Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7652. 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\Exo Xyl - Complete\Products TS EXO PM6 Xyl 1-1.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 2.9982 -1.05584 -0.16242 C 1.71015 -1.55628 0.03592 C 0.63461 -0.67661 0.24086 C 0.8658 0.71343 0.23137 C 2.16019 1.20735 0.02874 C 3.2258 0.32493 -0.16192 H 3.829 -1.74307 -0.31764 H 1.54187 -2.6315 0.03735 H 2.33719 2.28226 0.01626 H 4.23187 0.71126 -0.31506 O -1.3245 1.26002 -0.54691 S -2.01536 -0.27018 -0.45226 O -3.1565 -0.24193 0.46428 C -0.3051 1.64242 0.38428 H -0.08039 2.68668 0.08723 H -0.71767 1.64066 1.41126 C -0.73121 -1.19727 0.48962 H -0.97289 -1.14743 1.57391 H -0.83472 -2.26669 0.22901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,7) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,8) 1.0883 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,17) 1.4827 estimate D2E/DX2 ! ! R8 R(4,5) 1.4002 estimate D2E/DX2 ! ! R9 R(4,14) 1.5025 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0885 estimate D2E/DX2 ! ! R13 R(11,12) 1.6816 estimate D2E/DX2 ! ! R14 R(11,14) 1.4327 estimate D2E/DX2 ! ! R15 R(12,13) 1.4639 estimate D2E/DX2 ! ! R16 R(12,17) 1.8427 estimate D2E/DX2 ! ! R17 R(14,15) 1.1087 estimate D2E/DX2 ! ! R18 R(14,16) 1.1068 estimate D2E/DX2 ! ! R19 R(17,18) 1.112 estimate D2E/DX2 ! ! R20 R(17,19) 1.1056 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2461 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.8541 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.8999 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1836 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8026 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0127 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4197 estimate D2E/DX2 ! ! A8 A(2,3,17) 120.6611 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.9104 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0403 estimate D2E/DX2 ! ! A11 A(3,4,14) 118.775 estimate D2E/DX2 ! ! A12 A(5,4,14) 121.1358 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1479 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9933 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.8585 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9581 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0304 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0108 estimate D2E/DX2 ! ! A19 A(12,11,14) 119.909 estimate D2E/DX2 ! ! A20 A(11,12,13) 109.7511 estimate D2E/DX2 ! ! A21 A(11,12,17) 101.5532 estimate D2E/DX2 ! ! A22 A(13,12,17) 103.4689 estimate D2E/DX2 ! ! A23 A(4,14,11) 108.8649 estimate D2E/DX2 ! ! A24 A(4,14,15) 113.4001 estimate D2E/DX2 ! ! A25 A(4,14,16) 112.5794 estimate D2E/DX2 ! ! A26 A(11,14,15) 102.7951 estimate D2E/DX2 ! ! A27 A(11,14,16) 109.7219 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.0061 estimate D2E/DX2 ! ! A29 A(3,17,12) 112.3036 estimate D2E/DX2 ! ! A30 A(3,17,18) 110.3684 estimate D2E/DX2 ! ! A31 A(3,17,19) 112.7286 estimate D2E/DX2 ! ! A32 A(12,17,18) 108.9283 estimate D2E/DX2 ! ! A33 A(12,17,19) 107.5126 estimate D2E/DX2 ! ! A34 A(18,17,19) 104.6465 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1699 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.8026 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.8013 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.1686 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.4239 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.8861 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.6048 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0851 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.6127 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -178.3098 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.7554 estimate D2E/DX2 ! ! D12 D(8,2,3,17) 1.3221 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.4675 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 177.0162 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 178.4633 estimate D2E/DX2 ! ! D16 D(17,3,4,14) -4.053 estimate D2E/DX2 ! ! D17 D(2,3,17,12) -136.8519 estimate D2E/DX2 ! ! D18 D(2,3,17,18) 101.3926 estimate D2E/DX2 ! ! D19 D(2,3,17,19) -15.2196 estimate D2E/DX2 ! ! D20 D(4,3,17,12) 44.2308 estimate D2E/DX2 ! ! D21 D(4,3,17,18) -77.5247 estimate D2E/DX2 ! ! D22 D(4,3,17,19) 165.8631 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.1214 estimate D2E/DX2 ! ! D24 D(3,4,5,9) 179.6748 estimate D2E/DX2 ! ! D25 D(14,4,5,6) -177.5446 estimate D2E/DX2 ! ! D26 D(14,4,5,9) 2.2516 estimate D2E/DX2 ! ! D27 D(3,4,14,11) -50.1673 estimate D2E/DX2 ! ! D28 D(3,4,14,15) -163.9253 estimate D2E/DX2 ! ! D29 D(3,4,14,16) 71.7237 estimate D2E/DX2 ! ! D30 D(5,4,14,11) 127.2878 estimate D2E/DX2 ! ! D31 D(5,4,14,15) 13.5298 estimate D2E/DX2 ! ! D32 D(5,4,14,16) -110.8212 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.5686 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.7414 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.2279 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.4621 estimate D2E/DX2 ! ! D37 D(14,11,12,13) 88.1781 estimate D2E/DX2 ! ! D38 D(14,11,12,17) -20.8477 estimate D2E/DX2 ! ! D39 D(12,11,14,4) 60.9767 estimate D2E/DX2 ! ! D40 D(12,11,14,15) -178.4939 estimate D2E/DX2 ! ! D41 D(12,11,14,16) -62.6332 estimate D2E/DX2 ! ! D42 D(11,12,17,3) -30.1968 estimate D2E/DX2 ! ! D43 D(11,12,17,18) 92.3764 estimate D2E/DX2 ! ! D44 D(11,12,17,19) -154.7619 estimate D2E/DX2 ! ! D45 D(13,12,17,3) -144.0025 estimate D2E/DX2 ! ! D46 D(13,12,17,18) -21.4293 estimate D2E/DX2 ! ! D47 D(13,12,17,19) 91.4324 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998196 -1.055843 -0.162416 2 6 0 1.710148 -1.556277 0.035917 3 6 0 0.634609 -0.676610 0.240864 4 6 0 0.865800 0.713434 0.231372 5 6 0 2.160188 1.207346 0.028741 6 6 0 3.225797 0.324931 -0.161919 7 1 0 3.828997 -1.743067 -0.317639 8 1 0 1.541873 -2.631500 0.037353 9 1 0 2.337194 2.282258 0.016264 10 1 0 4.231873 0.711264 -0.315060 11 8 0 -1.324500 1.260021 -0.546910 12 16 0 -2.015363 -0.270182 -0.452255 13 8 0 -3.156496 -0.241932 0.464280 14 6 0 -0.305101 1.642415 0.384282 15 1 0 -0.080391 2.686678 0.087228 16 1 0 -0.717668 1.640655 1.411259 17 6 0 -0.731208 -1.197268 0.489623 18 1 0 -0.972888 -1.147433 1.573910 19 1 0 -0.834719 -2.266687 0.229006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427549 1.404493 0.000000 4 C 2.798664 2.429550 1.409171 0.000000 5 C 2.420914 2.800036 2.433450 1.400160 0.000000 6 C 1.399407 2.423897 2.807058 2.423881 1.396614 7 H 1.089312 2.156250 3.413703 3.887975 3.407321 8 H 2.154873 1.088312 2.164749 3.418084 3.888332 9 H 3.407605 3.889463 3.421131 2.161592 1.089460 10 H 2.160538 3.409402 3.895581 3.410138 2.157817 11 O 4.919020 4.180946 2.865176 2.387864 3.532308 12 S 5.083015 3.971371 2.769106 3.120248 4.455297 13 O 6.239826 5.059172 3.822478 4.140753 5.527859 14 C 4.300145 3.796606 2.506292 1.502463 2.528506 15 H 4.852472 4.605576 3.441880 2.193113 2.685524 16 H 4.853370 4.243375 2.927148 2.181569 3.221982 17 C 3.788616 2.508975 1.482708 2.503579 3.788766 18 H 4.335058 3.119496 2.140732 2.940409 4.212920 19 H 4.038637 2.649210 2.165043 3.431165 4.591131 6 7 8 9 10 6 C 0.000000 7 H 2.159795 0.000000 8 H 3.408195 2.479167 0.000000 9 H 2.156964 4.305834 4.977750 0.000000 10 H 1.088528 2.487178 4.305156 2.483467 0.000000 11 O 4.661310 5.969056 4.868408 3.843194 5.588217 12 S 5.282822 6.028603 4.297612 5.067466 6.325347 13 O 6.437944 7.187622 5.288381 6.062416 7.490257 14 C 3.808063 5.389336 4.668835 2.743458 4.684043 15 H 4.070725 5.921982 5.560328 2.452205 4.760222 16 H 4.444877 5.925439 5.024386 3.419042 5.323711 17 C 4.289462 4.663158 2.725521 4.663289 5.377935 18 H 4.775973 5.195271 3.299619 5.014547 5.840591 19 H 4.832918 4.724748 2.412055 5.549702 5.902081 11 12 13 14 15 11 O 0.000000 12 S 1.681598 0.000000 13 O 2.575767 1.463905 0.000000 14 C 1.432661 2.698670 3.418716 0.000000 15 H 1.996319 3.574658 4.263959 1.108702 0.000000 16 H 2.085079 2.967827 3.223164 1.106750 1.803703 17 C 2.732154 1.842736 2.606786 2.873406 3.958601 18 H 3.227591 2.441653 2.611389 3.105544 4.207990 19 H 3.644119 2.417451 3.089601 3.947871 5.012478 16 17 18 19 16 H 0.000000 17 C 2.983857 0.000000 18 H 2.804466 1.112012 0.000000 19 H 4.083962 1.105573 1.755160 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.980798 -0.948077 -0.189322 2 6 0 1.708831 -1.497533 -0.018922 3 6 0 0.603035 -0.661649 0.207161 4 6 0 0.787659 0.734800 0.247245 5 6 0 2.066211 1.278101 0.072378 6 6 0 3.162073 0.438648 -0.139604 7 1 0 3.835207 -1.601579 -0.361139 8 1 0 1.576612 -2.577156 -0.055743 9 1 0 2.207245 2.358084 0.098226 10 1 0 4.155728 0.863216 -0.271083 11 8 0 -1.414100 1.234954 -0.529928 12 16 0 -2.054045 -0.319690 -0.493508 13 8 0 -3.201984 -0.361001 0.413988 14 6 0 -0.414722 1.618575 0.422226 15 1 0 -0.222960 2.679357 0.163018 16 1 0 -0.834304 1.567652 1.445092 17 6 0 -0.746338 -1.235628 0.426619 18 1 0 -0.997267 -1.231324 1.509942 19 1 0 -0.812158 -2.298253 0.128644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186382 0.6905526 0.5684795 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667385079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.788709393564E-01 A.U. after 21 cycles NFock= 20 Conv=0.85D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15976 -1.11230 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11278 0.12338 0.13329 0.15698 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206675 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907021 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102349 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123433 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167083 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 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 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846067 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850884 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848978 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.562156 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779397 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.699605 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.018021 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845719 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.863605 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611401 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792095 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 O 0.000000 12 S 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 0.810687 Mulliken charges: 1 1 C -0.110839 2 C -0.206675 3 C 0.092979 4 C -0.102349 5 C -0.123433 6 C -0.167083 7 H 0.146014 8 H 0.153933 9 H 0.149116 10 H 0.151022 11 O -0.562156 12 S 1.220603 13 O -0.699605 14 C -0.018021 15 H 0.154281 16 H 0.136395 17 C -0.611401 18 H 0.207905 19 H 0.189313 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035176 2 C -0.052742 3 C 0.092979 4 C -0.102349 5 C 0.025683 6 C -0.016061 11 O -0.562156 12 S 1.220603 13 O -0.699605 14 C 0.272655 17 C -0.214183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0872 Y= -0.8263 Z= -0.6324 Tot= 4.2176 N-N= 3.410667385079D+02 E-N=-6.103376717788D+02 KE=-3.436848032727D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012523 0.000021373 0.000066788 2 6 0.000049574 0.000017892 -0.000052483 3 6 0.000000390 -0.000016713 -0.000086788 4 6 0.000013017 -0.000008826 -0.000041847 5 6 -0.000019000 -0.000010961 0.000078245 6 6 0.000015334 0.000018805 0.000132177 7 1 -0.000001213 0.000003913 0.000009294 8 1 0.000007454 0.000006705 -0.000008998 9 1 -0.000005391 -0.000005578 0.000011030 10 1 -0.000014681 -0.000003656 0.000021597 11 8 -0.000003826 -0.000076699 -0.000147262 12 16 -0.000261166 0.000007721 0.000170953 13 8 0.000231931 0.000129107 0.000186116 14 6 -0.000015296 -0.000020888 -0.000098741 15 1 -0.000001435 -0.000003868 -0.000010255 16 1 -0.000002947 0.000001224 -0.000011654 17 6 -0.000020399 -0.000081397 -0.000143490 18 1 0.000010921 -0.000020215 -0.000056637 19 1 0.000004210 0.000042061 -0.000018046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261166 RMS 0.000074995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321150 RMS 0.000099321 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04307 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10011 0.11109 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23754 0.24631 0.31243 0.32388 0.32738 Eigenvalues --- 0.32947 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36472 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46128 Eigenvalues --- 0.89989 RFO step: Lambda=-4.14916428D-05 EMin= 7.99444746D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01066864 RMS(Int)= 0.00007063 Iteration 2 RMS(Cart)= 0.00008613 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63805 R2 2.64450 -0.00001 0.00000 -0.00016 -0.00016 2.64433 R3 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R4 2.65411 0.00003 0.00000 0.00017 0.00017 2.65428 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.66295 -0.00002 0.00000 0.00029 0.00029 2.66323 R7 2.80191 0.00003 0.00000 0.00050 0.00050 2.80241 R8 2.64592 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R9 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R10 2.63922 -0.00004 0.00000 -0.00019 -0.00019 2.63903 R11 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R12 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R13 3.17776 -0.00007 0.00000 -0.00047 -0.00047 3.17729 R14 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R15 2.76638 -0.00006 0.00000 -0.00007 -0.00007 2.76631 R16 3.48227 -0.00007 0.00000 -0.00008 -0.00009 3.48218 R17 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R18 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R19 2.10140 -0.00006 0.00000 -0.00018 -0.00018 2.10122 R20 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 A1 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09868 A2 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A3 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A4 2.09760 -0.00002 0.00000 0.00035 0.00035 2.09795 A5 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09071 A6 2.09462 0.00002 0.00000 -0.00014 -0.00014 2.09448 A7 2.08427 -0.00003 0.00000 -0.00055 -0.00055 2.08372 A8 2.10593 0.00020 0.00000 -0.00078 -0.00077 2.10516 A9 2.09283 -0.00018 0.00000 0.00122 0.00119 2.09403 A10 2.09510 0.00003 0.00000 0.00008 0.00009 2.09519 A11 2.07301 0.00003 0.00000 0.00132 0.00130 2.07431 A12 2.11422 -0.00007 0.00000 -0.00133 -0.00131 2.11291 A13 2.09698 0.00001 0.00000 0.00027 0.00026 2.09724 A14 2.09428 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A15 2.09193 0.00000 0.00000 -0.00009 -0.00009 2.09184 A16 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A17 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A18 2.09458 0.00000 0.00000 0.00007 0.00007 2.09465 A19 2.09281 -0.00024 0.00000 -0.00130 -0.00135 2.09146 A20 1.91552 -0.00007 0.00000 -0.00209 -0.00207 1.91344 A21 1.77244 0.00009 0.00000 0.00075 0.00069 1.77312 A22 1.80587 -0.00020 0.00000 -0.00149 -0.00147 1.80440 A23 1.90005 0.00028 0.00000 0.00157 0.00154 1.90159 A24 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A25 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96467 A26 1.79411 -0.00001 0.00000 0.00042 0.00043 1.79455 A27 1.91501 -0.00017 0.00000 -0.00113 -0.00112 1.91389 A28 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A29 1.96007 0.00022 0.00000 0.00346 0.00343 1.96350 A30 1.92629 -0.00018 0.00000 -0.00176 -0.00175 1.92454 A31 1.96748 0.00006 0.00000 0.00021 0.00021 1.96770 A32 1.90116 -0.00014 0.00000 -0.00204 -0.00203 1.89913 A33 1.87645 -0.00001 0.00000 0.00037 0.00039 1.87684 A34 1.82643 0.00003 0.00000 -0.00058 -0.00059 1.82584 D1 -0.00297 -0.00004 0.00000 -0.00174 -0.00175 -0.00471 D2 -3.13815 0.00005 0.00000 0.00295 0.00295 -3.13520 D3 3.13812 -0.00006 0.00000 -0.00287 -0.00287 3.13526 D4 0.00294 0.00003 0.00000 0.00182 0.00182 0.00477 D5 -0.00740 -0.00004 0.00000 -0.00189 -0.00189 -0.00929 D6 3.13960 -0.00001 0.00000 -0.00067 -0.00067 3.13893 D7 3.13470 -0.00002 0.00000 -0.00076 -0.00077 3.13393 D8 -0.00149 0.00001 0.00000 0.00045 0.00045 -0.00103 D9 0.01069 0.00009 0.00000 0.00424 0.00424 0.01494 D10 -3.11209 0.00019 0.00000 0.01088 0.01088 -3.10121 D11 -3.13732 0.00000 0.00000 -0.00046 -0.00046 -3.13778 D12 0.02307 0.00010 0.00000 0.00618 0.00618 0.02925 D13 -0.00816 -0.00006 0.00000 -0.00315 -0.00315 -0.01131 D14 3.08952 -0.00002 0.00000 -0.00115 -0.00115 3.08836 D15 3.11477 -0.00016 0.00000 -0.00976 -0.00976 3.10501 D16 -0.07074 -0.00012 0.00000 -0.00777 -0.00777 -0.07851 D17 -2.38852 -0.00024 0.00000 -0.01315 -0.01316 -2.40168 D18 1.76963 -0.00009 0.00000 -0.01168 -0.01167 1.75796 D19 -0.26563 -0.00004 0.00000 -0.00992 -0.00993 -0.27556 D20 0.77197 -0.00014 0.00000 -0.00645 -0.00647 0.76551 D21 -1.35306 0.00001 0.00000 -0.00498 -0.00498 -1.35804 D22 2.89486 0.00006 0.00000 -0.00323 -0.00323 2.89162 D23 -0.00212 -0.00002 0.00000 -0.00045 -0.00045 -0.00257 D24 3.13592 0.00003 0.00000 0.00171 0.00171 3.13762 D25 -3.09874 -0.00006 0.00000 -0.00256 -0.00256 -3.10129 D26 0.03930 -0.00001 0.00000 -0.00040 -0.00040 0.03890 D27 -0.87558 0.00012 0.00000 0.00945 0.00945 -0.86613 D28 -2.86104 -0.00001 0.00000 0.00818 0.00819 -2.85285 D29 1.25181 0.00005 0.00000 0.00897 0.00897 1.26079 D30 2.22159 0.00016 0.00000 0.01150 0.01151 2.23310 D31 0.23614 0.00003 0.00000 0.01024 0.01024 0.24638 D32 -1.93420 0.00009 0.00000 0.01103 0.01102 -1.92317 D33 0.00992 0.00007 0.00000 0.00298 0.00298 0.01290 D34 -3.13708 0.00004 0.00000 0.00176 0.00176 -3.13532 D35 -3.12812 0.00002 0.00000 0.00082 0.00083 -3.12729 D36 0.00806 -0.00001 0.00000 -0.00039 -0.00039 0.00767 D37 1.53900 -0.00032 0.00000 -0.01870 -0.01871 1.52029 D38 -0.36386 -0.00012 0.00000 -0.01667 -0.01667 -0.38053 D39 1.06424 -0.00002 0.00000 0.00588 0.00586 1.07011 D40 -3.11531 0.00005 0.00000 0.00636 0.00635 -3.10896 D41 -1.09315 0.00000 0.00000 0.00585 0.00585 -1.08731 D42 -0.52703 0.00021 0.00000 0.01709 0.01709 -0.50995 D43 1.61227 0.00003 0.00000 0.01573 0.01572 1.62799 D44 -2.70110 -0.00001 0.00000 0.01425 0.01424 -2.68686 D45 -2.51332 0.00031 0.00000 0.01956 0.01957 -2.49375 D46 -0.37401 0.00013 0.00000 0.01821 0.01820 -0.35581 D47 1.59580 0.00009 0.00000 0.01673 0.01673 1.61252 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.064117 0.001800 NO RMS Displacement 0.010665 0.001200 NO Predicted change in Energy=-2.090435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999169 -1.055276 -0.159605 2 6 0 1.709878 -1.556239 0.029018 3 6 0 0.633073 -0.677541 0.232080 4 6 0 0.864157 0.712691 0.225330 5 6 0 2.159611 1.207059 0.031128 6 6 0 3.226798 0.325392 -0.153325 7 1 0 3.831069 -1.742079 -0.310696 8 1 0 1.542234 -2.631549 0.028716 9 1 0 2.336524 2.282013 0.022397 10 1 0 4.233864 0.712236 -0.298258 11 8 0 -1.328470 1.256524 -0.551835 12 16 0 -2.025560 -0.269395 -0.439699 13 8 0 -3.148783 -0.229276 0.498209 14 6 0 -0.306208 1.642808 0.374423 15 1 0 -0.080995 2.685298 0.071584 16 1 0 -0.717162 1.647020 1.402023 17 6 0 -0.731468 -1.200691 0.484165 18 1 0 -0.965727 -1.158190 1.570293 19 1 0 -0.835665 -2.268603 0.217951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395999 0.000000 3 C 2.427861 1.404583 0.000000 4 C 2.798600 2.429367 1.409323 0.000000 5 C 2.420619 2.799657 2.433602 1.400113 0.000000 6 C 1.399321 2.423805 2.807458 2.423934 1.396513 7 H 1.089305 2.156245 3.413946 3.887903 3.407057 8 H 2.154706 1.088300 2.164735 3.417951 3.887939 9 H 3.407305 3.889075 3.421209 2.161439 1.089450 10 H 2.160508 3.409339 3.895951 3.410143 2.157747 11 O 4.922065 4.180979 2.864050 2.389006 3.536806 12 S 5.093521 3.978587 2.772399 3.123655 4.462874 13 O 6.237973 5.058414 3.817617 4.131035 5.519082 14 C 4.300042 3.797079 2.507296 1.502365 2.527447 15 H 4.851056 4.604310 3.441560 2.192744 2.684611 16 H 4.853061 4.246944 2.931806 2.181317 3.216946 17 C 3.788567 2.508734 1.482972 2.504804 3.789570 18 H 4.327070 3.113332 2.139626 2.942379 4.210839 19 H 4.039883 2.650084 2.165379 3.431845 4.592037 6 7 8 9 10 6 C 0.000000 7 H 2.159710 0.000000 8 H 3.407990 2.478936 0.000000 9 H 2.156811 4.305571 4.977352 0.000000 10 H 1.088501 2.487179 4.304960 2.483329 0.000000 11 O 4.666507 5.972488 4.867761 3.848837 5.594650 12 S 5.293680 6.040326 4.304455 5.074543 6.337507 13 O 6.432744 7.187575 5.291217 6.051575 7.484937 14 C 3.807392 5.389241 4.669730 2.741630 4.683025 15 H 4.069549 5.920477 5.559278 2.451418 4.758967 16 H 4.440792 5.925015 5.029612 3.410510 5.317654 17 C 4.289895 4.662795 2.724796 4.664229 5.378290 18 H 4.769606 5.185393 3.291978 5.013565 5.833157 19 H 4.834280 4.726003 2.412870 5.550597 5.903558 11 12 13 14 15 11 O 0.000000 12 S 1.681350 0.000000 13 O 2.573662 1.463869 0.000000 14 C 1.432547 2.697312 3.405915 0.000000 15 H 1.996557 3.573927 4.253008 1.108700 0.000000 16 H 2.084165 2.962514 3.201585 1.106735 1.803552 17 C 2.732693 1.842690 2.605236 2.877217 3.961596 18 H 3.235097 2.439932 2.603455 3.116193 4.219156 19 H 3.641696 2.417682 3.096436 3.950183 5.013190 16 17 18 19 16 H 0.000000 17 C 2.992010 0.000000 18 H 2.821223 1.111917 0.000000 19 H 4.092452 1.105515 1.754640 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.984779 -0.944849 -0.183947 2 6 0 1.711837 -1.496007 -0.026926 3 6 0 0.603478 -0.662455 0.195746 4 6 0 0.786481 0.734209 0.240796 5 6 0 2.065862 1.279191 0.078031 6 6 0 3.164538 0.441678 -0.126253 7 1 0 3.841278 -1.596972 -0.350474 8 1 0 1.581427 -2.575716 -0.067172 9 1 0 2.205632 2.359185 0.109336 10 1 0 4.158965 0.867649 -0.246661 11 8 0 -1.416216 1.230310 -0.539821 12 16 0 -2.061232 -0.321574 -0.489323 13 8 0 -3.193933 -0.353491 0.437437 14 6 0 -0.416646 1.617855 0.410368 15 1 0 -0.224723 2.677613 0.147126 16 1 0 -0.837137 1.571196 1.433046 17 6 0 -0.744497 -1.240619 0.414598 18 1 0 -0.990277 -1.245095 1.499002 19 1 0 -0.809257 -2.301241 0.109560 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215138 0.6898817 0.5680311 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0682043134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Exo Xyl - Complete\Products TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 -0.000225 -0.000290 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789046343103E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009217 -0.000025983 0.000019189 2 6 0.000007372 0.000000074 0.000253369 3 6 -0.000008685 0.000091757 0.000120482 4 6 -0.000137273 -0.000202261 -0.000144449 5 6 0.000005598 0.000054936 0.000168952 6 6 0.000042667 0.000008006 -0.000076822 7 1 -0.000008278 -0.000003583 -0.000023971 8 1 -0.000017833 -0.000002100 -0.000119958 9 1 -0.000000395 0.000011752 -0.000030146 10 1 0.000002698 -0.000001457 0.000040875 11 8 0.000102463 -0.000149786 -0.000303835 12 16 0.000026572 0.000046152 0.000128247 13 8 -0.000063865 0.000056933 0.000246209 14 6 -0.000082265 0.000020466 0.000044134 15 1 -0.000016944 -0.000000275 -0.000048102 16 1 0.000031213 0.000026128 0.000099010 17 6 0.000050809 0.000024480 -0.000379252 18 1 0.000014076 -0.000016074 0.000129858 19 1 0.000042853 0.000060835 -0.000123788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379252 RMS 0.000106569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208311 RMS 0.000068943 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.37D-05 DEPred=-2.09D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.31D-02 DXNew= 5.0454D-01 1.8939D-01 Trust test= 1.61D+00 RLast= 6.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07010 Eigenvalues --- 0.07516 0.10064 0.11099 0.11508 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19204 0.22000 0.22203 0.22792 0.23175 Eigenvalues --- 0.23669 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33512 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36487 0.39017 0.40416 Eigenvalues --- 0.41667 0.44339 0.45369 0.45859 0.46142 Eigenvalues --- 0.90468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.37546089D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.66998 -1.66998 Iteration 1 RMS(Cart)= 0.02676240 RMS(Int)= 0.00046271 Iteration 2 RMS(Cart)= 0.00054552 RMS(Int)= 0.00011025 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63805 0.00001 -0.00003 -0.00004 -0.00005 2.63801 R2 2.64433 0.00003 -0.00027 0.00005 -0.00018 2.64416 R3 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R4 2.65428 -0.00002 0.00028 -0.00010 0.00017 2.65444 R5 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R6 2.66323 -0.00015 0.00048 -0.00042 0.00004 2.66327 R7 2.80241 -0.00016 0.00083 -0.00060 0.00023 2.80264 R8 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R9 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R10 2.63903 0.00005 -0.00032 0.00029 -0.00001 2.63901 R11 2.05876 0.00001 -0.00003 0.00011 0.00007 2.05884 R12 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R13 3.17729 -0.00008 -0.00078 -0.00090 -0.00170 3.17559 R14 2.70712 0.00006 -0.00036 -0.00003 -0.00034 2.70679 R15 2.76631 0.00021 -0.00011 0.00068 0.00056 2.76687 R16 3.48218 -0.00013 -0.00015 -0.00084 -0.00105 3.48113 R17 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R18 2.09143 0.00008 -0.00005 0.00068 0.00063 2.09205 R19 2.10122 0.00012 -0.00030 0.00117 0.00087 2.10209 R20 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08876 A1 2.09868 -0.00001 -0.00002 -0.00021 -0.00022 2.09846 A2 2.09186 0.00000 0.00003 -0.00001 0.00001 2.09187 A3 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A4 2.09795 -0.00001 0.00058 0.00049 0.00101 2.09896 A5 2.09071 0.00000 -0.00041 -0.00020 -0.00058 2.09012 A6 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09407 A7 2.08372 0.00005 -0.00092 -0.00010 -0.00100 2.08272 A8 2.10516 0.00003 -0.00129 -0.00243 -0.00353 2.10164 A9 2.09403 -0.00009 0.00199 0.00259 0.00431 2.09834 A10 2.09519 0.00000 0.00015 -0.00019 -0.00002 2.09516 A11 2.07431 0.00005 0.00217 0.00188 0.00382 2.07813 A12 2.11291 -0.00005 -0.00218 -0.00174 -0.00373 2.10918 A13 2.09724 -0.00001 0.00044 0.00030 0.00068 2.09792 A14 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A15 2.09184 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A16 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A17 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A18 2.09465 0.00001 0.00012 0.00014 0.00025 2.09491 A19 2.09146 -0.00015 -0.00225 -0.00160 -0.00426 2.08720 A20 1.91344 0.00002 -0.00346 0.00002 -0.00332 1.91012 A21 1.77312 0.00003 0.00114 0.00115 0.00165 1.77477 A22 1.80440 -0.00007 -0.00246 0.00007 -0.00228 1.80212 A23 1.90159 0.00008 0.00258 -0.00051 0.00187 1.90346 A24 1.97880 -0.00001 -0.00067 -0.00084 -0.00141 1.97740 A25 1.96467 -0.00004 -0.00036 0.00044 0.00006 1.96472 A26 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79413 A27 1.91389 0.00000 -0.00187 0.00208 0.00026 1.91415 A28 1.90230 0.00001 -0.00036 0.00002 -0.00035 1.90195 A29 1.96350 0.00018 0.00572 0.00482 0.01014 1.97364 A30 1.92454 -0.00015 -0.00292 -0.00169 -0.00450 1.92004 A31 1.96770 -0.00001 0.00036 -0.00226 -0.00181 1.96589 A32 1.89913 -0.00006 -0.00339 -0.00066 -0.00398 1.89514 A33 1.87684 -0.00004 0.00065 -0.00126 -0.00044 1.87640 A34 1.82584 0.00006 -0.00098 0.00079 -0.00025 1.82559 D1 -0.00471 0.00001 -0.00292 0.00290 -0.00003 -0.00475 D2 -3.13520 -0.00005 0.00492 -0.00718 -0.00227 -3.13747 D3 3.13526 0.00002 -0.00479 0.00490 0.00010 3.13535 D4 0.00477 -0.00003 0.00305 -0.00519 -0.00214 0.00262 D5 -0.00929 -0.00001 -0.00315 -0.00069 -0.00386 -0.01314 D6 3.13893 -0.00002 -0.00112 -0.00190 -0.00301 3.13592 D7 3.13393 -0.00002 -0.00128 -0.00269 -0.00398 3.12995 D8 -0.00103 -0.00003 0.00076 -0.00390 -0.00314 -0.00417 D9 0.01494 0.00001 0.00709 -0.00131 0.00581 0.02075 D10 -3.10121 0.00002 0.01817 -0.00412 0.01403 -3.08719 D11 -3.13778 0.00007 -0.00077 0.00880 0.00805 -3.12973 D12 0.02925 0.00007 0.01031 0.00599 0.01627 0.04552 D13 -0.01131 -0.00003 -0.00526 -0.00247 -0.00775 -0.01905 D14 3.08836 -0.00002 -0.00193 -0.00405 -0.00601 3.08235 D15 3.10501 -0.00003 -0.01630 0.00025 -0.01606 3.08895 D16 -0.07851 -0.00002 -0.01297 -0.00133 -0.01433 -0.09284 D17 -2.40168 -0.00011 -0.02198 -0.01150 -0.03359 -2.43527 D18 1.75796 -0.00005 -0.01950 -0.01276 -0.03223 1.72573 D19 -0.27556 -0.00003 -0.01658 -0.01123 -0.02788 -0.30345 D20 0.76551 -0.00011 -0.01080 -0.01429 -0.02522 0.74029 D21 -1.35804 -0.00005 -0.00832 -0.01555 -0.02386 -1.38190 D22 2.89162 -0.00003 -0.00540 -0.01402 -0.01951 2.87211 D23 -0.00257 0.00003 -0.00075 0.00468 0.00394 0.00137 D24 3.13762 0.00000 0.00285 -0.00116 0.00169 3.13932 D25 -3.10129 0.00001 -0.00427 0.00621 0.00199 -3.09931 D26 0.03890 -0.00001 -0.00067 0.00037 -0.00026 0.03864 D27 -0.86613 0.00004 0.01579 0.00625 0.02210 -0.84403 D28 -2.85285 0.00003 0.01367 0.00853 0.02224 -2.83061 D29 1.26079 0.00007 0.01498 0.00882 0.02378 1.28457 D30 2.23310 0.00006 0.01922 0.00469 0.02394 2.25703 D31 0.24638 0.00005 0.01710 0.00697 0.02408 0.27046 D32 -1.92317 0.00008 0.01841 0.00726 0.02562 -1.89755 D33 0.01290 -0.00001 0.00498 -0.00310 0.00189 0.01479 D34 -3.13532 0.00000 0.00294 -0.00190 0.00105 -3.13427 D35 -3.12729 0.00002 0.00138 0.00273 0.00413 -3.12316 D36 0.00767 0.00002 -0.00065 0.00394 0.00329 0.01096 D37 1.52029 -0.00020 -0.03125 -0.02107 -0.05239 1.46790 D38 -0.38053 -0.00015 -0.02784 -0.02168 -0.04946 -0.42999 D39 1.07011 0.00002 0.00979 0.00870 0.01833 1.08843 D40 -3.10896 0.00002 0.01060 0.00684 0.01735 -3.09161 D41 -1.08731 0.00002 0.00976 0.00713 0.01686 -1.07045 D42 -0.50995 0.00017 0.02854 0.02351 0.05206 -0.45788 D43 1.62799 0.00006 0.02625 0.02410 0.05026 1.67826 D44 -2.68686 0.00009 0.02379 0.02406 0.04783 -2.63903 D45 -2.49375 0.00016 0.03268 0.02306 0.05582 -2.43793 D46 -0.35581 0.00004 0.03040 0.02365 0.05402 -0.30179 D47 1.61252 0.00007 0.02794 0.02361 0.05159 1.66411 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.158593 0.001800 NO RMS Displacement 0.026737 0.001200 NO Predicted change in Energy=-3.890890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000656 -1.053885 -0.151452 2 6 0 1.709465 -1.555816 0.020689 3 6 0 0.629761 -0.679308 0.218354 4 6 0 0.859888 0.711118 0.215797 5 6 0 2.157755 1.206579 0.040461 6 6 0 3.228029 0.326635 -0.134022 7 1 0 3.833986 -1.739832 -0.298438 8 1 0 1.542038 -2.631114 0.009621 9 1 0 2.333876 2.281732 0.036574 10 1 0 4.236736 0.714662 -0.263253 11 8 0 -1.334354 1.245984 -0.566897 12 16 0 -2.048639 -0.266677 -0.406989 13 8 0 -3.125796 -0.194882 0.582133 14 6 0 -0.309232 1.644610 0.350656 15 1 0 -0.081938 2.681254 0.029703 16 1 0 -0.718082 1.667718 1.379201 17 6 0 -0.731946 -1.210233 0.470212 18 1 0 -0.951041 -1.194298 1.560682 19 1 0 -0.834822 -2.272043 0.180867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395973 0.000000 3 C 2.428622 1.404670 0.000000 4 C 2.798749 2.428753 1.409343 0.000000 5 C 2.420126 2.798604 2.433717 1.400244 0.000000 6 C 1.399228 2.423550 2.808395 2.424519 1.396506 7 H 1.089296 2.156222 3.414504 3.888040 3.406749 8 H 2.154335 1.088310 2.164571 3.417360 3.886894 9 H 3.406801 3.888048 3.421229 2.161386 1.089490 10 H 2.160592 3.409223 3.896841 3.410661 2.157866 11 O 4.924865 4.178537 2.860265 2.390269 3.544751 12 S 5.116676 3.996015 2.781213 3.131050 4.479335 13 O 6.229722 5.054414 3.804104 4.103743 5.493033 14 C 4.299924 3.798255 2.509941 1.502143 2.524701 15 H 4.846284 4.600214 3.440273 2.191598 2.681606 16 H 4.855825 4.257900 2.944958 2.181417 3.205513 17 C 3.787245 2.506389 1.483091 2.508037 3.791575 18 H 4.308947 3.095248 2.136818 2.952759 4.211875 19 H 4.037974 2.648024 2.164074 3.431109 4.590865 6 7 8 9 10 6 C 0.000000 7 H 2.159746 0.000000 8 H 3.407562 2.478368 0.000000 9 H 2.156621 4.305292 4.976323 0.000000 10 H 1.088465 2.487567 4.304658 2.483240 0.000000 11 O 4.674175 5.974855 4.861881 3.859127 5.604600 12 S 5.316931 6.065249 4.319385 5.088966 6.363146 13 O 6.415290 7.183372 5.296382 6.019906 7.466514 14 C 3.805809 5.389065 4.671757 2.736894 4.680546 15 H 4.065331 5.915077 5.555083 2.448637 4.754393 16 H 4.433975 5.928507 5.046172 3.390296 5.306241 17 C 4.290508 4.660368 2.720670 4.667025 5.378754 18 H 4.759189 5.162403 3.268894 5.019598 5.820988 19 H 4.833119 4.723425 2.409921 5.549624 5.902402 11 12 13 14 15 11 O 0.000000 12 S 1.680451 0.000000 13 O 2.570142 1.464167 0.000000 14 C 1.432369 2.693062 3.371994 0.000000 15 H 1.996115 3.570561 4.224027 1.108740 0.000000 16 H 2.084454 2.950041 3.146694 1.107067 1.803629 17 C 2.733403 1.842135 2.602687 2.888444 3.969915 18 H 3.260137 2.436582 2.585720 3.152060 4.256658 19 H 3.631143 2.416697 3.118361 3.955407 5.012468 16 17 18 19 16 H 0.000000 17 C 3.018122 0.000000 18 H 2.877211 1.112376 0.000000 19 H 4.119630 1.105326 1.754688 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992949 -0.936471 -0.172318 2 6 0 1.719035 -1.491993 -0.040873 3 6 0 0.604518 -0.664330 0.173432 4 6 0 0.782506 0.732624 0.229008 5 6 0 2.063381 1.282057 0.094227 6 6 0 3.168262 0.449698 -0.097204 7 1 0 3.853419 -1.584925 -0.332521 8 1 0 1.592113 -2.571433 -0.096717 9 1 0 2.199215 2.362267 0.135263 10 1 0 4.163549 0.879389 -0.194807 11 8 0 -1.418436 1.217072 -0.567577 12 16 0 -2.077939 -0.325993 -0.478565 13 8 0 -3.171475 -0.333194 0.495042 14 6 0 -0.422559 1.616391 0.381346 15 1 0 -0.229485 2.672618 0.104923 16 1 0 -0.847090 1.583591 1.403254 17 6 0 -0.739945 -1.254563 0.382245 18 1 0 -0.975517 -1.290004 1.468813 19 1 0 -0.798774 -2.307113 0.049947 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255129 0.6888850 0.5675378 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0977379368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Exo Xyl - Complete\Products TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000465 -0.000520 -0.000745 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789507531175E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013140 -0.000057377 -0.000023288 2 6 0.000088123 -0.000115880 0.000035173 3 6 0.000027650 0.000448516 0.000295454 4 6 -0.000139353 -0.000373234 -0.000139988 5 6 0.000099254 0.000023193 -0.000148669 6 6 -0.000033639 0.000050615 -0.000078086 7 1 -0.000007762 0.000001979 0.000011918 8 1 0.000016215 -0.000027482 0.000039047 9 1 0.000021788 -0.000002880 0.000042617 10 1 -0.000004531 -0.000000103 0.000030348 11 8 0.000131209 -0.000289045 -0.000331949 12 16 0.000375854 0.000105163 -0.000036219 13 8 -0.000403644 -0.000061204 0.000283823 14 6 -0.000092324 0.000207213 0.000320472 15 1 -0.000006955 0.000069741 -0.000020136 16 1 0.000041261 -0.000009764 0.000025667 17 6 -0.000118303 0.000089005 -0.000288152 18 1 0.000018821 -0.000016473 0.000246537 19 1 -0.000000524 -0.000041984 -0.000264569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448516 RMS 0.000165122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485689 RMS 0.000087595 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.61D-05 DEPred=-3.89D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3421D-01 Trust test= 1.19D+00 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02066 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06694 0.07137 Eigenvalues --- 0.07730 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14895 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19475 0.22000 0.22281 0.22854 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33558 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36575 0.38992 0.40427 Eigenvalues --- 0.41664 0.44436 0.45407 0.45868 0.46143 Eigenvalues --- 0.90833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.96539843D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35713 -0.58870 0.23157 Iteration 1 RMS(Cart)= 0.01028959 RMS(Int)= 0.00007530 Iteration 2 RMS(Cart)= 0.00008350 RMS(Int)= 0.00003303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63801 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R2 2.64416 0.00003 -0.00003 -0.00003 -0.00004 2.64412 R3 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R4 2.65444 0.00015 0.00002 0.00055 0.00056 2.65500 R5 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R6 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66290 R7 2.80264 0.00000 -0.00003 0.00064 0.00060 2.80324 R8 2.64608 0.00012 0.00011 0.00026 0.00036 2.64644 R9 2.83864 0.00011 -0.00011 0.00027 0.00018 2.83881 R10 2.63901 -0.00002 0.00004 -0.00022 -0.00017 2.63884 R11 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R12 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R13 3.17559 -0.00005 -0.00050 -0.00042 -0.00092 3.17467 R14 2.70679 0.00016 -0.00007 0.00023 0.00018 2.70696 R15 2.76687 0.00049 0.00022 0.00055 0.00077 2.76764 R16 3.48113 -0.00016 -0.00035 -0.00057 -0.00095 3.48018 R17 2.09521 0.00007 0.00003 0.00026 0.00029 2.09551 R18 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R19 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R20 2.08876 0.00011 -0.00010 0.00044 0.00033 2.08910 A1 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A2 2.09187 0.00001 0.00000 0.00004 0.00004 2.09192 A3 2.09285 0.00002 0.00007 0.00006 0.00013 2.09299 A4 2.09896 -0.00002 0.00028 0.00011 0.00038 2.09934 A5 2.09012 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A6 2.09407 0.00002 -0.00011 0.00007 -0.00004 2.09403 A7 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A8 2.10164 -0.00014 -0.00108 -0.00121 -0.00223 2.09941 A9 2.09834 0.00008 0.00126 0.00137 0.00256 2.10089 A10 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A11 2.07813 0.00003 0.00106 0.00055 0.00155 2.07969 A12 2.10918 0.00000 -0.00103 -0.00046 -0.00143 2.10775 A13 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A14 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A15 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A16 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A17 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A18 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A19 2.08720 0.00007 -0.00121 -0.00038 -0.00170 2.08550 A20 1.91012 0.00013 -0.00071 0.00118 0.00051 1.91063 A21 1.77477 -0.00003 0.00043 0.00046 0.00069 1.77546 A22 1.80212 0.00007 -0.00047 0.00046 0.00002 1.80214 A23 1.90346 -0.00019 0.00031 -0.00120 -0.00094 1.90252 A24 1.97740 0.00004 -0.00041 0.00030 -0.00008 1.97731 A25 1.96472 0.00003 0.00007 0.00012 0.00018 1.96490 A26 1.79413 0.00004 -0.00025 0.00025 0.00002 1.79415 A27 1.91415 0.00010 0.00035 0.00038 0.00074 1.91489 A28 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A29 1.97364 0.00001 0.00283 0.00145 0.00415 1.97779 A30 1.92004 -0.00003 -0.00120 -0.00020 -0.00137 1.91867 A31 1.96589 -0.00003 -0.00070 -0.00104 -0.00170 1.96419 A32 1.89514 0.00006 -0.00095 0.00033 -0.00060 1.89455 A33 1.87640 -0.00007 -0.00025 -0.00151 -0.00170 1.87470 A34 1.82559 0.00008 0.00005 0.00095 0.00098 1.82658 D1 -0.00475 0.00000 0.00039 -0.00135 -0.00096 -0.00570 D2 -3.13747 -0.00002 -0.00149 0.00181 0.00032 -3.13716 D3 3.13535 0.00000 0.00070 -0.00220 -0.00150 3.13385 D4 0.00262 -0.00001 -0.00119 0.00096 -0.00023 0.00240 D5 -0.01314 0.00002 -0.00094 0.00063 -0.00031 -0.01346 D6 3.13592 -0.00001 -0.00092 -0.00084 -0.00176 3.13416 D7 3.12995 0.00002 -0.00125 0.00148 0.00023 3.13017 D8 -0.00417 -0.00002 -0.00123 0.00001 -0.00122 -0.00539 D9 0.02075 -0.00003 0.00109 0.00038 0.00148 0.02222 D10 -3.08719 -0.00011 0.00249 -0.00144 0.00105 -3.08614 D11 -3.12973 -0.00001 0.00298 -0.00279 0.00019 -3.12954 D12 0.04552 -0.00009 0.00438 -0.00461 -0.00023 0.04529 D13 -0.01905 0.00004 -0.00204 0.00131 -0.00073 -0.01978 D14 3.08235 0.00003 -0.00188 0.00138 -0.00051 3.08184 D15 3.08895 0.00011 -0.00348 0.00308 -0.00040 3.08855 D16 -0.09284 0.00010 -0.00332 0.00314 -0.00018 -0.09302 D17 -2.43527 0.00004 -0.00895 -0.00558 -0.01455 -2.44982 D18 1.72573 -0.00002 -0.00881 -0.00686 -0.01565 1.71008 D19 -0.30345 -0.00008 -0.00766 -0.00728 -0.01496 -0.31840 D20 0.74029 -0.00004 -0.00751 -0.00738 -0.01493 0.72536 D21 -1.38190 -0.00009 -0.00737 -0.00866 -0.01603 -1.39793 D22 2.87211 -0.00016 -0.00622 -0.00908 -0.01533 2.85678 D23 0.00137 -0.00002 0.00151 -0.00204 -0.00053 0.00084 D24 3.13932 0.00001 0.00021 0.00164 0.00185 3.14116 D25 -3.09931 -0.00001 0.00130 -0.00213 -0.00082 -3.10013 D26 0.03864 0.00002 0.00000 0.00155 0.00156 0.04020 D27 -0.84403 -0.00001 0.00570 -0.00028 0.00545 -0.83859 D28 -2.83061 0.00004 0.00605 0.00000 0.00605 -2.82456 D29 1.28457 0.00000 0.00642 -0.00057 0.00584 1.29041 D30 2.25703 -0.00002 0.00588 -0.00020 0.00570 2.26273 D31 0.27046 0.00003 0.00623 0.00007 0.00630 0.27676 D32 -1.89755 -0.00001 0.00660 -0.00049 0.00609 -1.89145 D33 0.01479 -0.00001 -0.00002 0.00107 0.00106 0.01586 D34 -3.13427 0.00003 -0.00003 0.00254 0.00251 -3.13176 D35 -3.12316 -0.00004 0.00128 -0.00260 -0.00131 -3.12447 D36 0.01096 -0.00001 0.00127 -0.00113 0.00014 0.01110 D37 1.46790 0.00000 -0.01438 -0.00629 -0.02069 1.44721 D38 -0.42999 -0.00011 -0.01380 -0.00741 -0.02119 -0.45118 D39 1.08843 0.00005 0.00519 0.00356 0.00870 1.09714 D40 -3.09161 0.00002 0.00473 0.00347 0.00818 -3.08343 D41 -1.07045 0.00007 0.00467 0.00396 0.00862 -1.06184 D42 -0.45788 0.00007 0.01464 0.00867 0.02330 -0.43458 D43 1.67826 0.00008 0.01431 0.00962 0.02390 1.70216 D44 -2.63903 0.00016 0.01378 0.01013 0.02391 -2.61512 D45 -2.43793 -0.00008 0.01540 0.00708 0.02250 -2.41542 D46 -0.30179 -0.00008 0.01508 0.00803 0.02310 -0.27869 D47 1.66411 0.00000 0.01455 0.00855 0.02311 1.68723 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.058853 0.001800 NO RMS Displacement 0.010285 0.001200 NO Predicted change in Energy=-7.048320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001123 -1.053434 -0.147406 2 6 0 1.709477 -1.555481 0.020358 3 6 0 0.628580 -0.679353 0.215274 4 6 0 0.858278 0.710942 0.212548 5 6 0 2.156743 1.206593 0.040693 6 6 0 3.227993 0.327142 -0.129488 7 1 0 3.835141 -1.739266 -0.290816 8 1 0 1.542647 -2.630916 0.009213 9 1 0 2.332874 2.281751 0.038386 10 1 0 4.237171 0.715512 -0.253629 11 8 0 -1.335451 1.242634 -0.571767 12 16 0 -2.056840 -0.264089 -0.393840 13 8 0 -3.117000 -0.181898 0.613277 14 6 0 -0.310099 1.646057 0.343576 15 1 0 -0.082283 2.680893 0.016683 16 1 0 -0.718131 1.675026 1.372364 17 6 0 -0.732585 -1.214187 0.463638 18 1 0 -0.946984 -1.213679 1.555710 19 1 0 -0.834314 -2.272043 0.159128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395902 0.000000 3 C 2.429081 1.404967 0.000000 4 C 2.798995 2.428611 1.409144 0.000000 5 C 2.419934 2.798127 2.433630 1.400435 0.000000 6 C 1.399208 2.423347 2.808708 2.424838 1.396414 7 H 1.089274 2.156166 3.414905 3.888265 3.406611 8 H 2.154096 1.088355 2.164851 3.417268 3.886461 9 H 3.406544 3.887583 3.421118 2.161529 1.089492 10 H 2.160618 3.409064 3.897108 3.410904 2.157769 11 O 4.925229 4.177517 2.858476 2.389622 3.545677 12 S 5.125113 4.003049 2.784770 3.133098 4.483972 13 O 6.226527 5.053035 3.799373 4.093968 5.483441 14 C 4.300291 3.799080 2.510998 1.502236 2.523922 15 H 4.845567 4.599706 3.440352 2.191741 2.680929 16 H 4.856650 4.261148 2.948828 2.181672 3.202761 17 C 3.786791 2.505324 1.483409 2.509982 3.793056 18 H 4.302769 3.087219 2.136509 2.960948 4.217358 19 H 4.036031 2.646430 2.163301 3.430148 4.589265 6 7 8 9 10 6 C 0.000000 7 H 2.159791 0.000000 8 H 3.407306 2.478020 0.000000 9 H 2.156367 4.305085 4.975903 0.000000 10 H 1.088432 2.487759 4.304431 2.482887 0.000000 11 O 4.675335 5.975423 4.860594 3.861174 5.606531 12 S 5.324368 6.074718 4.326734 5.092908 6.371331 13 O 6.408568 7.181576 5.298575 6.008426 7.459269 14 C 3.805446 5.389423 4.673004 2.735426 4.679769 15 H 4.064411 5.914269 5.554798 2.448014 4.753260 16 H 4.432183 5.929236 5.050786 3.384707 5.302786 17 C 4.291115 4.659294 2.718512 4.668989 5.379283 18 H 4.758618 5.153117 3.255530 5.027700 5.819875 19 H 4.831293 4.721240 2.408570 5.548216 5.900493 11 12 13 14 15 11 O 0.000000 12 S 1.679962 0.000000 13 O 2.570512 1.464574 0.000000 14 C 1.432462 2.691383 3.360483 0.000000 15 H 1.996320 3.569359 4.214380 1.108894 0.000000 16 H 2.085111 2.944789 3.127131 1.107128 1.803868 17 C 2.733400 1.841632 2.602585 2.893769 3.974205 18 H 3.272695 2.436031 2.581031 3.170643 4.275979 19 H 3.624679 2.415000 3.128197 3.957313 5.011728 16 17 18 19 16 H 0.000000 17 C 3.028785 0.000000 18 H 2.903550 1.112918 0.000000 19 H 4.130956 1.105502 1.755924 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995929 -0.933382 -0.167172 2 6 0 1.721979 -1.490553 -0.044062 3 6 0 0.604923 -0.664888 0.166641 4 6 0 0.780786 0.732010 0.225234 5 6 0 2.061867 1.283224 0.097900 6 6 0 3.168994 0.452845 -0.088407 7 1 0 3.858109 -1.580552 -0.323173 8 1 0 1.597006 -2.570132 -0.102425 9 1 0 2.196370 2.363441 0.142986 10 1 0 4.164380 0.884000 -0.177826 11 8 0 -1.418266 1.212497 -0.577010 12 16 0 -2.083849 -0.326578 -0.474448 13 8 0 -3.163261 -0.326694 0.515425 14 6 0 -0.424870 1.615920 0.372918 15 1 0 -0.231684 2.671381 0.093046 16 1 0 -0.851044 1.586462 1.394309 17 6 0 -0.738581 -1.260790 0.367638 18 1 0 -0.971266 -1.313971 1.454660 19 1 0 -0.794232 -2.308112 0.018132 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259765 0.6886176 0.5673988 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0993020112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Exo Xyl - Complete\Products TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000170 -0.000286 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789613244881E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070250 -0.000106946 -0.000024469 2 6 0.000079059 -0.000069609 0.000141486 3 6 -0.000039066 0.000331543 0.000113765 4 6 -0.000106269 -0.000270535 -0.000123861 5 6 0.000119350 0.000001542 0.000023682 6 6 -0.000033155 0.000100715 -0.000018703 7 1 -0.000003104 0.000003010 -0.000013014 8 1 -0.000003806 -0.000001560 0.000018739 9 1 -0.000008204 0.000003470 -0.000029015 10 1 0.000002879 0.000001173 -0.000039917 11 8 0.000017034 -0.000219677 -0.000180027 12 16 0.000227741 0.000127118 -0.000086674 13 8 -0.000211985 -0.000051240 0.000158949 14 6 -0.000004439 0.000154953 0.000227142 15 1 -0.000008551 -0.000007014 0.000019816 16 1 0.000029357 -0.000020562 -0.000025900 17 6 -0.000040245 0.000077131 -0.000025563 18 1 0.000053415 -0.000017810 0.000046562 19 1 0.000000239 -0.000035701 -0.000182997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331543 RMS 0.000107403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259875 RMS 0.000058236 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.06D-05 DEPred=-7.05D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 8.4853D-01 2.3316D-01 Trust test= 1.50D+00 RLast= 7.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01439 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02601 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07506 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24688 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33467 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36575 0.38762 0.40389 Eigenvalues --- 0.41696 0.44167 0.45324 0.45857 0.46186 Eigenvalues --- 0.89769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.04432838D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77455 -0.66363 -0.57897 0.46806 Iteration 1 RMS(Cart)= 0.00774349 RMS(Int)= 0.00004057 Iteration 2 RMS(Cart)= 0.00004976 RMS(Int)= 0.00000738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R4 2.65500 0.00005 0.00037 0.00011 0.00048 2.65549 R5 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R6 2.66290 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R7 2.80324 -0.00008 0.00026 0.00004 0.00028 2.80352 R8 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R9 2.83881 0.00003 0.00018 -0.00011 0.00008 2.83889 R10 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R11 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R12 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R13 3.17467 -0.00009 -0.00068 -0.00039 -0.00107 3.17360 R14 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R15 2.76764 0.00026 0.00069 0.00007 0.00077 2.76841 R16 3.48018 -0.00007 -0.00081 0.00006 -0.00076 3.47942 R17 2.09551 -0.00001 0.00024 -0.00019 0.00004 2.09555 R18 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R19 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R20 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 A1 2.09828 -0.00002 -0.00016 0.00000 -0.00015 2.09813 A2 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A3 2.09299 0.00001 0.00013 -0.00006 0.00007 2.09306 A4 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A5 2.08978 0.00001 -0.00022 0.00009 -0.00013 2.08964 A6 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09392 A7 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A8 2.09941 -0.00014 -0.00176 -0.00058 -0.00233 2.09708 A9 2.10089 0.00009 0.00190 0.00057 0.00248 2.10337 A10 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A11 2.07969 -0.00001 0.00102 -0.00008 0.00096 2.08065 A12 2.10775 0.00001 -0.00091 -0.00001 -0.00094 2.10681 A13 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A14 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A15 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A16 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A17 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A18 2.09493 0.00001 0.00001 0.00005 0.00006 2.09499 A19 2.08550 0.00005 -0.00116 -0.00023 -0.00136 2.08414 A20 1.91063 0.00009 0.00100 0.00006 0.00106 1.91169 A21 1.77546 -0.00004 0.00040 0.00012 0.00053 1.77599 A22 1.80214 0.00001 0.00046 -0.00057 -0.00012 1.80202 A23 1.90252 -0.00011 -0.00124 -0.00014 -0.00136 1.90117 A24 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A25 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A26 1.79415 0.00002 -0.00023 0.00058 0.00034 1.79449 A27 1.91489 0.00006 0.00113 -0.00053 0.00058 1.91548 A28 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A29 1.97779 -0.00001 0.00274 0.00050 0.00323 1.98102 A30 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91771 A31 1.96419 -0.00003 -0.00162 -0.00035 -0.00196 1.96223 A32 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A33 1.87470 -0.00005 -0.00155 -0.00060 -0.00213 1.87256 A34 1.82658 0.00005 0.00101 0.00037 0.00138 1.82795 D1 -0.00570 0.00003 0.00007 