Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2120. 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 27-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\Xylylene SO2 Optimisation.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 -1.34797 -4.11651 -0.23774 C 0.02483 -4.11651 -0.23774 C 0.74677 -2.89139 -0.23774 C 0.0289 -1.66753 -0.23737 C -1.39252 -1.6969 -0.23721 C -2.06403 -2.89487 -0.2375 H -1.9087 -5.06286 -0.23782 H 0.58962 -5.06084 -0.23797 H -1.93976 -0.74244 -0.23713 H -3.16366 -2.92124 -0.2374 O 2.12451 -0.44273 -0.23753 S 2.84052 -1.66462 -0.23799 O 4.47326 -1.31384 -0.23312 C 0.75165 -0.4428 -0.23725 H 1.11816 0.45132 -0.69672 H -0.19418 -0.24563 0.22256 C 2.16849 -2.86185 -0.238 H 2.50106 -3.38267 0.63552 H 2.50345 -3.38072 -1.11178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,8) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,17) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,14) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,9) 1.1002 estimate D2E/DX2 ! ! R12 R(6,10) 1.1 estimate D2E/DX2 ! ! R13 R(11,12) 1.4162 estimate D2E/DX2 ! ! R14 R(11,14) 1.3729 estimate D2E/DX2 ! ! R15 R(12,13) 1.67 estimate D2E/DX2 ! ! R16 R(12,17) 1.3729 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,17) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,14) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,9) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.6457 estimate D2E/DX2 ! ! A19 A(12,11,14) 120.3669 estimate D2E/DX2 ! ! A20 A(11,12,13) 108.2443 estimate D2E/DX2 ! ! A21 A(11,12,17) 120.3239 estimate D2E/DX2 ! ! A22 A(13,12,17) 131.4314 estimate D2E/DX2 ! ! A23 A(4,14,11) 120.5491 estimate D2E/DX2 ! ! A24 A(4,14,15) 153.3437 estimate D2E/DX2 ! ! A25 A(4,14,16) 73.1109 estimate D2E/DX2 ! ! A26 A(11,14,15) 69.9608 estimate D2E/DX2 ! ! A27 A(11,14,16) 152.1323 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(3,17,12) 120.4968 estimate D2E/DX2 ! ! A30 A(3,17,18) 107.4864 estimate D2E/DX2 ! ! A31 A(3,17,19) 107.641 estimate D2E/DX2 ! ! A32 A(12,17,18) 105.8016 estimate D2E/DX2 ! ! A33 A(12,17,19) 105.6429 estimate D2E/DX2 ! ! A34 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9971 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9936 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -179.9875 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,17) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 179.9947 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(17,3,4,14) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,17,12) -179.9995 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -58.876 estimate D2E/DX2 ! ! D19 D(2,3,17,19) 58.9581 estimate D2E/DX2 ! ! D20 D(4,3,17,12) -0.0042 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 121.1194 estimate D2E/DX2 ! ! D22 D(4,3,17,19) -121.0465 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.9878 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(14,4,5,9) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,14,11) 0.0014 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 106.7888 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -153.3268 estimate D2E/DX2 ! ! D30 D(5,4,14,11) -179.9942 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -73.2069 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 26.6776 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.999 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.0156 estimate D2E/DX2 ! ! D37 D(14,11,12,13) -179.8157 estimate D2E/DX2 ! ! D38 D(14,11,12,17) -0.0078 estimate D2E/DX2 ! ! D39 D(12,11,14,4) 0.0027 estimate D2E/DX2 ! ! D40 D(12,11,14,15) -152.7908 estimate D2E/DX2 ! ! D41 D(12,11,14,16) 113.2384 estimate D2E/DX2 ! ! D42 D(11,12,17,3) 0.0084 estimate D2E/DX2 ! ! D43 D(11,12,17,18) -121.936 estimate D2E/DX2 ! ! D44 D(11,12,17,19) 122.0244 estimate D2E/DX2 ! ! D45 D(13,12,17,3) 179.7651 estimate D2E/DX2 ! ! D46 D(13,12,17,18) 57.8207 estimate D2E/DX2 ! ! D47 D(13,12,17,19) -58.2189 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 -1.347974 -4.116513 -0.237739 2 6 0 0.024827 -4.116513 -0.237739 3 6 0 0.746765 -2.891392 -0.237739 4 6 0 0.028895 -1.667526 -0.237369 5 6 0 -1.392521 -1.696899 -0.237215 6 6 0 -2.064026 -2.894874 -0.237505 7 1 0 -1.908705 -5.062859 -0.237819 8 1 0 0.589616 -5.060835 -0.237967 9 1 0 -1.939762 -0.742443 -0.237133 10 1 0 -3.163663 -2.921241 -0.237403 11 8 0 2.124506 -0.442732 -0.237527 12 16 0 2.840518 -1.664624 -0.237986 13 8 0 4.473258 -1.313843 -0.233118 14 6 0 0.751645 -0.442800 -0.237254 15 1 0 1.118159 0.451323 -0.696723 16 1 0 -0.194184 -0.245628 0.222560 17 6 0 2.168492 -2.861849 -0.238002 18 1 0 2.501058 -3.382669 0.635524 19 1 0 2.503449 -3.380716 -1.111776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 1.099995 2.152700 3.430275 3.909294 3.405310 8 H 2.155458 1.100332 2.175127 3.439325 3.904476 9 H 3.425575 3.904351 3.440263 2.175176 1.100209 10 H 2.173799 3.405164 3.910542 3.429902 2.153127 11 O 5.055174 4.231468 2.809645 2.427284 3.733954 12 S 4.853373 3.733614 2.426677 2.811625 4.233162 13 O 6.460784 5.257711 4.046657 4.458416 5.878275 14 C 4.231379 3.744921 2.448597 1.422083 2.483991 15 H 5.211296 4.719234 3.394458 2.426319 3.336093 16 H 4.065324 3.904305 2.845581 1.510992 1.937419 17 C 3.733593 2.483844 1.422034 2.450364 3.746722 18 H 4.014494 2.726323 2.020268 3.132929 4.331679 19 H 4.017311 2.729268 2.022205 3.134170 4.333437 6 7 8 9 10 6 C 0.000000 7 H 2.173542 0.000000 8 H 3.425376 2.498322 0.000000 9 H 2.156015 4.320528 5.004624 0.000000 10 H 1.099953 2.482226 4.320297 2.499019 0.000000 11 O 4.853535 6.132892 4.866494 4.075304 5.840183 12 S 5.056488 5.839788 4.074409 4.868418 6.134271 13 O 6.725754 7.401662 5.396541 6.438427 7.804250 14 C 3.733721 5.331267 4.620877 2.708036 4.633822 15 H 4.640497 6.307036 5.556411 3.314692 5.469841 16 H 3.275130 5.133931 4.900271 1.872214 4.023466 17 C 4.232647 4.633355 2.707100 4.622730 5.332486 18 H 4.673341 4.799143 2.689394 5.239580 5.750128 19 H 4.675705 4.802135 2.692415 5.240954 5.752547 11 12 13 14 15 11 O 0.000000 12 S 1.416225 0.000000 13 O 2.505093 1.670003 0.000000 14 C 1.372861 2.419968 3.822190 0.000000 15 H 1.422297 2.766621 3.819349 1.070000 0.000000 16 H 2.372100 3.381579 4.809755 1.070000 1.747303 17 C 2.419517 1.372941 2.776382 2.803436 3.505814 18 H 3.089860 1.957020 2.987332 3.530582 4.287981 19 H 3.088634 1.955018 2.987333 3.530574 4.095829 16 17 18 19 16 H 0.000000 17 C 3.555134 0.000000 18 H 4.156428 1.070000 0.000000 19 H 4.345855 1.070000 1.747303 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 2.951044 -1.013864 0.005708 2 6 0 1.671145 -1.510291 0.004151 3 6 0 0.555041 -0.629143 0.001808 4 6 0 0.781763 0.771493 0.000730 5 6 0 2.117608 1.258115 0.002225 6 6 0 3.176875 0.384039 0.004767 7 1 0 3.816041 -1.693398 0.007601 8 1 0 1.486058 -2.594945 0.004913 9 1 0 2.282670 2.345871 0.001576 10 1 0 4.211631 0.757102 0.005945 11 8 0 -1.614935 1.155595 -0.003012 12 16 0 -1.840638 -0.242529 -0.001846 13 8 0 -3.489725 -0.505915 -0.009002 14 6 0 -0.334955 1.651980 -0.001728 15 1 0 -1.000686 2.353402 0.456212 16 1 0 0.476259 2.177492 -0.460714 17 6 0 -0.781156 -1.115719 0.000422 18 1 0 -0.901563 -1.722208 -0.872832 19 1 0 -0.907131 -1.719943 0.874460 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7847768 0.7001396 0.5619214 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 346.0041764004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.381903114286 A.U. after 27 cycles NFock= 26 Conv=0.68D-08 -V/T= 1.0110 ********************************************************************** 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 -- -1.26769 -1.15711 -1.12342 -1.04185 -0.98560 Alpha occ. eigenvalues -- -0.91354 -0.89544 -0.83805 -0.80196 -0.70833 Alpha occ. eigenvalues -- -0.68116 -0.66661 -0.64288 -0.59504 -0.57982 Alpha occ. eigenvalues -- -0.55720 -0.54259 -0.54059 -0.50868 -0.50034 Alpha occ. eigenvalues -- -0.47895 -0.46065 -0.43678 -0.41292 -0.37586 Alpha occ. eigenvalues -- -0.35747 -0.35146 -0.32024 -0.23771 Alpha virt. eigenvalues -- -0.01896 -0.00633 -0.00279 0.02834 0.07364 Alpha virt. eigenvalues -- 0.07963 0.12019 0.12607 0.13249 0.14382 Alpha virt. eigenvalues -- 0.15274 0.15684 0.16247 0.16658 0.17810 Alpha virt. eigenvalues -- 0.18292 0.19088 0.19607 0.19864 0.20763 Alpha virt. eigenvalues -- 0.21228 0.21332 0.22029 0.28574 0.30662 Alpha virt. eigenvalues -- 0.32441 0.33680 0.35144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.204590 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.124364 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.007198 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.893067 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.269107 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.065408 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 0.844519 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853588 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838624 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854670 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.374940 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.580659 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 6.813979 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.497448 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.711338 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.760314 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.838618 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.737117 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 0.730452 Mulliken charges: 1 1 C -0.204590 2 C -0.124364 3 C -0.007198 4 C 0.106933 5 C -0.269107 6 C -0.065408 7 H 0.155481 8 H 0.146412 9 H 0.161376 10 H 0.145330 11 O -0.374940 12 S 1.419341 13 O -0.813979 14 C -0.497448 15 H 0.288662 16 H 0.239686 17 C -0.838618 18 H 0.262883 19 H 0.269548 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049110 2 C 0.022048 3 C -0.007198 4 C 0.106933 5 C -0.107730 6 C 0.079921 11 O -0.374940 12 S 1.419341 13 O -0.813979 14 C 0.030900 17 C -0.306187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3006 Y= -0.6522 Z= -0.2888 Tot= 6.3408 N-N= 3.460041764004D+02 E-N=-6.185762441203D+02 KE=-3.470844497437D+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 -0.017885761 -0.001846499 0.000100495 2 6 0.019350860 0.002926642 0.002950854 3 6 -0.095796832 -0.008585143 -0.000407306 4 6 0.000825331 -0.098893503 -0.046276247 5 6 -0.008382155 -0.001363583 -0.003204071 6 6 -0.007007920 -0.012451147 0.000288166 7 1 0.002878673 0.004744421 -0.000320514 8 1 -0.003490238 0.004145190 -0.000188621 9 1 0.000593978 -0.004544777 -0.000666707 10 1 0.004844733 0.000200824 -0.000170615 11 8 0.026900967 0.061919483 0.055902204 12 16 0.408930637 0.304040072 -0.015150408 13 8 -0.106522284 -0.046131763 0.003979311 14 6 -0.078235958 0.027910468 -0.013651199 15 1 -0.052870866 0.065345755 -0.060165712 16 1 -0.002432826 0.097542099 0.070109598 17 6 -0.118437895 -0.304776091 0.007278371 18 1 0.012802486 -0.047020891 0.037705769 19 1 0.013935072 -0.043161557 -0.038113370 ------------------------------------------------------------------- Cartesian Forces: Max 0.408930637 RMS 0.088835586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.395818405 RMS 0.055157816 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01804 0.01815 0.01829 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02194 0.02286 0.02356 Eigenvalues --- 0.03550 0.04392 0.05030 0.05852 0.06209 Eigenvalues --- 0.08265 0.10123 0.11033 0.12382 0.13043 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20444 Eigenvalues --- 0.22000 0.22589 0.23817 0.24545 0.25000 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38101 Eigenvalues --- 0.39675 0.39757 0.40126 0.41523 0.42256 Eigenvalues --- 0.42748 0.48480 0.49140 0.49799 1.07432 Eigenvalues --- 1.33549 RFO step: Lambda=-3.08789333D-01 EMin= 1.80443154D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.04779425 RMS(Int)= 0.00121329 Iteration 2 RMS(Cart)= 0.00127293 RMS(Int)= 0.00036333 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00036332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00568 0.00000 0.00437 0.00433 2.59855 R2 2.67590 -0.01425 0.00000 -0.00815 -0.00818 2.66772 R3 2.07869 -0.00555 0.00000 -0.00421 -0.00421 2.07448 R4 2.68721 -0.00423 0.00000 -0.00309 -0.00310 2.68411 R5 2.07933 -0.00535 0.00000 -0.00406 -0.00406 2.07526 R6 2.68127 0.04717 0.00000 0.02100 0.02097 2.70224 R7 2.68725 0.08858 0.00000 0.06238 0.06213 2.74939 R8 2.68666 0.01942 0.00000 0.01200 0.01203 2.69870 R9 2.68735 0.14385 0.00000 0.08466 0.08485 2.77220 R10 2.59524 0.00666 0.00000 0.00427 0.00428 2.59952 R11 2.07909 -0.00424 0.00000 -0.00322 -0.00322 2.07587 R12 2.07861 -0.00485 0.00000 -0.00368 -0.00368 2.07493 R13 2.67628 0.14265 0.00000 0.05338 0.05343 2.72971 R14 2.59433 0.14811 0.00000 0.08691 0.08715 2.68148 R15 3.15585 -0.11382 0.00000 -0.07900 -0.07900 3.07685 R16 2.59448 0.39582 0.00000 0.11829 0.11809 2.71258 R17 2.02201 0.06233 0.00000 0.04486 0.04486 2.06687 R18 2.02201 0.05025 0.00000 0.03617 0.03617 2.05818 R19 2.02201 0.05765 0.00000 0.04149 0.04149 2.06350 R20 2.02201 0.05642 0.00000 0.04061 0.04061 2.06261 A1 2.10096 -0.00254 0.00000 -0.00298 -0.00303 2.09793 A2 2.10570 0.00121 0.00000 0.00143 0.00145 2.10715 A3 2.07652 0.00133 0.00000 0.00155 0.00158 2.07810 A4 2.10330 0.01100 0.00000 0.00742 0.00737 2.11067 A5 2.10981 -0.00640 0.00000 -0.00465 -0.00463 2.10518 A6 2.07008 -0.00460 0.00000 -0.00276 -0.00274 2.06734 A7 2.07862 0.00251 0.00000 0.00212 0.00223 2.08084 A8 2.12407 -0.03812 0.00000 -0.02480 -0.02473 2.09934 A9 2.08050 0.03560 0.00000 0.02268 0.02248 2.10298 A10 2.08061 -0.02985 0.00000 -0.01739 -0.01746 2.06316 A11 2.07798 0.06541 0.00000 0.02949 0.02973 2.10772 A12 2.12459 -0.03556 0.00000 -0.01211 -0.01228 2.11231 A13 2.10235 0.01702 0.00000 0.01083 0.01089 2.11324 A14 2.07073 -0.00670 0.00000 -0.00352 -0.00355 2.06718 A15 2.11010 -0.01033 0.00000 -0.00731 -0.00734 2.10276 A16 2.10053 0.00185 0.00000 0.00000 0.00000 2.10053 A17 2.07699 -0.00084 0.00000 0.00009 0.00009 2.07708 A18 2.10566 -0.00101 0.00000 -0.00009 -0.00009 2.10557 A19 2.10080 0.04122 0.00000 0.04452 0.04518 2.14598 A20 1.88922 0.06094 0.00000 0.04077 0.04079 1.93001 A21 2.10005 -0.05014 0.00000 -0.01861 -0.01864 2.08141 A22 2.29391 -0.01079 0.00000 -0.02216 -0.02215 2.27176 A23 2.10398 -0.04546 0.00000 -0.05529 -0.05572 2.04826 A24 2.67635 -0.05294 0.00000 -0.05947 -0.05946 2.61689 A25 1.27603 0.08481 0.00000 0.09760 0.09857 1.37460 A26 1.22105 0.06885 0.00000 0.07972 0.07979 1.30084 A27 2.65521 -0.06265 0.00000 -0.07275 -0.07303 2.58218 A28 1.91063 -0.05880 0.00000 -0.06499 -0.06204 1.84859 A29 2.10307 -0.04663 0.00000 -0.02279 -0.02307 2.08000 A30 1.87599 0.00264 0.00000 -0.00470 -0.00446 1.87153 A31 1.87869 0.00792 0.00000 0.00019 0.00037 1.87906 A32 1.84659 0.02705 0.00000 0.02235 0.02234 1.86892 A33 1.84382 0.02360 0.00000 0.01849 0.01856 1.86238 A34 1.91063 -0.01410 0.00000 -0.01408 -0.01432 1.89631 D1 -0.00019 -0.00148 0.00000 -0.00166 -0.00166 -0.00185 D2 -3.14154 -0.00283 0.00000 -0.00282 -0.00283 3.13882 D3 3.14151 0.00004 0.00000 -0.00020 -0.00018 3.14133 D4 0.00016 -0.00132 0.00000 -0.00135 -0.00135 -0.00119 D5 -0.00005 0.00124 0.00000 0.00117 0.00119 0.00114 D6 -3.14148 0.00104 0.00000 0.00099 0.00100 -3.14048 D7 3.14144 -0.00026 0.00000 -0.00027 -0.00026 3.14118 D8 0.00001 -0.00045 0.00000 -0.00045 -0.00045 -0.00044 D9 0.00030 -0.00075 0.00000 -0.00038 -0.00043 -0.00013 D10 -3.14138 -0.00649 0.00000 -0.00674 -0.00674 3.13507 D11 -3.14153 0.00057 0.00000 0.00075 0.00072 -3.14081 D12 -0.00002 -0.00516 0.00000 -0.00561 -0.00559 -0.00561 D13 -0.00017 0.00319 0.00000 0.00287 0.00289 0.00273 D14 3.14150 0.00052 0.00000 0.00002 0.00002 3.14152 D15 3.14150 0.00878 0.00000 0.00907 0.00922 -3.13246 D16 -0.00001 0.00611 0.00000 0.00622 0.00634 0.00633 D17 -3.14158 0.00293 0.00000 0.00295 0.00299 -3.13859 D18 -1.02758 0.00850 0.00000 0.01290 0.01294 -1.01464 D19 1.02901 -0.00249 0.00000 -0.00599 -0.00593 1.02308 D20 -0.00007 -0.00281 0.00000 -0.00342 -0.00340 -0.00347 D21 2.11393 0.00276 0.00000 0.00653 0.00655 2.12048 D22 -2.11266 -0.00823 0.00000 -0.01235 -0.01233 -2.12499 D23 -0.00007 -0.00347 0.00000 -0.00339 -0.00340 -0.00347 D24 -3.14138 -0.00146 0.00000 -0.00127 -0.00126 3.14054 D25 3.14145 -0.00072 0.00000 -0.00046 -0.00051 3.14093 D26 0.00014 0.00128 0.00000 0.00166 0.00163 0.00176 D27 0.00003 -0.00268 0.00000 -0.00287 -0.00290 -0.00288 D28 1.86382 0.00505 0.00000 0.00231 0.00301 1.86683 D29 -2.67606 0.03890 0.00000 0.04729 0.04694 -2.62912 D30 -3.14149 -0.00542 0.00000 -0.00579 -0.00586 3.13583 D31 -1.27770 0.00231 0.00000 -0.00061 0.00005 -1.27765 D32 0.46561 0.03616 0.00000 0.04437 0.04398 0.50959 D33 0.00018 0.00127 0.00000 0.00139 0.00139 0.00157 D34 -3.14158 0.00146 0.00000 0.00157 0.00158 -3.13999 D35 3.14149 -0.00078 0.00000 -0.00078 -0.00079 3.14069 D36 -0.00027 -0.00058 0.00000 -0.00060 -0.00060 -0.00087 D37 -3.13838 0.00685 0.00000 0.00715 0.00729 -3.13108 D38 -0.00014 0.00751 0.00000 0.00628 0.00641 0.00627 D39 0.00005 -0.00409 0.00000 -0.00336 -0.00351 -0.00346 D40 -2.66670 0.03601 0.00000 0.04179 0.04148 -2.62522 D41 1.97638 0.01910 0.00000 0.01550 0.01641 1.99279 D42 0.00015 -0.00398 0.00000 -0.00281 -0.00281 -0.00267 D43 -2.12818 0.00157 0.00000 0.00007 0.00027 -2.12792 D44 2.12973 -0.00530 0.00000 -0.00240 -0.00255 2.12717 D45 3.13749 -0.00302 0.00000 -0.00378 -0.00376 3.13373 D46 1.00916 0.00253 0.00000 -0.00090 -0.00068 1.00848 D47 -1.01611 -0.00434 0.00000 -0.00336 -0.00350 -1.01961 Item Value Threshold Converged? Maximum Force 0.395818 0.000450 NO RMS Force 0.055158 0.000300 NO Maximum Displacement 0.251347 0.001800 NO RMS Displacement 0.047911 0.001200 NO Predicted change in Energy=-1.292363D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.355845 -4.129162 -0.242631 2 6 0 0.019210 -4.119277 -0.244149 3 6 0 0.740543 -2.895706 -0.243180 4 6 0 0.020038 -1.660527 -0.240749 5 6 0 -1.407131 -1.711508 -0.235956 6 6 0 -2.074758 -2.914239 -0.237815 7 1 0 -1.910016 -5.076782 -0.243637 8 1 0 0.585304 -5.060308 -0.245266 9 1 0 -1.964439 -0.764875 -0.233064 10 1 0 -3.172329 -2.945021 -0.235610 11 8 0 2.149225 -0.417453 -0.237353 12 16 0 2.900338 -1.651302 -0.232008 13 8 0 4.499867 -1.347591 -0.214662 14 6 0 0.730819 -0.377236 -0.239591 15 1 0 1.049147 0.529026 -0.762685 16 1 0 -0.185996 -0.112621 0.285440 17 6 0 2.195429 -2.901722 -0.236617 18 1 0 2.512614 -3.452005 0.651614 19 1 0 2.528341 -3.446328 -1.122010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375092 0.000000 3 C 2.432336 1.420369 0.000000 4 C 2.826166 2.458753 1.429965 0.000000 5 C 2.418207 2.798548 2.452526 1.428088 0.000000 6 C 1.411699 2.415959 2.815367 2.441306 1.375606 7 H 1.097766 2.153770 3.432572 3.923763 3.402649 8 H 2.152928 1.098182 2.170163 3.446456 3.896710 9 H 3.418903 3.897050 3.443468 2.177247 1.098505 10 H 2.168375 3.400717 3.913191 3.441099 2.153481 11 O 5.105127 4.270891 2.850641 2.465498 3.784474 12 S 4.924937 3.793672 2.492666 2.880328 4.307892 13 O 6.482846 5.268720 4.065709 4.490821 5.918236 14 C 4.293149 3.809105 2.518492 1.466986 2.520144 15 H 5.268126 4.789193 3.477630 2.475000 3.366116 16 H 4.216635 4.046711 2.980516 1.647829 2.078332 17 C 3.757418 2.493677 1.454913 2.504577 3.794081 18 H 4.027802 2.732161 2.061639 3.196660 4.379670 19 H 4.040603 2.742123 2.066821 3.202700 4.391200 6 7 8 9 10 6 C 0.000000 7 H 2.168816 0.000000 8 H 3.417835 2.495374 0.000000 9 H 2.152199 4.312263 4.995206 0.000000 10 H 1.098005 2.477479 4.312115 2.492396 0.000000 11 O 4.906727 6.179548 4.899185 4.128311 5.891311 12 S 5.132897 5.905383 4.120787 4.944877 6.208946 13 O 6.758744 7.415815 5.395278 6.490543 7.836761 14 C 3.782546 5.390710 4.685337 2.722999 4.672056 15 H 4.678712 6.360120 5.632365 3.322105 5.492510 16 H 3.419106 5.281577 5.035491 1.963961 4.148755 17 C 4.270206 4.646031 2.692967 4.676605 5.367933 18 H 4.703643 4.795938 2.665625 5.295972 5.776052 19 H 4.717355 4.809254 2.673763 5.307117 5.790911 11 12 13 14 15 11 O 0.000000 12 S 1.444501 0.000000 13 O 2.528080 1.628200 0.000000 14 C 1.418978 2.515972 3.892035 0.000000 15 H 1.543363 2.909013 3.966042 1.093741 0.000000 16 H 2.412362 3.487227 4.871608 1.089141 1.742370 17 C 2.484699 1.435434 2.779612 2.918583 3.655235 18 H 3.182895 2.042951 3.021286 3.663775 4.471083 19 H 3.178118 2.037795 3.019089 3.664571 4.256827 16 17 18 19 16 H 0.000000 17 C 3.704432 0.000000 18 H 4.309068 1.091958 0.000000 19 H 4.523511 1.091488 1.773703 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 2.970895 -1.027708 0.005543 2 6 0 1.683897 -1.511965 0.008348 3 6 0 0.571497 -0.628781 0.007420 4 6 0 0.800716 0.782688 0.003671 5 6 0 2.151103 1.247287 -0.002436 6 6 0 3.205896 0.364280 -0.000579 7 1 0 3.828234 -1.713317 0.006521 8 1 0 1.493237 -2.593467 0.010486 9 1 0 2.331552 2.330863 -0.006344 10 1 0 4.241395 0.729447 -0.003799 11 8 0 -1.632750 1.178819 0.001629 12 16 0 -1.891021 -0.242399 -0.002369 13 8 0 -3.493002 -0.532979 -0.018371 14 6 0 -0.323267 1.725402 0.002514 15 1 0 -0.945270 2.457478 0.525436 16 1 0 0.437143 2.300986 -0.523516 17 6 0 -0.784313 -1.156536 0.002228 18 1 0 -0.883493 -1.784722 -0.885419 19 1 0 -0.898985 -1.783610 0.888216 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6793229 0.6865512 0.5490621 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9005689607 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 -0.000109 0.000782 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.253167649855 A.U. after 20 cycles NFock= 19 Conv=0.50D-08 -V/T= 1.0073 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 -0.014908027 -0.001382434 0.000154191 2 6 0.018924241 0.004142400 0.002840087 3 6 -0.062886010 0.009229424 -0.000699975 4 6 0.010243602 -0.063786036 -0.041017731 5 6 0.007609527 0.005770451 -0.002154062 6 6 -0.005880286 -0.010337229 0.000438405 7 1 0.002486685 0.003520794 -0.000347414 8 1 -0.002892800 0.003075006 -0.000218114 9 1 0.001099173 -0.003747618 -0.000544191 10 1 0.003906082 0.000534160 -0.000141778 11 8 -0.022380860 0.047652445 0.050232859 12 16 0.332746241 0.237607311 -0.016136525 13 8 -0.098147338 -0.041749429 0.004343354 14 6 -0.050648885 0.010830593 -0.012647935 15 1 -0.045282924 0.027326378 -0.046101499 16 1 0.015598185 0.067021106 0.054854050 17 6 -0.104278089 -0.233293498 0.007857299 18 1 0.006675937 -0.033066704 0.021402698 19 1 0.008015546 -0.029347119 -0.022113719 ------------------------------------------------------------------- Cartesian Forces: Max 0.332746241 RMS 0.069939561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.295652052 RMS 0.039936485 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.29D-01 DEPred=-1.29D-01 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3402D-01 Trust test= 9.96D-01 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09522884 RMS(Int)= 0.00623377 Iteration 2 RMS(Cart)= 0.00708304 RMS(Int)= 0.00231050 Iteration 3 RMS(Cart)= 0.00004633 RMS(Int)= 0.00231025 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00231025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59855 0.00524 0.00866 0.00000 0.00843 2.60697 R2 2.66772 -0.01085 -0.01636 0.00000 -0.01651 2.65121 R3 2.07448 -0.00429 -0.00843 0.00000 -0.00843 2.06605 R4 2.68411 -0.00638 -0.00621 0.00000 -0.00629 2.67782 R5 2.07526 -0.00413 -0.00813 0.00000 -0.00813 2.06713 R6 2.70224 0.01762 0.04194 0.00000 0.04184 2.74408 R7 2.74939 0.04744 0.12426 0.00000 0.12283 2.87221 R8 2.69870 0.00045 0.02407 0.00000 0.02430 2.72299 R9 2.77220 0.07324 0.16971 0.00000 0.17086 2.94306 R10 2.59952 0.00574 0.00856 0.00000 0.00864 2.60816 R11 2.07587 -0.00379 -0.00644 0.00000 -0.00644 2.06943 R12 2.07493 -0.00392 -0.00736 0.00000 -0.00736 2.06757 R13 2.72971 0.10748 0.10687 0.00000 0.10719 2.83691 R14 2.68148 0.07593 0.17430 0.00000 0.17572 2.85720 R15 3.07685 -0.10416 -0.15799 0.00000 -0.15799 2.91886 R16 2.71258 0.29565 0.23619 0.00000 0.23498 2.94755 R17 2.06687 0.03151 0.08973 0.00000 0.08973 2.15660 R18 2.05818 0.02960 0.07234 0.00000 0.07234 2.13052 R19 2.06350 0.03601 0.08299 0.00000 0.08299 2.14649 R20 2.06261 0.03503 0.08121 0.00000 0.08121 2.14383 A1 2.09793 -0.00418 -0.00607 0.00000 -0.00640 2.09153 A2 2.10715 0.00171 0.00291 0.00000 0.00307 2.11022 A3 2.07810 0.00247 0.00316 0.00000 0.00332 2.08142 A4 2.11067 0.00615 0.01475 0.00000 0.01450 2.12517 A5 2.10518 -0.00400 -0.00926 0.00000 -0.00914 2.09604 A6 2.06734 -0.00214 -0.00549 0.00000 -0.00537 2.06197 A7 2.08084 0.00298 0.00445 0.00000 0.00510 2.08594 A8 2.09934 -0.02907 -0.04945 0.00000 -0.04907 2.05028 A9 2.10298 0.02606 0.04497 0.00000 0.04382 2.14680 A10 2.06316 -0.01600 -0.03491 0.00000 -0.03537 2.02778 A11 2.10772 0.05004 0.05947 0.00000 0.06107 2.16878 A12 2.11231 -0.03404 -0.02456 0.00000 -0.02572 2.08658 A13 2.11324 0.01169 0.02177 0.00000 0.02214 2.13538 A14 2.06718 -0.00485 -0.00709 0.00000 -0.00728 2.05990 A15 2.10276 -0.00684 -0.01468 0.00000 -0.01487 2.08789 A16 2.10053 -0.00064 -0.00001 0.00000 -0.00002 2.10051 A17 2.07708 0.00076 0.00019 0.00000 0.00019 2.07728 A18 2.10557 -0.00012 -0.00018 0.00000 -0.00018 2.10540 A19 2.14598 0.03041 0.09036 0.00000 0.09437 2.24034 A20 1.93001 0.05775 0.08157 0.00000 0.08171 2.01172 A21 2.08141 -0.04560 -0.03728 