.00 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 8 1 0.00 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 9 1 0.00 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 10 1 0.00 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 15 1 -0.01 0.05 0.03 -0.02 -0.13 0.02 0.02 0.09 0.02 16 1 0.01 0.05 0.03 0.02 -0.13 0.02 -0.02 0.09 0.02 17 6 0.00 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 18 1 0.01 -0.05 0.03 -0.02 -0.13 -0.02 0.02 0.09 -0.02 19 1 -0.01 -0.05 0.03 0.02 -0.13 -0.02 -0.02 0.09 -0.02 43 44 45 A" A" A' Frequencies -- 1659.8792 2657.8608 2659.1644 Red. masses -- 11.3495 1.0841 1.0854 Frc consts -- 18.4238 4.5120 4.5218 IR Inten -- 2.9072 0.0026 325.0480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.05 -0.01 -0.06 0.00 0.00 0.06 0.00 0.00 15 1 0.03 -0.03 -0.02 0.37 -0.07 0.32 -0.38 0.07 -0.32 16 1 -0.03 -0.03 -0.02 0.38 0.07 -0.32 -0.38 -0.07 0.32 17 6 0.00 -0.05 -0.01 0.06 0.00 0.00 0.06 0.00 0.00 18 1 -0.03 0.03 -0.02 -0.37 0.07 0.32 -0.38 0.07 0.32 19 1 0.03 0.03 -0.02 -0.38 -0.07 -0.32 -0.38 -0.07 -0.32 46 47 48 A" A' A" Frequencies -- 2740.0792 2745.4361 2747.1657 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6442 4.6769 4.7536 IR Inten -- 257.1334 24.6035 4.1467 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 6 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 7 1 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 8 1 0.00 -0.06 -0.03 0.00 -0.01 -0.01 0.00 0.55 0.32 9 1 0.00 0.06 -0.03 0.00 -0.01 0.01 0.00 -0.55 0.32 10 1 0.00 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.04 0.00 0.01 -0.04 0.00 0.00 0.01 15 1 -0.39 0.06 -0.29 0.38 -0.06 0.29 -0.06 0.01 -0.05 16 1 0.39 0.06 -0.29 -0.38 -0.06 0.29 0.06 0.01 -0.05 17 6 0.00 0.01 0.04 0.00 0.01 0.04 0.00 0.00 0.01 18 1 0.39 -0.06 -0.29 0.38 -0.06 -0.29 0.06 -0.01 -0.05 19 1 -0.39 -0.06 -0.29 -0.38 -0.06 -0.29 -0.06 -0.01 -0.05 49 50 51 A' A" A' Frequencies -- 2753.7955 2758.2594 2767.5147 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7809 4.8062 4.8659 IR Inten -- 88.9339 329.7151 80.8429 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 5 6 0.00 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 6 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 7 1 0.00 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 8 1 0.00 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 9 1 0.00 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 10 1 0.00 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 15 1 0.06 -0.01 0.05 0.05 -0.01 0.04 0.08 -0.01 0.06 16 1 -0.06 -0.01 0.05 -0.05 -0.01 0.04 -0.08 -0.01 0.06 17 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.06 -0.01 -0.05 -0.05 0.01 0.04 0.08 -0.01 -0.06 19 1 -0.06 -0.01 -0.05 0.05 0.01 0.04 -0.08 -0.01 -0.06 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 714.058522670.466183008.05405 X -0.00003 0.00000 1.00000 Y 1.00000 0.00000 0.00003 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52744 0.67582 0.59997 Zero-point vibrational energy 357592.4 (Joules/Mol) 85.46663 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.40 184.06 331.65 379.01 429.80 (Kelvin) 430.64 467.52 581.35 647.50 654.68 713.44 770.01 844.49 917.93 1146.10 1148.01 1186.41 1223.05 1258.41 1273.32 1295.18 1313.96 1376.19 1415.25 1479.63 1490.65 1514.16 1548.33 1635.71 1649.44 1705.95 1732.61 1739.63 1754.19 1773.15 1793.31 1807.18 1854.00 1977.26 2155.64 2185.66 2362.39 2388.19 3824.06 3825.94 3942.36 3950.07 3952.55 3962.09 3968.52 3981.83 Zero-point correction= 0.136200 (Hartree/Particle) Thermal correction to Energy= 0.145231 Thermal correction to Enthalpy= 0.146175 Thermal correction to Gibbs Free Energy= 0.101645 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043586 Sum of electronic and thermal Enthalpies= 0.044530 Sum of electronic and thermal Free Energies= 0.000000 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.134 35.996 93.