0.00111 0.00118 -0.00452 D2 -3.13716 -0.00002 -0.00138 0.00097 -0.00041 -3.13756 D3 3.13385 0.00005 0.00019 0.00159 0.00178 3.13563 D4 0.00240 -0.00001 -0.00127 0.00145 0.00018 0.00258 D5 -0.01346 0.00002 0.00021 0.00094 0.00116 -0.01230 D6 3.13416 0.00002 -0.00139 0.00232 0.00093 3.13509 D7 3.13017 0.00001 0.00009 0.00046 0.00056 3.13074 D8 -0.00539 0.00001 -0.00150 0.00184 0.00034 -0.00505 D9 0.02222 -0.00006 -0.00020 -0.00272 -0.00293 0.01930 D10 -3.08614 -0.00011 -0.00272 -0.00153 -0.00424 -3.09038 D11 -3.12954 -0.00001 0.00126 -0.00258 -0.00133 -3.13087 D12 0.04529 -0.00005 -0.00127 -0.00139 -0.00264 0.04264 D13 -0.01978 0.00005 0.00005 0.00231 0.00236 -0.01742 D14 3.08184 0.00004 -0.00052 0.00311 0.00259 3.08442 D15 3.08855 0.00008 0.00248 0.00109 0.00359 3.09214 D16 -0.09302 0.00008 0.00191 0.00189 0.00381 -0.08921 D17 -2.44982 0.00003 -0.00884 -0.00399 -0.01282 -2.46264 D18 1.71008 -0.00002 -0.01024 -0.00457 -0.01480 1.69528 D19 -0.31840 -0.00006 -0.01003 -0.00468 -0.01470 -0.33311 D20 0.72536 -0.00001 -0.01133 -0.00277 -0.01410 0.71126 D21 -1.39793 -0.00007 -0.01273 -0.00335 -0.01608 -1.41401 D22 2.85678 -0.00010 -0.01253 -0.00346 -0.01598 2.84079 D23 0.00084 0.00001 0.00024 -0.00029 -0.00005 0.00079 D24 3.14116 -0.00003 0.00082 -0.00205 -0.00123 3.13994 D25 -3.10013 0.00001 0.00078 -0.00110 -0.00032 -3.10045 D26 0.04020 -0.00003 0.00136 -0.00286 -0.00150 0.03870 D27 -0.83859 -0.00002 0.00224 -0.00082 0.00143 -0.83716 D28 -2.82456 0.00000 0.00332 -0.00158 0.00173 -2.82282 D29 1.29041 -0.00002 0.00296 -0.00172 0.00126 1.29167 D30 2.26273 -0.00003 0.00168 -0.00001 0.00167 2.26440 D31 0.27676 0.00000 0.00276 -0.00078 0.00198 0.27874 D32 -1.89145 -0.00002 0.00240 -0.00091 0.00150 -1.88995 D33 0.01586 -0.00004 -0.00036 -0.00135 -0.00171 0.01414 D34 -3.13176 -0.00004 0.00123 -0.00273 -0.00149 -3.13326 D35 -3.12447 0.00000 -0.00095 0.00041 -0.00054 -3.12501 D36 0.01110 0.00000 0.00065 -0.00097 -0.00032 0.01078 D37 1.44721 0.00000 -0.01308 -0.00226 -0.01533 1.43188 D38 -0.45118 -0.00003 -0.01410 -0.00170 -0.01580 -0.46698 D39 1.09714 0.00002 0.00603 0.00099 0.00704 1.10418 D40 -3.08343 0.00001 0.00529 0.00153 0.00683 -3.07660 D41 -1.06184 0.00004 0.00581 0.00166 0.00747 -1.05436 D42 -0.43458 0.00002 0.01583 0.00251 0.01834 -0.41624 D43 1.70216 0.00003 0.01673 0.00280 0.01953 1.72169 D44 -2.61512 0.00010 0.01716 0.00307 0.02024 -2.59488 D45 -2.41542 -0.00006 0.01446 0.00259 0.01705 -2.39838 D46 -0.27869 -0.00006 0.01537 0.00287 0.01824 -0.26044 D47 1.68723 0.00001 0.01579 0.00315 0.01895 1.70618 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039964 0.001800 NO RMS Displacement 0.007740 0.001200 NO Predicted change in Energy=-4.057378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001305 -1.053238 -0.142979 2 6 0 1.709750 -1.555127 0.024612 3 6 0 0.627807 -0.678856 0.214883 4 6 0 0.857274 0.711054 0.211175 5 6 0 2.156067 1.206766 0.040146 6 6 0 3.227643 0.327586 -0.128145 7 1 0 3.835599 -1.739121 -0.284389 8 1 0 1.543273 -2.630654 0.015502 9 1 0 2.331804 2.281984 0.035946 10 1 0 4.236662 0.716128 -0.253009 11 8 0 -1.335229 1.241220 -0.574664 12 16 0 -2.061947 -0.260930 -0.385454 13 8 0 -3.110495 -0.172848 0.633837 14 6 0 -0.310446 1.647297 0.340449 15 1 0 -0.082232 2.681313 0.011169 16 1 0 -0.718444 1.678570 1.369082 17 6 0 -0.733250 -1.216992 0.457536 18 1 0 -0.945406 -1.231091 1.550224 19 1 0 -0.833391 -2.270857 0.137980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395742 0.000000 3 C 2.429346 1.405223 0.000000 4 C 2.799111 2.428394 1.408730 0.000000 5 C 2.419831 2.797766 2.433450 1.400658 0.000000 6 C 1.399329 2.423209 2.808868 2.425044 1.396265 7 H 1.089255 2.156054 3.415166 3.888362 3.406523 8 H 2.153884 1.088373 2.165028 3.417001 3.886119 9 H 3.406457 3.887223 3.420847 2.161658 1.089493 10 H 2.160756 3.408952 3.897272 3.411122 2.157670 11 O 4.925081 4.177390 2.857199 2.388658 3.545183 12 S 5.130602 4.008591 2.787444 3.134098 4.486302 13 O 6.223555 5.051397 3.795586 4.086945 5.476539 14 C 4.300499 3.799535 2.511389 1.502276 2.523477 15 H 4.845496 4.599870 3.440406 2.191938 2.680505 16 H 4.856505 4.261516 2.949920 2.181680 3.201794 17 C 3.786072 2.503998 1.483559 2.511538 3.794334 18 H 4.298267 3.079341 2.136142 2.968945 4.224052 19 H 4.033167 2.644369 2.162286 3.428629 4.586970 6 7 8 9 10 6 C 0.000000 7 H 2.159930 0.000000 8 H 3.407187 2.477807 0.000000 9 H 2.156184 4.305031 4.975562 0.000000 10 H 1.088427 2.487987 4.304346 2.482717 0.000000 11 O 4.674817 5.975295 4.860605 3.860462 5.605814 12 S 5.328445 6.080815 4.332894 5.094020 6.375316 13 O 6.403362 7.179454 5.299123 6.000191 7.453689 14 C 3.805167 5.389614 4.673621 2.734417 4.679259 15 H 4.063830 5.914134 5.555113 2.446967 4.752324 16 H 4.431530 5.929071 5.051431 3.383101 5.301938 17 C 4.291552 4.658052 2.715951 4.670666 5.379763 18 H 4.760330 5.146058 3.241554 5.037345 5.822125 19 H 4.828533 4.718115 2.406862 5.545920 5.897490 11 12 13 14 15 11 O 0.000000 12 S 1.679397 0.000000 13 O 2.571309 1.464980 0.000000 14 C 1.432658 2.689985 3.352503 0.000000 15 H 1.996765 3.568386 4.207651 1.108917 0.000000 16 H 2.085629 2.940248 3.112915 1.107035 1.803937 17 C 2.733243 1.841228 2.602424 2.897692 3.977417 18 H 3.283204 2.436129 2.578226 3.186196 4.291930 19 H 3.618616 2.413118 3.135716 3.958080 5.010420 16 17 18 19 16 H 0.000000 17 C 3.035690 0.000000 18 H 2.924116 1.113183 0.000000 19 H 4.138453 1.105792 1.757297 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997751 -0.931244 -0.163204 2 6 0 1.724250 -1.489678 -0.043030 3 6 0 0.605163 -0.665161 0.163047 4 6 0 0.779427 0.731442 0.223491 5 6 0 2.060465 1.284139 0.099762 6 6 0 3.168912 0.455357 -0.084692 7 1 0 3.860994 -1.577434 -0.317246 8 1 0 1.600697 -2.569431 -0.101547 9 1 0 2.193524 2.364523 0.145155 10 1 0 4.163855 0.887816 -0.172671 11 8 0 -1.417678 1.209944 -0.582398 12 16 0 -2.087653 -0.326082 -0.472259 13 8 0 -3.157258 -0.323272 0.528792 14 6 0 -0.426621 1.615162 0.369503 15 1 0 -0.233582 2.670628 0.089458 16 1 0 -0.854206 1.585697 1.390204 17 6 0 -0.737706 -1.265748 0.355262 18 1 0 -0.969004 -1.335707 1.441901 19 1 0 -0.790189 -2.307764 -0.011104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257684 0.6885830 0.5673920 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1082425918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Exo Xyl - Complete\Products TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 -0.000106 -0.000219 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789668728171E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060130 -0.000077215 -0.000011722 2 6 0.000098958 -0.000044292 -0.000001330 3 6 -0.000050633 0.000112497 0.000030489 4 6 -0.000022264 -0.000049589 -0.000026230 5 6 0.000095096 -0.000008475 -0.000046146 6 6 -0.000024333 0.000081590 0.000030310 7 1 0.000011194 0.000008264 0.000009757 8 1 -0.000005772 0.000003520 0.000035027 9 1 -0.000014310 0.000005763 0.000003980 10 1 0.000006016 -0.000009125 -0.000028006 11 8 -0.000073552 -0.000061272 -0.000030568 12 16 0.000016515 0.000094086 -0.000024262 13 8 -0.000002268 -0.000014118 -0.000007142 14 6 0.000046445 0.000066802 0.000046488 15 1 -0.000016296 -0.000046211 0.000029871 16 1 -0.000004618 -0.000009274 -0.000005067 17 6 -0.000009304 -0.000023669 0.000118538 18 1 0.000019068 -0.000011537 -0.000079698 19 1 -0.000009814 -0.000017746 -0.000044289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118538 RMS 0.000045804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081718 RMS 0.000022817 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.55D-06 DEPred=-4.06D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 8.4853D-01 1.9469D-01 Trust test= 1.37D+00 RLast= 6.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02514 0.04110 0.06426 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19197 0.21999 0.22215 0.22743 0.23126 Eigenvalues --- 0.23784 0.24542 0.31279 0.32626 0.32897 Eigenvalues --- 0.32981 0.33111 0.33572 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36618 0.38415 0.40341 Eigenvalues --- 0.41689 0.43962 0.45301 0.45833 0.46167 Eigenvalues --- 0.89673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.81118347D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52488 -0.66918 -0.03304 0.39577 -0.21844 Iteration 1 RMS(Cart)= 0.00229786 RMS(Int)= 0.00001548 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00001535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 -0.00004 -0.00014 -0.00004 -0.00018 2.63739 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R4 2.65549 0.00007 0.00018 0.00013 0.00032 2.65580 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66191 R7 2.80352 0.00002 0.00013 0.00004 0.00018 2.80370 R8 2.64686 0.00006 0.00011 0.00014 0.00025 2.64711 R9 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R10 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R11 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R12 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R13 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 R14 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R15 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76850 R16 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R17 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R18 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R19 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R20 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 A1 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A2 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A3 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A4 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A5 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A6 2.09392 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A7 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A8 2.09708 -0.00003 -0.00045 -0.00002 -0.00049 2.09659 A9 2.10337 0.00003 0.00043 0.00007 0.00053 2.10390 A10 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A11 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A12 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A13 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A14 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A15 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A16 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A17 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A18 2.09499 0.00001 0.00000 0.00011 0.00012 2.09511 A19 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 A20 1.91169 0.00001 0.00062 -0.00019 0.00041 1.91210 A21 1.77599 0.00001 0.00004 0.00022 0.00036 1.77635 A22 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A23 1.90117 0.00000 -0.00057 0.00025 -0.00031 1.90086 A24 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A25 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A26 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A27 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A28 1.90225 0.00000 0.00010 -0.00009 0.00002 1.90227 A29 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A30 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A31 1.96223 0.00000 -0.00041 0.00001 -0.00043 1.96180 A32 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A33 1.87256 0.00000 -0.00071 0.00006 -0.00069 1.87188 A34 1.82795 0.00001 0.00050 -0.00012 0.00038 1.82833 D1 -0.00452 0.00000 0.00038 -0.00007 0.00032 -0.00420 D2 -3.13756 0.00001 0.00079 -0.00034 0.00045 -3.13712 D3 3.13563 0.00000 0.00051 -0.00019 0.00031 3.13594 D4 0.00258 0.00000 0.00091 -0.00046 0.00044 0.00302 D5 -0.01230 0.00001 0.00092 0.00021 0.00113 -0.01117 D6 3.13509 0.00001 0.00113 0.00001 0.00114 3.13623 D7 3.13074 0.00001 0.00080 0.00034 0.00114 3.13187 D8 -0.00505 0.00001 0.00101 0.00014 0.00115 -0.00390 D9 0.01930 -0.00002 -0.00185 -0.00023 -0.00209 0.01721 D10 -3.09038 -0.00003 -0.00249 -0.00049 -0.00298 -3.09336 D11 -3.13087 -0.00002 -0.00225 0.00004 -0.00222 -3.13309 D12 0.04264 -0.00003 -0.00289 -0.00022 -0.00311 0.03953 D13 -0.01742 0.00002 0.00203 0.00039 0.00243 -0.01499 D14 3.08442 0.00003 0.00225 0.00074 0.00299 3.08742 D15 3.09214 0.00003 0.00266 0.00065 0.00331 3.09544 D16 -0.08921 0.00003 0.00287 0.00100 0.00387 -0.08533 D17 -2.46264 -0.00001 -0.00155 -0.00079 -0.00232 -2.46496 D18 1.69528 -0.00001 -0.00234 -0.00069 -0.00304 1.69224 D19 -0.33311 -0.00003 -0.00278 -0.00060 -0.00337 -0.33648 D20 0.71126 -0.00001 -0.00218 -0.00105 -0.00322 0.70804 D21 -1.41401 -0.00002 -0.00298 -0.00095 -0.00394 -1.41794 D22 2.84079 -0.00003 -0.00342 -0.00086 -0.00427 2.83652 D23 0.00079 -0.00001 -0.00075 -0.00025 -0.00100 -0.00021 D24 3.13994 -0.00001 -0.00084 0.00015 -0.00069 3.13925 D25 -3.10045 -0.00001 -0.00096 -0.00061 -0.00157 -3.10202 D26 0.03870 -0.00001 -0.00105 -0.00020 -0.00126 0.03744 D27 -0.83716 -0.00002 -0.00189 -0.00052 -0.00241 -0.83958 D28 -2.82282 -0.00001 -0.00212 -0.00040 -0.00252 -2.82535 D29 1.29167 -0.00002 -0.00244 -0.00026 -0.00270 1.28897 D30 2.26440 -0.00001 -0.00168 -0.00016 -0.00184 2.26256 D31 0.27874 -0.00001 -0.00190 -0.00005 -0.00195 0.27679 D32 -1.88995 -0.00001 -0.00223 0.00009 -0.00213 -1.89208 D33 0.01414 -0.00001 -0.00074 -0.00005 -0.00079 0.01335 D34 -3.13326 -0.00001 -0.00095 0.00015 -0.00080 -3.13405 D35 -3.12501 -0.00001 -0.00065 -0.00045 -0.00110 -3.12611 D36 0.01078 -0.00001 -0.00086 -0.00025 -0.00111 0.00967 D37 1.43188 0.00001 0.00014 0.00020 0.00035 1.43223 D38 -0.46698 0.00002 -0.00011 0.00023 0.00012 -0.46686 D39 1.10418 0.00000 0.00047 -0.00021 0.00027 1.10445 D40 -3.07660 0.00000 0.00071 -0.00022 0.00050 -3.07610 D41 -1.05436 0.00000 0.00097 -0.00040 0.00058 -1.05379 D42 -0.41624 0.00000 0.00076 0.00038 0.00114 -0.41510 D43 1.72169 0.00000 0.00132 0.00044 0.00178 1.72346 D44 -2.59488 0.00001 0.00180 0.00023 0.00203 -2.59285 D45 -2.39838 -0.00002 0.00008 0.00053 0.00059 -2.39778 D46 -0.26044 -0.00001 0.00064 0.00059 0.00123 -0.25922 D47 1.70618 0.00000 0.00112 0.00037 0.00148 1.70766 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010547 0.001800 NO RMS Displacement 0.002298 0.001200 NO Predicted change in Energy=-5.369046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001422 -1.053349 -0.141685 2 6 0 1.710108 -1.555108 0.027360 3 6 0 0.627846 -0.678540 0.215668 4 6 0 0.857356 0.711249 0.211008 5 6 0 2.156054 1.206920 0.038091 6 6 0 3.227503 0.327665 -0.129932 7 1 0 3.835908 -1.739259 -0.281840 8 1 0 1.543803 -2.630677 0.021083 9 1 0 2.331546 2.282178 0.032546 10 1 0 4.236323 0.716039 -0.257010 11 8 0 -1.335174 1.242610 -0.573545 12 16 0 -2.061877 -0.259531 -0.385956 13 8 0 -3.110796 -0.172991 0.633151 14 6 0 -0.310206 1.647512 0.342063 15 1 0 -0.082193 2.681966 0.014469 16 1 0 -0.717986 1.677035 1.370794 17 6 0 -0.733524 -1.217143 0.456089 18 1 0 -0.946469 -1.234230 1.548394 19 1 0 -0.833301 -2.270142 0.133151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395647 0.000000 3 C 2.429413 1.405391 0.000000 4 C 2.799146 2.428433 1.408620 0.000000 5 C 2.419873 2.797818 2.433499 1.400788 0.000000 6 C 1.399447 2.423234 2.808934 2.425072 1.396182 7 H 1.089257 2.156048 3.415304 3.888400 3.406499 8 H 2.153860 1.088369 2.165105 3.416980 3.886168 9 H 3.406587 3.887284 3.420816 2.161690 1.089498 10 H 2.160790 3.408920 3.897356 3.411228 2.157676 11 O 4.925851 4.178763 2.857818 2.388526 3.544581 12 S 5.130967 4.009641 2.787854 3.133800 4.485671 13 O 6.223714 5.051569 3.795697 4.087336 5.477040 14 C 4.300644 3.799668 2.511261 1.502320 2.523680 15 H 4.846199 4.600576 3.440586 2.192055 2.680684 16 H 4.855573 4.259954 2.948612 2.181639 3.202689 17 C 3.786025 2.503870 1.483652 2.511904 3.794795 18 H 4.298247 3.077971 2.136216 2.971073 4.226805 19 H 4.032521 2.644125 2.162164 3.428275 4.586419 6 7 8 9 10 6 C 0.000000 7 H 2.159955 0.000000 8 H 3.407263 2.477930 0.000000 9 H 2.156214 4.305101 4.975622 0.000000 10 H 1.088439 2.487858 4.304360 2.482903 0.000000 11 O 4.674606 5.976347 4.862556 3.859130 5.605270 12 S 5.328029 6.081472 4.334621 5.092897 6.374613 13 O 6.403670 7.179631 5.299069 6.000639 7.454054 14 C 3.805281 5.389780 4.673679 2.734494 4.679471 15 H 4.064194 5.914942 5.555905 2.446690 4.752699 16 H 4.431689 5.927918 5.049138 3.384783 5.302682 17 C 4.291805 4.657988 2.715424 4.671112 5.380063 18 H 4.762178 5.145477 3.237931 5.040665 5.824463 19 H 4.827830 4.717581 2.406900 5.545268 5.896659 11 12 13 14 15 11 O 0.000000 12 S 1.679201 0.000000 13 O 2.571551 1.465025 0.000000 14 C 1.432775 2.689829 3.352950 0.000000 15 H 1.996864 3.568178 4.207848 1.108784 0.000000 16 H 2.085689 2.939813 3.113238 1.106998 1.803812 17 C 2.733590 1.841354 2.602504 2.898008 3.977727 18 H 3.284579 2.436367 2.578413 3.188182 4.293773 19 H 3.618110 2.412763 3.136084 3.957939 5.010151 