0.00000 -0.03756 2.04385 A22 2.27176 -0.01216 -0.04430 0.00000 -0.04416 2.22760 A23 2.04826 -0.02486 -0.11143 0.00000 -0.11395 1.93432 A24 2.61689 -0.05076 -0.11892 0.00000 -0.11663 2.50026 A25 1.37460 0.06266 0.19714 0.00000 0.20194 1.57654 A26 1.30084 0.04917 0.15959 0.00000 0.15886 1.45970 A27 2.58218 -0.05579 -0.14607 0.00000 -0.14532 2.43686 A28 1.84859 -0.03461 -0.12409 0.00000 -0.10610 1.74249 A29 2.08000 -0.03611 -0.04613 0.00000 -0.04796 2.03204 A30 1.87153 0.00216 -0.00892 0.00000 -0.00743 1.86410 A31 1.87906 0.00721 0.00074 0.00000 0.00198 1.88105 A32 1.86892 0.02102 0.04468 0.00000 0.04455 1.91348 A33 1.86238 0.01779 0.03713 0.00000 0.03766 1.90004 A34 1.89631 -0.01167 -0.02865 0.00000 -0.03010 1.86621 D1 -0.00185 -0.00142 -0.00331 0.00000 -0.00332 -0.00517 D2 3.13882 -0.00277 -0.00565 0.00000 -0.00588 3.13294 D3 3.14133 0.00008 -0.00036 0.00000 -0.00023 3.14110 D4 -0.00119 -0.00127 -0.00270 0.00000 -0.00279 -0.00398 D5 0.00114 0.00129 0.00238 0.00000 0.00259 0.00373 D6 -3.14048 0.00108 0.00200 0.00000 0.00212 -3.13836 D7 3.14118 -0.00019 -0.00052 0.00000 -0.00046 3.14072 D8 -0.00044 -0.00039 -0.00090 0.00000 -0.00092 -0.00137 D9 -0.00013 -0.00087 -0.00086 0.00000 -0.00127 -0.00140 D10 3.13507 -0.00630 -0.01348 0.00000 -0.01382 3.12125 D11 -3.14081 0.00045 0.00143 0.00000 0.00124 -3.13957 D12 -0.00561 -0.00498 -0.01119 0.00000 -0.01131 -0.01692 D13 0.00273 0.00318 0.00579 0.00000 0.00615 0.00888 D14 3.14152 0.00018 0.00003 0.00000 0.00009 -3.14158 D15 -3.13246 0.00883 0.01844 0.00000 0.01979 -3.11267 D16 0.00633 0.00583 0.01268 0.00000 0.01373 0.02006 D17 -3.13859 0.00288 0.00599 0.00000 0.00655 -3.13204 D18 -1.01464 0.00743 0.02588 0.00000 0.02629 -0.98835 D19 1.02308 -0.00140 -0.01187 0.00000 -0.01138 1.01170 D20 -0.00347 -0.00270 -0.00679 0.00000 -0.00664 -0.01011 D21 2.12048 0.00185 0.01310 0.00000 0.01310 2.13358 D22 -2.12499 -0.00699 -0.02465 0.00000 -0.02457 -2.14955 D23 -0.00347 -0.00338 -0.00680 0.00000 -0.00705 -0.01052 D24 3.14054 -0.00154 -0.00252 0.00000 -0.00254 3.13801 D25 3.14093 -0.00051 -0.00103 0.00000 -0.00144 3.13949 D26 0.00176 0.00132 0.00325 0.00000 0.00307 0.00483 D27 -0.00288 -0.00233 -0.00580 0.00000 -0.00627 -0.00915 D28 1.86683 0.00573 0.00603 0.00000 0.01135 1.87818 D29 -2.62912 0.03552 0.09387 0.00000 0.09256 -2.53656 D30 3.13583 -0.00538 -0.01172 0.00000 -0.01253 3.12330 D31 -1.27765 0.00268 0.00011 0.00000 0.00509 -1.27256 D32 0.50959 0.03247 0.08795 0.00000 0.08630 0.59589 D33 0.00157 0.00119 0.00278 0.00000 0.00284 0.00441 D34 -3.13999 0.00140 0.00316 0.00000 0.00331 -3.13668 D35 3.14069 -0.00068 -0.00159 0.00000 -0.00173 3.13896 D36 -0.00087 -0.00048 -0.00120 0.00000 -0.00126 -0.00213 D37 -3.13108 0.00735 0.01459 0.00000 0.01574 -3.11534 D38 0.00627 0.00693 0.01282 0.00000 0.01417 0.02044 D39 -0.00346 -0.00426 -0.00702 0.00000 -0.00815 -0.01161 D40 -2.62522 0.03673 0.08296 0.00000 0.08104 -2.54418 D41 1.99279 0.01742 0.03282 0.00000 0.04082 2.03361 D42 -0.00267 -0.00329 -0.00563 0.00000 -0.00590 -0.00856 D43 -2.12792 0.00152 0.00053 0.00000 0.00160 -2.12632 D44 2.12717 -0.00395 -0.00511 0.00000 -0.00624 2.12094 D45 3.13373 -0.00365 -0.00752 0.00000 -0.00734 3.12639 D46 1.00848 0.00117 -0.00136 0.00000 0.00016 1.00864 D47 -1.01961 -0.00430 -0.00700 0.00000 -0.00768 -1.02729 Item Value Threshold Converged? Maximum Force 0.295652 0.000450 NO RMS Force 0.039936 0.000300 NO Maximum Displacement 0.521982 0.001800 NO RMS Displacement 0.096312 0.001200 NO Predicted change in Energy=-1.269199D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368934 -4.153350 -0.253056 2 6 0 0.010293 -4.123923 -0.258110 3 6 0 0.730385 -2.903487 -0.254777 4 6 0 0.005600 -1.645218 -0.247576 5 6 0 -1.432168 -1.739721 -0.232811 6 6 0 -2.092682 -2.951574 -0.238080 7 1 0 -1.910381 -5.103162 -0.256186 8 1 0 0.578846 -5.058433 -0.261586 9 1 0 -2.008912 -0.808850 -0.223602 10 1 0 -3.186076 -2.990532 -0.231138 11 8 0 2.189580 -0.373940 -0.234893 12 16 0 3.015774 -1.627238 -0.216874 13 8 0 4.544261 -1.408631 -0.175572 14 6 0 0.683317 -0.243011 -0.243380 15 1 0 0.893586 0.672975 -0.890796 16 1 0 -0.147079 0.163601 0.401749 17 6 0 2.247967 -2.984847 -0.233470 18 1 0 2.531318 -3.594793 0.681891 19 1 0 2.575664 -3.580503 -1.141665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379551 0.000000 3 C 2.443215 1.417041 0.000000 4 C 2.860088 2.478732 1.452105 0.000000 5 C 2.414541 2.786710 2.455905 1.440946 0.000000 6 C 1.402961 2.407760 2.823526 2.471730 1.380179 7 H 1.093306 2.155899 3.436890 3.953282 3.397348 8 H 2.147812 1.093880 2.160278 3.461047 3.880574 9 H 3.405307 3.881763 3.448511 2.181363 1.095098 10 H 2.157459 3.391471 3.917499 3.463659 2.154234 11 O 5.191078 4.337304 2.920318 2.527069 3.870713 12 S 5.060456 3.907435 2.617872 3.010384 4.449393 13 O 6.519613 5.285498 4.097135 4.545393 5.985866 14 C 4.416172 3.938865 2.660917 1.557402 2.591434 15 H 5.368344 4.918407 3.636240 2.564424 3.415140 16 H 4.534066 4.340857 3.256992 1.927889 2.382594 17 C 3.801020 2.511033 1.519911 2.612090 3.885065 18 H 4.049455 2.742107 2.144438 3.323252 4.470704 19 H 4.083826 2.767147 2.156381 3.339155 4.503023 6 7 8 9 10 6 C 0.000000 7 H 2.159374 0.000000 8 H 3.402422 2.489635 0.000000 9 H 2.144409 4.295566 4.975630 0.000000 10 H 1.094109 2.468043 4.295554 2.479013 0.000000 11 O 4.998198 6.259048 4.953752 4.220973 5.978649 12 S 5.277371 6.029146 4.208767 5.090901 6.349938 13 O 6.814220 7.437638 5.390080 6.580738 7.890729 14 C 3.878468 5.508948 4.816590 2.751121 4.745653 15 H 4.741434 6.452033 5.774427 3.326477 5.522687 16 H 3.728145 5.592933 5.313814 2.191608 4.425449 17 C 4.340779 4.666865 2.662051 4.780803 5.434046 18 H 4.758305 4.783707 2.616207 5.403248 5.821284 19 H 4.796403 4.819457 2.635545 5.435370 5.863001 11 12 13 14 15 11 O 0.000000 12 S 1.501226 0.000000 13 O 2.572669 1.544593 0.000000 14 C 1.511966 2.712405 4.033627 0.000000 15 H 1.790486 3.201380 4.262869 1.141223 0.000000 16 H 2.480774 3.686928 4.981354 1.127423 1.735834 17 C 2.611560 1.559777 2.785817 3.156880 3.955514 18 H 3.366181 2.216698 3.092974 3.937725 4.834187 19 H 3.354601 2.205489 3.086379 3.940400 4.580874 16 17 18 19 16 H 0.000000 17 C 4.006553 0.000000 18 H 4.623615 1.135874 0.000000 19 H 4.879936 1.134465 1.824152 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.006782 -1.054262 0.004749 2 6 0 1.706488 -1.514945 0.017555 3 6 0 0.601010 -0.628424 0.019654 4 6 0 0.833423 0.804927 0.009844 5 6 0 2.211448 1.225461 -0.013075 6 6 0 3.258179 0.325879 -0.012896 7 1 0 3.849389 -1.750919 0.003756 8 1 0 1.505565 -2.590201 0.023138 9 1 0 2.421286 2.300206 -0.024442 10 1 0 4.294514 0.676470 -0.026001 11 8 0 -1.659189 1.220814 0.010844 12 16 0 -1.988346 -0.243806 -0.003992 13 8 0 -3.495459 -0.580434 -0.036488 14 6 0 -0.296771 1.876451 0.011052 15 1 0 -0.814005 2.659288 0.660687 16 1 0 0.332280 2.550090 -0.638245 17 6 0 -0.789612 -1.241719 0.006746 18 1 0 -0.843873 -1.913302 -0.907716 19 1 0 -0.880119 -1.913983 0.916076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4792347 0.6627224 0.5257293 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2929585161 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000063 -0.000315 0.001534 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110060018999 A.U. after 19 cycles NFock= 18 Conv=0.75D-08 -V/T= 1.0032 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 -0.009369250 -0.001244206 0.000245264 2 6 0.018166576 0.007181961 0.002118013 3 6 -0.013706604 0.031701803 0.000120448 4 6 0.016253426 -0.017677519 -0.028521209 5 6 0.030292539 0.016223887 -0.001337794 6 6 -0.003827726 -0.005506819 0.000555772 7 1 0.001811851 0.001199933 -0.000361957 8 1 -0.001663434 0.000950872 -0.000270458 9 1 0.001595379 -0.002095149 -0.000351324 10 1 0.001944695 0.001212338 -0.000051411 11 8 -0.079662795 0.026820287 0.035280944 12 16 0.200641460 0.141939623 -0.012820632 13 8 -0.072181398 -0.033427426 0.003544302 14 6 -0.012590627 -0.017711056 -0.009877450 15 1 -0.028539281 -0.023034207 -0.017418181 16 1 0.036767825 0.018657667 0.024341175 17 6 -0.082262916 -0.133492212 0.005887801 18 1 -0.001879142 -0.006951307 -0.005792487 19 1 -0.001790579 -0.004748472 0.004709187 ------------------------------------------------------------------- Cartesian Forces: Max 0.200641460 RMS 0.043687881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147874670 RMS 0.021851152 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.510 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.85162. Iteration 1 RMS(Cart)= 0.08233459 RMS(Int)= 0.00441767 Iteration 2 RMS(Cart)= 0.00396343 RMS(Int)= 0.00260739 Iteration 3 RMS(Cart)= 0.00002701 RMS(Int)= 0.00260732 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00260732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60697 0.00452 0.00718 0.00000 0.00692 2.61390 R2 2.65121 -0.00433 -0.01406 0.00000 -0.01422 2.63699 R3 2.06605 -0.00194 -0.00718 0.00000 -0.00718 2.05887 R4 2.67782 -0.01034 -0.00536 0.00000 -0.00546 2.67236 R5 2.06713 -0.00168 -0.00692 0.00000 -0.00692 2.06021 R6 2.74408 -0.02635 0.03563 0.00000 0.03555 2.77963 R7 2.87221 -0.01370 0.10460 0.00000 0.10318 2.97540 R8 2.72299 -0.02772 0.02069 0.00000 0.02094 2.74393 R9 2.94306 -0.02630 0.14551 0.00000 0.14667 3.08974 R10 2.60816 0.00335 0.00736 0.00000 0.00745 2.61561 R11 2.06943 -0.00262 -0.00548 0.00000 -0.00548 2.06395 R12 2.06757 -0.00199 -0.00627 0.00000 -0.00627 2.06130 R13 2.83691 0.04890 0.09129 0.00000 0.09162 2.92853 R14 2.85720 -0.02275 0.14965 0.00000 0.15106 3.00826 R15 2.91886 -0.07606 -0.13455 0.00000 -0.13455 2.78431 R16 2.94755 0.14787 0.20011 0.00000 0.19885 3.14640 R17 2.15660 -0.01387 0.07641 0.00000 0.07641 2.23301 R18 2.13052 -0.00642 0.06161 0.00000 0.06161 2.19213 R19 2.14649 -0.00140 0.07067 0.00000 0.07067 2.21716 R20 2.14383 -0.00179 0.06916 0.00000 0.06916 2.21299 A1 2.09153 -0.00629 -0.00545 0.00000 -0.00581 2.08572 A2 2.11022 0.00213 0.00261 0.00000 0.00279 2.11301 A3 2.08142 0.00416 0.00283 0.00000 0.00300 2.08443 A4 2.12517 -0.00077 0.01235 0.00000 0.01207 2.13723 A5 2.09604 -0.00058 -0.00778 0.00000 -0.00765 2.08839 A6 2.06197 0.00135 -0.00457 0.00000 -0.00443 2.05754 A7 2.08594 0.00310 0.00434 0.00000 0.00505 2.09099 A8 2.05028 -0.01617 -0.04179 0.00000 -0.04140 2.00888 A9 2.14680 0.01300 0.03732 0.00000 0.03609 2.18289 A10 2.02778 0.00506 -0.03012 0.00000 -0.03062 1.99716 A11 2.16878 0.02547 0.05201 0.00000 0.05368 2.22246 A12 2.08658 -0.03054 -0.02191 0.00000 -0.02311 2.06347 A13 2.13538 0.00326 0.01886 0.00000 0.01925 2.15463 A14 2.05990 -0.00189 -0.00620 0.00000 -0.00641 2.05349 A15 2.08789 -0.00137 -0.01267 0.00000 -0.01287 2.07501 A16 2.10051 -0.00438 -0.00001 0.00000 -0.00002 2.10049 A17 2.07728 0.00337 0.00016 0.00000 0.00017 2.07744 A18 2.10540 0.00101 -0.00015 0.00000 -0.00015 2.10525 A19 2.24034 0.01239 0.08036 0.00000 0.08442 2.32476 A20 2.01172 0.05241 0.06959 0.00000 0.06983 2.08155 A21 2.04385 -0.03800 -0.03199 0.00000 -0.03249 2.01136 A22 2.22760 -0.01442 -0.03760 0.00000 -0.03734 2.19026 A23 1.93432 0.00438 -0.09704 0.00000 -0.09924 1.83508 A24 2.50026 -0.04232 -0.09932 0.00000 -0.09444 2.40583 A25 1.57654 0.02885 0.17198 0.00000 0.17546 1.75200 A26 1.45970 0.01966 0.13529 0.00000 0.13286 1.59257 A27 2.43686 -0.04159 -0.12375 0.00000 -0.11928 2.31758 A28 1.74249 -0.00144 -0.09036 0.00000 -0.07207 1.67041 A29 2.03204 -0.01736 -0.04085 0.00000 -0.04286 1.98917 A30 1.86410 0.00097 -0.00633 0.00000 -0.00464 1.85946 A31 1.88105 0.00455 0.00169 0.00000 0.00316 1.88420 A32 1.91348 0.01021 0.03794 0.00000 0.03765 1.95112 A33 1.90004 0.00842 0.03207 0.00000 0.03276 1.93280 A34 1.86621 -0.00655 -0.02564 0.00000 -0.02716 1.83904 D1 -0.00517 -0.00110 -0.00283 0.00000 -0.00291 -0.00808 D2 3.13294 -0.00224 -0.00501 0.00000 -0.00547 3.12747 D3 3.14110 0.00011 -0.00020 0.00000 0.00000 3.14110 D4 -0.00398 -0.00104 -0.00237 0.00000 -0.00256 -0.00654 D5 0.00373 0.00115 0.00220 0.00000 0.00254 0.00626 D6 -3.13836 0.00092 0.00181 0.00000 0.00202 -3.13634 D7 3.14072 -0.00004 -0.00039 0.00000 -0.00032 3.14040 D8 -0.00137 -0.00027 -0.00078 0.00000 -0.00084 -0.00221 D9 -0.00140 -0.00091 -0.00108 0.00000 -0.00167 -0.00307 D10 3.12125 -0.00520 -0.01177 0.00000 -0.01261 3.10864 D11 -3.13957 0.00023 0.00106 0.00000 0.00085 -3.13872 D12 -0.01692 -0.00407 -0.00963 0.00000 -0.01009 -0.02701 D13 0.00888 0.00277 0.00524 0.00000 0.00590 0.01477 D14 -3.14158 -0.00018 0.00008 0.00000 0.00024 -3.14134 D15 -3.11267 0.00765 0.01685 0.00000 0.01892 -3.09375 D16 0.02006 0.00471 0.01169 0.00000 0.01327 0.03332 D17 -3.13204 0.00263 0.00558 0.00000 0.00660 -3.12544 D18 -0.98835 0.00494 0.02239 0.00000 0.02307 -0.96528 D19 1.01170 0.00004 -0.00969 0.00000 -0.00893 1.00276 D20 -0.01011 -0.00196 -0.00565 0.00000 -0.00543 -0.01553 D21 2.13358 0.00035 0.01116 0.00000 0.01105 2.14463 D22 -2.14955 -0.00455 -0.02092 0.00000 -0.02096 -2.17051 D23 -0.01052 -0.00278 -0.00600 0.00000 -0.00652 -0.01704 D24 3.13801 -0.00141 -0.00216 0.00000 -0.00229 3.13572 D25 3.13949 -0.00028 -0.00123 0.00000 -0.00184 3.13765 D26 0.00483 0.00109 0.00262 0.00000 0.00239 0.00723 D27 -0.00915 -0.00169 -0.00534 0.00000 -0.00624 -0.01538 D28 1.87818 0.00628 0.00967 0.00000 0.01619 1.89436 D29 -2.53656 0.02664 0.07883 0.00000 0.07932 -2.45724 D30 3.12330 -0.00455 -0.01067 0.00000 -0.01210 3.11121 D31 -1.27256 0.00343 0.00434 0.00000 0.01033 -1.26223 D32 0.59589 0.02378 0.07350 0.00000 0.07346 0.66935 D33 0.00441 0.00083 0.00242 0.00000 0.00255 0.00696 D34 -3.13668 0.00106 0.00282 0.00000 0.00308 -3.13360 D35 3.13896 -0.00056 -0.00147 0.00000 -0.00171 3.13725 D36 -0.00213 -0.00033 -0.00107 0.00000 -0.00118 -0.00331 D37 -3.11534 0.00685 0.01340 0.00000 0.01516 -3.10018 D38 0.02044 0.00576 0.01206 0.00000 0.01447 0.03491 D39 -0.01161 -0.00410 -0.00694 0.00000 -0.00871 -0.02032 D40 -2.54418 0.03209 0.06902 0.00000 0.06784 -2.47634 D41 2.03361 0.01322 0.03476 0.00000 0.04610 2.07971 D42 -0.00856 -0.00240 -0.00502 0.00000 -0.00563 -0.01419 D43 -2.12632 0.00065 0.00136 0.00000 0.00233 -2.12399 D44 2.12094 -0.00202 -0.00531 0.00000 -0.00672 2.11421 D45 3.12639 -0.00341 -0.00625 0.00000 -0.00596 3.12043 D46 1.00864 -0.00035 0.00013 0.00000 0.00200 1.01064 D47 -1.02729 -0.00303 -0.00654 0.00000 -0.00705 -1.03435 Item Value Threshold Converged? Maximum Force 0.147875 0.000450 NO RMS Force 0.021851 0.000300 NO Maximum Displacement 0.460095 0.001800 NO RMS Displacement 0.082309 0.001200 NO Predicted change in Energy=-1.918664D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377236 -4.172594 -0.262453 2 6 0 0.005194 -4.126893 -0.271442 3 6 0 0.724284 -2.909229 -0.265628 4 6 0 -0.002951 -1.630723 -0.253369 5 6 0 -1.448778 -1.762489 -0.228785 6 6 0 -2.104046 -2.981647 -0.237237 7 1 0 -1.908364 -5.123859 -0.267667 8 1 0 0.575606 -5.055960 -0.277755 9 1 0 -2.041258 -0.845094 -0.213106 10 1 0 -3.193838 -3.026791 -0.225297 11 8 0 2.213471 -0.344581 -0.230298 12 16 0 3.108951 -1.609016 -0.199948 13 8 0 4.572867 -1.453549 -0.139452 14 6 0 0.636712 -0.126045 -0.245486 15 1 0 0.744071 0.784088 -0.991443 16 1 0 -0.091970 0.407072 0.482845 17 6 0 2.291259 -3.059078 -0.230613 18 1 0 2.542680 -3.720750 0.705093 19 1 0 2.613704 -3.697499 -1.157890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383214 0.000000 3 C 2.452037 1.414154 0.000000 4 C 2.889610 2.496249 1.470918 0.000000 5 C 2.411402 2.776015 2.457350 1.452026 0.000000 6 C 1.395437 2.400344 2.829400 2.497970 1.384122 7 H 1.089508 2.157697 3.440265 3.979045 3.392866 8 H 2.143399 1.090218 2.151907 3.473840 3.866197 9 H 3.393467 3.868019 3.451324 2.184841 1.092196 10 H 2.148089 3.383217 3.920093 3.483037 2.154926 11 O 5.248609 4.379963 2.965864 2.562660 3.927154 12 S 5.167370 3.997265 2.716892 3.112436 4.560403 13 O 6.543093 5.294132 4.116615 4.580664 6.030227 14 C 4.520048 4.050466 2.784634 1.635019 2.650942 15 H 5.440594 5.018175 3.764012 2.633270 3.446054 16 H 4.814636 4.597307 3.496332 2.168535 2.656001 17 C 3.833899 2.523488 1.574513 2.702613 3.958411 18 H 4.062764 2.749075 2.215272 3.430321 4.542979 19 H 4.117660 2.788279 2.233250 3.454939 4.594699 6 7 8 9 10 6 C 0.000000 7 H 2.151346 0.000000 8 H 3.388945 2.484918 0.000000 9 H 2.137611 4.281176 4.958180 0.000000 10 H 1.090791 2.460067 4.281236 2.467467 0.000000 11 O 5.059162 6.311293 4.988181 4.284102 6.035998 12 S 5.390811 6.126349 4.278471 5.206573 6.460331 13 O 6.850242 7.449428 5.382805 6.642462 7.924908 14 C 3.958066 5.608569 4.930398 2.773013 4.804981 15 H 4.781355 6.516371 5.885906 3.319352 5.533254 16 H 4.006293 5.869732 5.555978 2.419089 4.681289 17 C 4.395992 4.679906 2.633101 4.865463 5.485194 18 H 4.798576 4.767260 2.572578 5.488623 5.852764 19 H 4.859755 4.824531 2.602672 5.540533 5.920061 11 12 13 14 15 11 O 0.000000 12 S 1.549710 0.000000 13 O 2.608604 1.473391 0.000000 14 C 1.591904 2.883269 4.155337 0.000000 15 H 2.003091 3.456308 4.515815 1.181660 0.000000 16 H 2.527571 3.844049 5.060620 1.160025 1.736269 17 C 2.715612 1.665005 2.791375 3.367555 4.212194 18 H 3.518786 2.366259 3.158341 4.178303 5.138754 19 H 3.501810 2.350464 3.148150 4.182853 4.858791 16 17 18 19 16 H 0.000000 17 C 4.266498 0.000000 18 H 4.902010 1.173273 0.000000 19 H 5.182681 1.171065 1.864481 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.033097 -1.075767 0.003429 2 6 0 1.722430 -1.517239 0.026557 3 6 0 0.622334 -0.628648 0.031536 4 6 0 0.855453 0.823592 0.015589 5 6 0 2.255481 1.206648 -0.024023 6 6 0 3.296354 0.294303 -0.025721 7 1 0 3.863825 -1.780686 0.000523 8 1 0 1.513716 -2.587250 0.035975 9 1 0 2.488854 2.273450 -0.043064 10 1 0 4.332717 0.633778 -0.048834 11 8 0 -1.671181 1.251771 0.018681 12 16 0 -2.067250 -0.246264 -0.006234 13 8 0 -3.493417 -0.613530 -0.051445 14 6 0 -0.270818 2.008832 0.018520 15 1 0 -0.682357 2.824319 0.768144 16 1 0 0.217251 2.762813 -0.715619 17 6 0 -0.793135 -1.317963 0.011970 18 1 0 -0.806649 -2.026582 -0.923042 19 1 0 -0.861754 -2.028094 0.940624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3211527 0.6457575 0.5082126 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 333.1033670553 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000027 -0.000381 0.001314 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.789944916307E-01 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 1.0023 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 -0.004791198 -0.001920407 0.000285800 2 6 0.017453713 0.009996102 0.001398318 3 6 0.014458617 0.041691475 0.001720852 4 6 0.011173410 0.001621132 -0.017975968 5 6 0.043278189 0.021977158 -0.001755739 6 6 -0.002348114 -0.000621364 0.000467921 7 1 0.001322689 -0.000696469 -0.000368548 8 1 -0.000588544 -0.000862046 -0.000334287 9 1 0.001837892 -0.000565569 -0.000117060 10 1 0.000204685 0.001789309 0.000055279 11 8 -0.095658766 0.014807725 0.023374454 12 16 0.096858192 0.087841685 -0.009538769 13 8 -0.035711600 -0.026261760 0.002982830 14 6 0.008037799 -0.033838111 -0.009025275 15 1 -0.014829747 -0.047459523 0.004153177 16 1 0.042693908 -0.012555490 0.002570651 17 6 -0.069220658 -0.081577568 0.003270030 18 1 -0.006010963 0.013034341 -0.024060301 19 1 -0.008159505 0.013599381 0.022896637 ------------------------------------------------------------------- Cartesian Forces: Max 0.096858192 RMS 0.030514310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077733709 RMS 0.019310785 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01806 0.01817 0.01825 0.02014 0.02025 Eigenvalues --- 0.02127 0.02158 0.02203 0.02289 0.02450 Eigenvalues --- 0.04290 0.05148 0.05814 0.06607 0.06963 Eigenvalues --- 0.08536 0.11247 0.11511 0.11734 0.12397 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.21072 Eigenvalues --- 0.22000 0.22581 0.23710 0.24337 0.24568 Eigenvalues --- 0.25008 0.33643 0.33653 0.33679 0.33686 Eigenvalues --- 0.35693 0.37230 0.37230 0.37261 0.37992 Eigenvalues --- 0.39561 0.40566 0.40828 0.41229 0.42224 Eigenvalues --- 0.43463 0.46680 0.48488 0.49823 0.80902 Eigenvalues --- 1.15499 RFO step: Lambda=-8.35746808D-02 EMin= 1.80603041D-02 Quartic linear search produced a step of -0.03796. Iteration 1 RMS(Cart)= 0.07973214 RMS(Int)= 0.00484009 Iteration 2 RMS(Cart)= 0.00508461 RMS(Int)= 0.00128978 Iteration 3 RMS(Cart)= 0.00002660 RMS(Int)= 0.00128953 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00128953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61390 0.00394 -0.00026 0.01127 0.01082 2.62471 R2 2.63699 0.00125 0.00054 0.00543 0.00577 2.64277 R3 2.05887 -0.00003 0.00027 -0.00119 -0.00091 2.05796 R4 2.67236 -0.01324 0.00021 -0.02689 -0.02668 2.64569 R5 2.06021 0.00043 0.00026 -0.00012 0.00014 2.06036 R6 2.77963 -0.05243 -0.00135 -0.10710 -0.10828 2.67135 R7 2.97540 -0.04898 -0.00392 -0.07740 -0.08133 2.89407 R8 2.74393 -0.04519 -0.00079 -0.08783 -0.08844 2.65550 R9 3.08974 -0.07773 -0.00557 -0.14179 -0.14739 2.94235 R10 2.61561 0.00084 -0.00028 0.00353 0.00324 2.61885 R11 2.06395 -0.00147 0.00021 -0.00427 -0.00406 2.05989 R12 2.06130 -0.00028 0.00024 -0.00164 -0.00140 2.05990 R13 2.92853 0.00876 -0.00348 0.02271 0.01927 2.94780 R14 3.00826 -0.07081 -0.00573 -0.10002 -0.10574 2.90252 R15 2.78431 -0.03813 0.00511 -0.09971 -0.09460 2.68970 R16 3.14640 0.06307 -0.00755 0.07279 0.06527 3.21167 R17 2.23301 -0.04052 -0.00290 -0.07585 -0.07875 2.15427 R18 2.19213 -0.03097 -0.00234 -0.05663 -0.05897 2.13316 R19 2.21716 -0.02783 -0.00268 -0.04850 -0.05119 2.16598 R20 2.21299 -0.02779 -0.00263 -0.04866 -0.05128 2.16171 A1 2.08572 -0.00733 0.00022 -0.01086 -0.01106 2.07467 A2 2.11301 0.00212 -0.00011 -0.00067 -0.00057 2.11244 A3 2.08443 0.00521 -0.00011 0.01151 0.01160 2.09603 A4 2.13723 -0.00470 -0.00046 -0.01103 -0.01169 2.12554 A5 2.08839 0.00136 0.00029 0.00137 0.00177 2.09016 A6 2.05754 0.00334 0.00017 0.00964 0.00991 2.06745 A7 2.09099 0.00268 -0.00019 0.00085 0.00086 2.09185 A8 2.00888 -0.00896 0.00157 -0.01903 -0.01752 1.99136 A9 2.18289 0.00619 -0.00137 0.01765 0.01599 2.19888 A10 1.99716 0.01799 0.00116 0.04648 0.04811 2.04527 A11 2.22246 0.00973 -0.00204 0.01079 0.00832 2.23079 A12 2.06347 -0.02774 0.00088 -0.05743 -0.05666 2.00681 A13 2.15463 -0.00200 -0.00073 -0.01217 -0.01275 2.14188 A14 2.05349 -0.00028 0.00024 0.00151 0.00168 2.05517 A15 2.07501 0.00227 0.00049 0.01062 0.01103 2.08604 A16 2.10049 -0.00667 0.00000 -0.01344 -0.01368 2.08682 A17 2.07744 0.00517 -0.00001 0.01395 0.01406 2.09150 A18 2.10525 0.00150 0.00001 -0.00051 -0.00039 2.10486 A19 2.32476 -0.00011 -0.00320 0.01113 0.00772 2.33248 A20 2.08155 0.04729 -0.00265 0.13412 0.13140 2.21294 A21 2.01136 -0.03233 0.00123 -0.07211 -0.07098 1.94038 A22 2.19026 -0.01496 0.00142 -0.06213 -0.06074 2.12952 A23 1.83508 0.02029 0.00377 0.02752 0.03240 1.86747 A24 2.40583 -0.03445 0.00359 -0.17099 -0.16535 2.24047 A25 1.75200 0.00864 -0.00666 0.08605 0.08311 1.83511 A26 1.59257 0.00291 -0.00504 0.06964 0.06917 1.66174 A27 2.31758 -0.03167 0.00453 -0.17181 -0.16730 2.15028 A28 1.67041 0.01449 0.00274 0.06125 0.07295 1.74337 A29 1.98917 -0.00393 0.00163 0.00460 0.00611 1.99528 A30 1.85946 -0.00042 0.00018 -0.00994 -0.00947 1.84999 A31 1.88420 0.00171 -0.00012 -0.00202 -0.00249 1.88171 A32 1.95112 0.00264 -0.00143 0.01175 0.01029 1.96141 A33 1.93280 0.00216 -0.00124 0.00705 0.00592 1.93871 A34 1.83904 -0.00213 0.00103 -0.01375 -0.01276 1.82628 D1 -0.00808 -0.00073 0.00011 -0.00451 -0.00423 -0.01232 D2 3.12747 -0.00156 0.00021 -0.00743 -0.00693 3.12054 D3 3.14110 0.00007 0.00000 -0.00087 -0.00092 3.14018 D4 -0.00654 -0.00075 0.00010 -0.00379 -0.00362 -0.01016 D5 0.00626 0.00087 -0.00010 0.00467 0.00444 0.01070 D6 -3.13634 0.00065 -0.00008 0.00365 0.00336 -3.13298 D7 3.14040 0.00006 0.00001 0.00104 0.00110 3.14150 D8 -0.00221 -0.00015 0.00003 0.00002 0.00003 -0.00218 D9 -0.00307 -0.00074 0.00006 -0.00275 -0.00262 -0.00569 D10 3.10864 -0.00384 0.00048 -0.02095 -0.01994 3.08870 D11 -3.13872 0.00008 -0.00003 0.00014 0.00007 -3.13865 D12 -0.02701 -0.00302 0.00038 -0.01805 -0.01725 -0.04426 D13 0.01477 0.00217 -0.00022 0.00972 0.00955 0.02433 D14 -3.14134 -0.00019 -0.00001 -0.00425 -0.00454 3.13731 D15 -3.09375 0.00589 -0.00072 0.03056 0.02974 -3.06401 D16 0.03332 0.00353 -0.00050 0.01660 0.01565 0.04897 D17 -3.12544 0.00221 -0.00025 0.01050 0.01014 -3.11530 D18 -0.96528 0.00269 -0.00088 0.02120 0.02028 -0.94500 D19 1.00276 0.00083 0.00034 -0.00022 0.00017 1.00293 D20 -0.01553 -0.00117 0.00021 -0.00917 -0.00877 -0.02430 D21 2.14463 -0.00069 -0.00042 0.00153 0.00137 2.14600 D22 -2.17051 -0.00255 0.00080 -0.01989 -0.01875 -2.18926 D23 -0.01704 -0.00207 0.00025 -0.00973 -0.00941 -0.02646 D24 3.13572 -0.00118 0.00009 -0.00593 -0.00589 3.12983 D25 3.13765 -0.00023 0.00007 0.00235 0.00242 3.14007 D26 0.00723 0.00066 -0.00009 0.00616 0.00594 0.01317 D27 -0.01538 -0.00137 0.00024 -0.01011 -0.00980 -0.02518 D28 1.89436 0.00581 -0.00061 0.02304 0.02290 1.91727 D29 -2.45724 0.01884 -0.00301 0.12452 0.11902 -2.33822 D30 3.11121 -0.00346 0.00046 -0.02376 -0.02287 3.08833 D31 -1.26223 0.00371 -0.00039 0.00939 0.00982 -1.25240 D32 0.66935 0.01675 -0.00279 0.11087 0.10594 0.77530 D33 0.00696 0.00046 -0.00010 0.00245 0.00212 0.00908 D34 -3.13360 0.00068 -0.00012 0.00348 0.00319 -3.13040 D35 3.13725 -0.00045 0.00006 -0.00146 -0.00152 3.13574 D36 -0.00331 -0.00024 0.00004 -0.00043 -0.00044 -0.00375 D37 -3.10018 0.00534 -0.00058 0.02462 0.02533 -3.07485 D38 0.03491 0.00447 -0.00055 0.00545 0.00389 