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.357 30.034 22.329 Vibration 1 0.596 1.977 4.751 Vibration 2 0.611 1.925 2.977 Vibration 3 0.652 1.794 1.875 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176507D-46 -46.753237 -107.653308 Total V=0 0.783730D+16 15.894166 36.597670 Vib (Bot) 0.240491D-60 -60.618901 -139.580178 Vib (Bot) 1 0.399712D+01 0.601748 1.385575 Vib (Bot) 2 0.159440D+01 0.202596 0.466495 Vib (Bot) 3 0.854275D+00 -0.068403 -0.157503 Vib (Bot) 4 0.736072D+00 -0.133080 -0.306427 Vib (Bot) 5 0.637075D+00 -0.195809 -0.450868 Vib (Bot) 6 0.635623D+00 -0.196800 -0.453149 Vib (Bot) 7 0.576792D+00 -0.238980 -0.550273 Vib (Bot) 8 0.439798D+00 -0.356746 -0.821439 Vib (Bot) 9 0.381043D+00 -0.419026 -0.964842 Vib (Bot) 10 0.375332D+00 -0.425584 -0.979943 Vib (Bot) 11 0.332661D+00 -0.477998 -1.100630 Vib (Bot) 12 0.297385D+00 -0.526681 -1.212727 Vib (Bot) 13 0.257807D+00 -0.588706 -1.355545 Vib (V=0) 0.106783D+03 2.028502 4.670799 Vib (V=0) 1 0.452828D+01 0.655933 1.510341 Vib (V=0) 2 0.217096D+01 0.336651 0.775168 Vib (V=0) 3 0.148984D+01 0.173140 0.398669 Vib (V=0) 4 0.138983D+01 0.142962 0.329183 Vib (V=0) 5 0.130985D+01 0.117223 0.269916 Vib (V=0) 6 0.130871D+01 0.116844 0.269044 Vib (V=0) 7 0.126334D+01 0.101521 0.233760 Vib (V=0) 8 0.116590D+01 0.066661 0.153493 Vib (V=0) 9 0.112864D+01 0.052557 0.121017 Vib (V=0) 10 0.112520D+01 0.051230 0.117960 Vib (V=0) 11 0.110055D+01 0.041611 0.095813 Vib (V=0) 12 0.108175D+01 0.034129 0.078584 Vib (V=0) 13 0.106255D+01 0.026350 0.060673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857333D+06 5.933150 13.661582 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009524 0.000010572 -0.000004224 2 6 0.000009524 -0.000010572 -0.000004224 3 6 0.000008024 -0.000031144 0.000003993 4 6 -0.000037878 0.000000827 -0.000008714 5 6 -0.000037878 -0.000000827 -0.000008715 6 6 0.000008024 0.000031144 0.000003993 7 1 -0.000001781 -0.000007656 -0.000004090 8 1 -0.000005623 -0.000003719 0.000007059 9 1 -0.000005623 0.000003719 0.000007059 10 1 -0.000001781 0.000007656 -0.000004090 11 16 -0.000015856 0.000000001 -0.000288982 12 8 0.000082131 -0.000000001 0.000153066 13 8 -0.000058954 0.000000000 0.000125843 14 6 0.000020262 -0.000010498 -0.000033703 15 1 -0.000015980 0.000013794 0.000024817 16 1 0.000019792 -0.000017764 0.000019898 17 6 0.000020262 0.000010498 -0.000033703 18 1 -0.000015980 -0.000013794 0.000024817 19 1 0.000019792 0.000017764 0.000019898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288982 RMS 0.000050749 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000172725 RMS 0.000024556 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07697 0.07738 Eigenvalues --- 0.08941 0.09143 0.10737 0.10892 0.10960 Eigenvalues --- 0.10967 0.14915 0.15376 0.15465 0.16229 Eigenvalues --- 0.16735 0.21591 0.22423 0.24280 0.25033 Eigenvalues --- 0.25134 0.26292 0.26404 0.27465 0.28071 Eigenvalues --- 0.28308 0.28531 0.36956 0.39091 0.46342 Eigenvalues --- 0.46728 0.51620 0.52339 0.53743 0.54462 Eigenvalues --- 0.68748 Angle between quadratic step and forces= 65.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017200 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.29D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68195 -0.00003 0.00000 -0.00008 -0.00008 2.68187 R2 2.63283 -0.00004 0.00000 -0.00003 -0.00003 2.63280 R3 2.81680 -0.00003 0.00000 -0.00006 -0.00006 2.81674 R4 2.63283 -0.00004 0.00000 -0.00003 -0.00003 2.63280 R5 2.81680 -0.00003 0.00000 -0.00006 -0.00006 2.81674 R6 2.65014 -0.00005 0.00000 -0.00010 -0.00010 2.65004 R7 2.05685 -0.00001 0.00000 -0.00002 -0.00002 2.05683 R8 2.63767 -0.00003 0.00000 0.00000 0.00000 2.63767 R9 