16 17 18 19 16 H 0.000000 17 C 3.035324 0.000000 18 H 2.925613 1.113000 0.000000 19 H 4.138268 1.105916 1.757508 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998023 -0.931131 -0.162457 2 6 0 1.724844 -1.489791 -0.041031 3 6 0 0.605308 -0.665213 0.163503 4 6 0 0.779369 0.731318 0.223619 5 6 0 2.060239 1.284359 0.098208 6 6 0 3.168709 0.455783 -0.086396 7 1 0 3.861556 -1.577158 -0.315564 8 1 0 1.601620 -2.569701 -0.097202 9 1 0 2.192867 2.364838 0.142739 10 1 0 4.163415 0.888397 -0.176436 11 8 0 -1.417953 1.210896 -0.580645 12 16 0 -2.087583 -0.325230 -0.472798 13 8 0 -3.157461 -0.324625 0.528030 14 6 0 -0.426719 1.614687 0.371854 15 1 0 -0.234144 2.670671 0.093979 16 1 0 -0.853979 1.582933 1.392582 17 6 0 -0.737690 -1.266528 0.353235 18 1 0 -0.969601 -1.340020 1.439322 19 1 0 -0.789594 -2.307359 -0.016936 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254787 0.6885694 0.5673296 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008969482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Exo Xyl - Complete\Products TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 0.000004 -0.000042 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789677481791E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039354 -0.000026196 0.000002252 2 6 0.000039876 0.000012166 -0.000005108 3 6 -0.000026963 0.000017672 -0.000010017 4 6 -0.000014900 -0.000015994 0.000006293 5 6 0.000030895 -0.000024995 0.000001580 6 6 -0.000025366 0.000040282 0.000013787 7 1 0.000006348 0.000005127 0.000005503 8 1 -0.000007499 0.000003682 0.000002833 9 1 -0.000009909 -0.000000362 -0.000005249 10 1 -0.000000259 -0.000006964 -0.000008814 11 8 -0.000031532 -0.000007859 0.000019789 12 16 -0.000032371 0.000024213 0.000011083 13 8 0.000043528 0.000000225 -0.000032248 14 6 0.000042241 -0.000010123 -0.000034967 15 1 -0.000001596 -0.000006222 0.000008425 16 1 -0.000007377 -0.000005742 0.000009226 17 6 0.000044614 -0.000005754 0.000041023 18 1 -0.000008244 -0.000004423 -0.000027814 19 1 -0.000002133 0.000011265 0.000002422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044614 RMS 0.000020675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053585 RMS 0.000010876 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.75D-07 DEPred=-5.37D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.42D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06424 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23052 Eigenvalues --- 0.23703 0.24583 0.31379 0.32521 0.32693 Eigenvalues --- 0.32967 0.33074 0.33638 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36628 0.38089 0.40371 Eigenvalues --- 0.41699 0.43767 0.45230 0.45796 0.46243 Eigenvalues --- 0.90296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.22798437D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23076 -0.25689 -0.04047 0.08533 -0.01873 Iteration 1 RMS(Cart)= 0.00052149 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R5 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R6 2.66191 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R8 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R9 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R10 2.63840 -0.00004 -0.00002 -0.00009 -0.00011 2.63830 R11 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R13 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R14 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R15 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 R16 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R17 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R18 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R19 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R20 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 A1 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A2 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A3 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A4 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A5 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A6 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A7 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A8 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A9 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A10 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A11 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A12 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A13 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A14 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A15 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A16 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A17 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09534 A18 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A19 2.08404 -0.00001 0.00005 0.00000 0.00004 2.08408 A20 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 A21 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A22 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A23 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A24 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A25 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A26 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A27 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A28 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A29 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A30 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A31 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A32 1.89521 -0.00001 0.00003 -0.00005 -0.00002 1.89519 A33 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A34 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82831 D1 -0.00420 0.00000 0.00011 -0.00020 -0.00009 -0.00430 D2 -3.13712 0.00000 0.00005 -0.00005 0.00000 -3.13712 D3 3.13594 0.00000 0.00013 -0.00023 -0.00010 3.13583 D4 0.00302 0.00000 0.00007 -0.00009 -0.00001 0.00301 D5 -0.01117 0.00000 0.00018 0.00011 0.00029 -0.01089 D6 3.13623 0.00001 0.00030 0.00009 0.00039 3.13662 D7 3.13187 0.00000 0.00016 0.00014 0.00030 3.13217 D8 -0.00390 0.00001 0.00028 0.00012 0.00040 -0.00351 D9 0.01721 0.00000 -0.00039 0.00013 -0.00027 0.01694 D10 -3.09336 0.00000 -0.00038 0.00010 -0.00029 -3.09365 D11 -3.13309 0.00000 -0.00034 -0.00002 -0.00036 -3.13344 D12 0.03953 0.00000 -0.00033 -0.00005 -0.00038 0.03915 D13 -0.01499 0.00000 0.00040 0.00004 0.00044 -0.01456 D14 3.08742 0.00000 0.00054 0.00005 0.00059 3.08801 D15 3.09544 0.00000 0.00039 0.00007 0.00046 3.09590 D16 -0.08533 0.00000 0.00054 0.00007 0.00061 -0.08472 D17 -2.46496 -0.00001 0.00014 -0.00006 0.00008 -2.46489 D18 1.69224 0.00000 0.00012 -0.00011 0.00001 1.69225 D19 -0.33648 -0.00001 0.00008 -0.00018 -0.00010 -0.33659 D20 0.70804 0.00000 0.00015 -0.00009 0.00006 0.70810 D21 -1.41794 0.00000 0.00013 -0.00014 -0.00001 -1.41795 D22 2.83652 0.00000 0.00009 -0.00021 -0.00012 2.83640 D23 -0.00021 0.00000 -0.00012 -0.00013 -0.00025 -0.00046 D24 3.13925 0.00000 -0.00022 -0.00009 -0.00031 3.13894 D25 -3.10202 0.00000 -0.00026 -0.00014 -0.00040 -3.10242 D26 0.03744 -0.00001 -0.00036 -0.00010 -0.00046 0.03698 D27 -0.83958 0.00000 -0.00054 0.00001 -0.00054 -0.84011 D28 -2.82535 -0.00001 -0.00061 -0.00011 -0.00072 -2.82607 D29 1.28897 -0.00001 -0.00060 -0.00009 -0.00069 1.28828 D30 2.26256 0.00000 -0.00040 0.00002 -0.00038 2.26218 D31 0.27679 -0.00001 -0.00047 -0.00010 -0.00057 0.27622 D32 -1.89208 0.00000 -0.00046 -0.00008 -0.00053 -1.89261 D33 0.01335 0.00000 -0.00017 0.00006 -0.00011 0.01324 D34 -3.13405 0.00000 -0.00029 0.00008 -0.00022 -3.13427 D35 -3.12611 0.00000 -0.00008 0.00002 -0.00005 -3.12616 D36 0.00967 0.00000 -0.00020 0.00004 -0.00016 0.00951 D37 1.43223 0.00000 0.00088 0.00006 0.00093 1.43316 D38 -0.46686 0.00002 0.00092 0.00010 0.00102 -0.46584 D39 1.10445 -0.00001 -0.00036 -0.00013 -0.00049 1.10396 D40 -3.07610 0.00000 -0.00028 -0.00003 -0.00031 -3.07642 D41 -1.05379 0.00000 -0.00032 -0.00002 -0.00034 -1.05413 D42 -0.41510 0.00000 -0.00079 0.00001 -0.00078 -0.41588 D43 1.72346 0.00000 -0.00075 0.00018 -0.00058 1.72289 D44 -2.59285 0.00000 -0.00076 0.00011 -0.00065 -2.59349 D45 -2.39778 0.00000 -0.00076 0.00005 -0.00071 -2.39849 D46 -0.25922 0.00001 -0.00072 0.00021 -0.00051 -0.25972 D47 1.70766 0.00000 -0.00073 0.00015 -0.00058 1.70708 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002071 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-3.883647D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001411 -1.053373 -0.141518 2 6 0 1.710165 -1.555102 0.027726 3 6 0 0.627883 -0.678494 0.215782 4 6 0 0.857409 0.711239 0.210985 5 6 0 2.156047 1.206913 0.037660 6 6 0 3.227443 0.327676 -0.130335 7 1 0 3.835976 -1.739248 -0.281385 8 1 0 1.543825 -2.630664 0.021900 9 1 0 2.331407 2.282187 0.031735 10 1 0 4.236221 0.715980 -0.257938 11 8 0 -1.335247 1.243042 -0.573073 12 16 0 -2.061595 -0.259356 -0.386498 13 8 0 -3.111045 -0.173463 0.632055 14 6 0 -0.310076 1.647449 0.342538 15 1 0 -0.082110 2.682071 0.015533 16 1 0 -0.717763 1.676381 1.371345 17 6 0 -0.733497 -1.217003 0.456054 18 1 0 -0.946826 -1.234046 1.548215 19 1 0 -0.833288 -2.269985 0.133121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396127 7 H 1.089259 2.156045 3.415294 3.888338 3.406437 8 H 2.153859 1.088364 2.165065 3.416904 3.886137 9 H 3.406594 3.887254 3.420746 2.161638 1.089495 10 H 2.160769 3.408868 3.897316 3.411199 2.157664 11 O 4.926090 4.179127 2.858054 2.388577 3.544494 12 S 5.130741 4.009577 2.787778 3.133628 4.485350 13 O 6.223727 5.051555 3.795777 4.087619 5.477318 14 C 4.300546 3.799582 2.511145 1.502271 2.523646 15 H 4.846267 4.600656 3.440580 2.192049 2.680658 16 H 4.855158 4.259417 2.948140 2.181537 3.202796 17 C 3.785948 2.503849 1.483603 2.511803 3.794718 18 H 4.298420 3.078078 2.136288 2.971125 4.227041 19 H 4.032429 2.644110 2.162105 3.428150 4.586291 6 7 8 9 10 6 C 0.000000 7 H 2.159931 0.000000 8 H 3.407275 2.478015 0.000000 9 H 2.156214 4.305080 4.975589 0.000000 10 H 1.088437 2.487748 4.304339 2.482988 0.000000 11 O 4.674618 5.976678 4.862987 3.858752 5.605208 12 S 5.327678 6.081321 4.334621 5.092428 6.374189 13 O 6.403813 7.179635 5.298862 6.000908 7.454229 14 C 3.805188 5.389689 4.673544 2.734397 4.679426 15 H 4.064184 5.915033 5.555975 2.446474 4.752713 16 H 4.431557 5.927442 5.048407 3.385113 5.302725 17 C 4.291728 4.657965 2.715349 4.670975 5.379991 18 H 4.762460 5.145664 3.237826 5.040874 5.824840 19 H 4.827711 4.717576 2.406891 5.545074 5.896511 11 12 13 14 15 11 O 0.000000 12 S 1.679164 0.000000 13 O 2.571436 1.464983 0.000000 14 C 1.432782 2.689836 3.353352 0.000000 15 H 1.996901 3.568191 4.208162 1.108757 0.000000 16 H 2.085625 2.939894 3.113884 1.107019 1.803800 17 C 2.733684 1.841419 2.602439 2.897802 3.977580 18 H 3.284311 2.436359 2.578378 3.187808 4.293346 19 H 3.618291 2.412751 3.135684 3.957764 5.010085 16 17 18 19 16 H 0.000000 17 C 3.034745 0.000000 18 H 2.924779 1.112932 0.000000 19 H 4.137674 1.105900 1.757428 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489827 -0.040693 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223673 5 6 0 2.060203 1.284342 0.097763 6 6 0 3.168610 0.455790 -0.086912 7 1 0 3.861564 -1.577177 -0.315304 8 1 0 1.601598 -2.569751 -0.096419 9 1 0 2.192703 2.364848 0.141918 10 1 0 4.163277 0.888362 -0.177551 11 8 0 -1.418139 1.211264 -0.579902 12 16 0 -2.087369 -0.325065 -0.473042 13 8 0 -3.157665 -0.325123 0.527278 14 6 0 -0.426614 1.614561 0.372511 15 1 0 -0.234129 2.670691 0.095233 16 1 0 -0.853678 1.582200 1.393324 17 6 0 -0.737669 -1.266434 0.353372 18 1 0 -0.969879 -1.339908 1.439326 19 1 0 -0.789610 -2.307245 -0.016804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885918 0.5673346 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030389246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Exo Xyl - Complete\Products TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000003 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789677986016E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007413 -0.000020910 -0.000001953 2 6 0.000023382 -0.000008642 0.000000209 3 6 -0.000016836 0.000002870 0.000000400 4 6 -0.000018594 -0.000005404 0.000004763 5 6 0.000023885 0.000006419 -0.000000383 6 6 0.000003734 0.000021341 0.000001091 7 1 0.000003519 0.000000957 0.000001839 8 1 -0.000003196 -0.000002006 -0.000003348 9 1 -0.000001785 0.000003259 -0.000002044 10 1 0.000002158 -0.000002484 -0.000000697 11 8 -0.000008078 0.000002964 0.000004871 12 16 -0.000015827 0.000008267 0.000009723 13 8 0.000011623 0.000000082 -0.000012614 14 6 0.000005829 0.000000871 -0.000015024 15 1 -0.000002114 0.000001323 0.000000007 16 1 -0.000004768 0.000001426 0.000008746 17 6 0.000012746 -0.000008856 0.000002886 18 1 -0.000005430 -0.000000021 -0.000000559 19 1 -0.000002835 -0.000001457 0.000002088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023885 RMS 0.000008813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025435 RMS 0.000005095 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.04D-08 DEPred=-3.88D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.14D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00719 0.01331 0.01639 0.01958 Eigenvalues --- 0.02036 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06425 0.06521 0.06806 Eigenvalues --- 0.07363 0.09947 0.11196 0.11463 0.11828 Eigenvalues --- 0.14825 0.15443 0.16000 0.16002 0.16009 Eigenvalues --- 0.18813 0.21998 0.22241 0.22756 0.22861 Eigenvalues --- 0.23784 0.24545 0.31497 0.31845 0.32696 Eigenvalues --- 0.32954 0.33246 0.34029 0.34887 0.34901 Eigenvalues --- 0.34989 0.35045 0.36295 0.37993 0.40570 Eigenvalues --- 0.41685 0.43136 0.44992 0.45804 0.50617 Eigenvalues --- 0.88079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.45941253D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01880 0.02410 -0.06671 0.03070 -0.00688 Iteration 1 RMS(Cart)= 0.00007678 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R8 2.64710 0.00003 0.00000 0.00005 0.00006 2.64715 R9 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R10 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.17316 0.00000 0.00000 -0.00002 -0.00001 3.17315 R14 2.70756 0.00000 0.00000 0.00000 0.00000 2.70757 R15 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 R16 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R17 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R18 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R19 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R20 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A3 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00001 0.00002 0.00002 2.08985 A6 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A9 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A12 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A15 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09534 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A18 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A19 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 A20 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 A21 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A22 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A23 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A24 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A25 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A26 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A27 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A28 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90224 A29 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A30 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A31 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A32 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A33 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A34 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 D1 -0.00430 0.00000 -0.00002 -0.00001 -0.00003 -0.00432 D2 -3.13712 0.00000 0.00003 -0.00011 -0.00008 -3.13720 D3 3.13583 0.00000 -0.00004 0.00000 -0.00005 3.13579 D4 0.00301 0.00000 0.00001 -0.00011 -0.00010 0.00292 D5 -0.01089 0.00000 0.00002 0.00001 0.00004 -0.01085 D6 3.13662 0.00000 0.00002 0.00005 0.00007 3.13669 D7 3.13217 0.00000 0.00004 0.00001 0.00005 3.13222 D8 -0.00351 0.00000 0.00004 0.00005 0.00009 -0.00342 D9 0.01694 0.00000 -0.00001 0.00000 -0.00002 0.01692 D10 -3.09365 0.00000 -0.00003 0.00001 -0.00001 -3.09366 D11 -3.13344 0.00000 -0.00007 0.00010 0.00004 -3.13341 D12 0.03915 0.00000 -0.00008 0.00012 0.00004 0.03919 D13 -0.01456 0.00000 0.00005 0.00000 0.00005 -0.01450 D14 3.08801 0.00000 0.00007 0.00001 0.00009 3.08809 D15 3.09590 0.00000 0.00006 -0.00001 0.00005 