0.03880 D39 -0.02032 -0.00337 0.00033 -0.00197 -0.00105 -0.02137 D40 -2.47634 0.02574 -0.00258 0.14419 0.13687 -2.33947 D41 2.07971 0.00842 -0.00175 0.02345 0.02423 2.10394 D42 -0.01419 -0.00190 0.00021 -0.00023 0.00041 -0.01378 D43 -2.12399 -0.00047 -0.00009 0.00059 0.00055 -2.12343 D44 2.11421 -0.00086 0.00026 0.00580 0.00616 2.12037 D45 3.12043 -0.00258 0.00023 -0.01993 -0.01902 3.10142 D46 1.01064 -0.00115 -0.00008 -0.01911 -0.01888 0.99176 D47 -1.03435 -0.00154 0.00027 -0.01390 -0.01327 -1.04762 Item Value Threshold Converged? Maximum Force 0.077734 0.000450 NO RMS Force 0.019311 0.000300 NO Maximum Displacement 0.413289 0.001800 NO RMS Displacement 0.079796 0.001200 NO Predicted change in Energy=-5.222008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350570 -4.143136 -0.271624 2 6 0 0.037404 -4.094467 -0.289204 3 6 0 0.732824 -2.879372 -0.282943 4 6 0 0.018328 -1.659745 -0.265115 5 6 0 -1.384127 -1.737829 -0.224015 6 6 0 -2.067830 -2.943244 -0.231951 7 1 0 -1.879094 -5.095289 -0.278068 8 1 0 0.611289 -5.021438 -0.300186 9 1 0 -1.944029 -0.802912 -0.198637 10 1 0 -3.157466 -2.963287 -0.209549 11 8 0 2.127388 -0.343793 -0.221777 12 16 0 3.104465 -1.559144 -0.182381 13 8 0 4.523445 -1.509268 -0.082997 14 6 0 0.597170 -0.214390 -0.250364 15 1 0 0.574727 0.565384 -1.081643 16 1 0 0.008034 0.331131 0.543082 17 6 0 2.255898 -3.030885 -0.230910 18 1 0 2.476642 -3.692126 0.678912 19 1 0 2.575862 -3.660826 -1.130560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388939 0.000000 3 C 2.436752 1.400037 0.000000 4 C 2.835693 2.434916 1.413617 0.000000 5 C 2.406012 2.752952 2.405842 1.405228 0.000000 6 C 1.398491 2.400126 2.801846 2.449597 1.385835 7 H 1.089024 2.162113 3.425263 3.924709 3.394179 8 H 2.149679 1.090293 2.145581 3.413768 3.843121 9 H 3.393320 3.842996 3.388854 2.142294 1.090048 10 H 2.158882 3.390149 3.891887 3.433362 2.155618 11 O 5.151086 4.294198 2.894427 2.486311 3.778105 12 S 5.150953 3.980720 2.716209 3.088884 4.492340 13 O 6.440256 5.181731 4.035588 4.511307 5.913673 14 C 4.385110 3.920440 2.668631 1.557025 2.499420 15 H 5.151026 4.757194 3.539670 2.434646 3.142837 16 H 4.746433 4.503275 3.393371 2.148692 2.609051 17 C 3.774304 2.460959 1.531475 2.624483 3.862877 18 H 3.969191 2.654996 2.150961 3.326419 4.420417 19 H 4.048118 2.709186 2.173916 3.360699 4.494580 6 7 8 9 10 6 C 0.000000 7 H 2.160798 0.000000 8 H 3.391346 2.491576 0.000000 9 H 2.144168 4.293603 4.933146 0.000000 10 H 1.090050 2.486838 4.295080 2.477856 0.000000 11 O 4.935292 6.215447 4.917832 4.097287 5.898439 12 S 5.354514 6.111410 4.268171 5.104844 6.417486 13 O 6.747102 7.340988 5.261889 6.506960 7.818349 14 C 3.814342 5.473192 4.807328 2.608970 4.653535 15 H 4.473875 6.221752 5.641330 2.999344 5.209734 16 H 3.953659 5.803583 5.452065 2.376289 4.630339 17 C 4.324616 4.621920 2.582990 4.754396 5.413827 18 H 4.694967 4.675159 2.491033 5.353501 5.750107 19 H 4.783962 4.757211 2.529888 5.428219 5.848578 11 12 13 14 15 11 O 0.000000 12 S 1.559906 0.000000 13 O 2.668085 1.423331 0.000000 14 C 1.535946 2.845964 4.137676 0.000000 15 H 1.994174 3.423721 4.570980 1.139990 0.000000 16 H 2.352061 3.699637 4.916094 1.128818 1.736590 17 C 2.690178 1.699541 2.734770 3.268700 4.059955 18 H 3.484903 2.384449 3.087843 4.060864 4.984298 19 H 3.468388 2.365487 3.085396 4.070367 4.676300 16 17 18 19 16 H 0.000000 17 C 4.117657 0.000000 18 H 4.722189 1.146187 0.000000 19 H 5.032945 1.143929 1.812460 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 2.990298 -1.082658 -0.002812 2 6 0 1.671398 -1.516240 0.037945 3 6 0 0.599228 -0.616012 0.049954 4 6 0 0.848282 0.775306 0.027153 5 6 0 2.190516 1.186271 -0.037525 6 6 0 3.248379 0.291083 -0.047612 7 1 0 3.815084 -1.793745 -0.010414 8 1 0 1.453126 -2.584352 0.053216 9 1 0 2.392672 2.257006 -0.066914 10 1 0 4.277366 0.648512 -0.088106 11 8 0 -1.585842 1.282042 0.025987 12 16 0 -2.083761 -0.195957 -0.004070 13 8 0 -3.434209 -0.639166 -0.079740 14 6 0 -0.194144 1.931881 0.030037 15 1 0 -0.427824 2.671820 0.865177 16 1 0 0.156506 2.646916 -0.769963 17 6 0 -0.778541 -1.284144 0.022220 18 1 0 -0.773228 -1.981350 -0.887516 19 1 0 -0.845617 -1.985414 0.923494 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3961212 0.6662025 0.5247887 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9728299179 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000244 -0.000609 0.003940 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.132443630662E-01 A.U. after 18 cycles NFock= 17 Conv=0.65D-08 -V/T= 1.0004 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 -0.003591469 -0.000279162 0.000416610 2 6 0.000167504 -0.007728234 0.000371276 3 6 0.024731114 0.014979754 0.002406074 4 6 0.013441169 0.024610345 -0.011409528 5 6 0.000590470 0.011573608 -0.002159075 6 6 -0.004953676 -0.005487141 -0.000034673 7 1 0.000947739 0.000053765 -0.000297194 8 1 -0.001435307 -0.001569873 -0.000401524 9 1 -0.002583509 0.000301923 0.000112890 10 1 0.000538113 0.000642153 0.000134653 11 8 -0.074014313 0.010525432 0.017315110 12 16 0.052718959 0.071752673 -0.008537490 13 8 0.000869086 -0.020475017 0.004356595 14 6 0.023734666 -0.020132139 -0.008044264 15 1 -0.009919230 -0.027973447 0.002340620 16 1 0.028709352 -0.005732769 0.002765468 17 6 -0.048068512 -0.061696427 0.001368791 18 1 0.000356874 0.008211247 -0.013305201 19 1 -0.002239030 0.008423309 0.012600862 ------------------------------------------------------------------- Cartesian Forces: Max 0.074014313 RMS 0.021254163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055285339 RMS 0.011793754 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.58D-02 DEPred=-5.22D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-01 DXNew= 8.4853D-01 1.4892D+00 Trust test= 1.26D+00 RLast= 4.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01807 0.01818 0.01828 0.02010 0.02024 Eigenvalues --- 0.02127 0.02156 0.02204 0.02287 0.02436 Eigenvalues --- 0.04219 0.05489 0.05725 0.06824 0.07170 Eigenvalues --- 0.08502 0.08822 0.11828 0.11917 0.12375 Eigenvalues --- 0.15989 0.15999 0.16000 0.16025 0.20931 Eigenvalues --- 0.21858 0.22001 0.22698 0.23873 0.24585 Eigenvalues --- 0.24965 0.31553 0.33647 0.33678 0.33683 Eigenvalues --- 0.33686 0.37222 0.37230 0.37281 0.38031 Eigenvalues --- 0.39547 0.39573 0.40741 0.41076 0.42410 Eigenvalues --- 0.46011 0.48329 0.48490 0.53188 0.76353 Eigenvalues --- 1.14227 RFO step: Lambda=-2.92048503D-02 EMin= 1.80685111D-02 Quartic linear search produced a step of 0.89584. Iteration 1 RMS(Cart)= 0.08898176 RMS(Int)= 0.01090301 Iteration 2 RMS(Cart)= 0.01253408 RMS(Int)= 0.00403152 Iteration 3 RMS(Cart)= 0.00024122 RMS(Int)= 0.00402710 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00402710 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00402710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62471 0.00433 0.00969 0.00974 0.01927 2.64398 R2 2.64277 0.00157 0.00517 0.00158 0.00671 2.64948 R3 2.05796 -0.00051 -0.00082 -0.00288 -0.00370 2.05426 R4 2.64569 0.01036 -0.02390 0.06047 0.03643 2.68212 R5 2.06036 0.00058 0.00013 0.00174 0.00187 2.06223 R6 2.67135 -0.00748 -0.09701 0.04532 -0.05242 2.61893 R7 2.89407 -0.02027 -0.07286 -0.00028 -0.07381 2.82025 R8 2.65550 0.00427 -0.07922 0.08314 0.00410 2.65959 R9 2.94235 -0.03867 -0.13204 -0.04302 -0.17536 2.76699 R10 2.61885 0.00625 0.00290 0.02042 0.02346 2.64231 R11 2.05989 0.00159 -0.00364 0.01024 0.00660 2.06649 R12 2.05990 -0.00055 -0.00125 -0.00258 -0.00383 2.05606 R13 2.94780 0.01127 0.01726 0.02290 0.04103 2.98883 R14 2.90252 -0.05094 -0.09473 -0.08424 -0.17836 2.72416 R15 2.68970 0.00045 -0.08475 0.05083 -0.03392 2.65579 R16 3.21167 0.05529 0.05847 0.06942 0.12804 3.33971 R17 2.15427 -0.02065 -0.07054 -0.02305 -0.09360 2.06067 R18 2.13316 -0.01581 -0.05283 -0.01797 -0.07080 2.06236 R19 2.16598 -0.01523 -0.04585 -0.01982 -0.06568 2.10030 R20 2.16171 -0.01517 -0.04594 -0.01973 -0.06567 2.09604 A1 2.07467 0.00112 -0.00990 0.01962 0.00920 2.08387 A2 2.11244 -0.00140 -0.00051 -0.01152 -0.01177 2.10066 A3 2.09603 0.00027 0.01039 -0.00808 0.00257 2.09860 A4 2.12554 -0.00098 -0.01048 0.00367 -0.00744 2.11809 A5 2.09016 -0.00162 0.00158 -0.01815 -0.01623 2.07393 A6 2.06745 0.00260 0.00888 0.01449 0.02368 2.09113 A7 2.09185 -0.00220 0.00077 -0.01966 -0.01853 2.07332 A8 1.99136 0.00254 -0.01569 0.03220 0.01782 2.00919 A9 2.19888 -0.00043 0.01433 -0.01240 0.00017 2.19905 A10 2.04527 0.00548 0.04310 0.00249 0.04656 2.09183 A11 2.23079 -0.00011 0.00746 -0.03997 -0.03464 2.19615 A12 2.00681 -0.00539 -0.05076 0.03794 -0.01175 1.99506 A13 2.14188 -0.00261 -0.01142 -0.01166 -0.02307 2.11881 A14 2.05517 0.00343 0.00150 0.03156 0.03306 2.08823 A15 2.08604 -0.00083 0.00988 -0.01990 -0.01002 2.07602 A16 2.08682 -0.00085 -0.01225 0.00559 -0.00688 2.07993 A17 2.09150 0.00108 0.01260 -0.00397 0.00874 2.10024 A18 2.10486 -0.00023 -0.00035 -0.00162 -0.00186 2.10301 A19 2.33248 0.00326 0.00692 0.01191 0.01910 2.35158 A20 2.21294 0.03842 0.11771 0.12898 0.24542 2.45837 A21 1.94038 -0.02182 -0.06359 -0.04980 -0.11298 1.82740 A22 2.12952 -0.01664 -0.05441 -0.07962 -0.13426 1.99526 A23 1.86747 0.01990 0.02902 0.06132 0.09466 1.96214 A24 2.24047 -0.02486 -0.14813 -0.10141 -0.24356 1.99692 A25 1.83511 0.00714 0.07445 0.04820 0.13394 1.96904 A26 1.66174 0.00279 0.06197 0.04381 0.12293 1.78466 A27 2.15028 -0.02538 -0.14988 -0.11143 -0.26245 1.88783 A28 1.74337 0.01110 0.06535 0.02014 0.10657 1.84994 A29 1.99528 -0.00093 0.00547 0.02827 0.03247 2.02775 A30 1.84999 0.00181 -0.00849 0.01828 0.01263 1.86261 A31 1.88171 0.00279 -0.00223 0.02135 0.01734 1.89905 A32 1.96141 -0.00128 0.00921 -0.03515 -0.02632 1.93508 A33 1.93871 -0.00102 0.00530 -0.03068 -0.02530 1.91341 A34 1.82628 -0.00114 -0.01143 -0.00083 -0.01315 1.81314 D1 -0.01232 -0.00042 -0.00379 0.00209 -0.00106 -0.01337 D2 3.12054 -0.00088 -0.00621 0.00422 -0.00064 3.11990 D3 3.14018 0.00002 -0.00082 -0.00063 -0.00163 3.13855 D4 -0.01016 -0.00044 -0.00324 0.00150 -0.00120 -0.01136 D5 0.01070 0.00055 0.00398 -0.00025 0.00316 0.01387 D6 -3.13298 0.00042 0.00301 0.00002 0.00238 -3.13060 D7 3.14150 0.00011 0.00099 0.00243 0.00364 -3.13804 D8 -0.00218 -0.00003 0.00002 0.00269 0.00285 0.00067 D9 -0.00569 -0.00055 -0.00235 -0.00195 -0.00388 -0.00957 D10 3.08870 -0.00246 -0.01786 0.00073 -0.01426 3.07444 D11 -3.13865 -0.00008 0.00006 -0.00389 -0.00411 3.14042 D12 -0.04426 -0.00199 -0.01545 -0.00121 -0.01450 -0.05876 D13 0.02433 0.00138 0.00856 -0.00041 0.00720 0.03153 D14 3.13731 0.00048 -0.00407 0.02054 0.01592 -3.12996 D15 -3.06401 0.00345 0.02664 -0.00468 0.01840 -3.04561 D16 0.04897 0.00256 0.01402 0.01627 0.02712 0.07609 D17 -3.11530 0.00146 0.00909 -0.00549 0.00213 -3.11317 D18 -0.94500 0.00055 0.01817 -0.01829 -0.00029 -0.94529 D19 1.00293 0.00130 0.00015 -0.00155 -0.00163 1.00130 D20 -0.02430 -0.00064 -0.00786 -0.00273 -0.00966 -0.03396 D21 2.14600 -0.00155 0.00123 -0.01553 -0.01208 2.13392 D22 -2.18926 -0.00079 -0.01679 0.00121 -0.01342 -2.20268 D23 -0.02646 -0.00127 -0.00843 0.00219 -0.00511 -0.03157 D24 3.12983 -0.00067 -0.00528 0.00236 -0.00245 3.12737 D25 3.14007 -0.00055 0.00217 -0.01486 -0.01234 3.12773 D26 0.01317 0.00005 0.00532 -0.01468 -0.00969 0.00348 D27 -0.02518 -0.00149 -0.00878 -0.01565 -0.02459 -0.04977 D28 1.91727 0.00594 0.02052 0.04165 0.05875 1.97601 D29 -2.33822 0.01211 0.10662 0.04975 0.14784 -2.19038 D30 3.08833 -0.00222 -0.02049 0.00445 -0.01544 3.07289 D31 -1.25240 0.00521 0.00880 0.06175 0.06789 -1.18451 D32 0.77530 0.01138 0.09491 0.06985 0.15698 0.93227 D33 0.00908 0.00023 0.00190 -0.00197 -0.00077 0.00831 D34 -3.13040 0.00036 0.00286 -0.00224 0.00000 -3.13041 D35 3.13574 -0.00034 -0.00136 -0.00173 -0.00306 3.13267 D36 -0.00375 -0.00021 -0.00040 -0.00200 -0.00229 -0.00604 D37 -3.07485 0.00492 0.02270 0.02832 0.05874 -3.01611 D38 0.03880 0.00286 0.00348 0.00889 0.00640 0.04519 D39 -0.02137 -0.00190 -0.00094 0.00151 0.00528 -0.01609 D40 -2.33947 0.01649 0.12261 0.06837 0.17357 -2.16589 D41 2.10394 0.00790 0.02171 0.04348 0.06569 2.16964 D42 -0.01378 -0.00132 0.00037 -0.00795 -0.00470 -0.01848 D43 -2.12343 -0.00204 0.00050 -0.02629 -0.02512 -2.14855 D44 2.12037 0.00088 0.00552 0.01741 0.02246 2.14283 D45 3.10142 -0.00224 -0.01704 -0.02245 -0.03390 3.06752 D46 0.99176 -0.00295 -0.01691 -0.04078 -0.05431 0.93745 D47 -1.04762 -0.00003 -0.01189 0.00292 -0.00673 -1.05435 Item Value Threshold Converged? Maximum Force 0.055285 0.000450 NO RMS Force 0.011794 0.000300 NO Maximum Displacement 0.572651 0.001800 NO RMS Displacement 0.096789 0.001200 NO Predicted change in Energy=-4.624233D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351775 -4.120466 -0.287277 2 6 0 0.046623 -4.081273 -0.310282 3 6 0 0.751367 -2.849412 -0.292510 4 6 0 0.028620 -1.667284 -0.263113 5 6 0 -1.377329 -1.706807 -0.212991 6 6 0 -2.073052 -2.919573 -0.229484 7 1 0 -1.875068 -5.073144 -0.304251 8 1 0 0.599056 -5.022086 -0.334585 9 1 0 -1.943778 -0.772127 -0.176403 10 1 0 -3.160613 -2.932615 -0.200608 11 8 0 2.035301 -0.324402 -0.216426 12 16 0 3.141455 -1.453540 -0.161711 13 8 0 4.529425 -1.613146 -0.009521 14 6 0 0.594291 -0.316758 -0.255614 15 1 0 0.390345 0.262350 -1.156804 16 1 0 0.234458 0.288190 0.578419 17 6 0 2.237543 -2.970641 -0.230192 18 1 0 2.469630 -3.609893 0.648884 19 1 0 2.583864 -3.572011 -1.095461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399136 0.000000 3 C 2.457399 1.419317 0.000000 4 C 2.814992 2.414517 1.385876 0.000000 5 C 2.414938 2.770414 2.417274 1.407397 0.000000 6 C 1.402044 2.418491 2.825993 2.446709 1.398251 7 H 1.087069 2.162577 3.441407 3.902000 3.404159 8 H 2.149627 1.091284 2.178412 3.403704 3.861600 9 H 3.402079 3.863945 3.404761 2.167759 1.093540 10 H 2.165733 3.408490 3.913943 3.431643 2.163992 11 O 5.087967 4.251791 2.833716 2.415012 3.681996 12 S 5.226602 4.062639 2.770936 3.121812 4.526166 13 O 6.399399 5.126170 3.985243 4.508269 5.910999 14 C 4.272747 3.804537 2.537788 1.464227 2.412744 15 H 4.795846 4.438672 3.249678 2.157085 2.809454 16 H 4.764643 4.462878 3.297008 2.138791 2.684064 17 C 3.769424 2.457651 1.492414 2.564988 3.829474 18 H 3.967394 2.648238 2.101662 3.250230 4.377631 19 H 4.055023 2.704338 2.127187 3.293943 4.466406 6 7 8 9 10 6 C 0.000000 7 H 2.163945 0.000000 8 H 3.401730 2.474837 0.000000 9 H 2.151988 4.303466 4.955116 0.000000 10 H 1.088022 2.499046 4.303364 2.479714 0.000000 11 O 4.859388 6.152174 4.913755 4.004389 5.813824 12 S 5.417096 6.187678 4.384997 5.130705 6.473425 13 O 6.734080 7.285327 5.212901 6.529742 7.804755 14 C 3.726935 5.359413 4.705993 2.579812 4.576575 15 H 4.129513 5.858877 5.352090 2.734860 4.871490 16 H 4.033244 5.828646 5.400513 2.537468 4.744152 17 C 4.310898 4.619478 2.627539 4.724384 5.398371 18 H 4.678037 4.682518 2.541760 5.311514 5.734106 19 H 4.781470 4.770900 2.573152 5.402181 5.848812 11 12 13 14 15 11 O 0.000000 12 S 1.581620 0.000000 13 O 2.815018 1.405381 0.000000 14 C 1.441564 2.790903 4.150478 0.000000 15 H 1.983550 3.391622 4.686761 1.090460 0.000000 16 H 2.061573 3.468724 4.733656 1.091354 1.742403 17 C 2.653991 1.767298 2.672866 3.121541 3.837054 18 H 3.425179 2.399639 2.943340 3.896120 4.751652 19 H 3.408898 2.381326 2.966753 3.906458 4.417875 16 17 18 19 16 H 0.000000 17 C 3.909755 0.000000 18 H 4.493997 1.111432 0.000000 19 H 4.818998 1.109178 1.748492 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 2.981278 -1.098479 -0.007153 2 6 0 1.652987 -1.534248 0.050555 3 6 0 0.573289 -0.613061 0.061919 4 6 0 0.853114 0.743799 0.026137 5 6 0 2.187906 1.181831 -0.058867 6 6 0 3.252632 0.275568 -0.071106 7 1 0 3.795919 -1.818238 -0.012180 8 1 0 1.451736 -2.606427 0.079380 9 1 0 2.404092 2.252985 -0.100377 10 1 0 4.279488 0.630895 -0.126800 11 8 0 -1.489757 1.329457 0.041629 12 16 0 -2.150422 -0.107056 0.003252 13 8 0 -3.406355 -0.726273 -0.116339 14 6 0 -0.135560 1.823664 0.045497 15 1 0 -0.115585 2.436959 0.946925 16 1 0 -0.023380 2.515246 -0.791274 17 6 0 -0.785636 -1.229418 0.034949 18 1 0 -0.811185 -1.908843 -0.844260 19 1 0 -0.885489 -1.913088 0.902647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4573303 0.6663088 0.5280962 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 338.9565505327 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000340 -0.001050 0.005031 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.299389904539E-01 A.U. after 19 cycles NFock= 18 Conv=0.27D-08 -V/T= 0.9991 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 0.008473938 0.002896253 0.000229703 2 6 -0.007947979 0.000182731 -0.000308911 3 6 0.004325074 -0.019493893 0.002167069 4 6 -0.018692333 -0.006467111 0.001214461 5 6 -0.013662382 -0.008445943 -0.002495025 6 6 0.004632240 0.004904423 -0.000332181 7 1 0.000180063 -0.000253174 -0.000123160 8 1 -0.000276513 0.001742300 -0.000279278 9 1 0.000832110 -0.001534192 0.000297713 10 1 0.000586884 0.000198063 0.000191007 11 8 -0.012736529 0.001159173 0.005510654 12 16 0.013212398 0.050625859 -0.007821183 13 8 0.014536612 -0.017799610 0.005323491 14 6 0.022996038 0.015655023 -0.002395835 15 1 -0.005416564 0.003135422 -0.010815925 16 1 0.001842690 0.003673484 0.009500732 17 6 -0.020188538 -0.030312568 0.000398865 18 1 0.004530261 -0.000014025 0.000960833 19 1 0.002772529 0.000147784 -0.001223029 ------------------------------------------------------------------- Cartesian Forces: Max 0.050625859 RMS 0.011243455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035665941 RMS 0.006616561 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.32D-02 DEPred=-4.62D-02 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-01 DXNew= 1.4270D+00 2.1195D+00 Trust test= 9.34D-01 RLast= 7.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01808 0.01820 0.01831 0.02009 0.02019 Eigenvalues --- 0.02120 0.02153 0.02201 0.02285 0.02415 Eigenvalues --- 0.04143 0.05533 0.05620 0.06688 0.07747 Eigenvalues --- 0.08434 0.08934 0.12192 0.12466 0.12534 Eigenvalues --- 0.15994 0.16000 0.16001 0.16047 0.19275 Eigenvalues --- 0.22000 0.22531 0.22802 0.23877 0.24667 Eigenvalues --- 0.24968 0.33645 0.33676 0.33678 0.33686 Eigenvalues --- 0.35491 0.37230 0.37264 0.37355 0.38033 Eigenvalues --- 0.39644 0.40675 0.40941 0.42408 0.43082 Eigenvalues --- 0.45906 0.48426 0.50555 0.54830 0.72733 Eigenvalues --- 1.13384 RFO step: Lambda=-1.28092670D-02 EMin= 1.80759147D-02 Quartic linear search produced a step of 0.12923. Iteration 1 RMS(Cart)= 0.03838777 RMS(Int)= 0.00289165 Iteration 2 RMS(Cart)= 0.00237091 RMS(Int)= 0.00151144 Iteration 3 RMS(Cart)= 0.00000807 RMS(Int)= 0.00151143 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00151143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64398 -0.00837 0.00249 -0.01654 -0.01404 2.62994 R2 2.64948 -0.00019 0.00087 -0.00210 -0.00119 2.64828 R3 2.05426 0.00014 -0.00048 -0.00009 -0.00057 2.05370 R4 2.68212 -0.00364 0.00471 -0.01759 -0.01291 2.66921 R5 2.06223 -0.00164 0.00024 -0.00560 -0.00536 2.05687 R6 2.61893 0.01554 -0.00677 0.02162 0.01464 2.63357 R7 2.82025 0.00308 -0.00954 0.00592 -0.00373 2.81652 R8 2.65959 0.00731 0.00053 0.00159 0.00211 2.66170 R9 2.76699 0.02967 -0.02266 0.06780 0.04515 2.81214 R10 2.64231 -0.00756 0.00303 -0.01603 -0.01297 2.62934 R11 2.06649 -0.00173 0.00085 -0.00706 -0.00620 2.06029 R12 2.05606 -0.00058 -0.00050 -0.00235 -0.00285 2.05322 R13 2.98883 0.00742 0.00530 0.02378 0.02920 3.01803 R14 2.72416 -0.00104 -0.02305 0.00223 -0.02070 2.70346 R15 2.65579 0.01695 -0.00438 0.01927 0.01488 2.67067 R16 3.33971 0.03567 0.01655 0.07127 0.08783 3.42754 R17 2.06067 0.01162 -0.01210 0.02781 0.01571 2.07638 R18 2.06236 0.00869 -0.00915 0.01931 0.01016 2.07252 R19 2.10030 0.00171 -0.00849 0.00143 -0.00706 2.09324 R20 2.09604 0.00174 -0.00849 0.00136 -0.00712 2.08892 A1 2.08387 0.00338 0.00119 0.00596 0.00715 2.09102 A2 2.10066 -0.00198 -0.00152 -0.00601 -0.00754 2.09313 A3 2.09860 -0.00140 0.00033 0.00009 0.00042 2.09902 A4 2.11809 0.00051 -0.00096 -0.00158 -0.00262 2.11547 A5 2.07393 0.00041 -0.00210 0.00542 0.00336 2.07729 A6 2.09113 -0.00092 0.00306 -0.00381 -0.00072 2.09042 A7 2.07332 -0.00077 -0.00239 0.00079 -0.00159 2.07173 A8 2.00919 0.00319 0.00230 0.00244 0.00493 2.01411 A9 2.19905 -0.00240 0.00002 -0.00244 -0.00267 2.19638 A10 2.09183 -0.00437 0.00602 -0.00457 0.00153 2.09335 A11 2.19615 -0.00453 -0.00448 -0.01799 -0.02286 2.17329 A12 1.99506 0.00891 -0.00152 0.02274 0.02147 2.01653 A13 2.11881 -0.00117 -0.00298 -0.00451 -0.00754 2.11127 A14 2.08823 0.00068 0.00427 0.00008 0.00436 2.09259 A15 2.07602 0.00049 -0.00130 0.00455 0.00326 2.07928 A16 2.07993 0.00242 -0.00089 0.00403 0.00315 2.08308 A17 2.10024 -0.00101 0.00113 0.00095 0.00207 2.10232 A18 2.10301 -0.00141 -0.00024 -0.00498 -0.00522 2.09778 A19 2.35158 0.00144 0.00247 0.01033 0.01275 2.36433 A20 2.45837 0.02223 0.03172 0.11442 0.14397 2.60234 A21 1.82740 -0.00249 -0.01460 -0.02087 -0.03526 1.79213 A22 1.99526 -0.01994 -0.01735 -0.09660 -0.11335 1.88191 A23 1.96214 0.00510 0.01223 0.01272 0.02542 1.98756 A24 1.99692 -0.00420 -0.03147 -0.04115 -0.07141 1.92551 A25 1.96904 -0.00032 0.01731 0.01608 0.03413 2.00318 A26 1.78466 0.00167 0.01589 0.03756 0.05633 1.84100 A27 1.88783 -0.00519 -0.03392 -0.05081 -0.08483 1.80300 A28 1.84994 0.00283 0.01377 0.02598 0.04260 1.89254 A29 2.02775 0.00290 0.00420 0.01895 0.02299 2.05074 A30 1.86261 0.00222 0.00163 0.01654 0.02017 1.88278 A31 1.89905 0.00121 0.00224 0.01031 0.01098 1.91004 A32 1.93508 -0.00351 -0.00340 -0.02460 -0.02903 1.90605 A33 1.91341 -0.00296 -0.00327 -0.02062 -0.02347 1.88994 A34 1.81314 0.00000 -0.00170 -0.00160 -0.00404 1.80910 D1 -0.01337 0.00007 -0.00014 0.00399 0.00411 -0.00927 D2 3.11990 0.00018 -0.00008 0.00838 0.00858 3.12848 D3 3.13855 0.00000 -0.00021 -0.00040 -0.00052 3.13803 D4 -0.01136 0.00011 -0.00016 0.00399 0.00396 -0.00740 D5 0.01387 0.00005 0.00041 -0.00014 0.00027 0.01413 D6 -3.13060 0.00013 0.00031 0.00123 0.00140 -3.12920 D7 -3.13804 0.00012 0.00047 0.00421 0.00486 -3.13319 D8 0.00067 0.00020 0.00037 0.00558 0.00599 0.00666 D9 -0.00957 -0.00012 -0.00050 -0.00305 -0.00379 -0.01336 D10 3.07444 0.00009 -0.00184 0.01076 0.00962 3.08406 D11 3.14042 -0.00024 -0.00053 -0.00752 -0.00832 3.13210 D12 -0.05876 -0.00003 -0.00187 0.00629 0.00509 -0.05367 D13 0.03153 -0.00002 0.00093 -0.00171 -0.00072 0.03081 D14 -3.12996 0.00044 0.00206 0.01042 0.01271 -3.11725 D15 -3.04561 -0.00046 0.00238 -0.01735 -0.01594 -3.06155 D16 0.07609 -0.00001 0.00350 -0.00523 -0.00251 0.07358 D17 -3.11317 -0.00041 0.00028 -0.01374 -0.01341 -3.12659 D18 -0.94529 -0.00123 -0.00004 -0.01965 -0.01899 -0.96428 D19 1.00130 0.00040 -0.00021 -0.00876 -0.00842 0.99288 D20 -0.03396 -0.00009 -0.00125 0.00136 0.00116 -0.03280 D21 2.13392 -0.00091 -0.00156 -0.00455 -0.00441 2.12951 D22 -2.20268 0.00071 -0.00173 0.00634 0.00616 -2.19652 D23 -0.03157 0.00013 -0.00066 0.00564 0.00514 -0.02642 D24 3.12737 -0.00006 -0.00032 -0.00256 -0.00274 3.12463 D25 3.12773 -0.00015 -0.00160 -0.00473 -0.00665 3.12107 D26 0.00348 -0.00034 -0.00125 -0.01293 -0.01454 -0.01106 D27 -0.04977 -0.00087 -0.00318 -0.00470 -0.00870 -0.05847 D28 1.97601 0.00204 0.00759 0.02480 0.03157 2.00758 D29 -2.19038 0.00236 0.01910 0.04066 0.05878 -2.13161 D30 3.07289 -0.00055 -0.00200 0.00659 0.00402 3.07691 D31 -1.18451 0.00235 0.00877 0.03609 0.04429 -1.14022 D32 0.93227 0.00267 0.02029 0.05195 0.07150 1.00378 D33 0.00831 -0.00003 -0.00010 -0.00446 -0.00477 0.00354 D34 -3.13041 -0.00011 0.00000 -0.00585 -0.00591 -3.13632 D35 3.13267 0.00016 -0.00040 0.00364 0.00306 3.13574 D36 -0.00604 0.00008 -0.00030 0.00226 0.00192 -0.00412 D37 -3.01611 0.00386 0.00759 0.04199 0.05815 -2.95796 D38 0.04519 -0.00138 0.00083 -0.02188 -0.02243 0.02276 D39 -0.01609 0.00156 0.00068 0.02056 0.02364 0.00755 D40 -2.16589 0.00285 0.02243 0.03954 0.05959 -2.10630 D41 2.16964 0.00086 0.00849 0.01260 0.02202 2.19166 D42 -0.01848 0.00044 -0.00061 0.00855 0.00767 -0.01081 D43 -2.14855 -0.00187 -0.00325 -0.00795 -0.01279 -2.16135 D44 2.14283 0.00181 0.00290 0.01971 0.02015 2.16298 D45 3.06752 -0.00116 -0.00438 -0.02537 -0.02325 3.04427 D46 0.93745 -0.00347 -0.00702 -0.04187 -0.04371 0.89374 D47 -1.05435 0.00021 -0.00087 -0.01422 -0.01076 -1.06511 Item Value Threshold Converged? Maximum Force 0.035666 0.000450 NO RMS Force 0.006617 0.000300 NO Maximum Displacement 0.243982 0.001800 NO RMS Displacement 0.038355 0.001200 NO Predicted change in Energy=-8.008351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344802 -4.121743 -0.290145 2 6 0 0.046107 -4.078208 -0.308024 3 6 0 0.740223 -2.848301 -0.282670 4 6 0 0.004512 -1.665014 -0.255329 5 6 0 -1.402633 -1.712879 -0.215805 6 6 0 -2.078431 -2.928975 -0.234949 7 1 0 -1.857625 -5.079620 -0.313629 8 1 0 0.603288 -5.012733 -0.338536 9 1 0 -1.977034 -0.786959 -0.178410 10 1 0 -3.164411 -2.951102 -0.208931 11 8 0 2.030187 -0.294049 -0.212753 12 16 0 3.173567 -1.408266 -0.169853 13 8 0 4.535364 -1.742256 0.006949 14 6 0 0.600271 -0.301354 -0.256708 15 1 0 0.332494 0.231164 -1.179761 16 1 0 0.318270 0.324224 0.598830 17 6 0 2.225950 -2.953694 -0.228617 18 1 0 2.490917 -3.577216 0.647741 19 1 0 2.584145 -3.547657 -1.089332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391705 0.000000 3 C 2.443162 1.412484 0.000000 4 C 2.803101 2.414127 1.393623 0.000000 5 C 2.410705 2.775271 2.426002 1.408513 0.000000 6 C 1.401412 2.416555 2.820213 2.436527 1.391388 7 H 1.086770 