2.05872 -0.00001 0.00000 -0.00001 -0.00001 2.05870 R10 2.65014 -0.00005 0.00000 -0.00010 -0.00010 2.65004 R11 2.05872 -0.00001 0.00000 -0.00001 -0.00001 2.05870 R12 2.05685 -0.00001 0.00000 -0.00002 -0.00002 2.05683 R13 2.73378 -0.00017 0.00000 -0.00040 -0.00040 2.73338 R14 2.73304 0.00014 0.00000 0.00034 0.00034 2.73338 R15 3.36279 -0.00001 0.00000 -0.00001 -0.00001 3.36278 R16 3.36279 -0.00001 0.00000 -0.00001 -0.00001 3.36278 R17 2.09733 0.00003 0.00000 0.00014 0.00014 2.09747 R18 2.09760 -0.00003 0.00000 -0.00013 -0.00013 2.09747 R19 2.09733 0.00003 0.00000 0.00014 0.00014 2.09747 R20 2.09760 -0.00003 0.00000 -0.00013 -0.00013 2.09747 A1 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A2 2.01451 0.00001 0.00000 0.00002 0.00002 2.01453 A3 2.17199 -0.00001 0.00000 -0.00002 -0.00002 2.17197 A4 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A5 2.01451 0.00001 0.00000 0.00002 0.00002 2.01453 A6 2.17199 -0.00001 0.00000 -0.00002 -0.00002 2.17197 A7 2.08394 0.00000 0.00000 -0.00001 -0.00001 2.08393 A8 2.10160 0.00000 0.00000 -0.00002 -0.00002 2.10158 A9 2.09764 0.00000 0.00000 0.00003 0.00003 2.09768 A10 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A11 2.08632 0.00000 0.00000 0.00002 0.00002 2.08634 A12 2.09430 0.00000 0.00000 -0.00003 -0.00003 2.09428 A13 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A14 2.09430 0.00000 0.00000 -0.00003 -0.00003 2.09428 A15 2.08632 0.00000 0.00000 0.00002 0.00002 2.08634 A16 2.08394 0.00000 0.00000 -0.00001 -0.00001 2.08393 A17 2.10160 0.00000 0.00000 -0.00002 -0.00002 2.10158 A18 2.09764 0.00000 0.00000 0.00003 0.00003 2.09768 A19 2.07469 -0.00001 0.00000 -0.00007 -0.00007 2.07463 A20 1.90845 0.00001 0.00000 0.00023 0.00023 1.90867 A21 1.90845 0.00001 0.00000 0.00023 0.00023 1.90867 A22 1.90885 0.00000 0.00000 -0.00018 -0.00018 1.90867 A23 1.90885 0.00000 0.00000 -0.00018 -0.00018 1.90867 A24 1.72160 -0.00001 0.00000 -0.00002 -0.00002 1.72158 A25 1.83708 0.00000 0.00000 -0.00001 -0.00001 1.83707 A26 1.94719 0.00001 0.00000 0.00013 0.00013 1.94732 A27 1.94744 -0.00001 0.00000 -0.00012 -0.00012 1.94732 A28 1.95965 -0.00001 0.00000 -0.00025 -0.00025 1.95940 A29 1.95917 0.00001 0.00000 0.00022 0.00022 1.95940 A30 1.81671 0.00000 0.00000 0.00003 0.00003 1.81673 A31 1.83708 0.00000 0.00000 -0.00001 -0.00001 1.83707 A32 1.94719 0.00001 0.00000 0.00013 0.00013 1.94732 A33 1.94744 -0.00001 0.00000 -0.00012 -0.00012 1.94732 A34 1.95965 -0.00001 0.00000 -0.00025 -0.00025 1.95940 A35 1.95917 0.00001 0.00000 0.00022 0.00022 1.95940 A36 1.81671 0.00000 0.00000 0.00003 0.00003 1.81673 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14146 0.00000 0.00000 -0.00013 -0.00013 3.14159 D3 3.14146 0.00000 0.00000 0.00013 0.00013 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D6 3.14147 0.00000 0.00000 0.00012 0.00012 -3.14159 D7 -3.14151 0.00000 0.00000 -0.00009 -0.00009 3.14159 D8 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D9 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D10 -2.12975 0.00001 0.00000 0.00017 0.00017 -2.12959 D11 2.12946 0.00001 0.00000 0.00013 0.00013 2.12959 D12 3.14153 0.00000 0.00000 0.00007 0.00007 -3.14159 D13 1.01170 0.00001 0.00000 0.00030 0.00030 1.01201 D14 -1.01227 0.00000 0.00000 0.00026 0.00026 -1.01201 D15 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D16 -3.14147 0.00000 0.00000 -0.00012 -0.00012 3.14159 D17 3.14151 0.00000 0.00000 0.00009 0.00009 -3.14159 D18 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D19 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D20 2.12975 -0.00001 0.00000 -0.00017 -0.00017 2.12959 D21 -2.12946 -0.00001 0.00000 -0.00013 -0.00013 -2.12959 D22 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D23 -1.01170 -0.00001 0.00000 -0.00030 -0.00030 -1.01201 D24 1.01227 0.00000 0.00000 -0.00026 -0.00026 1.01201 D25 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D26 3.14139 0.00000 0.00000 0.00020 0.00020 -3.14159 D27 3.14147 0.00000 0.00000 0.00012 0.00012 -3.14159 D28 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14145 0.00000 0.00000 0.00015 0.00015 3.14159 D31 -3.14145 0.00000 0.00000 -0.00015 -0.00015 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D34 -3.14147 0.00000 0.00000 -0.00012 -0.00012 3.14159 D35 -3.14139 0.00000 0.00000 -0.00020 -0.00020 3.14159 D36 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D37 -1.99148 0.00000 0.00000 -0.00041 -0.00041 -1.99189 D38 2.16997 -0.00001 0.00000 -0.00042 -0.00042 2.16954 D39 0.13029 -0.00001 0.00000 -0.00044 -0.00044 0.12985 D40 1.99226 0.00000 0.00000 -0.00036 -0.00036 1.99189 D41 -0.12948 0.00000 0.00000 -0.00037 -0.00037 -0.12985 D42 -2.16916 -0.00001 0.00000 -0.00039 -0.00039 -2.16954 D43 0.00010 0.00001 0.00000 -0.00010 -0.00010 0.00000 D44 -2.12164 0.00000 0.00000 -0.00011 -0.00011 -2.12175 D45 2.12187 0.00000 0.00000 -0.00012 -0.00012 2.12175 D46 1.99148 0.00000 0.00000 0.00041 0.00041 1.99189 D47 -2.16997 0.00001 0.00000 0.00042 0.00042 -2.16954 D48 -0.13029 0.00001 0.00000 0.00044 0.00044 -0.12985 D49 -1.99226 0.00000 0.00000 0.00036 0.00036 -1.99189 D50 0.12948 0.00000 0.00000 0.00037 0.00037 0.12985 D51 2.16916 0.00001 0.00000 0.00039 0.00039 2.16954 D52 -0.00010 -0.00001 0.00000 0.00010 0.00010 0.00000 D53 2.12164 0.00000 0.00000 0.00011 0.00011 2.12175 D54 -2.12187 0.00000 0.00000 0.00012 0.00012 -2.12175 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000664 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-1.034709D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4467 -DE/DX = -0.0002 ! ! R14 R(11,13) 1.4463 -DE/DX = 0.0001 ! ! R15 R(11,14) 1.7795 -DE/DX = 0.0 ! ! R16 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1099 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1099 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1311 -DE/DX = 0.0 ! ! A2 A(2,1,17) 115.4229 -DE/DX = 0.0 ! ! A3 A(6,1,17) 124.4459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1311 -DE/DX = 0.0 ! ! A5 A(1,2,14) 115.4229 -DE/DX = 0.0 ! ! A6 A(3,2,14) 124.4459 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4009 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4131 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.186 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4679 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5373 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.9947 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4679 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9947 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5373 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4009 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4131 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.186 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.8712 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.3458 -DE/DX = 0.0 ! ! A21 A(12,11,17) 109.3458 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3691 -DE/DX = 0.0 ! ! A23 A(13,11,17) 109.3691 -DE/DX = 0.0 ! ! A24 A(14,11,17) 98.6403 -DE/DX = 0.0 ! ! A25 A(2,14,11) 105.2569 -DE/DX = 0.0 ! ! A26 A(2,14,15) 111.5659 -DE/DX = 0.0 ! ! A27 A(2,14,16) 111.5801 -DE/DX = 0.0 ! ! A28 A(11,14,15) 112.2796 -DE/DX = 0.0 ! ! A29 A(11,14,16) 112.2523 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0897 -DE/DX = 0.0 ! ! A31 A(1,17,11) 105.2569 -DE/DX = 0.0 ! ! A32 A(1,17,18) 111.5659 -DE/DX = 0.0 ! ! A33 A(1,17,19) 111.5801 -DE/DX = 0.0 ! ! A34 A(11,17,18) 112.2796 -DE/DX = 0.0 ! ! A35 A(11,17,19) 112.2523 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0897 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0074 