3.09595 D16 -0.08472 0.00000 0.00009 -0.00001 0.00008 -0.08464 D17 -2.46489 0.00000 0.00011 -0.00014 -0.00003 -2.46492 D18 1.69225 0.00000 0.00011 -0.00010 0.00001 1.69226 D19 -0.33659 0.00000 0.00010 -0.00012 -0.00002 -0.33660 D20 0.70810 0.00000 0.00010 -0.00012 -0.00003 0.70807 D21 -1.41795 0.00000 0.00010 -0.00009 0.00002 -1.41794 D22 2.83640 0.00000 0.00009 -0.00010 -0.00001 2.83639 D23 -0.00046 0.00000 -0.00005 0.00000 -0.00005 -0.00051 D24 3.13894 0.00000 0.00001 -0.00010 -0.00010 3.13885 D25 -3.10242 0.00000 -0.00007 -0.00001 -0.00008 -3.10250 D26 0.03698 0.00000 -0.00002 -0.00011 -0.00013 0.03685 D27 -0.84011 0.00000 -0.00011 0.00009 -0.00002 -0.84013 D28 -2.82607 0.00000 -0.00012 0.00006 -0.00007 -2.82614 D29 1.28828 0.00000 -0.00012 0.00007 -0.00005 1.28823 D30 2.26218 0.00000 -0.00009 0.00010 0.00001 2.26219 D31 0.27622 0.00000 -0.00010 0.00006 -0.00003 0.27619 D32 -1.89261 0.00000 -0.00010 0.00008 -0.00001 -1.89263 D33 0.01324 0.00000 0.00001 -0.00001 0.00000 0.01324 D34 -3.13427 0.00000 0.00001 -0.00005 -0.00003 -3.13430 D35 -3.12616 0.00000 -0.00004 0.00010 0.00005 -3.12611 D36 0.00951 0.00000 -0.00004 0.00006 0.00001 0.00953 D37 1.43316 0.00000 0.00026 -0.00003 0.00022 1.43338 D38 -0.46584 0.00000 0.00025 -0.00004 0.00021 -0.46563 D39 1.10396 0.00000 -0.00011 -0.00006 -0.00017 1.10379 D40 -3.07642 0.00000 -0.00009 -0.00002 -0.00011 -3.07653 D41 -1.05413 0.00000 -0.00010 -0.00005 -0.00015 -1.05428 D42 -0.41588 0.00000 -0.00024 0.00013 -0.00011 -0.41600 D43 1.72289 0.00000 -0.00024 0.00014 -0.00009 1.72279 D44 -2.59349 0.00000 -0.00024 0.00009 -0.00015 -2.59364 D45 -2.39849 0.00000 -0.00024 0.00013 -0.00011 -2.39860 D46 -0.25972 0.00000 -0.00023 0.00014 -0.00009 -0.25982 D47 1.70708 0.00000 -0.00024 0.00009 -0.00015 1.70693 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-5.531346D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6792 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4328 -DE/DX = 0.0 ! ! R15 R(12,13) 1.465 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8414 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.107 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.1268 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9423 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0539 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0448 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.409 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.5521 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.781 -DE/DX = 0.0 ! ! A22 A(13,12,17) 103.24 -DE/DX = 0.0 ! ! A23 A(4,14,11) 108.9169 -DE/DX = 0.0 ! ! A24 A(4,14,15) 113.3231 -DE/DX = 0.0 ! ! A25 A(4,14,16) 112.5738 -DE/DX = 0.0 ! ! A26 A(11,14,15) 102.8278 -DE/DX = 0.0 ! ! A27 A(11,14,16) 109.741 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9913 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.5125 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.8999 -DE/DX = 0.0 ! ! A31 A(3,17,19) 112.4028 -DE/DX = 0.0 ! ! A32 A(12,17,18) 108.5863 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.2465 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7547 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.7436 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1726 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7152 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4601 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -177.2532 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.5331 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 2.2432 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 176.9297 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 177.3821 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) -141.2276 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) 96.9588 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -19.2849 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) 40.571 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) -81.2427 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) 162.5137 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.8481 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -177.7557 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 2.1187 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) -48.1349 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) -161.9219 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) 73.813 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) 129.6132 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) 15.8262 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) -108.4388 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5803 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.116 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.5451 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 82.1142 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -26.6906 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) 63.2524 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -176.2656 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) -60.3971 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) -23.8283 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) 98.7142 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) -148.5963 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) -137.4236 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) -14.8811 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 97.8085 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001411 -1.053373 -0.141518 2 6 0 1.710165 -1.555102 0.027726 3 6 0 0.627883 -0.678494 0.215782 4 6 0 0.857409 0.711239 0.210985 5 6 0 2.156047 1.206913 0.037660 6 6 0 3.227443 0.327676 -0.130335 7 1 0 3.835976 -1.739248 -0.281385 8 1 0 1.543825 -2.630664 0.021900 9 1 0 2.331407 2.282187 0.031735 10 1 0 4.236221 0.715980 -0.257938 11 8 0 -1.335247 1.243042 -0.573073 12 16 0 -2.061595 -0.259356 -0.386498 13 8 0 -3.111045 -0.173463 0.632055 14 6 0 -0.310076 1.647449 0.342538 15 1 0 -0.082110 2.682071 0.015533 16 1 0 -0.717763 1.676381 1.371345 17 6 0 -0.733497 -1.217003 0.456054 18 1 0 -0.946826 -1.234046 1.548215 19 1 0 -0.833288 -2.269985 0.133121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396127 7 H 1.089259 2.156045 3.415294 3.888338 3.406437 8 H 2.153859 1.088364 2.165065 3.416904 3.886137 9 H 3.406594 3.887254 3.420746 2.161638 1.089495 10 H 2.160769 3.408868 3.897316 3.411199 2.157664 11 O 4.926090 4.179127 2.858054 2.388577 3.544494 12 S 5.130741 4.009577 2.787778 3.133628 4.485350 13 O 6.223727 5.051555 3.795777 4.087619 5.477318 14 C 4.300546 3.799582 2.511145 1.502271 2.523646 15 H 4.846267 4.600656 3.440580 2.192049 2.680658 16 H 4.855158 4.259417 2.948140 2.181537 3.202796 17 C 3.785948 2.503849 1.483603 2.511803 3.794718 18 H 4.298420 3.078078 2.136288 2.971125 4.227041 19 H 4.032429 2.644110 2.162105 3.428150 4.586291 6 7 8 9 10 6 C 0.000000 7 H 2.159931 0.000000 8 H 3.407275 2.478015 0.000000 9 H 2.156214 4.305080 4.975589 0.000000 10 H 1.088437 2.487748 4.304339 2.482988 0.000000 11 O 4.674618 5.976678 4.862987 3.858752 5.605208 12 S 5.327678 6.081321 4.334621 5.092428 6.374189 13 O 6.403813 7.179635 5.298862 6.000908 7.454229 14 C 3.805188 5.389689 4.673544 2.734397 4.679426 15 H 4.064184 5.915033 5.555975 2.446474 4.752713 16 H 4.431557 5.927442 5.048407 3.385113 5.302725 17 C 4.291728 4.657965 2.715349 4.670975 5.379991 18 H 4.762460 5.145664 3.237826 5.040874 5.824840 19 H 4.827711 4.717576 2.406891 5.545074 5.896511 11 12 13 14 15 11 O 0.000000 12 S 1.679164 0.000000 13 O 2.571436 1.464983 0.000000 14 C 1.432782 2.689836 3.353352 0.000000 15 H 1.996901 3.568191 4.208162 1.108757 0.000000 16 H 2.085625 2.939894 3.113884 1.107019 1.803800 17 C 2.733684 1.841419 2.602439 2.897802 3.977580 18 H 3.284311 2.436359 2.578378 3.187808 4.293346 19 H 3.618291 2.412751 3.135684 3.957764 5.010085 16 17 18 19 16 H 0.000000 17 C 3.034745 0.000000 18 H 2.924779 1.112932 0.000000 19 H 4.137674 1.105900 1.757428 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489827 -0.040693 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223673 5 6 0 2.060203 1.284342 0.097763 6 6 0 3.168610 0.455790 -0.086912 7 1 0 3.861564 -1.577177 -0.315304 8 1 0 1.601598 -2.569751 -0.096419 9 1 0 2.192703 2.364848 0.141918 10 1 0 4.163277 0.888362 -0.177551 11 8 0 -1.418139 1.211264 -0.579902 12 16 0 -2.087369 -0.325065 -0.473042 13 8 0 -3.157665 -0.325123 0.527278 14 6 0 -0.426614 1.614561 0.372511 15 1 0 -0.234129 2.670691 0.095233 16 1 0 -0.853678 1.582200 1.393324 17 6 0 -0.737669 -1.266434 0.353372 18 1 0 -0.969879 -1.339908 1.439326 19 1 0 -0.789610 -2.307245 -0.016804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885918 0.5673346 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100437 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846410 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849140 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558790 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779661 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703598 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020730 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845418 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861600 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790842 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 O 0.000000 12 S 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 0.811360 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100437 5 C -0.125093 6 C -0.166730 7 H 0.145875 8 H 0.153590 9 H 0.148907 10 H 0.150860 11 O -0.558790 12 S 1.220339 13 O -0.703598 14 C -0.020730 15 H 0.154582 16 H 0.138400 17 C -0.611935 18 H 0.209158 19 H 0.188640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095700 4 C -0.100437 5 C 0.023814 6 C -0.015870 11 O -0.558790 12 S 1.220339 13 O -0.703598 14 C 0.272252 17 C -0.214137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030389246D+02 E-N=-6.104234885492D+02 KE=-3.436857137391D+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,3.0014107657,-1.0533731809,-0.1415181328|C,1.7101 650532,-1.5551024361,0.0277257181|C,0.6278829485,-0.6784943518,0.21578 15272|C,0.8574092066,0.711238734,0.2109845951|C,2.1560474933,1.2069130 578,0.0376603402|C,3.2274432981,0.3276758768,-0.1303348287|H,3.8359756 511,-1.7392481118,-0.2813852104|H,1.5438247331,-2.6306639203,0.0219004 679|H,2.3314071238,2.2821868549,0.0317348999|H,4.236221054,0.715979950 5,-0.2579384248|O,-1.3352468438,1.2430420887,-0.5730733585|S,-2.061594 5272,-0.2593563246,-0.3864984882|O,-3.1110454759,-0.1734632641,0.63205 49548|C,-0.31007642,1.6474493736,0.3425375936|H,-0.0821096842,2.682071 1677,0.0155331752|H,-0.7177627091,1.6763808316,1.3713451376|C,-0.73349 6706,-1.2170027624,0.4560535806|H,-0.9468257896,-1.2340455743,1.548215 2535|H,-0.8332881715,-2.2699850094,0.1331211999||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0789678|RMSD=6.803e-009|RMSF=8.813e-006|Dipole=1.5 400802,-0.4387147,-0.3393482|PG=C01 [X(C8H8O2S1)]||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:13:53 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\Exo Xyl - Complete\Products TS EXO PM6 Xyl 1-1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0014107657,-1.0533731809,-0.1415181328 C,0,1.7101650532,-1.5551024361,0.0277257181 C,0,0.6278829485,-0.6784943518,0.2157815272 C,0,0.8574092066,0.711238734,0.2109845951 C,0,2.1560474933,1.2069130578,0.0376603402 C,0,3.2274432981,0.3276758768,-0.1303348287 H,0,3.8359756511,-1.7392481118,-0.2813852104 H,0,1.5438247331,-2.6306639203,0.0219004679 H,0,2.3314071238,2.2821868549,0.0317348999 H,0,4.236221054,0.7159799505,-0.2579384248 O,0,-1.3352468438,1.2430420887,-0.5730733585 S,0,-2.0615945272,-0.2593563246,-0.3864984882 O,0,-3.1110454759,-0.1734632641,0.6320549548 C,0,-0.31007642,1.6474493736,0.3425375936 H,0,-0.0821096842,2.6820711677,0.0155331752 H,0,-0.7177627091,1.6763808316,1.3713451376 C,0,-0.733496706,-1.2170027624,0.4560535806 H,0,-0.9468257896,-1.2340455743,1.5482152535 H,0,-0.8332881715,-2.2699850094,0.1331211999 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6792 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.465 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.8414 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1088 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.107 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1129 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1059 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2149 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8736 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7382 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9621 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.1268 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 119.2046 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.7165 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9423 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.8266 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0539 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0448 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 119.409 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.5521 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 101.781 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 103.24 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 108.9169 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 113.3231 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 112.5738 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 102.8278 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 109.741 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.9913 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 113.5125 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.8999 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 112.4028 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 108.5863 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 107.2465 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 104.7547 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2461 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.7436 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.6701 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1726 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7152 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.4601 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9705 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -177.2532 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.5331 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 2.2432 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 176.9297 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 177.3821 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) -141.2276 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) 96.9588 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) -19.2849 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) 40.571 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) -81.2427 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) 162.5137 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0263 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.8481 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -177.7557 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) 2.1187 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) -48.1349 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) -161.9219 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) 73.813 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) 129.6132 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) 15.8262 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) -108.4388 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7586 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.5803 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.116 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.5451 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) 82.1142 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) -26.6906 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) 63.2524 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) -176.2656 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) -60.3971 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) -23.8283 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) 98.7142 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) -148.5963 