2.151059 3.424699 3.889793 3.398755 8 H 2.142723 1.088448 2.169479 3.401864 3.863653 9 H 3.396025 3.865516 3.412255 2.168737 1.090258 10 H 2.165173 3.404058 3.906683 3.420269 2.153394 11 O 5.103703 4.273816 2.862358 2.446368 3.714476 12 S 5.271915 4.114448 2.829768 3.180588 4.586557 13 O 6.350321 5.070434 3.963623 4.539094 5.942246 14 C 4.287167 3.817638 2.550921 1.488120 2.450653 15 H 4.748951 4.405976 3.233282 2.134862 2.778340 16 H 4.829359 4.503095 3.319639 2.187488 2.788355 17 C 3.757445 2.454089 1.490440 2.568306 3.834892 18 H 3.986086 2.672373 2.112324 3.264087 4.402408 19 H 4.050297 2.708055 2.130693 3.300668 4.474802 6 7 8 9 10 6 C 0.000000 7 H 2.163382 0.000000 8 H 3.397705 2.461949 0.000000 9 H 2.145159 4.296450 4.953874 0.000000 10 H 1.086516 2.499848 4.296822 2.468665 0.000000 11 O 4.880990 6.166600 4.931312 4.037568 5.834705 12 S 5.468115 6.229961 4.430233 5.187947 6.523177 13 O 6.723771 7.218801 5.126070 6.584700 7.797079 14 C 3.752374 5.373670 4.712091 2.623823 4.603941 15 H 4.085548 5.809581 5.317842 2.715363 4.826765 16 H 4.125854 5.896494 5.426141 2.665943 4.848639 17 C 4.304457 4.604604 2.623882 4.728883 5.390397 18 H 4.698756 4.700135 2.568383 5.332040 5.754011 19 H 4.780414 4.762138 2.575643 5.408843 5.846099 11 12 13 14 15 11 O 0.000000 12 S 1.597072 0.000000 13 O 2.901980 1.413258 0.000000 14 C 1.430610 2.802615 4.198889 0.000000 15 H 2.023145 3.432105 4.792367 1.098775 0.000000 16 H 1.992884 3.427115 4.733344 1.096730 1.781081 17 C 2.666887 1.813775 2.618485 3.111034 3.825332 18 H 3.425188 2.416364 2.820896 3.888939 4.743660 19 H 3.414854 2.402052 2.875510 3.894548 4.399727 16 17 18 19 16 H 0.000000 17 C 3.881837 0.000000 18 H 4.465873 1.107696 0.000000 19 H 4.793281 1.105408 1.739824 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 2.970940 -1.119626 -0.004597 2 6 0 1.645703 -1.541028 0.050257 3 6 0 0.581808 -0.611925 0.053086 4 6 0 0.881304 0.748628 0.015898 5 6 0 2.222690 1.171319 -0.061054 6 6 0 3.264555 0.249144 -0.069497 7 1 0 3.773448 -1.852460 -0.002333 8 1 0 1.431911 -2.607609 0.087913 9 1 0 2.455388 2.235502 -0.106114 10 1 0 4.294985 0.589337 -0.124284 11 8 0 -1.485260 1.367996 0.037715 12 16 0 -2.193971 -0.063051 0.015981 13 8 0 -3.371628 -0.831045 -0.127577 14 6 0 -0.133592 1.836609 0.043937 15 1 0 -0.032766 2.428944 0.963871 16 1 0 -0.099224 2.519357 -0.813672 17 6 0 -0.785292 -1.205393 0.037333 18 1 0 -0.851933 -1.882566 -0.836730 19 1 0 -0.901857 -1.883654 0.902378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4084056 0.6620758 0.5232556 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 338.2189412629 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001183 -0.000246 0.001429 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400361425212E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9988 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 0.001083419 0.000217279 0.000020488 2 6 -0.003664187 -0.002156443 -0.000624407 3 6 0.005046388 -0.005960846 0.001957492 4 6 -0.006553947 0.001815360 0.004209343 5 6 -0.003881798 -0.001921038 -0.001555009 6 6 0.000706565 0.000441834 -0.000222232 7 1 -0.000901748 -0.000636292 0.000030309 8 1 0.000691720 -0.000164358 -0.000055995 9 1 0.000712265 0.000245886 0.000163993 10 1 -0.000661610 -0.000522538 0.000090255 11 8 0.000323627 -0.005009110 -0.001202428 12 16 -0.001055048 0.034305095 -0.007754348 13 8 0.009367432 -0.013347444 0.004980332 14 6 0.010380031 0.002396831 -0.000286962 15 1 -0.000155883 0.003845514 -0.005267576 16 1 -0.005351414 0.000554293 0.005410623 17 6 -0.011638181 -0.013972210 0.000504229 18 1 0.003285804 -0.000062613 0.001945065 19 1 0.002266564 -0.000069201 -0.002343175 ------------------------------------------------------------------- Cartesian Forces: Max 0.034305095 RMS 0.006351365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016566265 RMS 0.003497087 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.01D-02 DEPred=-8.01D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 2.4000D+00 9.2699D-01 Trust test= 1.26D+00 RLast= 3.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01795 0.01819 0.01830 0.02010 0.02019 Eigenvalues --- 0.02120 0.02152 0.02200 0.02285 0.02399 Eigenvalues --- 0.04085 0.05040 0.05646 0.06644 0.07832 Eigenvalues --- 0.08320 0.08790 0.12401 0.12581 0.13011 Eigenvalues --- 0.15992 0.16000 0.16001 0.16045 0.16467 Eigenvalues --- 0.22000 0.22432 0.22833 0.23892 0.24541 Eigenvalues --- 0.25071 0.33641 0.33666 0.33684 0.33705 Eigenvalues --- 0.34867 0.37094 0.37230 0.37286 0.38054 Eigenvalues --- 0.39570 0.40179 0.40887 0.41780 0.42441 Eigenvalues --- 0.46395 0.48453 0.49895 0.53140 0.68048 Eigenvalues --- 1.12876 RFO step: Lambda=-4.13961875D-03 EMin= 1.79523995D-02 Quartic linear search produced a step of 0.63990. Iteration 1 RMS(Cart)= 0.03527606 RMS(Int)= 0.00525609 Iteration 2 RMS(Cart)= 0.00376427 RMS(Int)= 0.00382538 Iteration 3 RMS(Cart)= 0.00008571 RMS(Int)= 0.00382485 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00382485 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00382485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62994 -0.00012 -0.00899 0.00693 -0.00206 2.62788 R2 2.64828 0.00060 -0.00076 0.00232 0.00155 2.64983 R3 2.05370 0.00099 -0.00036 0.00440 0.00404 2.05774 R4 2.66921 0.00322 -0.00826 0.01404 0.00577 2.67498 R5 2.05687 0.00050 -0.00343 0.00417 0.00074 2.05761 R6 2.63357 0.00712 0.00937 0.00618 0.01594 2.64951 R7 2.81652 0.00039 -0.00239 -0.00444 -0.00674 2.80978 R8 2.66170 0.00310 0.00135 -0.00098 0.00037 2.66207 R9 2.81214 0.00946 0.02889 -0.00013 0.02932 2.84146 R10 2.62934 0.00060 -0.00830 0.00769 -0.00061 2.62873 R11 2.06029 -0.00016 -0.00397 0.00082 -0.00315 2.05714 R12 2.05322 0.00067 -0.00182 0.00372 0.00190 2.05512 R13 3.01803 -0.00268 0.01869 -0.00426 0.01405 3.03208 R14 2.70346 0.00194 -0.01325 0.00086 -0.01247 2.69099 R15 2.67067 0.01280 0.00952 0.02634 0.03586 2.70653 R16 3.42754 0.01657 0.05620 0.01613 0.07189 3.49943 R17 2.07638 0.00633 0.01005 0.01111 0.02116 2.09755 R18 2.07252 0.00591 0.00650 0.01369 0.02019 2.09271 R19 2.09324 0.00236 -0.00452 0.00627 0.00176 2.09500 R20 2.08892 0.00260 -0.00456 0.00724 0.00268 2.09160 A1 2.09102 0.00060 0.00457 -0.00303 0.00157 2.09259 A2 2.09313 0.00021 -0.00482 0.00695 0.00210 2.09523 A3 2.09902 -0.00081 0.00027 -0.00390 -0.00366 2.09536 A4 2.11547 0.00018 -0.00168 0.00074 -0.00091 2.11457 A5 2.07729 0.00044 0.00215 0.00303 0.00516 2.08245 A6 2.09042 -0.00061 -0.00046 -0.00377 -0.00425 2.08617 A7 2.07173 -0.00041 -0.00102 -0.00072 -0.00183 2.06991 A8 2.01411 0.00284 0.00315 0.00962 0.01253 2.02664 A9 2.19638 -0.00240 -0.00171 -0.00800 -0.00983 2.18656 A10 2.09335 -0.00194 0.00098 -0.00204 -0.00117 2.09218 A11 2.17329 -0.00091 -0.01463 0.00220 -0.01237 2.16091 A12 2.01653 0.00285 0.01374 -0.00010 0.01349 2.03002 A13 2.11127 0.00046 -0.00482 0.00392 -0.00088 2.11039 A14 2.09259 -0.00099 0.00279 -0.01026 -0.00751 2.08509 A15 2.07928 0.00052 0.00209 0.00638 0.00843 2.08771 A16 2.08308 0.00111 0.00202 0.00142 0.00347 2.08655 A17 2.10232 -0.00108 0.00133 -0.00590 -0.00459 2.09772 A18 2.09778 -0.00004 -0.00334 0.00449 0.00113 2.09891 A19 2.36433 0.00015 0.00816 -0.00214 0.00467 2.36900 A20 2.60234 0.01370 0.09213 0.05985 0.14164 2.74397 A21 1.79213 -0.00036 -0.02256 -0.00300 -0.02408 1.76806 A22 1.88191 -0.01373 -0.07253 -0.06451 -0.13171 1.75021 A23 1.98756 0.00242 0.01627 0.00575 0.02195 2.00951 A24 1.92551 0.00182 -0.04569 0.01928 -0.02513 1.90039 A25 2.00318 -0.00571 0.02184 -0.05219 -0.03144 1.97173 A26 1.84100 -0.00221 0.03605 -0.02703 0.01080 1.85180 A27 1.80300 0.00297 -0.05428 0.05283 -0.00190 1.80110 A28 1.89254 0.00093 0.02726 0.00380 0.03142 1.92396 A29 2.05074 0.00115 0.01471 0.00665 0.02038 2.07112 A30 1.88278 0.00221 0.01290 0.01529 0.03305 1.91583 A31 1.91004 0.00075 0.00703 0.00793 0.01111 1.92115 A32 1.90605 -0.00245 -0.01858 -0.01810 -0.03931 1.86674 A33 1.88994 -0.00205 -0.01502 -0.01730 -0.03000 1.85994 A34 1.80910 0.00030 -0.00258 0.00556 0.00143 1.81053 D1 -0.00927 0.00020 0.00263 0.00438 0.00755 -0.00171 D2 3.12848 0.00039 0.00549 0.00662 0.01248 3.14097 D3 3.13803 0.00001 -0.00033 0.00179 0.00176 3.13979 D4 -0.00740 0.00021 0.00253 0.00402 0.00669 -0.00071 D5 0.01413 -0.00014 0.00017 -0.00448 -0.00411 0.01003 D6 -3.12920 -0.00008 0.00089 -0.00282 -0.00215 -3.13136 D7 -3.13319 0.00005 0.00311 -0.00184 0.00171 -3.13148 D8 0.00666 0.00011 0.00383 -0.00018 0.00366 0.01032 D9 -0.01336 0.00007 -0.00243 0.00294 -0.00052 -0.01388 D10 3.08406 0.00085 0.00615 0.02338 0.03066 3.11472 D11 3.13210 -0.00013 -0.00532 0.00067 -0.00548 3.12662 D12 -0.05367 0.00065 0.00326 0.02111 0.02570 -0.02797 D13 0.03081 -0.00040 -0.00046 -0.01004 -0.00973 0.02109 D14 -3.11725 0.00007 0.00814 0.00074 0.01040 -3.10685 D15 -3.06155 -0.00143 -0.01020 -0.03333 -0.04466 -3.10621 D16 0.07358 -0.00095 -0.00160 -0.02255 -0.02454 0.04904 D17 -3.12659 -0.00084 -0.00858 -0.01967 -0.02679 3.12981 D18 -0.96428 -0.00143 -0.01215 -0.02625 -0.03629 -1.00057 D19 0.99288 0.00042 -0.00539 -0.00802 -0.01118 0.98171 D20 -0.03280 0.00008 0.00075 0.00271 0.00704 -0.02576 D21 2.12951 -0.00051 -0.00282 -0.00387 -0.00247 2.12704 D22 -2.19652 0.00134 0.00394 0.01436 0.02265 -2.17387 D23 -0.02642 0.00044 0.00329 0.01001 0.01324 -0.01318 D24 3.12463 0.00016 -0.00175 0.00490 0.00332 3.12795 D25 3.12107 0.00001 -0.00426 0.00015 -0.00532 3.11575 D26 -0.01106 -0.00026 -0.00930 -0.00496 -0.01524 -0.02630 D27 -0.05847 0.00003 -0.00557 0.01411 0.00588 -0.05258 D28 2.00758 0.00008 0.02020 -0.00306 0.01614 2.02372 D29 -2.13161 -0.00147 0.03761 -0.02138 0.01579 -2.11581 D30 3.07691 0.00047 0.00257 0.02446 0.02531 3.10222 D31 -1.14022 0.00052 0.02834 0.00729 0.03556 -1.10466 D32 1.00378 -0.00103 0.04575 -0.01103 0.03522 1.03899 D33 0.00354 -0.00013 -0.00305 -0.00264 -0.00617 -0.00263 D34 -3.13632 -0.00020 -0.00378 -0.00429 -0.00812 3.13875 D35 3.13574 0.00014 0.00196 0.00234 0.00368 3.13942 D36 -0.00412 0.00007 0.00123 0.00069 0.00173 -0.00238 D37 -2.95796 0.00461 0.03721 0.06946 0.12477 -2.83319 D38 0.02276 -0.00228 -0.01435 -0.03088 -0.04502 -0.02225 D39 0.00755 0.00181 0.01513 0.01691 0.03553 0.04308 D40 -2.10630 -0.00037 0.03813 0.00804 0.04626 -2.06004 D41 2.19166 -0.00176 0.01409 -0.00737 0.00796 2.19961 D42 -0.01081 0.00113 0.00491 0.01873 0.02039 0.00958 D43 -2.16135 -0.00066 -0.00819 0.00832 -0.00599 -2.16734 D44 2.16298 0.00127 0.01290 0.01970 0.02483 2.18781 D45 3.04427 -0.00018 -0.01488 -0.02442 -0.02122 3.02306 D46 0.89374 -0.00197 -0.02797 -0.03483 -0.04761 0.84614 D47 -1.06511 -0.00005 -0.00689 -0.02345 -0.01679 -1.08190 Item Value Threshold Converged? Maximum Force 0.016566 0.000450 NO RMS Force 0.003497 0.000300 NO Maximum Displacement 0.267830 0.001800 NO RMS Displacement 0.036782 0.001200 NO Predicted change in Energy=-4.189980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346070 -4.127340 -0.287877 2 6 0 0.043831 -4.082874 -0.290164 3 6 0 0.737146 -2.849197 -0.256895 4 6 0 -0.007354 -1.661281 -0.238345 5 6 0 -1.414974 -1.715511 -0.227195 6 6 0 -2.083427 -2.935229 -0.250049 7 1 0 -1.860953 -5.086429 -0.315502 8 1 0 0.606973 -5.014328 -0.319093 9 1 0 -1.986353 -0.789328 -0.199880 10 1 0 -3.170489 -2.964689 -0.238475 11 8 0 2.029929 -0.262623 -0.206711 12 16 0 3.199611 -1.360927 -0.201947 13 8 0 4.519085 -1.883986 -0.010391 14 6 0 0.606706 -0.288770 -0.246247 15 1 0 0.315223 0.229815 -1.183343 16 1 0 0.318169 0.318880 0.633453 17 6 0 2.221355 -2.933064 -0.227176 18 1 0 2.545728 -3.529811 0.649025 19 1 0 2.586224 -3.517946 -1.093117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390614 0.000000 3 C 2.444258 1.415540 0.000000 4 C 2.806432 2.422688 1.402059 0.000000 5 C 2.413576 2.781454 2.432642 1.408708 0.000000 6 C 1.402232 2.417421 2.821893 2.435808 1.391066 7 H 1.088907 2.153130 3.429105 3.895307 3.401439 8 H 2.145251 1.088841 2.169933 3.409816 3.870261 9 H 3.400005 3.870044 3.415224 2.162919 1.088593 10 H 2.163956 3.403654 3.909385 3.421154 2.154624 11 O 5.132251 4.306492 2.892088 2.471390 3.738805 12 S 5.321996 4.168420 2.877794 3.221205 4.628257 13 O 6.285673 4.994125 3.910941 4.537644 5.940408 14 C 4.306935 3.835881 2.563769 1.503635 2.474499 15 H 4.748321 4.412562 3.242936 2.138533 2.773462 16 H 4.836053 4.505970 3.317374 2.187929 2.807711 17 C 3.762513 2.463259 1.486874 2.566068 3.834753 18 H 4.047335 2.729000 2.134220 3.285888 4.443716 19 H 4.059890 2.725369 2.136722 3.302195 4.473050 6 7 8 9 10 6 C 0.000000 7 H 2.163663 0.000000 8 H 3.400835 2.468982 0.000000 9 H 2.148682 4.300485 4.958849 0.000000 10 H 1.087523 2.494514 4.298459 2.477067 0.000000 11 O 4.905548 6.198379 4.961465 4.050677 5.860590 12 S 5.512824 6.285027 4.481387 5.217370 6.568985 13 O 6.689971 7.145182 5.019856 6.599614 7.768493 14 C 3.773669 5.395523 4.726120 2.641338 4.629018 15 H 4.079469 5.809590 5.322883 2.702426 4.821599 16 H 4.139742 5.904782 5.425298 2.689496 4.869580 17 C 4.304844 4.616278 2.635591 4.722410 5.391949 18 H 4.752992 4.772024 2.626749 5.363827 5.812242 19 H 4.780791 4.779352 2.599174 5.399230 5.846046 11 12 13 14 15 11 O 0.000000 12 S 1.604509 0.000000 13 O 2.977122 1.432235 0.000000 14 C 1.424012 2.806178 4.231672 0.000000 15 H 2.033844 3.437046 4.849373 1.109974 0.000000 16 H 1.993526 3.438365 4.786945 1.107413 1.818980 17 C 2.677371 1.851819 2.535177 3.098345 3.814629 18 H 3.416555 2.419871 2.652868 3.881451 4.739990 19 H 3.419402 2.413122 2.752830 3.881141 4.383070 16 17 18 19 16 H 0.000000 17 C 3.864963 0.000000 18 H 4.446873 1.108626 0.000000 19 H 4.779785 1.106829 1.742652 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 2.970621 -1.136017 0.001287 2 6 0 1.643829 -1.550956 0.036721 3 6 0 0.582916 -0.613879 0.026541 4 6 0 0.894869 0.752711 -0.003212 5 6 0 2.241385 1.164230 -0.047978 6 6 0 3.273985 0.232135 -0.047547 7 1 0 3.772673 -1.872446 0.011531 8 1 0 1.419045 -2.615691 0.073941 9 1 0 2.475717 2.226699 -0.083809 10 1 0 4.309704 0.561661 -0.085014 11 8 0 -1.489102 1.403763 0.020955 12 16 0 -2.232496 -0.018041 0.037952 13 8 0 -3.310917 -0.946323 -0.125134 14 6 0 -0.135863 1.847069 0.026641 15 1 0 -0.008522 2.435167 0.959361 16 1 0 -0.084430 2.513439 -0.856347 17 6 0 -0.791500 -1.181108 0.031518 18 1 0 -0.922730 -1.853673 -0.839968 19 1 0 -0.922814 -1.851108 0.902682 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3534202 0.6607536 0.5197491 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5353331686 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001411 0.000106 0.000282 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.445888932753E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407733 0.000379139 -0.000147050 2 6 0.000069600 0.001306316 -0.000112284 3 6 -0.000029522 -0.000723137 0.000603184 4 6 0.002700109 0.000943794 0.002244697 5 6 0.000383012 -0.000640997 -0.000100384 6 6 0.000295544 -0.000505429 0.000063082 7 1 -0.000194119 0.000166271 0.000115806 8 1 0.000426923 0.000026631 0.000220870 9 1 -0.000368313 0.000474830 -0.000078682 10 1 -0.000216829 -0.000207871 -0.000085410 11 8 0.006741887 -0.006084807 -0.002739343 12 16 -0.002449217 0.012995444 -0.005896752 13 8 -0.000018161 -0.002217584 0.003850711 14 6 -0.000462494 -0.004323122 0.001903576 15 1 0.002352856 0.002549577 0.000663729 16 1 -0.003943543 -0.000638839 -0.000093224 17 6 -0.006125123 -0.003635567 0.000016882 18 1 0.000495145 0.000069655 0.000890998 19 1 0.000749978 0.000065696 -0.001320407 ------------------------------------------------------------------- Cartesian Forces: Max 0.012995444 RMS 0.002785595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008174494 RMS 0.001392357 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -4.55D-03 DEPred=-4.19D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 2.4000D+00 9.0927D-01 Trust test= 1.09D+00 RLast= 3.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01797 0.01819 0.01827 0.02011 0.02021 Eigenvalues --- 0.02122 0.02153 0.02200 0.02285 0.02387 Eigenvalues --- 0.03991 0.04614 0.05662 0.06563 0.08013 Eigenvalues --- 0.08206 0.10134 0.12520 0.12611 0.13344 Eigenvalues --- 0.14730 0.16000 0.16006 0.16029 0.16055 Eigenvalues --- 0.22001 0.22464 0.22887 0.23927 0.24518 Eigenvalues --- 0.25032 0.33645 0.33677 0.33685 0.33690 Eigenvalues --- 0.34882 0.37051 0.37234 0.37304 0.37823 Eigenvalues --- 0.39857 0.40360 0.40884 0.41839 0.42568 Eigenvalues --- 0.46428 0.48473 0.50869 0.53451 0.67104 Eigenvalues --- 1.12853 RFO step: Lambda=-7.55795586D-04 EMin= 1.79735582D-02 Quartic linear search produced a step of 0.16254. Iteration 1 RMS(Cart)= 0.01235284 RMS(Int)= 0.00081316 Iteration 2 RMS(Cart)= 0.00038474 RMS(Int)= 0.00076565 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00076565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62788 0.00016 -0.00034 -0.00125 -0.00158 2.62630 R2 2.64983 -0.00086 0.00025 -0.00255 -0.00230 2.64754 R3 2.05774 -0.00006 0.00066 -0.00074 -0.00008 2.05766 R4 2.67498 -0.00116 0.00094 -0.00518 -0.00424 2.67074 R5 2.05761 0.00019 0.00012 -0.00013 -0.00001 2.05760 R6 2.64951 -0.00200 0.00259 -0.00432 -0.00164 2.64786 R7 2.80978 -0.00238 -0.00110 -0.00457 -0.00564 2.80414 R8 2.66207 0.00036 0.00006 0.00186 0.00192 2.66399 R9 2.84146 -0.00188 0.00477 -0.00282 0.00205 2.84351 R10 2.62873 0.00015 -0.00010 -0.00118 -0.00128 2.62745 R11 2.05714 0.00060 -0.00051 0.00159 0.00108 2.05823 R12 2.05512 0.00022 0.00031 0.00017 0.00048 2.05560 R13 3.03208 -0.00817 0.00228 -0.00775 -0.00553 3.02655 R14 2.69099 0.00161 -0.00203 0.00232 0.00027 2.69126 R15 2.70653 0.00131 0.00583 0.00127 0.00710 2.71363 R16 3.49943 0.00491 0.01169 0.00215 0.01374 3.51317 R17 2.09755 0.00001 0.00344 0.00020 0.00364 2.10119 R18 2.09271 0.00060 0.00328 0.00152 0.00480 2.09751 R19 2.09500 0.00081 0.00029 0.00228 0.00256 2.09756 R20 2.09160 0.00125 0.00044 0.00345 0.00389 2.09549 A1 2.09259 -0.00027 0.00026 -0.00029 -0.00003 2.09256 A2 2.09523 0.00039 0.00034 0.00120 0.00154 2.09677 A3 2.09536 -0.00013 -0.00059 -0.00091 -0.00150 2.09386 A4 2.11457 0.00016 -0.00015 0.00071 0.00056 2.11513 A5 2.08245 0.00032 0.00084 0.00208 0.00291 2.08536 A6 2.08617 -0.00047 -0.00069 -0.00278 -0.00347 2.08270 A7 2.06991 0.00061 -0.00030 0.00184 0.00152 2.07142 A8 2.02664 0.00070 0.00204 0.00158 0.00359 2.03023 A9 2.18656 -0.00130 -0.00160 -0.00344 -0.00507 2.18149 A10 2.09218 -0.00039 -0.00019 -0.00182 -0.00204 2.09014 A11 2.16091 0.00057 -0.00201 0.00087 -0.00111 2.15980 A12 2.03002 -0.00018 0.00219 0.00098 0.00315 2.03317 A13 2.11039 0.00015 -0.00014 0.00041 0.00026 2.11065 A14 2.08509 -0.00001 -0.00122 0.00135 0.00013 2.08522 A15 2.08771 -0.00014 0.00137 -0.00176 -0.00039 2.08732 A16 2.08655 -0.00025 0.00056 -0.00069 -0.00013 2.08642 A17 2.09772 -0.00008 -0.00075 -0.00042 -0.00117 2.09656 A18 2.09891 0.00033 0.00018 0.00111 0.00129 2.10021 A19 2.36900 -0.00011 0.00076 -0.00165 -0.00116 2.36784 A20 2.74397 0.00135 0.02302 -0.00039 0.01983 2.76380 A21 1.76806 -0.00033 -0.00391 -0.00188 -0.00551 1.76255 A22 1.75021 -0.00153 -0.02141 -0.00569 -0.02599 1.72422 A23 2.00951 0.00093 0.00357 0.00239 0.00590 2.01541 A24 1.90039 0.00335 -0.00408 0.02145 0.01764 1.91802 A25 1.97173 -0.00349 -0.00511 -0.01654 -0.02188 1.94985 A26 1.85180 -0.00302 0.00176 -0.02019 -0.01824 1.83356 A27 1.80110 0.00300 -0.00031 0.02215 0.02181 1.82291 A28 1.92396 -0.00096 0.00511 -0.01097 -0.00583 1.91813 A29 2.07112 0.00025 0.00331 0.00402 0.00710 2.07822 A30 1.91583 0.00026 0.00537 -0.00124 0.00506 1.92088 A31 1.92115 0.00030 0.00181 0.00260 0.00368 1.92483 A32 1.86674 -0.00042 -0.00639 -0.00334 -0.01022 1.85652 A33 1.85994 -0.00075 -0.00488 -0.00529 -0.00965 1.85029 A34 1.81053 0.00035 0.00023 0.00305 0.00303 1.81356 D1 -0.00171 0.00006 0.00123 -0.00070 0.00063 -0.00108 D2 3.14097 0.00013 0.00203 -0.00269 -0.00060 3.14036 D3 3.13979 0.00000 0.00029 0.00079 0.00114 3.14093 D4 -0.00071 0.00006 0.00109 -0.00120 -0.00009 -0.00081 D5 0.01003 -0.00015 -0.00067 -0.00351 -0.00413 0.00589 D6 -3.13136 -0.00012 -0.00035 -0.00287 -0.00326 -3.13462 D7 -3.13148 -0.00009 0.00028 -0.00500 -0.00464 -3.13612 D8 0.01032 -0.00005 0.00059 -0.00436 -0.00377 0.00655 D9 -0.01388 0.00019 -0.00008 0.00658 0.00629 -0.00759 D10 3.11472 0.00053 0.00498 0.00500 0.01019 3.12490 D11 3.12662 0.00012 -0.00089 0.00858 0.00753 3.13415 D12 -0.02797 0.00047 0.00418 0.00700 0.01142 -0.01654 D13 0.02109 -0.00037 -0.00158 -0.00831 -0.00971 0.01138 D14 -3.10685 -0.00027 0.00169 -0.01116 -0.00912 -3.11597 D15 -3.10621 -0.00077 -0.00726 -0.00662 -0.01405 -3.12026 D16 0.04904 -0.00067 -0.00399 -0.00947 -0.01346 0.03558 D17 3.12981 -0.00037 -0.00435 0.00072 -0.00328 3.12653 D18 -1.00057 -0.00052 -0.00590 -0.00185 -0.00732 -1.00790 D19 0.98171 0.00020 -0.00182 0.00256 0.00121 0.98292 D20 -0.02576 0.00002 0.00114 -0.00093 0.00095 -0.02481 D21 2.12704 -0.00013 -0.00040 -0.00349 -0.00309 2.12395 D22 -2.17387 0.00059 0.00368 0.00091 0.00545 -2.16842 D23 -0.01318 0.00029 0.00215 0.00429 0.00641 -0.00677 D24 3.12795 0.00019 0.00054 0.00524 0.00580 3.13375 D25 3.11575 0.00021 -0.00087 0.00694 0.00583 3.12159 D26 -0.02630 0.00010 -0.00248 0.00789 0.00522 -0.02108 D27 -0.05258 0.00037 0.00096 0.01048 0.01091 -0.04168 D28 2.02372 -0.00046 0.00262 0.00171 0.00422 2.02794 D29 -2.11581 -0.00164 0.00257 -0.00806 -0.00554 -2.12135 D30 3.10222 0.00047 0.00411 0.00774 0.01151 3.11374 D31 -1.10466 -0.00036 0.00578 -0.00103 0.00483 -1.09983 D32 1.03899 -0.00154 0.00572 -0.01080 -0.00493 1.03406 D33 -0.00263 -0.00003 -0.00100 0.00173 0.00064 -0.00200 D34 3.13875 -0.00006 -0.00132 0.00109 -0.00023 3.13852 D35 3.13942 0.00008 0.00060 0.00078 0.00125 3.14067 D36 -0.00238 0.00004 0.00028 0.00014 0.00038 -0.00200 D37 -2.83319 0.00347 0.02028 0.05596 0.07955 -2.75364 D38 -0.02225 -0.00112 -0.00732 -0.00723 -0.01434 -0.03659 D39 0.04308 0.00069 0.00578 -0.00087 0.00546 0.04854 D40 -2.06004 -0.00195 0.00752 -0.01498 -0.00729 -2.06733 D41 2.19961 -0.00098 0.00129 -0.00427 -0.00270 2.19692 D42 0.00958 0.00072 0.00331 0.00778 0.01038 0.01997 D43 -2.16734 0.00054 -0.00097 0.00939 0.00716 -2.16018 D44 2.18781 0.00065 0.00404 0.00968 0.01219 2.20000 D45 3.02306 -0.00055 -0.00345 -0.01593 -0.01585 3.00721 D46 0.84614 -0.00073 -0.00774 -0.01432 -0.01908 0.82706 D47 -1.08190 -0.00062 -0.00273 -0.01402 -0.01404 -1.09594 Item Value Threshold Converged? Maximum Force 0.008174 0.000450 NO RMS Force 0.001392 0.000300 NO Maximum Displacement 0.054954 0.001800 NO RMS Displacement 0.012606 0.001200 NO Predicted change in Energy=-4.983130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345589 -4.127830 -0.283294 2 6 0 0.043441 -4.082256 -0.281785 3 6 0 0.735248 -2.850169 -0.254117 4 6 0 -0.007410 -1.662102 -0.237273 5 6 0 -1.416040 -1.717510 -0.234201 6 6 0 -2.083339 -2.937112 -0.255744 7 1 0 -1.861066 -5.086694 -0.305439 8 1 0 0.610129 -5.011781 -0.302131 9 1 0 -1.988745 -0.791297 -0.213653 10 1 0 -3.170647 -2.968574 -0.250266 11 8 0 2.033794 -0.259119 -0.206869 12 16 0 3.204038 -1.352462 -0.220683 13 8 0 4.509431 -1.913066 -0.011550 14 6 0 0.610350 -0.290041 -0.239594 15 1 0 0.331095 0.249069 -1.171099 16 1 0 0.300099 0.301588 0.646814 17 6 0 2.216954 -2.927812 -0.233114 18 1 0 2.554954 -3.515731 0.645619 19 1 0 2.583663 -3.511739 -1.101550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389778 0.000000 3 C 2.441956 1.413295 0.000000 4 C 2.805825 2.421098 1.401189 0.000000 5 C 2.411849 2.779276 2.431327 1.409722 0.000000 6 C 1.401016 2.415622 2.819928 2.436283 1.390389 7 H 1.088865 2.153277 3.427174 3.894678 3.399195 8 H 2.146289 1.088837 2.165762 3.406745 3.868100 9 H 3.398669 3.868440 3.414781 2.164381 1.089166 10 H 2.162360 3.401711 3.907691 3.422441 2.155009 11 O 5.137411 4.310858 2.898619 2.477054 3.745531 12 S 5.329699 4.176708 2.887762 3.226384 4.634497 13 O 6.265802 4.972271 3.896339 4.529435 5.932876 14 C 4.307694 3.834588 2.563214 1.504720 2.478699 15 H 4.770399 4.431027 3.257218 2.153877 2.792434 16 H 4.815925 4.488459 3.306752 2.175374 2.792503 17 C 3.759558 2.461559 1.483888 2.559265 3.829292 18 H 4.056079 2.736555 2.136312 3.283466 4.447075 19 H 4.060558 2.729511 2.138329 3.298756 4.468688 6 7 8 9 10 6 C 0.000000 7 H 2.161615 0.000000 8 H 3.400173 2.472333 0.000000 9 H 2.148310 4.298274 4.957263 0.000000 10 H 1.087776 2.490879 4.297866 2.477653 0.000000 11 O 4.911702 6.203638 4.962226 4.057595 5.867642 12 S 5.519847 6.293406 4.486158 5.223021 6.576420 13 O 6.676295 7.123308 4.989091 6.597386 7.755944 14 C 3.776666 5.396305 4.722154 2.647116 4.633637 15 H 4.101111 5.833121 5.339429 2.716748 4.843898 16 H 4.121234 5.883112 5.406340 2.678359 4.852297 17 C 4.300363 4.614786 2.632409 4.717307 5.387783 18 H 4.760359 4.782643 2.630350 5.367130 5.821039 19 H 4.777708 4.782248 2.604618 5.394078 5.842242 11 12 13 14 15 11 O 0.000000 12 S 1.601580 0.000000 13 O 2.983701 1.435989 0.000000 14 C 1.424156 2.802912 4.229545 0.000000 15 H 2.021677 3.423740 4.845397 1.111901 0.000000 16 H 2.012179 3.452723 4.801730 1.109955 1.818936 17 C 2.675099 1.859091 2.516793 3.088536 3.811674 18 H 3.406444 2.418992 2.611586 3.869130 4.734948 19 H 3.417944 2.413145 2.729915 3.875083 4.384355 16 17 18 19 16 H 0.000000 17 C 3.857154 0.000000 18 H 4.433542 1.109984 0.000000 19 H 4.776285 1.108885 1.747409 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 2.969755 -1.136656 0.000277 2 6 0 1.643181 -1.549946 0.029846 3 6 0 0.584571 -0.613628 0.022364 4 6 0 0.895135 0.752408 -0.006380 5 6 0 2.243345 1.162831 -0.041004 6 6 0 3.274576 0.230232 -0.039051 7 1 0 3.771986 -1.872866 0.007222 8 1 0 1.413915 -2.613968 0.059180 9 1 0 2.479376 2.225700 -0.070687 10 1 0 4.311462 0.557701 -0.068838 11 8 0 -1.493824 1.406816 0.014086 12 16 0 -2.239317 -0.010235 0.049681 13 8 0 -3.292404 -0.969332 -0.132538 14 6 0 -0.138873 1.845364 0.015016 15 1 0 -0.031537 2.449678 0.942166 16 1 0 -0.060042 2.502851 -0.875769 17 6 0 -0.789468 -1.173812 0.034026 18 1 0 -0.935061 -1.843332 -0.839248 19 1 0 -0.924539 -1.842636 0.908129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3485984 0.6612863 0.5198801 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5736484289 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000431 0.000148 -0.000314 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.453022329554E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000757807 -0.000844058 -0.000100095 2 6 0.000380723 -0.000499745 -0.000019311 3 6 0.000488507 0.000999381 0.000442785 4 6 0.001819468 0.002249942 0.000499879 5 6 0.001379964 0.000855630 0.000067111 6 6 -0.000669727 -0.000022530 0.000129357 7 1 -0.000086237 -0.000040664 0.000044045 8 1 0.000195168 -0.000339900 0.000097213 9 1 -0.000119747 0.000272899 -0.000075559 10 1 -0.000174037 -0.000033307 -0.000088528 11 8 0.005752609 -0.004802661 -0.001329795 12 16 -0.001982461 0.007433747 -0.006196100 13 8 -0.000913817 0.000478038 0.004190489 14 6 -0.002216223 -0.003748564 0.002252939 15 1 0.001163784 0.000942097 0.001336206 16 1 -0.001297220 -0.000468785 -0.000931579 17 6 -0.003029390 -0.002833785 -0.000151665 18 1 -0.000030561 0.000076380 0.000192412 19 1 0.000097003 0.000325886 -0.000359804 ------------------------------------------------------------------- Cartesian Forces: Max 0.007433747 RMS 0.002041891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007076281 RMS 0.001072713 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -7.13D-04 DEPred=-4.98D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.4000D+00 3.3988D-01 Trust test= 1.43D+00 RLast= 1.