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -180.0074 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0032 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -180.0068 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) 180.005 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) 0.0014 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) 0.0041 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) -122.0259 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) 122.009 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) -180.0037 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) 57.9663 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) -57.9988 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0032 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 180.0068 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) -180.005 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) -0.0014 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) -0.0041 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 122.0259 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -122.009 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) 180.0037 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -57.9663 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 57.9988 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0032 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) -180.0116 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -180.0068 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.0152 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.9916 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.9916 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0032 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 180.0068 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 180.0116 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0152 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -114.1034 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 124.3299 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 7.4651 -DE/DX = 0.0 ! ! D40 D(13,11,14,2) 114.1479 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -7.4188 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -124.2836 -DE/DX = 0.0 ! ! D43 D(17,11,14,2) 0.0056 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -121.5611 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 121.5741 -DE/DX = 0.0 ! ! D46 D(12,11,17,1) 114.1034 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -124.3299 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -7.4651 -DE/DX = 0.0 ! ! D49 D(13,11,17,1) -114.1479 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 7.4188 -DE/DX = 0.0 ! ! D51 D(13,11,17,19) 124.2836 -DE/DX = 0.0 ! ! D52 D(14,11,17,1) -0.0056 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) 121.5611 -DE/DX = 0.0 ! ! D54 D(14,11,17,19) -121.5741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RPM6|ZDO|C8H8O2S1|CT1515|12-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.7425333115,-0.7096147222,-0.0917814978|C,0 .7425359814,0.709612423,-0.0917776748|C,1.9449082742,1.40898632,-0.170 9873085|C,3.1510280766,0.6978923783,-0.2505158171|C,3.1510254508,-0.69 79028842,-0.250519577|C,1.944902973,-1.4089927164,-0.1709948994|H,1.95 02618011,2.4974090482,-0.1712260743|H,4.0924966038,1.242517564,-0.3127 30149|H,4.0924919289,-1.242531277,-0.3127368431|H,1.9502524047,-2.4974 154635,-0.171239529|S,-1.7582163807,0.0000031105,0.0731725125|O,-2.573 7650357,0.0000078634,-1.1216840437|O,-2.4106035101,0.0000008608,1.3639 34172|C,-0.6007820966,1.3495180461,-0.003103694|H,-0.6763200594,2.0190 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SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:07:55 2017.