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,3) -137.4236 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) -14.8811 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) 97.8085 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001411 -1.053373 -0.141518 2 6 0 1.710165 -1.555102 0.027726 3 6 0 0.627883 -0.678494 0.215782 4 6 0 0.857409 0.711239 0.210985 5 6 0 2.156047 1.206913 0.037660 6 6 0 3.227443 0.327676 -0.130335 7 1 0 3.835976 -1.739248 -0.281385 8 1 0 1.543825 -2.630664 0.021900 9 1 0 2.331407 2.282187 0.031735 10 1 0 4.236221 0.715980 -0.257938 11 8 0 -1.335247 1.243042 -0.573073 12 16 0 -2.061595 -0.259356 -0.386498 13 8 0 -3.111045 -0.173463 0.632055 14 6 0 -0.310076 1.647449 0.342538 15 1 0 -0.082110 2.682071 0.015533 16 1 0 -0.717763 1.676381 1.371345 17 6 0 -0.733497 -1.217003 0.456054 18 1 0 -0.946826 -1.234046 1.548215 19 1 0 -0.833288 -2.269985 0.133121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396127 7 H 1.089259 2.156045 3.415294 3.888338 3.406437 8 H 2.153859 1.088364 2.165065 3.416904 3.886137 9 H 3.406594 3.887254 3.420746 2.161638 1.089495 10 H 2.160769 3.408868 3.897316 3.411199 2.157664 11 O 4.926090 4.179127 2.858054 2.388577 3.544494 12 S 5.130741 4.009577 2.787778 3.133628 4.485350 13 O 6.223727 5.051555 3.795777 4.087619 5.477318 14 C 4.300546 3.799582 2.511145 1.502271 2.523646 15 H 4.846267 4.600656 3.440580 2.192049 2.680658 16 H 4.855158 4.259417 2.948140 2.181537 3.202796 17 C 3.785948 2.503849 1.483603 2.511803 3.794718 18 H 4.298420 3.078078 2.136288 2.971125 4.227041 19 H 4.032429 2.644110 2.162105 3.428150 4.586291 6 7 8 9 10 6 C 0.000000 7 H 2.159931 0.000000 8 H 3.407275 2.478015 0.000000 9 H 2.156214 4.305080 4.975589 0.000000 10 H 1.088437 2.487748 4.304339 2.482988 0.000000 11 O 4.674618 5.976678 4.862987 3.858752 5.605208 12 S 5.327678 6.081321 4.334621 5.092428 6.374189 13 O 6.403813 7.179635 5.298862 6.000908 7.454229 14 C 3.805188 5.389689 4.673544 2.734397 4.679426 15 H 4.064184 5.915033 5.555975 2.446474 4.752713 16 H 4.431557 5.927442 5.048407 3.385113 5.302725 17 C 4.291728 4.657965 2.715349 4.670975 5.379991 18 H 4.762460 5.145664 3.237826 5.040874 5.824840 19 H 4.827711 4.717576 2.406891 5.545074 5.896511 11 12 13 14 15 11 O 0.000000 12 S 1.679164 0.000000 13 O 2.571436 1.464983 0.000000 14 C 1.432782 2.689836 3.353352 0.000000 15 H 1.996901 3.568191 4.208162 1.108757 0.000000 16 H 2.085625 2.939894 3.113884 1.107019 1.803800 17 C 2.733684 1.841419 2.602439 2.897802 3.977580 18 H 3.284311 2.436359 2.578378 3.187808 4.293346 19 H 3.618291 2.412751 3.135684 3.957764 5.010085 16 17 18 19 16 H 0.000000 17 C 3.034745 0.000000 18 H 2.924779 1.112932 0.000000 19 H 4.137674 1.105900 1.757428 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489827 -0.040693 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223673 5 6 0 2.060203 1.284342 0.097763 6 6 0 3.168610 0.455790 -0.086912 7 1 0 3.861564 -1.577177 -0.315304 8 1 0 1.601598 -2.569751 -0.096419 9 1 0 2.192703 2.364848 0.141918 10 1 0 4.163277 0.888362 -0.177551 11 8 0 -1.418139 1.211264 -0.579902 12 16 0 -2.087369 -0.325065 -0.473042 13 8 0 -3.157665 -0.325123 0.527278 14 6 0 -0.426614 1.614561 0.372511 15 1 0 -0.234129 2.670691 0.095233 16 1 0 -0.853678 1.582200 1.393324 17 6 0 -0.737669 -1.266434 0.353372 18 1 0 -0.969879 -1.339908 1.439326 19 1 0 -0.789610 -2.307245 -0.016804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885918 0.5673346 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030389246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Exo Xyl - Complete\Products TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789677985964E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100437 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846410 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849140 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558790 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779661 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703598 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020730 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845418 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861600 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790842 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 O 0.000000 12 S 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 0.811360 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100437 5 C -0.125093 6 C -0.166730 7 H 0.145875 8 H 0.153590 9 H 0.148907 10 H 0.150860 11 O -0.558790 12 S 1.220339 13 O -0.703598 14 C -0.020730 15 H 0.154582 16 H 0.138400 17 C -0.611935 18 H 0.209158 19 H 0.188640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095700 4 C -0.100437 5 C 0.023814 6 C -0.015870 11 O -0.558790 12 S 1.220339 13 O -0.703598 14 C 0.272252 17 C -0.214137 APT charges: 1 1 C -0.104364 2 C -0.271628 3 C 0.210339 4 C -0.146029 5 C -0.105660 6 C -0.263744 7 H 0.181975 8 H 0.180918 9 H 0.173439 10 H 0.194149 11 O -0.760381 12 S 1.587655 13 O -0.817163 14 C 0.101601 15 H 0.129596 16 H 0.108385 17 C -0.820992 18 H 0.207808 19 H 0.214073 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077611 2 C -0.090710 3 C 0.210339 4 C -0.146029 5 C 0.067778 6 C -0.069595 11 O -0.760381 12 S 1.587655 13 O -0.817163 14 C 0.339582 17 C -0.399112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030389246D+02 E-N=-6.104234885687D+02 KE=-3.436857137369D+01 Exact polarizability: 142.008 3.483 102.852 -8.207 -0.303 38.575 Approx polarizability: 106.383 5.825 95.491 -10.287 -0.279 30.855 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3077 -1.2676 -0.9351 0.0700 0.3014 0.7626 Low frequencies --- 46.1230 115.6793 147.1052 Diagonal vibrational polarizability: 36.8174324 35.3994210 54.1960960 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 -- 46.1229 115.6793 147.1052 Red. masses -- 5.4260 4.9210 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3435 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 5 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 8 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 9 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 10 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 11 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 12 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 13 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 14 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 15 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 16 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 17 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 18 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 19 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 4 5 6 A A A Frequencies -- 236.6984 270.8252 296.5540 Red. masses -- 3.8987 4.8859 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4622 3.1982 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.12 -0.09 -0.06 0.08 0.01 -0.02 0.05 2 6 -0.07 0.00 0.13 -0.12 -0.03 -0.10 -0.02 0.04 -0.01 3 6 -0.04 0.05 0.15 -0.05 0.03 -0.05 0.02 0.09 -0.02 4 6 -0.02 0.04 0.14 -0.08 0.03 -0.06 0.11 0.08 0.03 5 6 0.01 -0.01 0.13 -0.08 0.00 -0.10 0.11 0.05 -0.05 6 6 -0.05 -0.04 -0.11 -0.09 -0.06 0.09 0.08 -0.02 -0.03 7 1 -0.13 -0.05 -0.31 -0.08 -0.07 0.20 -0.01 -0.07 0.13 8 1 -0.10 0.00 0.24 -0.17 -0.02 -0.20 -0.07 0.05 -0.03 9 1 0.07 -0.03 0.23 -0.05 0.00 -0.21 0.15 0.04 -0.10 10 1 -0.05 -0.06 -0.29 -0.06 -0.09 0.22 0.10 -0.07 -0.06 11 8 0.04 0.02 -0.07 -0.04 0.10 -0.04 0.21 -0.13 -0.16 12 16 0.02 0.05 -0.03 0.12 0.01 -0.08 -0.15 0.06 -0.01 13 8 0.11 -0.21 0.07 0.29 -0.10 0.12 -0.07 -0.19 0.08 14 6 0.02 0.13 -0.09 -0.09 0.00 0.07 -0.03 -0.12 0.13 15 1 0.11 0.06 -0.31 -0.12 0.06 0.29 -0.19 -0.02 0.46 16 1 -0.05 0.37 -0.12 -0.13 -0.21 0.06 -0.17 -0.49 0.05 17 6 -0.02 -0.02 -0.08 -0.01 0.06 0.10 -0.03 0.17 -0.01 18 1 -0.14 -0.24 -0.12 -0.04 0.37 0.13 -0.03 0.29 0.00 19 1 0.05 0.04 -0.27 -0.07 -0.04 0.41 -0.04 0.14 0.10 7 8 9 A A A Frequencies -- 341.1177 351.3912 431.1368 Red. masses -- 3.8774 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.07 -0.01 0.07 0.08 0.01 0.06 0.07 2 6 0.16 -0.08 0.07 0.00 -0.02 -0.15 0.00 0.03 -0.08 3 6 0.06 -0.18 -0.01 -0.04 -0.11 0.04 -0.04 -0.05 0.07 4 6 -0.03 -0.16 -0.05 -0.06 -0.11 0.06 0.05 -0.07 0.14 5 6 -0.07 -0.05 0.10 -0.14 0.00 -0.15 0.01 0.01 -0.05 6 6 0.00 0.07 -0.01 -0.07 0.07 0.07 0.04 0.07 -0.03 7 1 0.15 0.15 -0.19 0.04 0.11 0.19 0.02 0.05 0.17 8 1 0.29 -0.10 0.20 0.05 -0.01 -0.42 0.03 0.04 -0.30 9 1 -0.16 -0.05 0.26 -0.26 0.03 -0.40 -0.08 0.03 -0.21 10 1 -0.04 0.17 -0.02 -0.08 0.12 0.16 0.02 0.07 -0.12 11 8 -0.08 0.11 -0.07 0.19 0.00 -0.09 0.02 -0.10 0.15 12 16 -0.05 0.11 -0.03 0.06 0.11 0.11 -0.09 -0.03 -0.13 13 8 0.02 -0.07 0.05 -0.08 -0.11 -0.05 0.08 0.03 0.06 14 6 0.01 -0.11 -0.07 0.08 0.06 -0.02 0.13 0.03 -0.01 15 1 0.13 -0.10 0.01 0.23 0.01 -0.12 0.20 -0.08 -0.41 16 1 0.01 -0.12 -0.07 -0.01 0.23 -0.06 0.18 0.41 0.01 17 6 -0.03 0.08 0.09 -0.03 -0.12 0.05 -0.10 0.02 0.00 18 1 -0.06 0.42 0.12 -0.03 -0.30 0.03 -0.23 0.31 0.00 19 1 -0.23 0.00 0.38 -0.11 -0.05 -0.15 -0.09 -0.06 0.27 10 11 12 A A A Frequencies -- 445.6493 468.6269 558.3031 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 5 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 8 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 9 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 10 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 11 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 12 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 13 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 14 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 15 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 16 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 17 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 18 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 19 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 13 14 15 A A A Frequencies -- 578.4808 643.4440 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 -0.08 -0.05 0.03 -0.03 -0.09 0.08 -0.03 2 6 0.08 0.25 0.06 0.00 -0.06 0.05 -0.06 0.02 0.08 3 6 -0.14 0.02 -0.13 0.00 -0.02 -0.10 -0.08 -0.01 -0.21 4 6 -0.18 0.03 -0.01 0.05 -0.04 0.16 0.06 -0.06 0.28 5 6 -0.05 -0.28 -0.05 0.00 0.03 -0.05 0.05 -0.04 -0.06 6 6 0.17 -0.06 0.01 0.00 0.03 0.05 0.14 0.04 0.05 7 1 0.11 -0.15 -0.10 -0.04 0.07 -0.17 -0.16 -0.01 -0.18 8 1 0.11 0.22 0.33 0.05 -0.07 0.15 0.03 0.00 0.30 9 1 -0.01 -0.27 0.00 -0.06 0.05 -0.32 -0.07 0.00 -0.50 10 1 0.09 0.15 0.20 0.01 -0.01 0.08 0.16 -0.02 0.03 11 8 0.09 -0.02 0.01 0.13 0.44 -0.12 -0.12 -0.06 -0.03 12 16 -0.02 0.00 -0.02 -0.09 -0.25 0.01 0.10 0.03 0.07 13 8 0.01 -0.01 0.01 -0.07 -0.02 0.05 0.01 0.00 -0.03 14 6 -0.09 0.19 0.11 0.13 0.11 0.06 -0.06 -0.14 -0.04 15 1 -0.09 0.17 0.03 0.46 0.12 0.31 0.07 -0.20 -0.21 16 1 -0.15 0.26 0.07 0.00 0.09 0.00 -0.21 0.08 -0.10 17 6 -0.09 -0.11 0.04 -0.02 0.01 -0.08 -0.08 0.10 -0.11 18 1 -0.04 0.10 0.06 0.12 0.20 -0.01 0.14 0.22 -0.03 19 1 -0.11 -0.16 0.24 0.03 -0.09 0.17 -0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.8814 798.4018 831.0015 Red. masses -- 4.8007 1.2224 5.2346 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0079 8.1641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 -0.01 -0.04 0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 0.01 0.03 -0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 4 6 0.07 0.06 0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 5 6 0.08 0.12 -0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 6 6 -0.01 -0.01 0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 7 1 -0.02 -0.01 0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 8 1 0.01 -0.06 0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 9 1 0.14 0.11 -0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 10 1 0.07 -0.15 0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 11 8 -0.06 0.01 -0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 12 16 -0.09 0.10 -0.06 0.00 0.01 0.01 -0.01 0.01 0.00 13 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 14 6 -0.02 0.00 0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 15 1 -0.02 -0.02 -0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 16 1 -0.13 0.08 -0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 17 6 0.20 -0.37 0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 18 1 0.25 -0.05 0.16 0.04 0.15 0.00 0.09 0.19 -0.03 19 1 0.20 -0.39 0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 19 20 21 A A A Frequencies -- 862.7708 881.3000 902.3464 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8160 5.0137 11.7192 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.02 0.09 -0.02 -0.02 -0.03 0.02 -0.06 2 6 0.01 0.01 0.03 0.06 -0.14 -0.06 -0.03 0.01 -0.09 3 6 0.00 -0.03 0.08 -0.01 -0.10 -0.04 0.02 0.00 0.07 4 6 0.02 0.03 0.01 0.06 0.07 0.00 -0.02 0.00 -0.02 5 6 0.02 0.07 -0.03 0.08 0.16 0.04 -0.02 -0.05 0.10 6 6 -0.03 -0.02 -0.05 0.02 -0.01 0.03 0.01 0.00 0.04 7 1 0.05 -0.03 0.15 0.18 0.09 0.04 0.01 -0.03 0.41 8 1 -0.01 0.02 -0.19 0.23 -0.17 0.21 0.06 -0.03 0.54 9 1 0.11 0.04 0.25 0.18 0.15 -0.27 -0.11 -0.01 -0.53 10 1 0.03 -0.07 0.35 0.03 -0.07 -0.20 -0.04 0.05 -0.24 11 8 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.01 -0.01 0.01 12 16 0.03 0.01 0.04 0.02 -0.02 0.00 0.00 0.00 0.01 13 8 -0.04 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 14 6 -0.01 0.02 -0.02 -0.08 0.15 0.02 0.03 0.02 -0.04 15 1 -0.08 0.05 0.07 -0.30 0.19 0.10 -0.09 0.07 0.13 16 1 -0.03 -0.07 -0.03 -0.10 0.00 0.01 0.09 -0.18 0.00 17 6 -0.05 -0.09 -0.17 -0.22 -0.02 0.06 0.04 -0.01 -0.06 18 1 -0.21 0.51 -0.11 -0.24 -0.27 0.02 -0.08 0.19 -0.05 19 1 -0.07 -0.29 0.49 -0.42 0.06 -0.17 0.11 -0.07 0.13 22 23 24 A A A Frequencies -- 949.1265 971.5984 984.8529 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7463 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 8 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 9 1 0.08 0.01 0.38 -0.01 0.06 -0.40 0.04 -0.03 0.40 10 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 11 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 12 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 14 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 15 1 0.20 -0.16 -0.23 0.24 -0.21 -0.33 -0.07 0.06 0.10 16 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 17 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 18 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 19 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1966 1067.9888 1084.6593 Red. masses -- 1.8463 6.4589 2.4135 Frc consts -- 1.1952 4.3405 1.6730 IR Inten -- 79.4080 150.8148 78.6156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.01 0.03 0.11 0.01 0.02 0.03 0.00 2 6 0.08 -0.04 0.01 -0.11 0.03 0.02 -0.03 -0.05 0.01 3 6 -0.05 0.08 -0.06 0.08 -0.10 -0.02 0.02 0.00 -0.06 4 6 -0.04 -0.06 0.01 0.07 0.11 0.02 0.02 0.06 0.04 5 6 0.06 -0.02 0.00 -0.12 -0.01 0.01 -0.04 -0.01 -0.01 6 6 -0.02 0.07 0.01 0.03 -0.11 -0.01 0.03 -0.03 -0.01 7 1 0.13 0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 -0.01 8 1 -0.09 -0.02 -0.08 0.21 0.00 -0.04 0.11 -0.05 -0.07 9 1 -0.15 0.01 -0.02 0.24 -0.06 0.00 0.08 -0.03 0.01 10 1 0.03 -0.05 0.00 -0.11 0.21 0.03 -0.03 0.11 0.02 11 8 -0.04 -0.03 -0.02 0.04 0.04 0.01 0.13 0.08 0.09 12 16 0.05 0.01 -0.03 0.15 0.00 -0.15 -0.03 0.00 0.03 13 8 -0.09 0.00 0.07 -0.33 0.00 0.29 0.05 0.00 -0.05 14 6 0.06 0.04 0.02 -0.03 -0.06 -0.01 -0.16 -0.10 -0.14 15 1 0.10 0.04 0.15 -0.36 -0.05 -0.34 -0.33 -0.05 -0.23 16 1 -0.09 -0.09 -0.04 0.29 0.03 0.12 0.21 -0.01 0.04 17 6 -0.01 0.02 0.03 0.04 -0.01 0.03 -0.03 0.01 0.03 18 1 -0.65 -0.06 -0.12 0.10 -0.11 0.03 -0.59 -0.06 -0.11 19 1 0.60 -0.03 0.04 -0.21 0.03 -0.10 0.52 -0.04 0.06 28 29 30 A A A Frequencies -- 1104.0498 1131.3826 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1126 20.6051 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 2 6 -0.08 0.03 0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 3 6 0.02 -0.11 -0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 0.07 0.07 -0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 5 6 -0.09 0.00 0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 -0.02 -0.12 -0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 7 1 -0.15 -0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 8 1 0.43 -0.02 -0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 9 1 0.39 -0.06 -0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 10 1 -0.12 0.14 0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 11 8 -0.10 -0.04 -0.09 0.04 -0.01 0.09 0.01 0.01 0.00 12 16 -0.02 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 