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01641 0.01818 0.01827 0.02011 0.02019 Eigenvalues --- 0.02123 0.02154 0.02198 0.02258 0.02292 Eigenvalues --- 0.02522 0.04402 0.05621 0.06517 0.07999 Eigenvalues --- 0.08160 0.10137 0.12296 0.12604 0.12829 Eigenvalues --- 0.16000 0.16001 0.16023 0.16049 0.18684 Eigenvalues --- 0.22001 0.22683 0.22837 0.23904 0.24693 Eigenvalues --- 0.24962 0.33643 0.33677 0.33685 0.33691 Eigenvalues --- 0.35274 0.37232 0.37241 0.37289 0.38147 Eigenvalues --- 0.39888 0.40445 0.41057 0.42398 0.44129 Eigenvalues --- 0.46316 0.48484 0.51931 0.53416 0.66555 Eigenvalues --- 1.04693 RFO step: Lambda=-6.13910354D-04 EMin= 1.64127183D-02 Quartic linear search produced a step of 0.87911. Iteration 1 RMS(Cart)= 0.01647811 RMS(Int)= 0.00068232 Iteration 2 RMS(Cart)= 0.00048234 RMS(Int)= 0.00054043 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00054042 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62630 0.00109 -0.00139 0.00251 0.00114 2.62744 R2 2.64754 0.00077 -0.00202 0.00364 0.00165 2.64918 R3 2.05766 0.00008 -0.00007 0.00049 0.00042 2.05808 R4 2.67074 0.00110 -0.00373 0.00484 0.00111 2.67185 R5 2.05760 0.00039 -0.00001 0.00145 0.00145 2.05905 R6 2.64786 -0.00083 -0.00145 0.00143 -0.00024 2.64762 R7 2.80414 -0.00100 -0.00496 -0.00036 -0.00534 2.79880 R8 2.66399 -0.00067 0.00169 -0.00176 -0.00009 2.66390 R9 2.84351 -0.00328 0.00180 -0.00687 -0.00526 2.83824 R10 2.62745 0.00100 -0.00112 0.00195 0.00083 2.62829 R11 2.05823 0.00029 0.00095 0.00056 0.00152 2.05974 R12 2.05560 0.00017 0.00042 0.00058 0.00101 2.05660 R13 3.02655 -0.00708 -0.00487 -0.00895 -0.01364 3.01290 R14 2.69126 0.00080 0.00024 0.00138 0.00163 2.69289 R15 2.71363 -0.00041 0.00624 0.00051 0.00675 2.72037 R16 3.51317 0.00339 0.01208 0.00363 0.01589 3.52906 R17 2.10119 -0.00095 0.00320 -0.00153 0.00167 2.10286 R18 2.09751 -0.00063 0.00422 -0.00111 0.00311 2.10062 R19 2.09756 0.00010 0.00225 0.00070 0.00296 2.10052 R20 2.09549 0.00014 0.00342 0.00054 0.00395 2.09944 A1 2.09256 -0.00042 -0.00003 -0.00094 -0.00098 2.09158 A2 2.09677 0.00027 0.00135 0.00053 0.00189 2.09866 A3 2.09386 0.00015 -0.00132 0.00041 -0.00091 2.09295 A4 2.11513 -0.00029 0.00049 -0.00115 -0.00070 2.11442 A5 2.08536 0.00014 0.00256 0.00011 0.00269 2.08805 A6 2.08270 0.00016 -0.00305 0.00105 -0.00199 2.08071 A7 2.07142 0.00033 0.00133 0.00052 0.00183 2.07326 A8 2.03023 0.00071 0.00316 0.00337 0.00662 2.03685 A9 2.18149 -0.00104 -0.00445 -0.00392 -0.00845 2.17304 A10 2.09014 0.00025 -0.00180 0.00052 -0.00121 2.08893 A11 2.15980 0.00061 -0.00098 0.00185 0.00059 2.16039 A12 2.03317 -0.00086 0.00277 -0.00230 0.00067 2.03384 A13 2.11065 0.00019 0.00023 0.00040 0.00056 2.11121 A14 2.08522 -0.00014 0.00011 -0.00079 -0.00065 2.08457 A15 2.08732 -0.00005 -0.00034 0.00040 0.00009 2.08741 A16 2.08642 -0.00006 -0.00011 0.00070 0.00056 2.08698 A17 2.09656 0.00000 -0.00102 -0.00025 -0.00126 2.09530 A18 2.10021 0.00006 0.00114 -0.00045 0.00070 2.10090 A19 2.36784 0.00030 -0.00102 -0.00027 -0.00081 2.36704 A20 2.76380 -0.00198 0.01743 -0.01747 -0.00386 2.75994 A21 1.76255 -0.00001 -0.00484 -0.00024 -0.00585 1.75669 A22 1.72422 0.00134 -0.02285 0.00314 -0.02127 1.70295 A23 2.01541 0.00066 0.00519 0.00198 0.00702 2.02242 A24 1.91802 0.00148 0.01550 0.01103 0.02677 1.94479 A25 1.94985 -0.00117 -0.01924 -0.00508 -0.02438 1.92547 A26 1.83356 -0.00149 -0.01604 -0.00904 -0.02506 1.80849 A27 1.82291 0.00110 0.01917 0.00899 0.02836 1.85127 A28 1.91813 -0.00070 -0.00512 -0.00899 -0.01382 1.90431 A29 2.07822 -0.00052 0.00624 0.00089 0.00745 2.08567 A30 1.92088 -0.00014 0.00445 -0.00165 0.00309 1.92397 A31 1.92483 0.00053 0.00323 0.00329 0.00611 1.93094 A32 1.85652 0.00031 -0.00899 -0.00081 -0.01018 1.84634 A33 1.85029 -0.00026 -0.00849 -0.00399 -0.01234 1.83795 A34 1.81356 0.00015 0.00266 0.00238 0.00492 1.81848 D1 -0.00108 -0.00001 0.00056 -0.00135 -0.00075 -0.00183 D2 3.14036 0.00002 -0.00053 -0.00096 -0.00149 3.13887 D3 3.14093 -0.00003 0.00100 -0.00108 -0.00003 3.14091 D4 -0.00081 0.00001 -0.00008 -0.00069 -0.00077 -0.00158 D5 0.00589 -0.00007 -0.00363 -0.00135 -0.00494 0.00095 D6 -3.13462 -0.00006 -0.00287 -0.00222 -0.00510 -3.13972 D7 -3.13612 -0.00006 -0.00408 -0.00163 -0.00566 3.14141 D8 0.00655 -0.00005 -0.00332 -0.00249 -0.00582 0.00073 D9 -0.00759 0.00014 0.00553 0.00393 0.00935 0.00176 D10 3.12490 0.00014 0.00895 0.00044 0.00941 3.13431 D11 3.13415 0.00010 0.00662 0.00354 0.01009 -3.13895 D12 -0.01654 0.00011 0.01004 0.00005 0.01015 -0.00639 D13 0.01138 -0.00017 -0.00853 -0.00379 -0.01220 -0.00082 D14 -3.11597 -0.00026 -0.00802 -0.01035 -0.01813 -3.13410 D15 -3.12026 -0.00019 -0.01235 -0.00002 -0.01236 -3.13262 D16 0.03558 -0.00028 -0.01183 -0.00657 -0.01829 0.01729 D17 3.12653 -0.00023 -0.00288 -0.00364 -0.00624 3.12030 D18 -1.00790 -0.00033 -0.00644 -0.00554 -0.01171 -1.01961 D19 0.98292 0.00008 0.00107 -0.00175 -0.00048 0.98244 D20 -0.02481 -0.00021 0.00084 -0.00735 -0.00610 -0.03091 D21 2.12395 -0.00031 -0.00272 -0.00925 -0.01158 2.11237 D22 -2.16842 0.00009 0.00479 -0.00546 -0.00034 -2.16876 D23 -0.00677 0.00010 0.00564 0.00118 0.00676 -0.00001 D24 3.13375 0.00007 0.00510 0.00203 0.00712 3.14088 D25 3.12159 0.00019 0.00513 0.00730 0.01227 3.13386 D26 -0.02108 0.00016 0.00459 0.00815 0.01263 -0.00845 D27 -0.04168 0.00041 0.00959 0.01513 0.02453 -0.01715 D28 2.02794 0.00002 0.00371 0.01291 0.01670 2.04465 D29 -2.12135 -0.00063 -0.00487 0.00572 0.00088 -2.12048 D30 3.11374 0.00032 0.01012 0.00876 0.01878 3.13252 D31 -1.09983 -0.00006 0.00424 0.00653 0.01096 -1.08887 D32 1.03406 -0.00071 -0.00434 -0.00066 -0.00487 1.02919 D33 -0.00200 0.00002 0.00056 0.00143 0.00195 -0.00004 D34 3.13852 0.00001 -0.00020 0.00230 0.00211 3.14063 D35 3.14067 0.00005 0.00110 0.00058 0.00159 -3.14093 D36 -0.00200 0.00004 0.00033 0.00145 0.00175 -0.00025 D37 -2.75364 0.00281 0.06993 0.08481 0.15583 -2.59781 D38 -0.03659 -0.00039 -0.01260 -0.00162 -0.01382 -0.05040 D39 0.04854 0.00002 0.00480 -0.01035 -0.00546 0.04308 D40 -2.06733 -0.00117 -0.00641 -0.01894 -0.02526 -2.09259 D41 2.19692 -0.00024 -0.00237 -0.00895 -0.01092 2.18599 D42 0.01997 0.00049 0.00913 0.01044 0.01907 0.03904 D43 -2.16018 0.00079 0.00629 0.01274 0.01833 -2.14185 D44 2.20000 0.00060 0.01072 0.01208 0.02200 2.22200 D45 3.00721 -0.00142 -0.01394 -0.02624 -0.03850 2.96870 D46 0.82706 -0.00112 -0.01677 -0.02393 -0.03924 0.78782 D47 -1.09594 -0.00131 -0.01234 -0.02460 -0.03558 -1.13152 Item Value Threshold Converged? Maximum Force 0.007076 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.066972 0.001800 NO RMS Displacement 0.016546 0.001200 NO Predicted change in Energy=-5.339607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348354 -4.130369 -0.276765 2 6 0 0.041340 -4.086796 -0.273201 3 6 0 0.734343 -2.854515 -0.256199 4 6 0 -0.005226 -1.664653 -0.240684 5 6 0 -1.413883 -1.718111 -0.243314 6 6 0 -2.083677 -2.936909 -0.261131 7 1 0 -1.867126 -5.087863 -0.290579 8 1 0 0.609586 -5.016439 -0.282812 9 1 0 -1.985198 -0.789960 -0.230524 10 1 0 -3.171569 -2.966989 -0.262103 11 8 0 2.038639 -0.258702 -0.217063 12 16 0 3.207719 -1.342082 -0.256123 13 8 0 4.496869 -1.926523 0.006269 14 6 0 0.614193 -0.296428 -0.231259 15 1 0 0.345979 0.277570 -1.146070 16 1 0 0.282394 0.271373 0.664937 17 6 0 2.213768 -2.923051 -0.244214 18 1 0 2.565003 -3.494423 0.642186 19 1 0 2.585559 -3.509767 -1.111281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390381 0.000000 3 C 2.442509 1.413881 0.000000 4 C 2.808033 2.422810 1.401062 0.000000 5 C 2.413379 2.780150 2.430319 1.409673 0.000000 6 C 1.401888 2.416212 2.819228 2.437009 1.390831 7 H 1.089087 2.155151 3.428799 3.897118 3.400425 8 H 2.149113 1.089602 2.165685 3.407968 3.869749 9 H 3.400888 3.870117 3.414520 2.164597 1.089968 10 H 2.162817 3.402480 3.907535 3.423779 2.156272 11 O 5.144424 4.318179 2.905334 2.480855 3.748396 12 S 5.341608 4.190431 2.899145 3.229134 4.636892 13 O 6.253294 4.959499 3.884155 4.516462 5.919689 14 C 4.307292 3.833642 2.561028 1.501935 2.476776 15 H 4.801706 4.461211 3.279124 2.171474 2.809773 16 H 4.787638 4.464510 3.289974 2.156634 2.767729 17 C 3.761302 2.464668 1.481060 2.550983 3.822529 18 H 4.069799 2.749130 2.137264 3.276218 4.446451 19 H 4.069058 2.740145 2.141850 3.297659 4.467542 6 7 8 9 10 6 C 0.000000 7 H 2.162028 0.000000 8 H 3.402731 2.477753 0.000000 9 H 2.149425 4.299944 4.959714 0.000000 10 H 1.088308 2.490078 4.300908 2.479502 0.000000 11 O 4.916119 6.211377 4.968157 4.058779 5.872233 12 S 5.526515 6.307623 4.500213 5.222249 6.582984 13 O 6.663030 7.112146 4.974146 6.585214 7.743354 14 C 3.775121 5.396138 4.720295 2.645829 4.633017 15 H 4.125436 5.866649 5.370404 2.722542 4.866386 16 H 4.092550 5.852765 5.382030 2.658994 4.824547 17 C 4.297500 4.619768 2.637644 4.709733 5.385546 18 H 4.768336 4.801340 2.644960 5.364707 5.831311 19 H 4.780448 4.794824 2.619330 5.391188 5.844676 11 12 13 14 15 11 O 0.000000 12 S 1.594361 0.000000 13 O 2.978993 1.439558 0.000000 14 C 1.425016 2.796495 4.217677 0.000000 15 H 2.003931 3.406586 4.838987 1.112786 0.000000 16 H 2.035511 3.465418 4.798583 1.111601 1.812134 17 C 2.670237 1.867497 2.503669 3.075379 3.813916 18 H 3.388992 2.419219 2.568036 3.846523 4.727564 19 H 3.415871 2.411895 2.721891 3.871210 4.400097 16 17 18 19 16 H 0.000000 17 C 3.842019 0.000000 18 H 4.403641 1.111547 0.000000 19 H 4.770382 1.110977 1.753655 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 2.974760 -1.133020 -0.001808 2 6 0 1.648811 -1.550600 0.023605 3 6 0 0.587660 -0.616248 0.021664 4 6 0 0.892501 0.750912 -0.008660 5 6 0 2.239591 1.165413 -0.035408 6 6 0 3.274404 0.236133 -0.032162 7 1 0 3.780707 -1.865519 0.000714 8 1 0 1.419630 -2.615621 0.044588 9 1 0 2.472098 2.230018 -0.059634 10 1 0 4.311029 0.566819 -0.053872 11 8 0 -1.500962 1.403285 0.011014 12 16 0 -2.245830 -0.004978 0.073882 13 8 0 -3.274704 -0.983835 -0.161886 14 6 0 -0.143935 1.837922 -0.004491 15 1 0 -0.062161 2.474127 0.904820 16 1 0 -0.036026 2.477665 -0.907121 17 6 0 -0.786129 -1.169323 0.040472 18 1 0 -0.946555 -1.830270 -0.838703 19 1 0 -0.926112 -1.840307 0.914804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3481417 0.6612818 0.5200840 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6148217404 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000441 0.000162 -0.000901 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.461054261119E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297557 -0.000087671 0.000024461 2 6 0.000445533 -0.000207878 -0.000067398 3 6 -0.000228072 0.001143389 0.000340851 4 6 0.001107212 0.000870769 -0.001306593 5 6 0.000626470 0.000736149 0.000019774 6 6 -0.000240427 -0.000215701 0.000052253 7 1 0.000150195 0.000084486 -0.000008380 8 1 -0.000198030 -0.000019203 -0.000032001 9 1 -0.000012030 -0.000139414 -0.000037294 10 1 0.000155679 0.000074082 -0.000024745 11 8 0.003568416 -0.001931563 0.000514806 12 16 -0.000929877 0.000392666 -0.007506466 13 8 -0.001595646 0.003010845 0.005183968 14 6 -0.002729132 -0.001190763 0.002859042 15 1 -0.000518309 -0.000818278 0.001018687 16 1 0.001805251 0.000170281 -0.000848172 17 6 0.000197956 -0.002421128 -0.000283648 18 1 -0.000507764 0.000014138 -0.000652373 19 1 -0.000799869 0.000534797 0.000753227 ------------------------------------------------------------------- Cartesian Forces: Max 0.007506466 RMS 0.001624567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005399992 RMS 0.001074553 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 DE= -8.03D-04 DEPred=-5.34D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 2.4000D+00 5.9203D-01 Trust test= 1.50D+00 RLast= 1.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.01814 0.01825 0.01911 0.02014 Eigenvalues --- 0.02023 0.02123 0.02154 0.02201 0.02288 Eigenvalues --- 0.02539 0.04401 0.05572 0.06465 0.07870 Eigenvalues --- 0.08110 0.09016 0.12521 0.12571 0.12911 Eigenvalues --- 0.16000 0.16006 0.16025 0.16053 0.22002 Eigenvalues --- 0.22350 0.22734 0.23771 0.24479 0.24921 Eigenvalues --- 0.31038 0.33656 0.33675 0.33687 0.33954 Eigenvalues --- 0.35523 0.37120 0.37238 0.37364 0.39856 Eigenvalues --- 0.40059 0.40876 0.42079 0.42183 0.45318 Eigenvalues --- 0.47918 0.48640 0.49937 0.54176 0.66291 Eigenvalues --- 1.00160 RFO step: Lambda=-9.23677258D-04 EMin= 7.43222809D-03 Quartic linear search produced a step of 0.85987. Iteration 1 RMS(Cart)= 0.02418592 RMS(Int)= 0.00899397 Iteration 2 RMS(Cart)= 0.00727788 RMS(Int)= 0.00166021 Iteration 3 RMS(Cart)= 0.00017180 RMS(Int)= 0.00165186 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00165186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62744 0.00015 0.00098 -0.00085 0.00021 2.62765 R2 2.64918 0.00002 0.00142 -0.00211 -0.00061 2.64857 R3 2.05808 -0.00015 0.00036 -0.00066 -0.00030 2.05778 R4 2.67185 0.00013 0.00095 -0.00294 -0.00198 2.66987 R5 2.05905 -0.00009 0.00124 -0.00016 0.00109 2.06013 R6 2.64762 -0.00043 -0.00020 -0.00158 -0.00318 2.64444 R7 2.79880 -0.00010 -0.00459 -0.00308 -0.00783 2.79097 R8 2.66390 -0.00055 -0.00008 0.00127 0.00112 2.66501 R9 2.83824 -0.00206 -0.00453 -0.00426 -0.01011 2.82814 R10 2.62829 0.00019 0.00072 -0.00061 0.00010 2.62839 R11 2.05974 -0.00011 0.00130 0.00090 0.00220 2.06194 R12 2.05660 -0.00016 0.00086 -0.00004 0.00082 2.05742 R13 3.01290 -0.00397 -0.01173 -0.01294 -0.02360 2.98930 R14 2.69289 0.00005 0.00140 0.00397 0.00541 2.69830 R15 2.72037 -0.00171 0.00580 0.00210 0.00790 2.72827 R16 3.52906 0.00161 0.01366 0.00564 0.02053 3.54958 R17 2.10286 -0.00113 0.00144 -0.00003 0.00140 2.10426 R18 2.10062 -0.00114 0.00268 0.00074 0.00341 2.10403 R19 2.10052 -0.00069 0.00254 0.00122 0.00376 2.10428 R20 2.09944 -0.00114 0.00340 0.00078 0.00418 2.10362 A1 2.09158 -0.00004 -0.00084 -0.00008 -0.00097 2.09060 A2 2.09866 -0.00007 0.00162 0.00084 0.00249 2.10114 A3 2.09295 0.00012 -0.00078 -0.00076 -0.00151 2.09144 A4 2.11442 -0.00015 -0.00060 0.00042 -0.00031 2.11411 A5 2.08805 -0.00011 0.00231 0.00119 0.00357 2.09162 A6 2.08071 0.00026 -0.00171 -0.00161 -0.00326 2.07745 A7 2.07326 0.00002 0.00158 0.00110 0.00263 2.07588 A8 2.03685 -0.00008 0.00569 0.00177 0.00783 2.04468 A9 2.17304 0.00005 -0.00727 -0.00290 -0.01050 2.16253 A10 2.08893 0.00025 -0.00104 -0.00159 -0.00216 2.08677 A11 2.16039 0.00043 0.00051 0.00206 0.00102 2.16141 A12 2.03384 -0.00068 0.00058 -0.00044 0.00116 2.03500 A13 2.11121 -0.00005 0.00048 0.00036 0.00056 2.11177 A14 2.08457 0.00011 -0.00056 0.00091 0.00049 2.08506 A15 2.08741 -0.00006 0.00008 -0.00127 -0.00105 2.08636 A16 2.08698 -0.00003 0.00048 -0.00021 0.00014 2.08713 A17 2.09530 0.00009 -0.00108 -0.00063 -0.00165 2.09365 A18 2.10090 -0.00005 0.00060 0.00084 0.00150 2.10241 A19 2.36704 0.00021 -0.00069 -0.00151 0.00117 2.36820 A20 2.75994 -0.00540 -0.00332 -0.03808 -0.04781 2.71213 A21 1.75669 0.00066 -0.00503 0.00121 -0.00879 1.74791 A22 1.70295 0.00354 -0.01829 0.00184 -0.02875 1.67420 A23 2.02242 0.00005 0.00603 0.00137 0.00693 2.02935 A24 1.94479 -0.00102 0.02302 0.01549 0.03847 1.98326 A25 1.92547 0.00173 -0.02097 -0.00648 -0.02702 1.89844 A26 1.80849 0.00048 -0.02155 -0.01545 -0.03705 1.77145 A27 1.85127 -0.00119 0.02439 0.01421 0.03913 1.89040 A28 1.90431 -0.00016 -0.01189 -0.01033 -0.02165 1.88266 A29 2.08567 -0.00140 0.00641 -0.00035 0.00861 2.09427 A30 1.92397 -0.00065 0.00265 -0.00208 -0.00054 1.92343 A31 1.93094 0.00080 0.00525 0.00400 0.00902 1.93995 A32 1.84634 0.00123 -0.00875 0.00017 -0.00935 1.83699 A33 1.83795 0.00030 -0.01061 -0.00474 -0.01626 1.82169 A34 1.81848 -0.00009 0.00423 0.00340 0.00771 1.82619 D1 -0.00183 -0.00009 -0.00064 -0.00064 -0.00132 -0.00314 D2 3.13887 -0.00012 -0.00128 -0.00137 -0.00275 3.13612 D3 3.14091 -0.00003 -0.00002 0.00011 0.00011 3.14101 D4 -0.00158 -0.00005 -0.00067 -0.00061 -0.00132 -0.00290 D5 0.00095 0.00002 -0.00425 -0.00231 -0.00653 -0.00557 D6 -3.13972 0.00004 -0.00439 -0.00181 -0.00618 3.13729 D7 3.14141 -0.00005 -0.00486 -0.00307 -0.00794 3.13347 D8 0.00073 -0.00002 -0.00500 -0.00256 -0.00759 -0.00686 D9 0.00176 0.00007 0.00804 0.00440 0.01247 0.01423 D10 3.13431 -0.00034 0.00809 -0.00012 0.00768 -3.14119 D11 -3.13895 0.00009 0.00867 0.00512 0.01389 -3.12506 D12 -0.00639 -0.00032 0.00873 0.00060 0.00910 0.00271 D13 -0.00082 0.00003 -0.01049 -0.00519 -0.01564 -0.01647 D14 -3.13410 -0.00023 -0.01559 -0.01047 -0.02597 3.12311 D15 -3.13262 0.00047 -0.01063 -0.00031 -0.01062 3.13995 D16 0.01729 0.00022 -0.01573 -0.00559 -0.02095 -0.00366 D17 3.12030 -0.00024 -0.00536 -0.01246 -0.01757 3.10273 D18 -1.01961 -0.00023 -0.01007 -0.01440 -0.02428 -1.04389 D19 0.98244 -0.00027 -0.00041 -0.00916 -0.00990 0.97254 D20 -0.03091 -0.00068 -0.00525 -0.01725 -0.02253 -0.05344 D21 2.11237 -0.00067 -0.00995 -0.01918 -0.02924 2.08313 D22 -2.16876 -0.00070 -0.00030 -0.01395 -0.01487 -2.18363 D23 -0.00001 -0.00010 0.00581 0.00233 0.00808 0.00807 D24 3.14088 -0.00006 0.00612 0.00268 0.00880 -3.13351 D25 3.13386 0.00014 0.01055 0.00725 0.01767 -3.13166 D26 -0.00845 0.00018 0.01086 0.00761 0.01840 0.00995 D27 -0.01715 0.00057 0.02109 0.02419 0.04566 0.02851 D28 2.04465 0.00046 0.01436 0.01660 0.03110 2.07574 D29 -2.12048 0.00076 0.00075 0.00949 0.01028 -2.11020 D30 3.13252 0.00032 0.01615 0.01907 0.03563 -3.11504 D31 -1.08887 0.00021 0.00942 0.01148 0.02106 -1.06781 D32 1.02919 0.00051 -0.00419 0.00436 0.00025 1.02944 D33 -0.00004 0.00008 0.00168 0.00148 0.00317 0.00313 D34 3.14063 0.00006 0.00182 0.00097 0.00282 -3.13974 D35 -3.14093 0.00004 0.00137 0.00112 0.00244 -3.13848 D36 -0.00025 0.00001 0.00151 0.00062 0.00209 0.00184 D37 -2.59781 0.00190 0.13399 0.13923 0.26877 -2.32905 D38 -0.05040 0.00041 -0.01188 0.00060 -0.00986 -0.06026 D39 0.04308 -0.00091 -0.00469 -0.02086 -0.02662 0.01646 D40 -2.09259 0.00000 -0.02172 -0.02995 -0.05204 -2.14463 D41 2.18599 0.00044 -0.00939 -0.01748 -0.02662 2.15937 D42 0.03904 0.00040 0.01640 0.01845 0.03424 0.07328 D43 -2.14185 0.00123 0.01576 0.02139 0.03696 -2.10489 D44 2.22200 0.00073 0.01891 0.01944 0.03837 2.26037 D45 2.96870 -0.00307 -0.03311 -0.04617 -0.08032 2.88839 D46 0.78782 -0.00224 -0.03374 -0.04322 -0.07760 0.71022 D47 -1.13152 -0.00274 -0.03059 -0.04517 -0.07619 -1.20771 Item Value Threshold Converged? Maximum Force 0.005400 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.126038 0.001800 NO RMS Displacement 0.026358 0.001200 NO Predicted change in Energy=-8.392030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350673 -4.132050 -0.269148 2 6 0 0.039197 -4.090592 -0.266603 3 6 0 0.733215 -2.859969 -0.264538 4 6 0 -0.000785 -1.668659 -0.247662 5 6 0 -1.410117 -1.719587 -0.253341 6 6 0 -2.082810 -2.936917 -0.265863 7 1 0 -1.873232 -5.087399 -0.271268 8 1 0 0.609612 -5.019625 -0.263984 9 1 0 -1.980818 -0.789618 -0.247841 10 1 0 -3.171146 -2.966035 -0.271906 11 8 0 2.047309 -0.263039 -0.249236 12 16 0 3.211684 -1.331276 -0.322820 13 8 0 4.466848 -1.933301 0.059956 14 6 0 0.620398 -0.307343 -0.220856 15 1 0 0.361296 0.319016 -1.104307 16 1 0 0.271864 0.227654 0.691271 17 6 0 2.208971 -2.918459 -0.262431 18 1 0 2.571123 -3.459549 0.640913 19 1 0 2.588424 -3.517891 -1.120266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390491 0.000000 3 C 2.441475 1.412833 0.000000 4 C 2.809084 2.422337 1.399378 0.000000 5 C 2.413247 2.778912 2.427852 1.410264 0.000000 6 C 1.401563 2.415343 2.817076 2.437958 1.390886 7 H 1.088928 2.156625 3.428564 3.897999 3.399552 8 H 2.151868 1.090176 2.163191 3.406146 3.869066 9 H 3.401380 3.870044 3.413591 2.166390 1.091133 10 H 2.161879 3.401611 3.905808 3.425633 2.157591 11 O 5.149361 4.322380 2.910519 2.484040 3.751712 12 S 5.353720 4.204956 2.912578 3.231011 4.638605 13 O 6.227869 4.936055 3.860573 4.486023 5.889189 14 C 4.303003 3.827905 2.555491 1.496586 2.473557 15 H 4.841520 4.500015 3.309000 2.194492 2.831599 16 H 4.749952 4.429323 3.264939 2.133526 2.741004 17 C 3.760839 2.466137 1.476916 2.538747 3.812502 18 H 4.081783 2.762688 2.134770 3.257539 4.435925 19 H 4.076527 2.748687 2.146377 3.299257 4.469204 6 7 8 9 10 6 C 0.000000 7 H 2.160677 0.000000 8 H 3.403942 2.483780 0.000000 9 H 2.149795 4.299191 4.960197 0.000000 10 H 1.088742 2.486919 4.302491 2.480776 0.000000 11 O 4.920140 6.216556 4.969135 4.062400 5.876987 12 S 5.532901 6.321985 4.514218 5.221216 6.589048 13 O 6.634111 7.089052 4.950616 6.555543 7.714637 14 C 3.771474 5.391629 4.712492 2.645684 4.631097 15 H 4.156650 5.909009 5.410073 2.729122 4.895161 16 H 4.058954 5.811859 5.344205 2.644117 4.793921 17 C 4.291822 4.622635 2.640616 4.699628 5.380335 18 H 4.770165 4.820193 2.664620 5.351503 5.835276 19 H 4.784136 4.805260 2.627569 5.392826 5.847812 11 12 13 14 15 11 O 0.000000 12 S 1.581870 0.000000 13 O 2.956272 1.443741 0.000000 14 C 1.427880 2.788117 4.185424 0.000000 15 H 1.978023 3.385099 4.825349 1.113528 0.000000 16 H 2.068220 3.478675 4.760900 1.113406 1.800124 17 C 2.660368 1.878359 2.484447 3.056667 3.821504 18 H 3.359229 2.422529 2.502143 3.805834 4.712396 19 H 3.412559 2.409494 2.726229 3.871651 4.436463 16 17 18 19 16 H 0.000000 17 C 3.815750 0.000000 18 H 4.345640 1.113536 0.000000 19 H 4.762060 1.113187 1.762230 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 2.980220 -1.123789 -0.002583 2 6 0 1.656169 -1.547787 0.021538 3 6 0 0.591695 -0.618820 0.024951 4 6 0 0.886236 0.748659 -0.013861 5 6 0 2.231840 1.170253 -0.035164 6 6 0 3.271949 0.246845 -0.027796 7 1 0 3.791307 -1.850355 -0.004402 8 1 0 1.428094 -2.613741 0.035991 9 1 0 2.459742 2.237081 -0.057746 10 1 0 4.307695 0.582061 -0.042656 11 8 0 -1.512960 1.391530 0.018297 12 16 0 -2.253314 -0.002590 0.121349 13 8 0 -3.242010 -0.993154 -0.233124 14 6 0 -0.153542 1.824797 -0.037441 15 1 0 -0.103849 2.512743 0.836747 16 1 0 -0.018020 2.433841 -0.959597 17 6 0 -0.779993 -1.165656 0.051821 18 1 0 -0.955573 -1.807794 -0.840811 19 1 0 -0.924058 -1.846432 0.920714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3525191 0.6621756 0.5216777 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8593232048 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000521 0.000248 -0.001652 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472443096329E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 0.9986 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 0.000220256 -0.000357038 0.000151838 2 6 0.000380011 -0.001336390 -0.000259238 3 6 -0.000045078 0.001524849 0.000253670 4 6 -0.001707798 -0.000130025 -0.003476314 5 6 -0.000036765 0.001281204 -0.000169261 6 6 -0.000504741 0.000294493 -0.000016789 7 1 0.000334316 -0.000101944 -0.000086427 8 1 -0.000607176 0.000007452 -0.000218713 9 1 0.000330023 -0.000625335 0.000025790 10 1 0.000363069 0.000284800 0.000055833 11 8 -0.001057824 0.004155130 0.003181443 12 16 0.000063234 -0.011159673 -0.008936182 13 8 -0.000759009 0.006543192 0.006685178 14 6 -0.001917989 0.002820701 0.003740905 15 1 -0.002950524 -0.002942138 -0.000033552 16 1 0.005834522 0.000903654 -0.000230243 17 6 0.004576229 -0.001806777 -0.001124309 18 1 -0.000648088 -0.000023536 -0.001636018 19 1 -0.001866667 0.000667381 0.002092388 ------------------------------------------------------------------- Cartesian Forces: Max 0.011159673 RMS 0.002836621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009394569 RMS 0.001955656 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -1.14D-03 DEPred=-8.39D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 2.4000D+00 1.0397D+00 Trust test= 1.36D+00 RLast= 3.47D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.01821 0.01825 0.01883 0.02016 Eigenvalues --- 0.02023 0.02124 0.02155 0.02202 0.02289 Eigenvalues --- 0.02726 0.04445 0.05569 0.06406 0.07683 Eigenvalues --- 0.08026 0.08638 0.12517 0.12642 0.12945 Eigenvalues --- 0.16000 0.16003 0.16025 0.16055 0.22002 Eigenvalues --- 0.22283 0.22679 0.23755 0.24550 0.24928 Eigenvalues --- 0.33177 0.33656 0.33681 0.33691 0.34547 Eigenvalues --- 0.35774 0.37123 0.37238 0.37415 0.39748 Eigenvalues --- 0.40328 0.40861 0.41963 0.42627 0.45419 Eigenvalues --- 0.48454 0.49301 0.54017 0.62640 0.70015 Eigenvalues --- 1.12507 RFO step: Lambda=-1.04986750D-03 EMin= 5.10726346D-03 Quartic linear search produced a step of 0.32228. Iteration 1 RMS(Cart)= 0.02396682 RMS(Int)= 0.00341801 Iteration 2 RMS(Cart)= 0.00283407 RMS(Int)= 0.00163330 Iteration 3 RMS(Cart)= 0.00003281 RMS(Int)= 0.00163298 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00163298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62765 -0.00011 0.00007 0.00126 0.00140 2.62904 R2 2.64857 0.00084 -0.00020 0.00159 0.00146 2.65003 R3 2.05778 -0.00007 -0.00010 0.00019 0.00010 2.05787 R4 2.66987 0.00100 -0.00064 0.00112 0.00049 2.67036 R5 2.06013 -0.00032 0.00035 0.00094 0.00129 2.06142 R6 2.64444 0.00187 -0.00103 0.00021 -0.00217 2.64227 R7 2.79097 0.00188 -0.00252 -0.00182 -0.00449 2.78647 R8 2.66501 -0.00062 0.00036 -0.00019 0.00010 2.66511 R9 2.82814 0.00055 -0.00326 -0.00463 -0.00915 2.81899 R10 2.62839 -0.00003 0.00003 0.00090 0.00093 2.62932 R11 2.06194 -0.00071 0.00071 0.00091 0.00162 2.06356 R12 2.05742 -0.00037 0.00026 0.00056 0.00083 2.05825 R13 2.98930 0.00259 -0.00761 -0.01288 -0.01948 2.96982 R14 2.69830 -0.00153 0.00174 0.00435 0.00610 2.70441 R15 2.72827 -0.00162 0.00255 0.00475 0.00730 2.73557 R16 3.54958 -0.00052 0.00662 0.00473 0.01256 3.56215 R17 2.10426 -0.00094 0.00045 0.00022 0.00067 2.10493 R18 2.10403 -0.00158 0.00110 0.00067 0.00177 2.10580 R19 2.10428 -0.00153 0.00121 0.00186 0.00308 2.10735 R20 2.10362 -0.00261 0.00135 0.00133 0.00268 2.10630 A1 2.09060 0.00029 -0.00031 -0.00082 -0.00117 2.08943 A2 2.10114 -0.00050 0.00080 0.00093 0.00175 2.10289 A3 2.09144 0.00021 -0.00049 -0.00012 -0.00059 2.09085 A4 2.11411 -0.00026 -0.00010 -0.00045 -0.00066 2.11345 A5 2.09162 -0.00040 0.00115 0.00105 0.00225 2.09387 A6 2.07745 0.00066 -0.00105 -0.00060 -0.00160 2.07585 A7 2.07588 -0.00051 0.00085 0.00123 0.00204 2.07793 A8 2.04468 -0.00073 0.00252 0.00298 0.00585 2.05053 A9 2.16253 0.00122 -0.00339 -0.00429 -0.00804 2.15450 A10 2.08677 0.00045 -0.00070 -0.00096 -0.00118 2.08559 A11 2.16141 0.00007 0.00033 0.00233 0.00117 2.16258 A12 2.03500 -0.00053 0.00037 -0.00137 -0.00001 2.03499 A13 2.11177 -0.00020 0.00018 0.00068 0.00059 2.11236 A14 2.08506 0.00015 0.00016 -0.00037 -0.00008 2.08497 A15 2.08636 0.00005 -0.00034 -0.00030 -0.00051 2.08585 A16 2.08713 0.00022 0.00005 0.00025 0.00018 2.08731 A17 2.09365 0.00017 -0.00053 -0.00042 -0.00090 2.09276 A18 2.10241 -0.00039 0.00048 0.00017 0.00072 2.10312 A19 2.36820 -0.00008 0.00038 -0.00110 0.00247 2.37068 A20 2.71213 -0.00939 -0.01541 -0.05412 -0.07237 2.63977 A21 1.74791 0.00158 -0.00283 0.00113 -0.00650 1.74141 A22 1.67420 0.00558 -0.00926 -0.00004 -0.02182 1.65239 A23 2.02935 -0.00052 0.00223 0.00077 0.00252 2.03188 A24 1.98326 -0.00475 0.01240 0.01618 0.02822 2.01148 A25 1.89844 0.00544 -0.00871 -0.00690 -0.01499 1.88345 A26 1.77145 0.00311 -0.01194 -0.01766 -0.02946 1.74199 A27 1.89040 -0.00432 0.01261 0.01632 0.02926 1.91967 A28 1.88266 0.00071 -0.00698 -0.00930 -0.01595 1.86671 A29 2.09427 -0.00228 0.00277 0.00006 0.00536 2.09964 A30 1.92343 -0.00128 -0.00017 -0.00266 -0.00414 1.91929 A31 1.93995 0.00133 0.00291 0.00536 0.00823 1.94818 A32 1.83699 0.00209 -0.00301 -0.00148 -0.00511 1.83188 A33 1.82169 0.00086 -0.00524 -0.00453 -0.01081 1.81088 A34 1.82619 -0.00043 0.00249 0.00353 0.00620 1.83239 D1 -0.00314 -0.00022 -0.00042 -0.00107 -0.00155 -0.00469 D2 3.13612 -0.00030 -0.00089 -0.00193 -0.00289 3.13323 D3 3.14101 -0.00006 0.00003 -0.00007 -0.00004 3.14097 D4 -0.00290 -0.00013 -0.00043 -0.00093 -0.00139 -0.00429 D5 -0.00557 0.00013 -0.00210 -0.00177 -0.00387 -0.00944 D6 3.13729 0.00017 -0.00199 -0.00196 -0.00393 3.13335 D7 3.13347 -0.00004 -0.00256 -0.00277 -0.00536 3.12811 D8 -0.00686 0.00001 -0.00245 -0.00296 -0.00542 -0.01228 D9 0.01423 0.00003 0.00402 0.00454 0.00866 0.02289 D10 -3.14119 -0.00101 0.00248 -0.00204 0.00017 -3.14102 D11 -3.12506 0.00011 0.00448 0.00539 0.00999 -3.11507 D12 0.00271 -0.00093 0.00293 -0.00119 0.00150 0.00420 D13 -0.01647 0.00024 -0.00504 -0.00510 -0.01022 -0.02669 D14 3.12311 -0.00019 -0.00837 -0.00775 -0.01613 3.10698 D15 3.13995 0.00138 -0.00342 0.00188 -0.00132 3.13863 D16 -0.00366 0.00094 -0.00675 -0.00077 -0.00723 -0.01089 D17 3.10273 -0.00031 -0.00566 -0.01444 -0.02000 3.08273 D18 -1.04389 -0.00038 -0.00782 -0.01892 -0.02670 -1.07059 D19 0.97254 -0.00089 -0.00319 -0.01303 -0.01672 0.95582 D20 -0.05344 -0.00142 -0.00726 -0.02133 -0.02880 -0.08225 D21 2.08313 -0.00149 -0.00942 -0.02581 -0.03550 2.04762 D22 -2.18363 -0.00201 -0.00479 -0.01991 -0.02552 -2.20916 D23 0.00807 -0.00034 0.00260 0.00234 0.00495 0.01302 D24 -3.13351 -0.00022 0.00284 0.00324 0.00610 -3.12741 D25 -3.13166 0.00006 0.00569 0.00480 0.01044 -3.12122 D26 0.00995 0.00018 0.00593 0.00570 0.01159 0.02154 D27 0.02851 0.00088 0.01472 0.02659 0.04169 0.07019 D28 2.07574 0.00096 0.01002 0.01610 0.02598 2.10172 D29 -2.11020 0.00262 0.00331 0.00992 0.01311 -2.09709 D30 -3.11504 0.00046 0.01148 0.02401 0.03593 -3.07911 D31 -1.06781 0.00054 0.00679 0.01353 0.02023 -1.04758 D32 1.02944 0.00220 0.00008 0.00734 0.00736 1.03679 D33 0.00313 0.00015 0.00102 0.00114 0.00219 0.00532 D34 -3.13974 0.00010 0.00091 0.00133 0.00225 -3.13749 D35 -3.13848 0.00003 0.00079 0.00025 0.00104 -3.13745 D36 0.00184 -0.00002 0.00067 0.00043 0.00110 0.00293 D37 -2.32905 -0.00122 0.08662 0.12071 0.20115 -2.12790 D38 -0.06026 0.00178 -0.00318 0.01222 0.01059 -0.04967 D39 0.01646 -0.00257 -0.00858 -0.03333 -0.04337 -0.02691 D40 -2.14463 0.00141 -0.01677 -0.04117 -0.05866 -2.20329 D41 2.15937 0.00080 -0.00858 -0.02884 -0.03769 2.12168 D42 0.07328 0.00021 0.01104 0.01592 0.02641 0.09969 D43 -2.10489 0.00177 0.01191 0.02084 0.03272 -2.07217 D44 2.26037 0.00115 0.01237 0.01924 0.03186 2.29223 D45 2.88839 -0.00608 -0.02588 -0.05490 -0.08256 2.80583 D46 0.71022 -0.00452 -0.02501 -0.04998 -0.07624 0.63398 D47 -1.20771 -0.00514 -0.02455 -0.05158 -0.07710 -1.28481 Item Value Threshold Converged? Maximum Force 0.009395 0.000450 NO RMS Force 0.001956 0.000300 NO Maximum Displacement 0.125055 0.001800 NO RMS Displacement 0.024720 0.001200 NO Predicted change in Energy=-8.437898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353034 -4.133999 -0.265929 2 6 0 0.037648 -4.095009 -0.268002 3 6 0 0.733179 -2.864965 -0.275539 4 6 0 0.003796 -1.672261 -0.252992 5 6 0 -1.405703 -1.720130 -0.256065 6 6 0 -2.082023 -2.936037 -0.265669 7 1 0 -1.878994 -5.087527 -0.260692 8 1 0 0.608867 -5.024321 -0.260313 9 1 0 -1.974736 -0.788129 -0.251936 10 1 0 -3.170853 -2.962927 -0.271827 11 8 0 2.054182 -0.269619 -0.292347 12 16 0 3.213778 -1.326406 -0.383676 13 8 0 4.430207 -1.923023 0.126133 14 6 0 0.625928 -0.316960 -0.215373 15 1 0 0.367650 0.348305 -1.070620 16 1 0 0.277216 0.194658 0.711131 17 6 0 2.206817 -2.916409 -0.277984 18 1 0 2.571548 -3.427394 0.643675 19 1 0 2.594886 -3.532484 -1.121903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391230 0.000000 3 C 2.441889 1.413092 0.000000 4 C 2.810927 2.423031 1.398231 0.000000 5 C 2.414464 2.779111 2.426075 1.410315 0.000000 6 C 1.402334 2.415829 2.816116 2.438838 1.391377 7 H 1.088979 2.158393 3.429788 3.899871 3.400498 8 H 2.154474 1.090858 2.162985 3.406240 3.869908 9 H 3.403169 3.871098 3.412712 2.167090 1.091989 10 H 2.162387 3.402368 3.905263 3.427035 2.158830 11 O 5.152015 4.324420 2.912242 2.484560 3.751813 12 S 5.362109 4.215014 2.920998 3.231203 4.637985 13 O 6.203870 4.916039 3.836224 4.449689 5.851930 14 C 4.299842 3.823938 2.550971 1.491746 2.469426 15 H 4.868196 4.527266 3.330296 2.209885 2.843713 16 H 4.727540 4.406511 3.246954 2.118886 2.726554 17 C 3.762340 2.468702 1.474538 2.530183 3.805504 18 H 4.090112 2.774440 2.130934 3.236951 4.420725 19 H 4.084186 2.754096 2.151248 3.305931 4.476495 6 7 8 9 10 6 C 0.000000 7 H 2.161054 0.000000 8 H 3.406149 2.488663 0.000000 9 H 2.150629 4.300472 4.961894 0.000000 10 H 1.089180 2.486554 4.305318 2.482103 0.000000 11 O 4.921249 6.219575 4.969623 4.062347 5.878378 12 S 5.536275 6.332257 4.524971 5.218023 6.591982 13 O 6.602185 7.068927 4.936601 6.515689 7.682180 14 C 3.767638 5.388413 4.707607 2.643253 4.628161 15 H 4.175613 5.937310 5.438740 2.729193 4.911550 16 H 4.039975 5.787500 5.318970 2.639064 4.777628 17 C 4.288902 4.626867 2.645194 4.692082 5.377875 18 H 4.766976 4.835416 2.686911 5.332592 5.833442 19 H 4.791906 4.814088 2.629104 5.400904 5.855832 11 12 13 14 15 11 O 0.000000 12 S 1.571560 0.000000 13 O 2.924784 1.447604 0.000000 14 C 1.431110 2.782854 4.143502 0.000000 15 H 1.957532 3.372980 4.805780 1.113881 0.000000 16 H 2.092876 3.483623 4.698311 1.114344 1.790648 17 C 2.651227 1.885007 2.468520 3.043069 3.830035 18 H 3.333969 2.425296 2.446547 3.768050 4.695943 19 H 3.409811 2.407236 2.741598 3.877910 4.474788 16 17 18 19 16 H 0.000000 17 C 3.792156 0.000000 18 H 4.288096 1.115164 0.000000 19 H 4.756384 1.114605 1.768857 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 2.986214 -1.112738 -0.000470 2 6 0 1.664042 -1.544723 0.027281 3 6 0 0.594528 -0.621170 0.031511 4 6 0 0.878481 0.746930 -0.020679 5 6 0 2.221428 1.176998 -0.043521 6 6 0 3.268318 0.260601 -0.030442 7 1 0 3.802869 -1.833116 -0.002895 8 1 0 1.439723 -2.612156 0.042749 9 1 0 2.442627 2.246001 -0.070800 10 1 0 4.302384 0.602394 -0.044439 11 8 0 -1.524156 1.376900 0.038582 12 16 0 -2.258004 -0.006963 0.165827 13 8 0 -3.208528 -0.988193 -0.312971 14 6 0 -0.164792 1.812273 -0.064646 15 1 0 -0.134757 2.541709 0.776634 16 1 0 -0.021390 2.393869 -1.004296 17 6 0 -0.775221 -1.166234 0.062403 18 1 0 -0.958380 -1.787583 -0.845324 19 1 0 -0.921528 -1.860983 0.921625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3563090 0.6633111 0.5238607 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 338.1105740443 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000050 0.000225 -0.001842 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.483332911858E-01 A.U. after 17 cycles NFock= 16 Conv=0.98D-08 -V/T= 0.9986 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 0.000927308 0.000332064 0.000255002 2 6 -0.000032347 -0.001421311 -0.000470605 3 6 -0.000081114 0.000954565 0.000273670 4 6 -0.003874843 -0.001436838 -0.005028377 5 6 -0.001172112 0.001031046 -0.000392241 6 6 -0.000032088 0.000305454 -0.000081293 7 1 0.000511248 -0.000054294 -0.000144361 8 1 -0.000953547 0.000276499 -0.000356027 9 1 0.000499532 -0.001023823 0.000092000 10 1 0.000647642 0.000377736 0.000125320 11 8 -0.005617921 0.010214222 0.005302474 12 16 0.001235415 -0.021261259 -0.008442355 13 8 0.000501775 0.009569177 0.007180857 14 6 -0.000049722 0.005994064 0.004052440 15 1 -0.004935889 -0.004146697 -0.001060184 16 1 0.008661110 0.001304114 0.000426150 17 6 0.006999016 -0.001665887 -0.002511747 18 1 -0.000492296 -0.000068259 -0.002282772 19 1 -0.002741164 0.000719429 0.003062050 ------------------------------------------------------------------- Cartesian Forces: Max 0.021261259 RMS 0.004467642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011069345 RMS 0.002841300 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.09D-03 DEPred=-8.44D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 2.4000D+00 8.9051D-01 Trust test= 1.29D+00 RLast= 2.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00516 0.01824 0.01825 0.01860 0.02017 Eigenvalues --- 0.02023 0.02124 0.02155 0.02202 0.02290 Eigenvalues --- 0.03131 0.04587 0.05728 0.06372 0.07199 Eigenvalues --- 0.07961 0.08268 0.12555 0.12744 0.12980 Eigenvalues --- 0.16000 0.16005 0.16024 0.16055 0.22001 Eigenvalues --- 0.22206 0.22629 0.23608 0.24560 0.24872 Eigenvalues --- 0.30476 0.33656 0.33682 0.33692 0.34031 Eigenvalues --- 0.34975 0.37137 0.37239 0.37407 0.39296 Eigenvalues --- 0.40304 0.40733 0.41286 0.42828 0.43585 Eigenvalues --- 0.47728 0.48509 0.53996 0.55450 0.65880 Eigenvalues --- 1.15192 RFO step: Lambda=-2.86617041D-03 EMin= 5.15785559D-03 Quartic linear search produced a step of 0.40189. Iteration 1 RMS(Cart)= 0.04044605 RMS(Int)= 0.00430363 Iteration 2 RMS(Cart)= 0.00371678 RMS(Int)= 0.00198739 Iteration 3 RMS(Cart)= 0.00002895 RMS(Int)= 0.00198720 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00198720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62904 -0.00114 0.00056 0.00168 0.00234 2.63139 R2 2.65003 0.00033 0.00059 0.00156 0.00225 2.65228 R3 2.05787 -0.00020 0.00004 -0.00016 -0.00012 2.05775 R4 2.67036 0.00051 0.00020 0.00164 0.00183 2.67218 R5 2.06142 -0.00074 0.00052 0.00099 0.00150 2.06293 R6 2.64227 0.00338 -0.00087 -0.00023 -0.00253 2.63974 R7 2.78647 0.00293 -0.00181 -0.00052 -0.00246 2.78402 R8 2.66511 -0.00027 0.00004 -0.00021 -0.00027 2.66484 R9 2.81899 0.00328 -0.00368 -0.00842 -0.01342 2.80557 R10 2.62932 -0.00087 0.00037 0.00120 0.00158 2.63091 R11 2.06356 -0.00113 0.00065 0.00111 0.00176 2.06533 R12 2.05825 -0.00066 0.00033 0.00036 0.00070 2.05895 R13 2.96982 0.00901 -0.00783 -0.01773 -0.02454 2.94527 R14 2.70441 -0.00310 0.00245 0.00820 0.01052 2.71493 R15 2.73557 -0.00099 0.00293 0.00687 0.00981 2.74538 R16 3.56215 -0.00178 0.00505 -0.00192 0.00451 3.56666 R17 2.10493 -0.00052 0.00027 -0.00125 -0.00098 2.10395 R18 2.10580 -0.00176 0.00071 -0.00172 -0.00101 2.10480 R19 2.10735 -0.00202 0.00124 0.00242 0.00365 2.11101 R20 2.10630 -0.00367 0.00108 -0.00006 0.00102 2.10731 A1 2.08943 0.00077 -0.00047 -0.00108 -0.00157 2.08786 A2 2.10289 -0.00087 0.00070 0.00083 0.00154 2.10443 A3 2.09085 0.00010 -0.00024 0.00024 0.00002 2.09087 A4 2.11345 -0.00013 -0.00026 -0.00037 -0.00078 2.11268 A5 2.09387 -0.00062 0.00091 0.00024 0.00121 2.09509 A6 2.07585 0.00075 -0.00064 0.00013 -0.00045 2.07540 A7 2.07793 -0.00094 0.00082 0.00142 0.00222 2.08015 A8 2.05053 -0.00130 0.00235 0.00193 0.00481 2.05534 A9 2.15450 0.00221 -0.00323 -0.00364 -0.00755 2.14695 A10 2.08559 0.00032 -0.00047 -0.00131 -0.00121 2.08438 A11 2.16258 -0.00015 0.00047 0.00566 0.00429 2.16687 A12 2.03499 -0.00017 -0.00001 -0.00436 -0.00312 2.03187 A13 2.11236 -0.00041 0.00024 0.00119 0.00111 2.11347 A14 2.08497 0.00032 -0.00003 -0.00013 0.00000 2.08497 A15 2.08585 0.00010 -0.00021 -0.00106 -0.00111 2.08474 A16 2.08731 0.00041 0.00007 0.00010 0.00006 2.08737 A17 2.09276 0.00017 -0.00036 -0.00018 -0.00048 2.09228 A18 2.10312 -0.00058 0.00029 0.00007 0.00042 2.10354 A19 2.37068 -0.00077 0.00099 -0.00374 0.00005 2.37073 A20 2.63977 -0.01107 -0.02908 -0.11445 -0.14377 2.49599 A21 1.74141 0.00228 -0.00261 0.00761 -0.00042 1.74098 A22 1.65239 0.00704 -0.00877 0.01883 -0.00460 1.64778 A23 2.03188 -0.00084 0.00101 -0.00358 -0.00362 2.02825 A24 2.01148 -0.00765 0.01134 0.01710 0.02772 2.03919 A25 1.88345 0.00802 -0.00603 0.00158 -0.00338 1.88007 A26 1.74199 0.00510 -0.01184 -0.02139 -0.03269 1.70930 A27 1.91967 -0.00663 0.01176 0.01665 0.02878 1.94845 A28 1.86671 0.00133 -0.00641 -0.01143 -0.01769 1.84902 A29 2.09964 -0.00279 0.00216 -0.00586 -0.00114 2.09850 A30 1.91929 -0.00154 -0.00167 -0.01005 -0.01334 1.90595 A31 1.94818 0.00155 0.00331 0.00885 0.01240 1.96059 A32 1.83188 0.00238 -0.00205 0.00389 0.00127 1.83315 A33 1.81088 0.00142 -0.00434 -0.00026 -0.00577 1.80511 A34 1.83239 -0.00068 0.00249 0.00511 0.00788 1.84027 D1 -0.00469 -0.00030 -0.00062 -0.00208 -0.00278 -0.00747 D2 3.13323 -0.00043 -0.00116 -0.00340 -0.00464 3.12859 D3 3.14097 -0.00006 -0.00002 -0.00032 -0.00037 3.14059 D4 -0.00429 -0.00019 -0.00056 -0.00164 -0.00224 -0.00653 D5 -0.00944 0.00021 -0.00156 0.00012 -0.00145 -0.01090 D6 3.13335 0.00026 -0.00158 -0.00021 -0.00177 3.13158 D7 3.12811 -0.00003 -0.00215 -0.00163 -0.00383 3.12428 D8 -0.01228 0.00003 -0.00218 -0.00195 -0.00415 -0.01643 D9 0.02289 -0.00005 0.00348 0.00279 0.00645 0.02934 D10 -3.14102 -0.00149 0.00007 -0.01142 -0.01167 3.13050 D11 -3.11507 0.00008 0.00401 0.00409 0.00829 -3.10678 D12 0.00420 -0.00135 0.00060 -0.01011 -0.00983 -0.00562 D13 -0.02669 0.00043 -0.00411 -0.00149 -0.00578 -0.03246 D14 3.10698 -0.00003 -0.00648 -0.00381 -0.01033 3.09664 D15 3.13863 0.00202 -0.00053 0.01353 0.01317 -3.13139 D16 -0.01089 0.00155 -0.00291 0.01122 0.00861 -0.00228 D17 3.08273 -0.00021 -0.00804 -0.02468 -0.03267 3.05006 D18 -1.07059 -0.00050 -0.01073 -0.03307 -0.04386 -1.11445 D19 0.95582 -0.00137 -0.00672 -0.02770 -0.03511 0.92071 D20 -0.08225 -0.00176 -0.01158 -0.03948 -0.05139 -0.13363 D21 2.04762 -0.00205 -0.01427 -0.04788 -0.06258 1.98504 D22 -2.20916 -0.00292 -0.01026 -0.04251 -0.05383 -2.26299 D23 0.01302 -0.00051 0.00199 -0.00046 0.00160 0.01462 D24 -3.12741 -0.00033 0.00245 0.00099 0.00352 -3.12388 D25 -3.12122 -0.00007 0.00419 0.00165 0.00578 -3.11544 D26 0.02154 0.00011 0.00466 0.00310 0.00770 0.02924 D27 0.07019 0.00103 0.01675 0.03959 0.05675 0.12695 D28 2.10172 0.00128 0.01044 0.02126 0.03115 2.13287 D29 -2.09709 0.00391 0.00527 0.01870 0.02370 -2.07339 D30 -3.07911 0.00058 0.01444 0.03734 0.05233 -3.02679 D31 -1.04758 0.00082 0.00813 0.01901 0.02672 -1.02086 D32 1.03679 0.00346 0.00296 0.01646 0.01927 1.05607 D33 0.00532 0.00018 0.00088 0.00115 0.00206 0.00738 D34 -3.13749 0.00013 0.00090 0.00148 0.00238 -3.13510 D35 -3.13745 0.00000 0.00042 -0.00030 0.00014 -3.13730 D36 0.00293 -0.00005 0.00044 0.00003 0.00046 0.00340 D37 -2.12790 -0.00523 0.08084 0.11717 0.18851 -1.93938 D38 -0.04967 0.00328 0.00426 0.04053 0.04704 -0.00264 D39 -0.02691 -0.00409 -0.01743 -0.07119 -0.09088 -0.11779 D40 -2.20329 0.00222 -0.02358 -0.07504 -0.09996 -2.30325 D41 2.12168 0.00059 -0.01515 -0.05795 -0.07398 2.04770 D42 0.09969 -0.00032 0.01061 0.01716 0.02697 0.12666 D43 -2.07217 0.00168 0.01315 0.03166 0.04482 -2.02734 D44 2.29223 0.00105 0.01281 0.02477 0.03791 2.33014 D45 2.80583 -0.00778 -0.03318 -0.10043 -0.13620 2.66963 D46 0.63398 -0.00577 -0.03064 -0.08593 -0.11835 0.51563 D47 -1.28481 -0.00640 -0.03099 -0.09282 -0.12527 -1.41008 Item Value Threshold Converged? Maximum Force 0.011069 0.000450 NO RMS Force 0.002841 0.000300 NO Maximum Displacement 0.225379 0.001800 NO RMS Displacement 0.041156 0.001200 NO Predicted change in Energy=-2.123380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357293 -4.135712 -0.268054 2 6 0 0.034698 -4.102481 -0.283181 3 6 0 0.734769 -2.873958 -0.297052 4 6 0 0.013289 -1.678394 -0.259699 5 6 0 -1.396234 -1.719837 -0.248886 6 6 0 -2.079948 -2.932572 -0.257397 7 1 0 -1.888584 -5.086169 -0.258372 8 1 0 0.603654 -5.034137 -0.279251 9 1 0 -1.961407 -0.784472 -0.236512 10 1 0 -3.169288 -2.953718 -0.255005 11 8 0 2.062007 -0.284745 -0.372923 12 16 0 3.211098 -1.333654 -0.465263 13 8 0 4.365748 -1.855526 0.245398 14 6 0 0.634851 -0.330886 -0.214365 15 1 0 0.366359 0.374290 -1.033031 16 1 0 0.310569 0.160393 0.731182 17 6 0 2.207186 -2.923150 -0.298151 18 1 0 2.559933 -3.389920 0.653479 19 1 0 2.608955 -3.569988 -1.112845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392470 0.000000 3 C 2.443274 1.414057 0.000000 4 C 2.813712 2.424295 1.396891 0.000000 5 C 2.416265 2.779521 2.423942 1.410174 0.000000 6 C 1.403527 2.416833 2.815607 2.440207 1.392216 7 H 1.088914 2.160388 3.431815 3.902570 3.402160 8 H 2.156990 1.091654 2.164227 3.407333 3.871054 9 H 3.405402 3.872441 3.411596 2.167731 1.092923 10 H 2.163471 3.403818 3.905099 3.428596 2.160144 11 O 5.150976 4.323556 2.910557 2.480388 3.746239 12 S 5.362893 4.217709 2.921136 3.222900 4.628549 13 O 6.181915 4.907768 3.809916 4.385248 5.784736 14 C 4.295139 3.819665 2.546377 1.484645 2.460829 15 H 4.888382 4.551236 3.350897 2.221759 2.847277 16 H 4.715587 4.390573 3.231795 2.109825 2.721944 17 C 3.765199 2.471992 1.473238 2.522713 3.799346 18 H 4.092687 2.786016 2.121544 3.201345 4.388018 19 H 4.094489 2.756572 2.159293 3.323171 4.495667 6 7 8 9 10 6 C 0.000000 7 H 2.162083 0.000000 8 H 3.408632 2.492868 0.000000 9 H 2.151470 4.302370 4.963972 0.000000 10 H 1.089548 2.487481 4.308575 2.482932 0.000000 11 O 4.917329 6.218839 4.969133 4.056623 5.873991 12 S 5.531267 6.334898 4.530666 5.206605 6.586209 13 O 6.554375 7.057443 4.952996 6.435238 7.631068 14 C 3.760420 5.383528 4.703801 2.635675 4.620863 15 H 4.185853 5.958312 5.465855 2.719497 4.917496 16 H 4.032158 5.774246 5.300001 2.644065 4.772805 17 C 4.287338 4.632015 2.651025 4.685607 5.376734 18 H 4.750511 4.847477 2.720379 5.293672 5.817181 19 H 4.808732 4.822529 2.619130 5.423584 5.873991 11 12 13 14 15 11 O 0.000000 12 S 1.558572 0.000000 13 O 2.856028 1.452793 0.000000 14 C 1.436678 2.775886 4.056538 0.000000 15 H 1.935275 3.366299 4.754111 1.113362 0.000000 16 H 2.117718 3.475158 4.554601 1.113811 1.778008 17 C 2.643454 1.887396 2.468736 3.033000 3.847311 18 H 3.308103 2.429780 2.404550 3.717093 4.671762 19 H 3.411665 2.404814 2.805446 3.898222 4.537943 16 17 18 19 16 H 0.000000 17 C 3.763631 0.000000 18 H 4.203617 1.117097 0.000000 19 H 4.753815 1.115143 1.776156 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 2.997421 -1.087980 0.004404 2 6 0 1.680017 -1.537136 0.045371 3 6 0 0.598568 -0.626077 0.046084 4 6 0 0.861788 0.743632 -0.030821 5 6 0 2.198526 1.191255 -0.067633 6 6 0 3.259403 0.289958 -0.046002 7 1 0 3.824417 -1.796367 0.005098 8 1 0 1.468236 -2.607709 0.072404 9 1 0 2.405305 2.263563 -0.110971 10 1 0 4.288792 0.646269 -0.068725 11 8 0 -1.541116 1.346495 0.091377 12 16 0 -2.255681 -0.031841 0.228242 13 8 0 -3.166063 -0.939248 -0.448828 14 6 0 -0.187752 1.791834 -0.093353 15 1 0 -0.171077 2.568053 0.704632 16 1 0 -0.063215 2.339307 -1.055298 17 6 0 -0.765948 -1.180704 0.076343 18 1 0 -0.945491 -1.765946 -0.858089 19 1 0 -0.910777 -1.904378 0.912324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3665968 0.6650726 0.5284592 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 338.5248966594 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001882 0.000194 -0.003385 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.512821942335E-01 A.U. after 18 cycles NFock= 17 Conv=0.74D-08 -V/T= 0.9985 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 0.002069879 0.001519526 0.000340529 2 6 -0.000804079 -0.001022489 -0.000841540 3 6 0.000158440 -0.000635124 0.000325939 4 6 -0.007172356 -0.003527757 -0.006153236 5 6 -0.003065947 0.000193365 -0.000759895 6 6 0.000879391 0.000290561 -0.000163598 7 1 0.000642771 0.000002347 -0.000200061 8 1 -0.001261068 0.000729397 -0.000472910 9 1 0.000658910 -0.001437018 0.000156191 10 1 0.000930237 0.000421311 0.000196390 11 8 -0.013375026 0.018577329 0.007215883 12 16 0.005523675 -0.032297525 -0.005729436 13 8 0.000842715 0.011647752 0.006434480 14 6 0.004458436 0.010091146 0.003578528 15 1 -0.007282765 -0.004668748 -0.002493347 16 1 0.011050690 0.001269687 0.001487775 17 6 0.009075435 -0.001827402 -0.003906865 18 1 0.000350732 -0.000085022 -0.002810783 19 1 -0.003680071 0.000758663 0.003795958 ------------------------------------------------------------------- Cartesian Forces: Max 0.032297525 RMS 0.006580222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018569560 RMS 0.003897993 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.95D-03 DEPred=-2.12D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 2.4000D+00 1.2089D+00 Trust test= 1.39D+00 RLast= 4.