13 8 0.05 0.00 -0.05 -0.02 0.00 0.02 0.00 0.00 0.00 14 6 0.12 0.04 0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 15 1 0.21 -0.02 0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 16 1 -0.09 0.10 0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 17 6 0.04 0.03 0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 18 1 -0.50 0.01 -0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 19 1 0.33 0.01 -0.03 0.01 0.01 -0.01 -0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8453 1199.9596 1236.7807 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8609 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.01 -0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 -0.01 -0.01 -0.01 0.04 -0.01 -0.01 3 6 0.02 0.07 0.01 -0.02 0.00 0.02 -0.06 0.02 0.02 4 6 0.00 0.09 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 -0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 0.29 0.37 -0.01 -0.04 -0.08 0.00 -0.20 -0.28 0.01 8 1 -0.40 -0.04 0.05 0.20 -0.03 0.00 0.37 -0.05 -0.04 9 1 0.32 -0.10 -0.05 -0.05 0.01 0.01 0.30 -0.02 -0.04 10 1 -0.23 0.59 0.07 -0.03 0.08 0.01 -0.22 0.50 0.06 11 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 0.01 -0.01 15 1 0.15 -0.07 -0.03 0.01 -0.01 -0.03 -0.03 0.01 0.02 16 1 -0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 0.03 17 6 -0.05 -0.03 0.00 -0.06 0.06 -0.04 -0.03 -0.02 0.01 18 1 0.02 -0.08 0.01 0.37 -0.57 0.02 0.26 0.33 0.09 19 1 -0.14 -0.05 0.10 0.34 -0.19 0.56 0.26 0.07 -0.26 34 35 36 A A A Frequencies -- 1245.9274 1265.1449 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8422 18.3204 26.1503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 -0.01 0.02 0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.01 5 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 7 1 -0.34 -0.42 0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 8 1 0.07 -0.01 -0.01 0.17 0.00 -0.03 -0.01 0.02 0.00 9 1 0.29 -0.04 -0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 10 1 0.00 0.00 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 11 8 0.00 -0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 12 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.01 -0.01 -0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 15 1 0.27 -0.05 0.05 -0.40 -0.03 -0.47 -0.44 0.17 0.48 16 1 0.27 -0.11 0.10 -0.50 -0.26 -0.21 -0.05 0.67 -0.03 17 6 0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 18 1 -0.31 -0.26 -0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 19 1 -0.45 -0.04 0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.8690 1294.1250 1354.1263 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4451 39.6199 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 8 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 9 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 10 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 11 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 15 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 16 1 -0.01 0.14 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 17 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 18 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 19 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 40 41 42 A A A Frequencies -- 1490.2009 1532.3530 1638.8139 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7091 38.8998 4.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.02 -0.01 0.19 0.01 0.06 0.33 0.01 2 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 0.13 -0.19 -0.03 3 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 -0.13 0.47 0.05 4 6 0.26 0.04 -0.03 -0.16 0.23 0.03 -0.04 -0.38 -0.02 5 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 -0.15 0.21 0.03 6 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 0.16 -0.45 -0.05 7 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 8 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.03 -0.08 0.00 9 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 10 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 11 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 16 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 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 15 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 16 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 17 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 18 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 19 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 43 44 45 A A A Frequencies -- 1649.9510 2652.9850 2655.3729 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7560 87.7182 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 -0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.13 0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 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 0.03 0.00 -0.01 0.01 0.02 -0.03 -0.03 -0.04 0.06 15 1 -0.12 0.02 -0.01 -0.04 -0.22 0.04 0.09 0.52 -0.10 16 1 0.02 -0.07 0.02 -0.12 0.01 0.30 0.28 -0.01 -0.68 17 6 -0.03 -0.01 0.01 -0.01 0.04 0.07 0.00 0.02 0.03 18 1 -0.04 -0.02 -0.03 0.16 0.08 -0.72 0.07 0.03 -0.31 19 1 0.00 0.00 0.02 -0.04 -0.51 -0.15 -0.02 -0.23 -0.07 46 47 48 A A A Frequencies -- 2720.0090 2734.2795 2747.4326 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5089 89.7786 13.9356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 8 1 0.00 0.00 0.00 -0.01 -0.12 -0.01 0.04 0.34 0.02 9 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 0.02 10 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 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 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.76 -0.19 -0.01 -0.05 0.01 0.01 0.03 -0.01 16 1 -0.23 -0.03 0.54 0.02 0.00 -0.04 -0.01 0.00 0.02 17 6 0.00 0.00 0.00 -0.01 -0.06 0.02 0.00 0.00 0.00 18 1 0.01 0.00 -0.04 0.12 0.03 -0.57 0.01 0.00 -0.03 19 1 0.00 0.06 0.02 0.04 0.74 0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.1065 2757.7929 2766.7614 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7523 213.3226 135.8297 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 8 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 9 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 10 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 16 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 ------------------- - 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 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 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 -- 744.066462620.915783181.08767 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09783 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643978D-46 -46.191129 -106.359006 Total V=0 0.153439D+17 16.185937 37.269498 Vib (Bot) 0.843704D-60 -60.073810 -138.325059 Vib (Bot) 1 0.448362D+01 0.651629 1.500432 Vib (Bot) 2 0.176832D+01 0.247562 0.570032 Vib (Bot) 3 0.137954D+01 0.139733 0.321747 Vib (Bot) 4 0.829639D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642527D+00 -0.192108 -0.442346 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386159D+00 -0.413234 -0.951507 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277104 Vib (Bot) 13 0.263819D+00 -0.578695 -1.332494 Vib (V=0) 0.201028D+03 2.303256 5.303444 Vib (V=0) 1 0.501142D+01 0.699961 1.611719 Vib (V=0) 2 0.233765D+01 0.368780 0.849147 Vib (V=0) 3 0.196735D+01 0.293882 0.676688 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273191 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133376 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007413 -0.000020909 -0.000001953 2 6 0.000023382 -0.000008643 0.000000210 3 6 -0.000016835 0.000002870 0.000000401 4 6 -0.000018594 -0.000005402 0.000004765 5 6 0.000023884 0.000006417 -0.000000384 6 6 0.000003734 0.000021341 0.000001090 7 1 0.000003520 0.000000957 0.000001839 8 1 -0.000003196 -0.000002006 -0.000003348 9 1 -0.000001785 0.000003260 -0.000002045 10 1 0.000002157 -0.000002484 -0.000000697 11 8 -0.000008078 0.000002963 0.000004871 12 16 -0.000015829 0.000008266 0.000009726 13 8 0.000011624 0.000000084 -0.000012615 14 6 0.000005829 0.000000871 -0.000015024 15 1 -0.000002113 0.000001323 0.000000006 16 1 -0.000004769 0.000001426 0.000008745 17 6 0.000012747 -0.000008855 0.000002885 18 1 -0.000005430 -0.000000021 -0.000000559 19 1 -0.000002835 -0.000001457 0.000002088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023884 RMS 0.000008814 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025435 RMS 0.000005095 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010520 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R9 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R14 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R15 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 R16 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R17 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R18 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R19 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R20 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A3 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A6 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A9 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A12 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 0.00000 -0.00005 -0.00005 2.09334 A15 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09534 0.00000 0.00000 -0.00005 -0.00005 2.09528 A18 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A19 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 A20 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A21 1.77641 0.00000 0.00000 0.00005 0.00005 1.77646 A22 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A23 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A24 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A25 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A26 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A27 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A28 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A29 1.98117 0.00000 0.00000 0.00000 0.00000 1.98117 A30 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A31 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A32 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A33 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A34 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 D1 -0.00430 0.00000 0.00000 -0.00006 -0.00006 -0.00436 D2 -3.13712 0.00000 0.00000 -0.00012 -0.00012 -3.13724 D3 3.13583 0.00000 0.00000 -0.00009 -0.00009 3.13574 D4 0.00301 0.00000 0.00000 -0.00015 -0.00015 0.00286 D5 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01087 D6 3.13662 0.00000 0.00000 0.00003 0.00003 3.13665 D7 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D8 -0.00351 0.00000 0.00000 0.00006 0.00006 -0.00345 D9 0.01694 0.00000 0.00000 0.00006 0.00006 0.01700 D10 -3.09365 0.00000 0.00000 0.00009 0.00009 -3.09356 D11 -3.13344 0.00000 0.00000 0.00012 0.00012 -3.13333 D12 0.03915 0.00000 0.00000 0.00014 0.00014 0.03930 D13 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D14 3.08801 0.00000 0.00000 0.00004 0.00004 3.08805 D15 3.09590 0.00000 0.00000 -0.00003 -0.00003 3.09587 D16 -0.08472 0.00000 0.00000 0.00002 0.00002 -0.08471 D17 -2.46489 0.00000 0.00000 -0.00014 -0.00014 -2.46502 D18 1.69225 0.00000 0.00000 -0.00007 -0.00007 1.69218 D19 -0.33659 0.00000 0.00000 -0.00010 -0.00010 -0.33669 D20 0.70810 0.00000 0.00000 -0.00011 -0.00011 0.70799 D21 -1.41795 0.00000 0.00000 -0.00004 -0.00004 -1.41800 D22 2.83640 0.00000 0.00000 -0.00008 -0.00008 2.83632 D23 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D24 3.13894 0.00000 0.00000 -0.00008 -0.00008 3.13886 D25 -3.10242 0.00000 0.00000 -0.00010 -0.00010 -3.10252 D26 0.03698 0.00000 0.00000 -0.00013 -0.00013 0.03685 D27 -0.84011 0.00000 0.00000 0.00014 0.00014 -0.83997 D28 -2.82607 0.00000 0.00000 0.00010 0.00010 -2.82597 D29 1.28828 0.00000 0.00000 0.00014 0.00014 1.28842 D30 2.26218 0.00000 0.00000 0.00019 0.00019 2.26237 D31 0.27622 0.00000 0.00000 0.00015 0.00015 0.27637 D32 -1.89261 0.00000 0.00000 0.00019 0.00019 -1.89243 D33 0.01324 0.00000 0.00000 0.00005 0.00005 0.01328 D34 -3.13427 0.00000 0.00000 0.00003 0.00003 -3.13424 D35 -3.12616 0.00000 0.00000 0.00007 0.00007 -3.12609 D36 0.00951 0.00000 0.00000 0.00006 0.00006 0.00957 D37 1.43316 0.00000 0.00000 0.00019 0.00019 1.43336 D38 -0.46584 0.00000 0.00000 0.00017 0.00017 -0.46567 D39 1.10396 0.00000 0.00000 -0.00027 -0.00027 1.10369 D40 -3.07642 0.00000 0.00000 -0.00022 -0.00022 -3.07664 D41 -1.05413 0.00000 0.00000 -0.00028 -0.00028 -1.05441 D42 -0.41588 0.00000 0.00000 0.00001 0.00001 -0.41588 D43 1.72289 0.00000 0.00000 0.00001 0.00001 1.72290 D44 -2.59349 0.00000 0.00000 -0.00005 -0.00005 -2.59355 D45 -2.39849 0.00000 0.00000 -0.00001 -0.00001 -2.39850 D46 -0.25972 0.00000 0.00000 -0.00001 -0.00001 -0.25973 D47 1.70708 0.00000 0.00000 -0.00007 -0.00007 1.70701 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.725017D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6792 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4328 -DE/DX = 0.0 ! ! R15 R(12,13) 1.465 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8414 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.107 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.1268 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9423 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0539 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0448 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.409 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.5521 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.781 -DE/DX = 0.0 ! ! A22 A(13,12,17) 103.24 -DE/DX = 0.0 ! ! A23 A(4,14,11) 108.9169 -DE/DX = 0.0 ! ! A24 A(4,14,15) 113.3231 -DE/DX = 0.0 ! ! A25 A(4,14,16) 112.5738 -DE/DX = 0.0 ! ! A26 A(11,14,15) 102.8278 -DE/DX = 0.0 ! ! A27 A(11,14,16) 109.741 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9913 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.5125 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.8999 -DE/DX = 0.0 ! ! A31 A(3,17,19) 112.4028 -DE/DX = 0.0 ! ! A32 A(12,17,18) 108.5863 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.2465 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7547 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.7436 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1726 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7152 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4601 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -177.2532 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.5331 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 2.2432 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 176.9297 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 177.3821 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) -141.2276 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) 96.9588 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -19.2849 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) 40.571 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) -81.2427 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) 162.5137 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.8481 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -177.7557 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 2.1187 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) -48.1349 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) -161.9219 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) 73.813 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) 129.6132 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) 15.8262 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) -108.4388 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5803 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.116 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.5451 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 82.1142 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -26.6906 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) 63.2524 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -176.2656 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) -60.3971 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) -23.8283 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) 98.7142 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) -148.5963 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) -137.4236 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) -14.8811 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:13:59 2017.