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00395 0.01805 0.01828 0.01850 0.02018 Eigenvalues --- 0.02023 0.02124 0.02155 0.02203 0.02291 Eigenvalues --- 0.03349 0.04658 0.05621 0.06357 0.06846 Eigenvalues --- 0.07890 0.08075 0.12575 0.12926 0.13100 Eigenvalues --- 0.15999 0.16011 0.16021 0.16055 0.19357 Eigenvalues --- 0.22004 0.22159 0.22734 0.24285 0.24651 Eigenvalues --- 0.25117 0.33655 0.33683 0.33692 0.33743 Eigenvalues --- 0.34928 0.37149 0.37239 0.37350 0.38554 Eigenvalues --- 0.40127 0.40569 0.40980 0.42727 0.43141 Eigenvalues --- 0.47293 0.48487 0.53494 0.54311 0.65651 Eigenvalues --- 1.18581 RFO step: Lambda=-7.77391736D-03 EMin= 3.94685239D-03 Quartic linear search produced a step of 0.81100. Iteration 1 RMS(Cart)= 0.07025069 RMS(Int)= 0.01379578 Iteration 2 RMS(Cart)= 0.01831321 RMS(Int)= 0.00170315 Iteration 3 RMS(Cart)= 0.00059794 RMS(Int)= 0.00159510 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00159510 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00159510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63139 -0.00274 0.00190 0.00216 0.00422 2.63561 R2 2.65228 -0.00067 0.00183 0.00263 0.00469 2.65697 R3 2.05775 -0.00032 -0.00010 -0.00034 -0.00044 2.05731 R4 2.67218 -0.00073 0.00148 0.00447 0.00588 2.67806 R5 2.06293 -0.00128 0.00122 0.00014 0.00136 2.06429 R6 2.63974 0.00563 -0.00205 0.00446 0.00157 2.64131 R7 2.78402 0.00378 -0.00199 0.00778 0.00590 2.78992 R8 2.66484 0.00060 -0.00022 -0.00049 -0.00087 2.66398 R9 2.80557 0.00809 -0.01088 -0.00566 -0.01734 2.78823 R10 2.63091 -0.00218 0.00129 0.00163 0.00299 2.63390 R11 2.06533 -0.00157 0.00143 -0.00047 0.00096 2.06629 R12 2.05895 -0.00094 0.00056 -0.00059 -0.00002 2.05892 R13 2.94527 0.01857 -0.01991 -0.01029 -0.02978 2.91550 R14 2.71493 -0.00541 0.00853 0.00959 0.01773 2.73266 R15 2.74538 -0.00037 0.00795 0.00399 0.01194 2.75732 R16 3.56666 -0.00350 0.00366 -0.02706 -0.02245 3.54421 R17 2.10395 0.00063 -0.00080 -0.00476 -0.00555 2.09840 R18 2.10480 -0.00139 -0.00082 -0.00891 -0.00973 2.09507 R19 2.11101 -0.00225 0.00296 -0.00036 0.00261 2.11361 R20 2.10731 -0.00454 0.00082 -0.00761 -0.00678 2.10053 A1 2.08786 0.00146 -0.00127 -0.00053 -0.00174 2.08613 A2 2.10443 -0.00131 0.00125 -0.00163 -0.00042 2.10401 A3 2.09087 -0.00015 0.00001 0.00216 0.00213 2.09300 A4 2.11268 0.00019 -0.00063 0.00009 -0.00079 2.11189 A5 2.09509 -0.00081 0.00098 -0.00402 -0.00292 2.09217 A6 2.07540 0.00062 -0.00036 0.00394 0.00370 2.07910 A7 2.08015 -0.00143 0.00180 -0.00030 0.00151 2.08165 A8 2.05534 -0.00200 0.00390 -0.00643 -0.00157 2.05376 A9 2.14695 0.00337 -0.00612 0.00607 -0.00165 2.14529 A10 2.08438 -0.00021 -0.00098 -0.00089 -0.00129 2.08309 A11 2.16687 -0.00022 0.00348 0.01286 0.01403 2.18090 A12 2.03187 0.00042 -0.00253 -0.01199 -0.01280 2.01907 A13 2.11347 -0.00065 0.00090 0.00192 0.00239 2.11585 A14 2.08497 0.00051 0.00000 -0.00017 0.00004 2.08501 A15 2.08474 0.00014 -0.00090 -0.00175 -0.00243 2.08231 A16 2.08737 0.00066 0.00005 0.00001 0.00004 2.08741 A17 2.09228 0.00009 -0.00039 0.00157 0.00119 2.09347 A18 2.10354 -0.00075 0.00034 -0.00158 -0.00123 2.10230 A19 2.37073 -0.00296 0.00004 -0.01705 -0.01791 2.35282 A20 2.49599 -0.01100 -0.11660 -0.17960 -0.29495 2.20105 A21 1.74098 0.00405 -0.00034 0.03349 0.02887 1.76985 A22 1.64778 0.00862 -0.00373 0.08398 0.07033 1.71812 A23 2.02825 -0.00105 -0.00294 -0.01454 -0.02054 2.00771 A24 2.03919 -0.01039 0.02248 -0.01345 0.00848 2.04767 A25 1.88007 0.00976 -0.00274 0.03607 0.03465 1.91472 A26 1.70930 0.00705 -0.02651 0.00347 -0.02222 1.68708 A27 1.94845 -0.00859 0.02334 -0.01612 0.00854 1.95699 A28 1.84902 0.00213 -0.01435 0.00070 -0.01394 1.83508 A29 2.09850 -0.00348 -0.00092 -0.02834 -0.02879 2.06971 A30 1.90595 -0.00094 -0.01082 -0.02072 -0.03272 1.87322 A31 1.96059 0.00139 0.01006 0.01118 0.02231 1.98290 A32 1.83315 0.00202 0.00103 0.02279 0.02303 1.85618 A33 1.80511 0.00232 -0.00468 0.01734 0.01236 1.81747 A34 1.84027 -0.00100 0.00639 0.00298 0.00941 1.84968 D1 -0.00747 -0.00031 -0.00225 -0.00275 -0.00509 -0.01256 D2 3.12859 -0.00054 -0.00376 -0.00266 -0.00661 3.12199 D3 3.14059 -0.00003 -0.00030 -0.00123 -0.00153 3.13906 D4 -0.00653 -0.00025 -0.00182 -0.00114 -0.00305 -0.00959 D5 -0.01090 0.00031 -0.00118 0.00573 0.00460 -0.00630 D6 3.13158 0.00033 -0.00144 0.00617 0.00478 3.13636 D7 3.12428 0.00002 -0.00311 0.00421 0.00106 3.12534 D8 -0.01643 0.00004 -0.00337 0.00465 0.00124 -0.01519 D9 0.02934 -0.00024 0.00523 -0.00604 -0.00073 0.02861 D10 3.13050 -0.00186 -0.00946 -0.02358 -0.03360 3.09690 D11 -3.10678 -0.00002 0.00673 -0.00611 0.00079 -3.10599 D12 -0.00562 -0.00163 -0.00797 -0.02364 -0.03207 -0.03770 D13 -0.03246 0.00072 -0.00468 0.01169 0.00700 -0.02547 D14 3.09664 0.00036 -0.00838 0.01004 0.00182 3.09846 D15 -3.13139 0.00257 0.01068 0.03051 0.04166 -3.08972 D16 -0.00228 0.00220 0.00698 0.02886 0.03648 0.03421 D17 3.05006 0.00007 -0.02649 -0.02494 -0.05130 2.99876 D18 -1.11445 -0.00062 -0.03557 -0.03352 -0.06881 -1.18326 D19 0.92071 -0.00162 -0.02847 -0.03632 -0.06517 0.85554 D20 -0.13363 -0.00174 -0.04168 -0.04336 -0.08538 -0.21901 D21 1.98504 -0.00243 -0.05075 -0.05195 -0.10289 1.88216 D22 -2.26299 -0.00343 -0.04366 -0.05475 -0.09924 -2.36223 D23 0.01462 -0.00069 0.00130 -0.00885 -0.00760 0.00702 D24 -3.12388 -0.00043 0.00286 -0.00819 -0.00528 -3.12916 D25 -3.11544 -0.00034 0.00469 -0.00749 -0.00307 -3.11851 D26 0.02924 -0.00009 0.00625 -0.00683 -0.00075 0.02849 D27 0.12695 0.00102 0.04603 0.02588 0.07270 0.19965 D28 2.13287 0.00173 0.02526 0.00870 0.03322 2.16610 D29 -2.07339 0.00515 0.01922 0.02817 0.04764 -2.02575 D30 -3.02679 0.00066 0.04244 0.02434 0.06776 -2.95902 D31 -1.02086 0.00137 0.02167 0.00716 0.02828 -0.99258 D32 1.05607 0.00479 0.01563 0.02663 0.04270 1.09876 D33 0.00738 0.00016 0.00167 0.00004 0.00175 0.00913 D34 -3.13510 0.00014 0.00193 -0.00041 0.00157 -3.13354 D35 -3.13730 -0.00010 0.00012 -0.00062 -0.00056 -3.13787 D36 0.00340 -0.00011 0.00038 -0.00106 -0.00074 0.00265 D37 -1.93938 -0.00906 0.15288 -0.02301 0.12091 -1.81847 D38 -0.00264 0.00487 0.03815 0.05361 0.09393 0.09129 D39 -0.11779 -0.00529 -0.07371 -0.07520 -0.15034 -0.26813 D40 -2.30325 0.00308 -0.08107 -0.05356 -0.13561 -2.43886 D41 2.04770 -0.00009 -0.06000 -0.05118 -0.11196 1.93574 D42 0.12666 -0.00121 0.02188 0.00782 0.02839 0.15505 D43 -2.02734 0.00075 0.03635 0.03597 0.07252 -1.95483 D44 2.33014 0.00025 0.03074 0.01814 0.04872 2.37886 D45 2.66963 -0.00799 -0.11046 -0.13920 -0.25223 2.41741 D46 0.51563 -0.00603 -0.09598 -0.11105 -0.20810 0.30753 D47 -1.41008 -0.00652 -0.10159 -0.12888 -0.23190 -1.64197 Item Value Threshold Converged? Maximum Force 0.018570 0.000450 NO RMS Force 0.003898 0.000300 NO Maximum Displacement 0.472890 0.001800 NO RMS Displacement 0.083973 0.001200 NO Predicted change in Energy=-6.904984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367012 -4.135527 -0.283656 2 6 0 0.026960 -4.118957 -0.325775 3 6 0 0.742453 -2.895707 -0.335676 4 6 0 0.037149 -1.690900 -0.267771 5 6 0 -1.371596 -1.716506 -0.222150 6 6 0 -2.073263 -2.920734 -0.235149 7 1 0 -1.909316 -5.079511 -0.278692 8 1 0 0.581928 -5.059659 -0.344998 9 1 0 -1.925551 -0.774689 -0.180828 10 1 0 -3.162424 -2.925559 -0.207003 11 8 0 2.071924 -0.320143 -0.501172 12 16 0 3.190933 -1.380061 -0.569505 13 8 0 4.224577 -1.605284 0.435415 14 6 0 0.654367 -0.351685 -0.217226 15 1 0 0.350677 0.379221 -0.996065 16 1 0 0.410907 0.135936 0.748218 17 6 0 2.217184 -2.963859 -0.322612 18 1 0 2.523106 -3.369494 0.673812 19 1 0 2.637358 -3.661520 -1.079098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394706 0.000000 3 C 2.447386 1.417169 0.000000 4 C 2.819241 2.428770 1.397721 0.000000 5 C 2.419807 2.781810 2.423346 1.409715 0.000000 6 C 1.406010 2.419687 2.817621 2.442825 1.393797 7 H 1.088680 2.161954 3.435713 3.907880 3.406192 8 H 2.157811 1.092373 2.169917 3.413397 3.874018 9 H 3.408485 3.875233 3.411882 2.167762 1.093432 10 H 2.166427 3.407415 3.907111 3.430064 2.160811 11 O 5.141084 4.317827 2.903173 2.464501 3.726327 12 S 5.333775 4.191859 2.889102 3.183397 4.588084 13 O 6.179406 4.951561 3.792751 4.246923 5.635771 14 C 4.290436 3.820701 2.548301 1.475470 2.442803 15 H 4.882717 4.559351 3.363741 2.216780 2.820858 16 H 4.740375 4.405109 3.236605 2.123502 2.747812 17 C 3.771045 2.476155 1.476363 2.525071 3.800700 18 H 4.078795 2.791347 2.101016 3.143922 4.324792 19 H 4.110035 2.755163 2.174813 3.361946 4.537527 6 7 8 9 10 6 C 0.000000 7 H 2.165431 0.000000 8 H 3.411320 2.492205 0.000000 9 H 2.151809 4.305965 4.967431 0.000000 10 H 1.089536 2.492976 4.312029 2.481286 0.000000 11 O 4.900655 6.208973 4.970662 4.035968 5.854326 12 S 5.495200 6.307380 4.516276 5.166812 6.548673 13 O 6.468605 7.085538 5.080418 6.236483 7.531508 14 C 3.747039 5.378530 4.710265 2.614619 4.603567 15 H 4.164635 5.951466 5.482588 2.679054 4.887338 16 H 4.059722 5.799902 5.312116 2.674210 4.801447 17 C 4.291555 4.637447 2.658372 4.687731 5.380986 18 H 4.706826 4.845388 2.768177 5.220534 5.770457 19 H 4.842619 4.829450 2.592004 5.473648 5.910978 11 12 13 14 15 11 O 0.000000 12 S 1.542814 0.000000 13 O 2.676321 1.459112 0.000000 14 C 1.446060 2.759678 3.839772 0.000000 15 H 1.922686 3.368097 4.581974 1.110423 0.000000 16 H 2.127901 3.429750 4.204018 1.108661 1.762197 17 C 2.653717 1.875515 2.539677 3.045810 3.887617 18 H 3.298892 2.439195 2.462575 3.659687 4.643361 19 H 3.437806 2.402329 3.006846 3.953490 4.643640 16 17 18 19 16 H 0.000000 17 C 3.744067 0.000000 18 H 4.093283 1.118476 0.000000 19 H 4.766219 1.111553 1.780738 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.023333 -1.021042 0.002514 2 6 0 1.721243 -1.516487 0.068088 3 6 0 0.606398 -0.641567 0.066707 4 6 0 0.818965 0.736048 -0.036343 5 6 0 2.138083 1.228432 -0.105495 6 6 0 3.233282 0.366673 -0.081353 7 1 0 3.874531 -1.699770 0.006423 8 1 0 1.551001 -2.594500 0.114836 9 1 0 2.306778 2.306576 -0.174339 10 1 0 4.247710 0.761449 -0.127982 11 8 0 -1.575031 1.269075 0.205382 12 16 0 -2.225578 -0.125720 0.313138 13 8 0 -3.112943 -0.738940 -0.669488 14 6 0 -0.247636 1.753425 -0.102053 15 1 0 -0.226945 2.563348 0.657313 16 1 0 -0.208930 2.272934 -1.080695 17 6 0 -0.740150 -1.246774 0.080121 18 1 0 -0.884369 -1.760322 -0.902966 19 1 0 -0.867851 -2.031517 0.856923 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3915320 0.6691252 0.5392811 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 339.2861465120 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.012168 -0.000241 -0.007925 Ang= -1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.591570025846E-01 A.U. after 19 cycles NFock= 18 Conv=0.28D-08 -V/T= 0.9983 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 0.003719778 0.004134697 0.000376343 2 6 -0.002105159 0.001376471 -0.001521736 3 6 -0.000010082 -0.003765621 0.000375595 4 6 -0.010973827 -0.008269058 -0.004708335 5 6 -0.005849242 -0.002295339 -0.001330174 6 6 0.003042457 -0.000325821 -0.000317241 7 1 0.000560473 0.000182421 -0.000201734 8 1 -0.001228729 0.001582076 -0.000462774 9 1 0.000627719 -0.001603880 0.000169455 10 1 0.001083555 0.000229862 0.000212027 11 8 -0.029761093 0.030439931 0.005747660 12 16 0.019028409 -0.039144546 0.000526084 13 8 -0.001242278 0.006406674 0.002769618 14 6 0.014208760 0.014044171 0.000034454 15 1 -0.009115027 -0.003158847 -0.003999789 16 1 0.010997343 -0.000164450 0.003387852 17 6 0.008772323 -0.000218866 -0.001284705 18 1 0.002627367 0.000077476 -0.002748540 19 1 -0.004382748 0.000472646 0.002975940 ------------------------------------------------------------------- Cartesian Forces: Max 0.039144546 RMS 0.009249849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035173247 RMS 0.004961128 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -7.87D-03 DEPred=-6.90D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-01 DXNew= 2.4000D+00 1.9172D+00 Trust test= 1.14D+00 RLast= 6.39D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00729 0.01773 0.01832 0.01893 0.02020 Eigenvalues --- 0.02027 0.02124 0.02155 0.02203 0.02291 Eigenvalues --- 0.03217 0.04415 0.05183 0.06523 0.07430 Eigenvalues --- 0.07767 0.08235 0.12160 0.12561 0.13232 Eigenvalues --- 0.13297 0.16000 0.16016 0.16027 0.16055 Eigenvalues --- 0.22002 0.22077 0.22688 0.23885 0.24565 Eigenvalues --- 0.24912 0.33651 0.33679 0.33683 0.33698 Eigenvalues --- 0.34977 0.37154 0.37230 0.37285 0.38227 Eigenvalues --- 0.40010 0.40476 0.41005 0.42469 0.43241 Eigenvalues --- 0.47147 0.48486 0.52043 0.54364 0.65183 Eigenvalues --- 1.16566 RFO step: Lambda=-7.55948620D-03 EMin= 7.28676472D-03 Quartic linear search produced a step of 0.47726. Iteration 1 RMS(Cart)= 0.06330978 RMS(Int)= 0.00586800 Iteration 2 RMS(Cart)= 0.00599430 RMS(Int)= 0.00096889 Iteration 3 RMS(Cart)= 0.00005891 RMS(Int)= 0.00096818 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00096818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63561 -0.00540 0.00202 -0.00531 -0.00319 2.63242 R2 2.65697 -0.00360 0.00224 -0.00568 -0.00326 2.65372 R3 2.05731 -0.00044 -0.00021 -0.00042 -0.00063 2.05668 R4 2.67806 -0.00429 0.00281 -0.00374 -0.00101 2.67705 R5 2.06429 -0.00198 0.00065 -0.00405 -0.00340 2.06089 R6 2.64131 0.00609 0.00075 0.00670 0.00730 2.64861 R7 2.78992 0.00338 0.00282 0.00835 0.01145 2.80137 R8 2.66398 0.00218 -0.00041 0.00127 0.00076 2.66473 R9 2.78823 0.01513 -0.00828 0.02232 0.01389 2.80212 R10 2.63390 -0.00447 0.00143 -0.00363 -0.00212 2.63177 R11 2.06629 -0.00169 0.00046 -0.00433 -0.00387 2.06242 R12 2.05892 -0.00108 -0.00001 -0.00240 -0.00241 2.05651 R13 2.91550 0.03517 -0.01421 0.03578 0.02143 2.93692 R14 2.73266 -0.00899 0.00846 -0.01341 -0.00487 2.72779 R15 2.75732 0.00004 0.00570 -0.00346 0.00224 2.75956 R16 3.54421 -0.00619 -0.01072 -0.02023 -0.03103 3.51318 R17 2.09840 0.00322 -0.00265 0.00097 -0.00168 2.09671 R18 2.09507 0.00046 -0.00464 -0.00668 -0.01132 2.08374 R19 2.11361 -0.00176 0.00124 -0.00747 -0.00622 2.10739 R20 2.10053 -0.00398 -0.00324 -0.01486 -0.01809 2.08244 A1 2.08613 0.00221 -0.00083 0.00344 0.00265 2.08877 A2 2.10401 -0.00152 -0.00020 -0.00451 -0.00473 2.09928 A3 2.09300 -0.00069 0.00102 0.00108 0.00208 2.09508 A4 2.11189 0.00104 -0.00038 0.00185 0.00125 2.11314 A5 2.09217 -0.00078 -0.00139 -0.00503 -0.00631 2.08586 A6 2.07910 -0.00026 0.00177 0.00317 0.00505 2.08415 A7 2.08165 -0.00177 0.00072 -0.00419 -0.00350 2.07815 A8 2.05376 -0.00299 -0.00075 -0.01350 -0.01365 2.04012 A9 2.14529 0.00467 -0.00079 0.01846 0.01685 2.16214 A10 2.08309 -0.00119 -0.00062 0.00089 0.00041 2.08350 A11 2.18090 -0.00078 0.00670 0.00267 0.00822 2.18912 A12 2.01907 0.00197 -0.00611 -0.00349 -0.00860 2.01047 A13 2.11585 -0.00093 0.00114 -0.00115 -0.00029 2.11556 A14 2.08501 0.00075 0.00002 0.00089 0.00104 2.08605 A15 2.08231 0.00018 -0.00116 0.00026 -0.00076 2.08155 A16 2.08741 0.00067 0.00002 -0.00027 -0.00024 2.08717 A17 2.09347 -0.00010 0.00057 0.00188 0.00245 2.09592 A18 2.10230 -0.00057 -0.00059 -0.00161 -0.00221 2.10010 A19 2.35282 -0.00709 -0.00855 -0.02741 -0.03741 2.31542 A20 2.20105 -0.00557 -0.14077 -0.05120 -0.19324 2.00781 A21 1.76985 0.00489 0.01378 0.03808 0.05150 1.82136 A22 1.71812 0.00516 0.03357 0.06294 0.10126 1.81937 A23 2.00771 0.00005 -0.00980 0.00081 -0.01042 1.99729 A24 2.04767 -0.01020 0.00405 -0.07094 -0.06544 1.98223 A25 1.91472 0.00710 0.01654 0.04318 0.05929 1.97401 A26 1.68708 0.00717 -0.01061 0.06370 0.05282 1.73990 A27 1.95699 -0.00836 0.00408 -0.07782 -0.07205 1.88494 A28 1.83508 0.00342 -0.00665 0.03738 0.03201 1.86710 A29 2.06971 -0.00230 -0.01374 -0.02958 -0.04428 2.02543 A30 1.87322 0.00143 -0.01562 0.00910 -0.00586 1.86736 A31 1.98290 -0.00064 0.01065 -0.00953 0.00155 1.98446 A32 1.85618 -0.00027 0.01099 0.01413 0.02434 1.88052 A33 1.81747 0.00286 0.00590 0.02544 0.03182 1.84928 A34 1.84968 -0.00107 0.00449 -0.00676 -0.00285 1.84683 D1 -0.01256 -0.00017 -0.00243 0.00359 0.00114 -0.01142 D2 3.12199 -0.00052 -0.00315 0.00249 -0.00088 3.12110 D3 3.13906 0.00010 -0.00073 0.00246 0.00183 3.14088 D4 -0.00959 -0.00025 -0.00146 0.00136 -0.00019 -0.00978 D5 -0.00630 0.00042 0.00220 0.00881 0.01118 0.00488 D6 3.13636 0.00032 0.00228 0.00702 0.00940 -3.13743 D7 3.12534 0.00014 0.00051 0.00991 0.01046 3.13579 D8 -0.01519 0.00005 0.00059 0.00812 0.00867 -0.00652 D9 0.02861 -0.00066 -0.00035 -0.02107 -0.02166 0.00695 D10 3.09690 -0.00170 -0.01604 -0.00872 -0.02525 3.07164 D11 -3.10599 -0.00032 0.00038 -0.01994 -0.01959 -3.12558 D12 -0.03770 -0.00136 -0.01531 -0.00760 -0.02319 -0.06089 D13 -0.02547 0.00116 0.00334 0.02563 0.02939 0.00392 D14 3.09846 0.00102 0.00087 0.03103 0.03219 3.13065 D15 -3.08972 0.00262 0.01988 0.01408 0.03468 -3.05505 D16 0.03421 0.00247 0.01741 0.01948 0.03748 0.07168 D17 2.99876 0.00019 -0.02448 -0.01233 -0.03645 2.96230 D18 -1.18326 -0.00057 -0.03284 -0.00631 -0.03848 -1.22174 D19 0.85554 -0.00132 -0.03110 -0.01418 -0.04488 0.81065 D20 -0.21901 -0.00120 -0.04075 -0.00059 -0.04125 -0.26026 D21 1.88216 -0.00195 -0.04910 0.00542 -0.04327 1.83888 D22 -2.36223 -0.00270 -0.04737 -0.00244 -0.04968 -2.41191 D23 0.00702 -0.00086 -0.00363 -0.01348 -0.01747 -0.01046 D24 -3.12916 -0.00052 -0.00252 -0.01295 -0.01563 3.13839 D25 -3.11851 -0.00070 -0.00146 -0.01844 -0.02015 -3.13866 D26 0.02849 -0.00036 -0.00036 -0.01791 -0.01831 0.01018 D27 0.19965 0.00064 0.03470 -0.01981 0.01571 0.21536 D28 2.16610 0.00291 0.01586 0.01477 0.03152 2.19762 D29 -2.02575 0.00591 0.02274 0.04878 0.07250 -1.95325 D30 -2.95902 0.00047 0.03234 -0.01456 0.01847 -2.94055 D31 -0.99258 0.00274 0.01350 0.02003 0.03429 -0.95829 D32 1.09876 0.00574 0.02038 0.05403 0.07527 1.17403 D33 0.00913 0.00005 0.00083 -0.00397 -0.00308 0.00605 D34 -3.13354 0.00015 0.00075 -0.00217 -0.00129 -3.13482 D35 -3.13787 -0.00028 -0.00027 -0.00450 -0.00491 3.14041 D36 0.00265 -0.00019 -0.00035 -0.00270 -0.00312 -0.00046 D37 -1.81847 -0.00442 0.05771 -0.09314 -0.03023 -1.84870 D38 0.09129 0.00392 0.04483 -0.00173 0.04215 0.13345 D39 -0.26813 -0.00318 -0.07175 0.01522 -0.05451 -0.32264 D40 -2.43886 0.00436 -0.06472 0.05856 -0.00518 -2.44404 D41 1.93574 -0.00060 -0.05343 0.00768 -0.04309 1.89265 D42 0.15505 -0.00161 0.01355 -0.00791 0.00513 0.16018 D43 -1.95483 -0.00175 0.03461 -0.01163 0.02298 -1.93185 D44 2.37886 -0.00165 0.02325 -0.02018 0.00200 2.38085 D45 2.41741 -0.00389 -0.12038 -0.02538 -0.14462 2.27279 D46 0.30753 -0.00403 -0.09932 -0.02910 -0.12677 0.18076 D47 -1.64197 -0.00393 -0.11067 -0.03765 -0.14775 -1.78972 Item Value Threshold Converged? Maximum Force 0.035173 0.000450 NO RMS Force 0.004961 0.000300 NO Maximum Displacement 0.411706 0.001800 NO RMS Displacement 0.064824 0.001200 NO Predicted change in Energy=-5.857644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369333 -4.128244 -0.307165 2 6 0 0.022629 -4.123778 -0.361218 3 6 0 0.751107 -2.908911 -0.344879 4 6 0 0.052074 -1.696748 -0.264510 5 6 0 -1.356328 -1.713611 -0.197084 6 6 0 -2.065727 -2.911820 -0.221319 7 1 0 -1.916048 -5.069203 -0.321170 8 1 0 0.561448 -5.070773 -0.408439 9 1 0 -1.902910 -0.771246 -0.131403 10 1 0 -3.152984 -2.907727 -0.174805 11 8 0 2.074838 -0.326514 -0.554640 12 16 0 3.166349 -1.432270 -0.590681 13 8 0 4.128048 -1.387418 0.507312 14 6 0 0.669777 -0.349306 -0.224592 15 1 0 0.283608 0.339130 -1.004332 16 1 0 0.539455 0.157820 0.745829 17 6 0 2.229473 -3.013988 -0.313789 18 1 0 2.507507 -3.401734 0.694172 19 1 0 2.637375 -3.738296 -1.037217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393019 0.000000 3 C 2.446315 1.416632 0.000000 4 C 2.816805 2.429134 1.401587 0.000000 5 C 2.417176 2.781613 2.427317 1.410116 0.000000 6 C 1.404287 2.418604 2.819544 2.441996 1.392673 7 H 1.088346 2.157290 3.432366 3.905146 3.404215 8 H 2.150938 1.090576 2.171096 3.415293 3.872090 9 H 3.403679 3.872982 3.414526 2.167079 1.091383 10 H 2.165316 3.405591 3.907793 3.427377 2.157401 11 O 5.135826 4.320669 2.909474 2.460343 3.718169 12 S 5.284039 4.144857 2.841528 3.142459 4.548481 13 O 6.196507 5.009638 3.800645 4.159923 5.539040 14 C 4.294783 3.831984 2.563720 1.482819 2.442783 15 H 4.814113 4.516552 3.347118 2.178473 2.748597 16 H 4.808597 4.452498 3.261791 2.167428 2.825833 17 C 3.767362 2.470636 1.482422 2.545313 3.816094 18 H 4.069445 2.794604 2.099391 3.139299 4.309678 19 H 4.091301 2.728088 2.173757 3.383605 4.555748 6 7 8 9 10 6 C 0.000000 7 H 2.164873 0.000000 8 H 3.405605 2.479033 0.000000 9 H 2.148639 4.302164 4.963441 0.000000 10 H 1.088259 2.494677 4.304690 2.475706 0.000000 11 O 4.892768 6.202803 4.981939 4.024846 5.842692 12 S 5.449781 6.255451 4.478552 5.132765 6.502607 13 O 6.420090 7.125519 5.208295 6.095907 7.469274 14 C 3.748262 5.382680 4.726287 2.608723 4.600163 15 H 4.086705 5.878372 5.449710 2.603036 4.800037 16 H 4.140656 5.872797 5.354531 2.756418 4.886639 17 C 4.297410 4.627019 2.649836 4.705289 5.385299 18 H 4.689628 4.835205 2.790804 5.201233 5.748071 19 H 4.844370 4.797676 2.545649 5.498916 5.912855 11 12 13 14 15 11 O 0.000000 12 S 1.554154 0.000000 13 O 2.543410 1.460297 0.000000 14 C 1.443484 2.745852 3.684155 0.000000 15 H 1.963112 3.408689 4.477249 1.109534 0.000000 16 H 2.069589 3.348913 3.914416 1.102668 1.778031 17 C 2.702672 1.859096 2.631449 3.088873 3.937847 18 H 3.347195 2.442070 2.592015 3.679497 4.671692 19 H 3.491359 2.407688 3.183443 4.002132 4.708153 16 17 18 19 16 H 0.000000 17 C 3.746908 0.000000 18 H 4.067717 1.115184 0.000000 19 H 4.770770 1.101978 1.768572 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.035267 -0.966674 -0.001453 2 6 0 1.749051 -1.496442 0.072679 3 6 0 0.609757 -0.654581 0.061456 4 6 0 0.788706 0.732227 -0.034396 5 6 0 2.094705 1.256731 -0.122081 6 6 0 3.210079 0.423002 -0.102762 7 1 0 3.901535 -1.625439 0.008843 8 1 0 1.615804 -2.577227 0.131891 9 1 0 2.236682 2.336042 -0.199843 10 1 0 4.211777 0.843760 -0.164992 11 8 0 -1.601640 1.223587 0.278817 12 16 0 -2.184323 -0.216086 0.335541 13 8 0 -3.102202 -0.554498 -0.748637 14 6 0 -0.299503 1.738798 -0.071386 15 1 0 -0.198282 2.530229 0.699624 16 1 0 -0.385213 2.247697 -1.045835 17 6 0 -0.715154 -1.319486 0.052189 18 1 0 -0.834665 -1.793975 -0.949915 19 1 0 -0.805187 -2.137869 0.784651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3974691 0.6741657 0.5461288 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 339.6432493622 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.014008 -0.001103 -0.005885 Ang= -1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.653686819893E-01 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 0.9981 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 0.002255331 0.002738913 0.000324533 2 6 -0.001425695 0.002028695 -0.001354060 3 6 -0.000684330 -0.003067426 0.000469069 4 6 -0.007405102 -0.007498731 0.000291846 5 6 -0.003571092 -0.002343210 -0.001702305 6 6 0.002251554 -0.000288899 -0.000387295 7 1 -0.000022662 -0.000047525 -0.000126187 8 1 -0.000189519 0.000945373 -0.000290800 9 1 0.000218480 -0.000503938 0.000206943 10 1 0.000213902 -0.000025229 0.000208539 11 8 -0.035261072 0.030013769 -0.001896854 12 16 0.027173575 -0.031256745 -0.001649959 13 8 -0.001972149 -0.002330749 0.002853093 14 6 0.015516468 0.007158843 -0.002215301 15 1 -0.004163550 -0.000184084 -0.002379532 16 1 0.003672078 -0.001499850 0.004272403 17 6 0.002226528 0.007077029 0.005115333 18 1 0.003162718 -0.000201008 -0.001073950 19 1 -0.001995461 -0.000715230 -0.000665516 ------------------------------------------------------------------- Cartesian Forces: Max 0.035261072 RMS 0.008889627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038432129 RMS 0.004415476 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -6.21D-03 DEPred=-5.86D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 3.2243D+00 1.2551D+00 Trust test= 1.06D+00 RLast= 4.18D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00752 0.01797 0.01832 0.01892 0.02019 Eigenvalues --- 0.02023 0.02122 0.02154 0.02203 0.02290 Eigenvalues --- 0.03488 0.05024 0.05080 0.06717 0.07651 Eigenvalues --- 0.08105 0.09074 0.10285 0.12454 0.12893 Eigenvalues --- 0.13341 0.15999 0.16017 0.16025 0.16055 Eigenvalues --- 0.22002 0.22290 0.22770 0.23592 0.24406 Eigenvalues --- 0.24820 0.33649 0.33668 0.33684 0.33707 Eigenvalues --- 0.35044 0.37129 0.37206 0.37253 0.37977 Eigenvalues --- 0.39985 0.40410 0.41023 0.42422 0.43213 Eigenvalues --- 0.46051 0.48494 0.50539 0.54070 0.64431 Eigenvalues --- 1.01498 RFO step: Lambda=-4.45312720D-03 EMin= 7.52018339D-03 Quartic linear search produced a step of 0.25710. Iteration 1 RMS(Cart)= 0.03787977 RMS(Int)= 0.00169814 Iteration 2 RMS(Cart)= 0.00166315 RMS(Int)= 0.00029400 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00029399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63242 -0.00307 -0.00082 -0.00379 -0.00457 2.62786 R2 2.65372 -0.00265 -0.00084 -0.00422 -0.00497 2.64875 R3 2.05668 0.00005 -0.00016 0.00083 0.00067 2.05735 R4 2.67705 -0.00339 -0.00026 -0.00616 -0.00646 2.67059 R5 2.06089 -0.00090 -0.00087 -0.00202 -0.00289 2.05800 R6 2.64861 0.00110 0.00188 -0.00606 -0.00431 2.64431 R7 2.80137 0.00156 0.00294 -0.00340 -0.00038 2.80100 R8 2.66473 0.00166 0.00019 0.00013 0.00028 2.66501 R9 2.80212 0.01025 0.00357 0.01561 0.01908 2.82120 R10 2.63177 -0.00276 -0.00055 -0.00276 -0.00326 2.62851 R11 2.06242 -0.00053 -0.00100 -0.00183 -0.00282 2.05959 R12 2.05651 -0.00020 -0.00062 -0.00025 -0.00087 2.05564 R13 2.93692 0.03843 0.00551 0.04136 0.04687 2.98380 R14 2.72779 -0.00791 -0.00125 -0.02052 -0.02176 2.70603 R15 2.75956 0.00077 0.00058 0.00333 0.00390 2.76346 R16 3.51318 -0.00616 -0.00798 0.02007 0.01213 3.52531 R17 2.09671 0.00301 -0.00043 0.00586 0.00543 2.10214 R18 2.08374 0.00264 -0.00291 0.00578 0.00287 2.08661 R19 2.10739 -0.00011 -0.00160 -0.00295 -0.00455 2.10285 R20 2.08244 0.00017 -0.00465 -0.00310 -0.00775 2.07469 A1 2.08877 0.00099 0.00068 0.00213 0.00281 2.09158 A2 2.09928 -0.00051 -0.00122 -0.00091 -0.00213 2.09715 A3 2.09508 -0.00048 0.00053 -0.00120 -0.00066 2.09441 A4 2.11314 0.00099 0.00032 -0.00006 0.00013 2.11327 A5 2.08586 -0.00018 -0.00162 0.00181 0.00025 2.08611 A6 2.08415 -0.00081 0.00130 -0.00176 -0.00039 2.08376 A7 2.07815 -0.00095 -0.00090 -0.00145 -0.00237 2.07578 A8 2.04012 -0.00195 -0.00351 0.00262 -0.00059 2.03952 A9 2.16214 0.00288 0.00433 -0.00032 0.00367 2.16581 A10 2.08350 -0.00056 0.00011 0.00369 0.00382 2.08732 A11 2.18912 -0.00148 0.00211 -0.01555 -0.01394 2.17518 A12 2.01047 0.00204 -0.00221 0.01200 0.01021 2.02068 A13 2.11556 -0.00049 -0.00007 -0.00376 -0.00397 2.11159 A14 2.08605 0.00032 0.00027 0.00110 0.00144 2.08749 A15 2.08155 0.00017 -0.00020 0.00267 0.00254 2.08409 A16 2.08717 0.00001 -0.00006 -0.00052 -0.00058 2.08659 A17 2.09592 -0.00002 0.00063 0.00002 0.00064 2.09656 A18 2.10010 0.00001 -0.00057 0.00050 -0.00007 2.10003 A19 2.31542 -0.00610 -0.00962 -0.01498 -0.02484 2.29057 A20 2.00781 0.00200 -0.04968 -0.01772 -0.06843 1.93938 A21 1.82136 -0.00154 0.01324 -0.01395 -0.00138 1.81998 A22 1.81937 -0.00430 0.02603 -0.05637 -0.03054 1.78883 A23 1.99729 0.00275 -0.00268 0.01915 0.01588 2.01317 A24 1.98223 -0.00332 -0.01683 -0.03684 -0.05325 1.92898 A25 1.97401 -0.00083 0.01524 -0.00130 0.01411 1.98812 A26 1.73990 0.00145 0.01358 0.02314 0.03700 1.77690 A27 1.88494 -0.00250 -0.01852 -0.02933 -0.04704 1.83790 A28 1.86710 0.00273 0.00823 0.02822 0.03719 1.90429 A29 2.02543 0.00324 -0.01138 0.00973 -0.00178 2.02365 A30 1.86736 0.00153 -0.00151 0.02289 0.02137 1.88873 A31 1.98446 -0.00267 0.00040 -0.01505 -0.01445 1.97001 A32 1.88052 -0.00189 0.00626 -0.00935 -0.00340 1.87713 A33 1.84928 -0.00038 0.00818 -0.00614 0.00212 1.85140 A34 1.84683 -0.00012 -0.00073 -0.00330 -0.00409 1.84274 D1 -0.01142 0.00002 0.00029 0.00487 0.00517 -0.00625 D2 3.12110 -0.00010 -0.00023 0.00341 0.00306 3.12417 D3 3.14088 0.00008 0.00047 0.00294 0.00347 -3.13883 D4 -0.00978 -0.00004 -0.00005 0.00148 0.00137 -0.00841 D5 0.00488 0.00021 0.00287 0.00386 0.00683 0.01171 D6 -3.13743 0.00018 0.00242 0.00254 0.00498 -3.13245 D7 3.13579 0.00015 0.00269 0.00579 0.00852 -3.13888 D8 -0.00652 0.00012 0.00223 0.00447 0.00667 0.00015 D9 0.00695 -0.00045 -0.00557 -0.01284 -0.01850 -0.01155 D10 3.07164 -0.00050 -0.00649 -0.00111 -0.00793 3.06371 D11 -3.12558 -0.00033 -0.00504 -0.01139 -0.01640 3.14120 D12 -0.06089 -0.00039 -0.00596 0.00034 -0.00583 -0.06671 D13 0.00392 0.00061 0.00756 0.01194 0.01969 0.02361 D14 3.13065 0.00061 0.00828 0.02400 0.03246 -3.12008 D15 -3.05505 0.00091 0.00892 -0.00080 0.00852 -3.04653 D16 0.07168 0.00091 0.00964 0.01126 0.02129 0.09297 D17 2.96230 -0.00107 -0.00937 -0.04539 -0.05432 2.90798 D18 -1.22174 -0.00028 -0.00989 -0.03414 -0.04377 -1.26551 D19 0.81065 -0.00095 -0.01154 -0.03191 -0.04336 0.76729 D20 -0.26026 -0.00133 -0.01060 -0.03308 -0.04345 -0.30371 D21 1.83888 -0.00054 -0.01113 -0.02183 -0.03290 1.80599 D22 -2.41191 -0.00121 -0.01277 -0.01960 -0.03249 -2.44440 D23 -0.01046 -0.00038 -0.00449 -0.00339 -0.00803 -0.01848 D24 3.13839 -0.00031 -0.00402 -0.00505 -0.00909 3.12930 D25 -3.13866 -0.00035 -0.00518 -0.01403 -0.01950 3.12502 D26 0.01018 -0.00028 -0.00471 -0.01569 -0.02056 -0.01038 D27 0.21536 0.00084 0.00404 0.03263 0.03731 0.25267 D28 2.19762 0.00229 0.00810 0.05009 0.05831 2.25592 D29 -1.95325 0.00271 0.01864 0.05822 0.07712 -1.87612 D30 -2.94055 0.00082 0.00475 0.04419 0.04960 -2.89095 D31 -0.95829 0.00227 0.00882 0.06165 0.07060 -0.88769 D32 1.17403 0.00269 0.01935 0.06978 0.08942 1.26345 D33 0.00605 -0.00004 -0.00079 -0.00465 -0.00545 0.00060 D34 -3.13482 -0.00001 -0.00033 -0.00332 -0.00360 -3.13842 D35 3.14041 -0.00010 -0.00126 -0.00300 -0.00439 3.13601 D36 -0.00046 -0.00007 -0.00080 -0.00168 -0.00254 -0.00301 D37 -1.84870 0.00507 -0.00777 0.11295 0.10534 -1.74336 D38 0.13345 -0.00011 0.01084 0.02781 0.03831 0.17175 D39 -0.32264 0.00010 -0.01401 -0.05333 -0.06703 -0.38967 D40 -2.44404 0.00183 -0.00133 -0.03312 -0.03464 -2.47869 D41 1.89265 -0.00098 -0.01108 -0.06457 -0.07475 1.81789 D42 0.16018 0.00033 0.00132 0.01431 0.01498 0.17516 D43 -1.93185 -0.00233 0.00591 -0.01452 -0.00891 -1.94076 D44 2.38085 -0.00117 0.00051 -0.00371 -0.00372 2.37713 D45 2.27279 -0.00005 -0.03718 -0.03738 -0.07439 2.19840 D46 0.18076 -0.00272 -0.03259 -0.06621 -0.09828 0.08248 D47 -1.78972 -0.00156 -0.03799 -0.05540 -0.09309 -1.88281 Item Value Threshold Converged? Maximum Force 0.038432 0.000450 NO RMS Force 0.004415 0.000300 NO Maximum Displacement 0.214406 0.001800 NO RMS Displacement 0.038267 0.001200 NO Predicted change in Energy=-2.782156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367409 -4.122767 -0.323061 2 6 0 0.022208 -4.119918 -0.375292 3 6 0 0.751352 -2.910017 -0.334526 4 6 0 0.052122 -1.700607 -0.254114 5 6 0 -1.356468 -1.713646 -0.186659 6 6 0 -2.063956 -2.910740 -0.220809 7 1 0 -1.913940 -5.063874 -0.352940 8 1 0 0.558850 -5.065472 -0.438251 9 1 0 -1.900681 -0.772276 -0.112398 10 1 0 -3.150610 -2.908079 -0.171031 11 8 0 2.069104 -0.318701 -0.617094 12 16 0 3.173910 -1.446693 -0.628933 13 8 0 4.043924 -1.344376 0.542010 14 6 0 0.690758 -0.351397 -0.230277 15 1 0 0.225119 0.313957 -0.990493 16 1 0 0.652914 0.144311 0.755660 17 6 0 2.228933 -3.019751 -0.293310 18 1 0 2.523026 -3.378579 0.718138 19 1 0 2.621205 -3.766013 -0.996550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390602 0.000000 3 C 2.441320 1.413213 0.000000 4 C 2.808324 2.422528 1.399307 0.000000 5 C 2.413004 2.779654 2.428183 1.410265 0.000000 6 C 1.401657 2.416207 2.817603 2.437891 1.390949 7 H 1.088701 2.154118 3.426838 3.897015 3.400360 8 H 2.147658 1.089046 2.166519 3.407784 3.868654 9 H 3.399199 3.869538 3.413584 2.166870 1.089890 10 H 2.162958 3.402507 3.905386 3.423797 2.155425 11 O 5.134881 4.324061 2.920828 2.471768 3.723667 12 S 5.280011 4.140494 2.845484 3.154445 4.559737 13 O 6.144130 4.971848 3.749744 4.085976 5.461828 14 C 4.297429 3.830109 2.561459 1.492914 2.459423 15 H 4.760896 4.480947 3.331849 2.151895 2.694205 16 H 4.842861 4.456511 3.244552 2.187309 2.894406 17 C 3.761809 2.467128 1.482223 2.545620 3.817380 18 H 4.095534 2.828297 2.113405 3.141055 4.317538 19 H 4.060776 2.695550 2.160406 3.378949 4.548628 6 7 8 9 10 6 C 0.000000 7 H 2.162394 0.000000 8 H 3.401361 2.474262 0.000000 9 H 2.147427 4.298354 4.958529 0.000000 10 H 1.087797 2.491966 4.299517 2.475361 0.000000 11 O 4.894680 6.200894 4.984445 4.027362 5.843737 12 S 5.453919 6.248711 4.468832 5.145204 6.507294 13 O 6.351503 7.080378 5.191649 6.007819 7.396953 14 C 3.760156 5.385809 4.720504 2.628040 4.614785 15 H 4.028765 5.822638 5.417989 2.543615 4.737993 16 H 4.203357 5.911254 5.345664 2.848597 4.964135 17 C 4.294884 4.620107 2.644837 4.705060 5.382091 18 H 4.705411 4.865604 2.835637 5.201134 5.762130 19 H 4.825349 4.760905 2.500720 5.494692 5.893333 11 12 13 14 15 11 O 0.000000 12 S 1.578957 0.000000 13 O 2.509073 1.462361 0.000000 14 C 1.431968 2.743109 3.581362 0.000000 15 H 1.984934 3.453402 4.436430 1.112405 0.000000 16 H 2.025939 3.286916 3.709554 1.104188 1.805779 17 C 2.725079 1.865512 2.607458 3.080595 3.951575 18 H 3.369235 2.443446 2.546003 3.663403 4.672752 19 H 3.511804 2.412441 3.202441 3.996674 4.731534 16 17 18 19 16 H 0.000000 17 C 3.687203 0.000000 18 H 3.988669 1.112778 0.000000 19 H 4.715405 1.097876 1.760654 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.033572 -0.947224 0.014324 2 6 0 1.753132 -1.485288 0.083114 3 6 0 0.609958 -0.655314 0.044779 4 6 0 0.782112 0.730108 -0.050233 5 6 0 2.083859 1.266034 -0.134418 6 6 0 3.202040 0.439359 -0.102507 7 1 0 3.903765 -1.600858 0.042558 8 1 0 1.627782 -2.564545 0.157368 9 1 0 2.217710 2.344279 -0.220042 10 1 0 4.201335 0.864534 -0.165258 11 8 0 -1.610504 1.220759 0.329617 12 16 0 -2.188512 -0.248274 0.360478 13 8 0 -3.040127 -0.503892 -0.800517 14 6 0 -0.331819 1.723793 -0.073441 15 1 0 -0.155332 2.525087 0.677709 16 1 0 -0.498899 2.185794 -1.062314 17 6 0 -0.708478 -1.332206 0.021761 18 1 0 -0.848629 -1.786746 -0.984233 19 1 0 -0.772754 -2.165659 0.733489 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3865092 0.6776363 0.5506638 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 339.9902465341 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003829 0.000510 -0.002320 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.688572630911E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9980 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 0.000409154 -0.000303777 0.000083517 2 6 -0.000534726 -0.000469476 -0.000878941 3 6 0.000885785 -0.002314690 0.000832567 4 6 -0.003386438 -0.001327467 0.001900505 5 6 -0.000855985 -0.000511427 -0.001482094 6 6 0.000111870 0.000473382 -0.000190662 7 1 -0.000172983 -0.000156906 -0.000081752 8 1 0.000188516 -0.000097817 -0.000142462 9 1 0.000021653 0.000183867 0.000196318 10 1 -0.000238942 -0.000033134 0.000192386 11 8 -0.025217606 0.023194681 -0.009763625 12 16 0.016013206 -0.028259513 0.006865293 13 8 0.002275946 -0.001272549 0.001154218 14 6 0.007349844 0.002040127 -0.000087499 15 1 -0.000039261 0.001873836 -0.000197818 16 1 -0.001260746 -0.001579855 0.003417374 17 6 0.002836394 0.010496374 0.000050519 18 1 0.001875150 0.000353514 0.000140366 19 1 -0.000260830 -0.002289169 -0.002008208 ------------------------------------------------------------------- Cartesian Forces: Max 0.028259513 RMS 0.006776180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030477165 RMS 0.003401757 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -3.49D-03 DEPred=-2.78D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 3.2243D+00 9.8550D-01 Trust test= 1.25D+00 RLast= 3.28D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00834 0.01805 0.01837 0.01856 0.02011 Eigenvalues --- 0.02022 0.02122 0.02154 0.02201 0.02288 Eigenvalues --- 0.03560 0.04650 0.05344 0.06743 0.07580 Eigenvalues --- 0.08026 0.08881 0.10975 0.12688 0.12996 Eigenvalues --- 0.13849 0.16000 0.16018 0.16025 0.16059 Eigenvalues --- 0.21860 0.22004 0.22659 0.23371 0.24402 Eigenvalues --- 0.24901 0.33635 0.33657 0.33684 0.33717 Eigenvalues --- 0.34393 0.36942 0.37246 0.37366 0.37815 Eigenvalues --- 0.39734 0.40192 0.40998 0.42260 0.43264 Eigenvalues --- 0.44255 0.48499 0.49713 0.54292 0.62736 Eigenvalues --- 0.75691 RFO step: Lambda=-2.89883446D-03 EMin= 8.33557093D-03 Quartic linear search produced a step of 0.54911. Iteration 1 RMS(Cart)= 0.02909029 RMS(Int)= 0.00118879 Iteration 2 RMS(Cart)= 0.00110755 RMS(Int)= 0.00037023 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00037023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62786 -0.00003 -0.00251 0.00071 -0.00176 2.62610 R2 2.64875 0.00048 -0.00273 0.00353 0.00089 2.64964 R3 2.05735 0.00022 0.00037 0.00113 0.00150 2.05885 R4 2.67059 0.00070 -0.00355 0.00288 -0.00071 2.66987 R5 2.05800 0.00019 -0.00159 0.00055 -0.00103 2.05696 R6 2.64431 0.00280 -0.00237 0.00570 0.00336 2.64767 R7 2.80100 0.00117 -0.00021 0.00400 0.00399 2.80499 R8 2.66501 0.00070 0.00015 -0.00133 -0.00122 2.66379 R9 2.82120 0.00452 0.01048 0.01662 0.02704 2.84824 R10 2.62851 -0.00004 -0.00179 0.00052 -0.00123 2.62728 R11 2.05959 0.00016 -0.00155 -0.00052 -0.00207 2.05753 R12 2.05564 0.00025 -0.00048 0.00074 0.00026 2.05590 R13 2.98380 0.03048 0.02574 0.04943 0.07501 3.05881 R14 2.70603 -0.00238 -0.01195 -0.00599 -0.01805 2.68797 R15 2.76346 0.00219 0.00214 0.00080 0.00294 2.76640 R16 3.52531 -0.00875 0.00666 -0.01358 -0.00689 3.51842 R17 2.10214 0.00127 0.00298 0.00301 0.00599 2.10813 R18 2.08661 0.00239 0.00158 0.00750 0.00908 2.09569 R19 2.10285 0.00051 -0.00250 -0.00050 -0.00300 2.09985 R20 2.07469 0.00275 -0.00426 0.00873 0.00447 2.07916 A1 2.09158 0.00016 0.00154 0.00024 0.00180 2.09338 A2 2.09715 -0.00001 -0.00117 -0.00056 -0.00173 2.09542 A3 2.09441 -0.00015 -0.00036 0.00034 -0.00004 2.09438 A4 2.11327 0.00024 0.00007 -0.00155 -0.00159 2.11167 A5 2.08611 0.00000 0.00014 0.00028 0.00047 2.08658 A6 2.08376 -0.00024 -0.00022 0.00130 0.00114 2.08490 A7 2.07578 -0.00041 -0.00130 0.00018 -0.00119 2.07458 A8 2.03952 -0.00100 -0.00033 -0.00024 -0.00035 2.03917 A9 2.16581 0.00142 0.00201 0.00105 0.00266 2.16847 A10 2.08732 -0.00047 0.00210 0.00040 0.00256 2.08988 A11 2.17518 0.00039 -0.00766 -0.00460 -0.01282 2.16236 A12 2.02068 0.00009 0.00561 0.00421 0.01022 2.03090 A13 2.11159 0.00022 -0.00218 -0.00078 -0.00309 2.10850 A14 2.08749 -0.00022 0.00079 -0.00146 -0.00062 2.08687 A15 2.08409 0.00000 0.00140 0.00227 0.00372 2.08781 A16 2.08659 0.00027 -0.00032 0.00140 0.00109 2.08768 A17 2.09656 -0.00016 0.00035 0.00004 0.00039 2.09695 A18 2.10003 -0.00011 -0.00004 -0.00144 -0.00148 2.09855 A19 2.29057 -0.00551 -0.01364 -0.02347 -0.03761 2.25296 A20 1.93938 0.00253 -0.03757 0.04537 0.00781 1.94719 A21 1.81998 -0.00039 -0.00076 0.00602 0.00411 1.82409 A22 1.78883 -0.00013 -0.01677 0.02195 0.00427 1.79310 A23 2.01317 0.00077 0.00872 0.00614 0.01378 2.02695 A24 1.92898 0.00101 -0.02924 -0.00609 -0.03504 1.89394 A25 1.98812 -0.00293 0.00775 -0.01745 -0.00946 1.97866 A26 1.77690 -0.00133 0.02032 0.00287 0.02341 1.80031 A27 1.83790 0.00211 -0.02583 0.00539 -0.01944 1.81846 A28 1.90429 0.00060 0.02042 0.01245 0.03298 1.93727 A29 2.02365 0.00299 -0.00098 0.00388 0.00286 2.02651 A30 1.88873 0.00076 0.01174 0.01676 0.02821 1.91694 A31 1.97001 -0.00203 -0.00793 -0.01988 -0.02745 1.94256 A32 1.87713 -0.00195 -0.00187 -0.00541 -0.00768 1.86944 A33 1.85140 -0.00029 0.00116 0.00799 0.00920 1.86060 A34 1.84274 0.00026 -0.00225 -0.00393 -0.00596 1.83678 D1 -0.00625 0.00008 0.00284 0.00276 0.00558 -0.00067 D2 3.12417 0.00010 0.00168 0.00561 0.00709 3.13126 D3 -3.13883 0.00003 0.00191 -0.00016 0.00183 -3.13700 D4 -0.00841 0.00005 0.00075 0.00269 0.00334 -0.00508 D5 0.01171 0.00006 0.00375 0.00306 0.00694 0.01865 D6 -3.13245 0.00007 0.00274 0.00473 0.00750 -3.12494 D7 -3.13888 0.00011 0.00468 0.00598 0.01068 -3.12819 D8 0.00015 0.00012 0.00366 0.00764 0.01125 0.01140 D9 -0.01155 -0.00016 -0.01016 -0.00704 -0.01732 -0.02887 D10 3.06371 0.00011 -0.00435 0.00883 0.00394 3.06766 D11 3.14120 -0.00018 -0.00901 -0.00988 -0.01882 3.12238 D12 -0.06671 0.00009 -0.00320 0.00599 0.00244 -0.06428 D13 0.02361 0.00011 0.01081 0.00555 0.01662 0.04023 D14 -3.12008 0.00034 0.01782 0.01157 0.02964 -3.09044 D15 -3.04653 -0.00008 0.00468 -0.01150 -0.00619 -3.05272 D16 0.09297 0.00015 0.01169 -0.00548 0.00683 0.09980 D17 2.90798 -0.00048 -0.02983 -0.01787 -0.04708 2.86090 D18 -1.26551 -0.00042 -0.02403 -0.00948 -0.03315 -1.29866 D19 0.76729 -0.00079 -0.02381 -0.01516 -0.03895 0.72834 D20 -0.30371 -0.00027 -0.02386 -0.00114 -0.02473 -0.32844 D21 1.80599 -0.00021 -0.01806 0.00725 -0.01080 1.79519 D22 -2.44440 -0.00058 -0.01784 0.00158 -0.01660 -2.46100 D23 -0.01848 0.00002 -0.00441 0.00017 -0.00442 -0.02291 D24 3.12930 -0.00008 -0.00499 -0.00592 -0.01092 3.11838 D25 3.12502 -0.00019 -0.01071 -0.00532 -0.01646 3.10856 D26 -0.01038 -0.00029 -0.01129 -0.01142 -0.02296 -0.03334 D27 0.25267 0.00118 0.02049 0.02914 0.05066 0.30332 D28 2.25592 0.00068 0.03202 0.03244 0.06442 2.32035 D29 -1.87612 0.00009 0.04235 0.03127 0.07407 -1.80205 D30 -2.89095 0.00140 0.02724 0.03495 0.06327 -2.82768 D31 -0.88769 0.00090 0.03877 0.03826 0.07703 -0.81066 D32 1.26345 0.00031 0.04910 0.03708 0.08668 1.35013 D33 0.00060 -0.00010 -0.00299 -0.00453 -0.00752 -0.00692 D34 -3.13842 -0.00011 -0.00198 -0.00619 -0.00809 3.13668 D35 3.13601 -0.00001 -0.00241 0.00155 -0.00103 3.13498 D36 -0.00301 -0.00002 -0.00140 -0.00012 -0.00160 -0.00461 D37 -1.74336 0.00067 0.05784 -0.01119 0.04575 -1.69761 D38 0.17175 0.00137 0.02103 0.03556 0.05601 0.22776 D39 -0.38967 -0.00085 -0.03681 -0.04496 -0.08147 -0.47114 D40 -2.47869 -0.00160 -0.01902 -0.04258 -0.06148 -2.54017 D41 1.81789 -0.00247 -0.04105 -0.05921 -0.09975 1.71814 D42 0.17516 -0.00096 0.00822 -0.01161 -0.00424 0.17091 D43 -1.94076 -0.00245 -0.00489 -0.03180 -0.03697 -1.97773 D44 2.37713 -0.00175 -0.00204 -0.02861 -0.03098 2.34616 D45 2.19840 0.00162 -0.04085 0.04892 0.00758 2.20598 D46 0.08248 0.00013 -0.05397 0.02873 -0.02514 0.05734 D47 -1.88281 0.00083 -0.05112 0.03192 -0.01915 -1.90196 Item Value Threshold Converged? Maximum Force 0.030477 0.000450 NO RMS Force 0.003402 0.000300 NO Maximum Displacement 0.148321 0.001800 NO RMS Displacement 0.029158 0.001200 NO Predicted change in Energy=-2.064859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367598 -4.122270 -0.338135 2 6 0 0.021527 -4.119284 -0.377023 3 6 0 0.748499 -2.909605 -0.311495 4 6 0 0.044410 -1.700322 -0.241238 5 6 0 -1.364142 -1.713326 -0.187993 6 6 0 -2.067321 -2.911896 -0.231591 7 1 0 -1.912828 -5.064338 -0.385413 8 1 0 0.558586 -5.063245 -0.450060 9 1 0 -1.907630 -0.772983 -0.111500 10 1 0 -3.154268 -2.911410 -0.185250 11 8 0 2.052332 -0.299346 -0.676261 12 16 0 3.177381 -1.462573 -0.641663 13 8 0 4.054697 -1.328190 0.522515 14 6 0 0.702041 -0.344173 -0.231326 15 1 0 0.172228 0.311799 -0.961741 16 1 0 0.731402 0.123129 0.773976 17 6 0 2.228015 -3.018753 -0.262778 18 1 0 2.547902 -3.359633 0.745299 19 1 0 2.595127 -3.788218 -0.958253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389673 0.000000 3 C 2.439085 1.412836 0.000000 4 C 2.805172 2.422878 1.401086 0.000000 5 C 2.413621 2.782884 2.430964 1.409618 0.000000 6 C 1.402130 2.417069 2.816955 2.434628 1.390299 7 H 1.089497 2.152888 3.425055 3.894633 3.401369 8 H 2.146659 1.088498 2.166434 3.408406 3.871372 9 H 3.400106 3.871677 3.414699 2.165006 1.088795 10 H 2.163734 3.403147 3.904808 3.420732 2.154057 11 O 5.140525 4.336547 2.940491 2.486711 3.729617 12 S 5.274747 4.133710 2.846467 3.167392 4.571009 13 O 6.160267 4.986565 3.758642 4.099293 5.478774 14 C 4.309157 3.838722 2.567104 1.507222 2.479026 15 H 4.735073 4.472035 3.336517 2.141049 2.657113 16 H 4.864772 4.452728 3.221182 2.197178 2.947754 17 C 3.761896 2.468361 1.484336 2.550854 3.822738 18 H 4.133593 2.866923 2.134758 3.161335 4.345739 19 H 4.024839 2.659107 2.144829 3.373363 4.535889 6 7 8 9 10 6 C 0.000000 7 H 2.163454 0.000000 8 H 3.401679 2.472259 0.000000 9 H 2.148226 4.300091 4.960161 0.000000 10 H 1.087934 2.493258 4.299511 2.476371 0.000000 11 O 4.898438 6.205823 4.997718 4.027975 5.845738 12 S 5.456702 6.240881 4.456416 5.158870 6.511314 13 O 6.368352 7.098907 5.207623 6.021592 7.414626 14 C 3.776581 5.398262 4.726316 2.647379 4.632919 15 H 3.992607 5.795037 5.413149 2.495089 4.696550 16 H 4.249164 5.936830 5.331660 2.924307 5.022645 17 C 4.296778 4.620177 2.646132 4.708495 5.383911 18 H 4.738678 4.907407 2.878986 5.222703 5.794960 19 H 4.799417 4.719988 2.455903 5.484839 5.867015 11 12 13 14 15 11 O 0.000000 12 S 1.618651 0.000000 13 O 2.550500 1.463917 0.000000 14 C 1.422414 2.747090 3.574474 0.000000 15 H 1.997445 3.504538 4.468349 1.115575 0.000000 16 H 2.006621 3.240570 3.635086 1.108993 1.833299 17 C 2.756268 1.861866 2.609877 3.079442 3.975850 18 H 3.410540 2.432847 2.539059 3.667969 4.694382 19 H 3.542086 2.418237 3.220987 3.996704 4.762414 16 17 18 19 16 H 0.000000 17 C 3.631271 0.000000 18 H 3.928119 1.111192 0.000000 19 H 4.666125 1.100242 1.757273 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.032814 -0.948839 0.033534 2 6 0 1.752282 -1.485729 0.089896 3 6 0 0.611514 -0.655133 0.020131 4 6 0 0.789152 0.731562 -0.072401 5 6 0 2.091373 1.266562 -0.143254 6 6 0 3.205740 0.436615 -0.095238 7 1 0 3.901918 -1.603877 0.084376 8 1 0 1.625313 -2.563022 0.180160 9 1 0 2.225647 2.342970 -0.237015 10 1 0 4.206502 0.859074 -0.155282 11 8 0 -1.602385 1.247781 0.372342 12 16 0 -2.186492 -0.261786 0.364831 13 8 0 -3.055451 -0.496786 -0.789612 14 6 0 -0.344314 1.724887 -0.089057 15 1 0 -0.106115 2.546226 0.627302 16 1 0 -0.560498 2.128728 -1.099028 17 6 0 -0.709300 -1.331794 -0.008715 18 1 0 -0.878726 -1.785441 -1.008838 19 1 0 -0.743057 -2.172845 0.699822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3691515 0.6756794 0.5489315 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 339.4983384667 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000178 -0.000690 0.000256 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714829113899E-01 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9979 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 -0.001163007 -0.000459219 -0.000106837 2 6 0.000299039 -0.000089008 -0.000231914 3 6 0.000645079 -0.000150044 0.001127452 4 6 0.003458812 0.002845199 0.001455689 5 6 0.001449063 0.000155727 -0.000690758 6 6 -0.000337333 -0.000509677 0.000009476 7 1 -0.000147615 0.000209894 0.000043903 8 1 0.000301139 -0.000379032 0.000132599 9 1 -0.000336022 0.000565713 -0.000045493 10 1 -0.000243347 -0.000186873 -0.000015354 11 8 -0.010840243 0.009715147 -0.011636647 12 16 0.007262294 -0.017412403 0.006184359 13 8 -0.000800306 -0.000366123 -0.000536434 14 6 -0.000995815 -0.004560663 0.004185967 15 1 0.003151098 0.002843315 0.001769419 16 1 -0.004405020 -0.001451149 0.001178091 17 6 0.001575099 0.010515402 -0.001883824 18 1 -0.000284972 0.000135983 0.000871354 19 1 0.001412058 -0.001422189 -0.001811048 ------------------------------------------------------------------- Cartesian Forces: Max 0.017412403 RMS 0.004146654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013979966 RMS 0.002079202 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 DE= -2.63D-03 DEPred=-2.06D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 3.2243D+00 8.5868D-01 Trust test= 1.27D+00 RLast= 2.86D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00475 0.01816 0.01840 0.01912 0.02018 Eigenvalues --- 0.02036 0.02123 0.02153 0.02203 0.02292 Eigenvalues --- 0.03571 0.04950 0.05420 0.06703 0.07987 Eigenvalues --- 0.08042 0.10367 0.11953 0.12731 0.13043 Eigenvalues --- 0.15374 0.16000 0.16018 0.16057 0.16071 Eigenvalues --- 0.21205 0.22003 0.22582 0.23279 0.24389 Eigenvalues --- 0.25102 0.33649 0.33679 0.33692 0.33702 Eigenvalues --- 0.34053 0.36957 0.37248 0.37399 0.37931 Eigenvalues --- 0.39869 0.40293 0.41084 0.42494 0.43207 Eigenvalues --- 0.44003 0.48503 0.49943 0.54046 0.59535 Eigenvalues --- 0.68702 RFO step: Lambda=-3.43905985D-03 EMin= 4.74977464D-03 Quartic linear search produced a step of 0.57316. Iteration 1 RMS(Cart)= 0.06457561 RMS(Int)= 0.00718500 Iteration 2 RMS(Cart)= 0.00713351 RMS(Int)= 0.00141069 Iteration 3 RMS(Cart)= 0.00006194 RMS(Int)= 0.00140945 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00140945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62610 0.00103 -0.00101 -0.00055 -0.00125 2.62485 R2 2.64964 -0.00024 0.00051 -0.00246 -0.00143 2.64821 R3 2.05885 -0.00011 0.00086 -0.00040 0.00047 2.05932 R4 2.66987 0.00094 -0.00041 -0.00274 -0.00334 2.66653 R5 2.05696 0.00047 -0.00059 0.00037 -0.00022 2.05675 R6 2.64767 -0.00034 0.00193 -0.00314 -0.00119 2.64648 R7 2.80499 -0.00116 0.00229 -0.00447 -0.00100 2.80399 R8 2.66379 -0.00028 -0.00070 0.00069 -0.00032 2.66347 R9 2.84824 -0.00386 0.01550 -0.00039 0.01450 2.86273 R10 2.62728 0.00094 -0.00070 -0.00035 -0.00086 2.62642 R11 2.05753 0.00065 -0.00119 0.00177 0.00059 2.05811 R12 2.05590 0.00024 0.00015 0.00065 0.00079 2.05669 R13 3.05881 0.01398 0.04299 0.03275 0.07495 3.13376 R14 2.68797 0.00178 -0.01035 0.00028 -0.01101 2.67696 R15 2.76640 -0.00094 0.00168 0.00384 0.00553 2.77193 R16 3.51842 -0.00920 -0.00395 -0.01049 -0.01385 3.50456 R17 2.10813 -0.00098 0.00343 0.00245 0.00588 2.11401 R18 2.09569 0.00034 0.00520 0.00554 0.01074 2.10644 R19 2.09985 0.00067 -0.00172 0.00384 0.00212 2.10197 R20 2.07916 0.00261 0.00256 0.00882 0.01138 2.09054 A1 2.09338 -0.00043 0.00103 0.00001 0.00126 2.09464 A2 2.09542 0.00046 -0.00099 0.00195 0.00085 2.09627 A3 2.09438 -0.00003 -0.00002 -0.00197 -0.00211 2.09227 A4 2.11167 0.00010 -0.00091 -0.00118 -0.00259 2.10908 A5 2.08658 0.00003 0.00027 0.00260 0.00311 2.08969 A6 2.08490 -0.00013 0.00065 -0.00144 -0.00054 2.08436 A7 2.07458 0.00013 -0.00068 0.00263 0.00193 2.07651 A8 2.03917 -0.00016 -0.00020 0.00923 0.01081 2.04999 A9 2.16847 0.00004 0.00152 -0.01210 -0.01252 2.15594 A10 2.08988 -0.00030 0.00147 -0.00147 0.00071 2.09059 A11 2.16236 0.00172 -0.00735 -0.00611 -0.01697 2.14539 A12 2.03090 -0.00143 0.00586 0.00757 0.01614 2.04704 A13 2.10850 0.00058 -0.00177 -0.00063 -0.00312 2.10538 A14 2.08687 -0.00028 -0.00035 0.00081 0.00081 2.08768 A15 2.08781 -0.00030 0.00214 -0.00018 0.00231 2.09012 A16 2.08768 -0.00007 0.00063 0.00064 0.00138 2.08906 A17 2.09695 -0.00016 0.00022 -0.00191 -0.00175 2.09521 A18 2.09855 0.00023 -0.00085 0.00127 0.00037 2.09892 A19 2.25296 -0.00344 -0.02156 -0.04145 -0.06723 2.18573 A20 1.94719 0.00017 0.00448 -0.10375 -0.09784 1.84935 A21 1.82409 -0.00038 0.00236 -0.00149 -0.00392 1.82017 A22 1.79310 0.00001 0.00245 -0.01491 -0.01425 1.77885 A23 2.02695 -0.00075 0.00790 -0.00685 -0.00575 2.02119 A24 1.89394 0.00390 -0.02008 0.02516 0.00705 1.90099 A25 1.97866 -0.00347 -0.00542 -0.02751 -0.03193 1.94673 A26 1.80031 -0.00322 0.01342 -0.03124 -0.01700 1.78332 A27 1.81846 0.00480 -0.01114 0.04642 0.03880 1.85726 A28 1.93727 -0.00140 0.01890 -0.00692 0.01153 1.94880 A29 2.02651 0.00211 0.00164 0.00109 0.00236 2.02887 A30 1.91694 -0.00110 0.01617 0.00210 0.01733 1.93427 A31 1.94256 0.00011 -0.01573 0.00074 -0.01381 1.92875 A32 1.86944 -0.00010 -0.00440 -0.00095 -0.00574 1.86371 A33 1.86060 -0.00161 0.00527 -0.00730 -0.00173 1.85888 A34 1.83678 0.00045 -0.00341 0.00449 0.00120 1.83798 D1 -0.00067 -0.00001 0.00320 -0.00070 0.00238 0.00172 D2 3.13126 0.00009 0.00407 -0.00256 0.00102 3.13228 D3 -3.13700 -0.00006 0.00105 0.00010 0.00126 -3.13574 D4 -0.00508 0.00004 0.00191 -0.00177 -0.00010 -0.00517 D5 0.01865 -0.00012 0.00398 0.00097 0.00519 0.02384 D6 -3.12494 -0.00006 0.00430 0.00112 0.00554 -3.11940 D7 -3.12819 -0.00007 0.00612 0.00019 0.00631 -3.12188 D8 0.01140 0.00000 0.00645 0.00034 0.00667 0.01806 D9 -0.02887 0.00024 -0.00992 0.00011 -0.01006 -0.03893 D10 3.06766 0.00037 0.00226 -0.00602 -0.00495 3.06271 D11 3.12238 0.00014 -0.01079 0.00195 -0.00872 3.11366 D12 -0.06428 0.00028 0.00140 -0.00418 -0.00361 -0.06789 D13 0.04023 -0.00035 0.00953 0.00011 0.01022 0.05044 D14 -3.09044 -0.00035 0.01699 0.00201 0.01958 -3.07086 D15 -3.05272 -0.00050 -0.00355 0.00610 0.00410 -3.04862 D16 0.09980 -0.00049 0.00391 0.00800 0.01346 0.11326 D17 2.86090 -0.00081 -0.02699 -0.06171 -0.08722 2.77368 D18 -1.29866 -0.00028 -0.01900 -0.06052 -0.07912 -1.37778 D19 0.72834 -0.00034 -0.02233 -0.05329 -0.07541 0.65294 D20 -0.32844 -0.00066 -0.01417 -0.06775 -0.08141 -0.40985 D21 1.79519 -0.00014 -0.00619 -0.06655 -0.07330 1.72189 D22 -2.46100 -0.00019 -0.00951 -0.05933 -0.06959 -2.53059 D23 -0.02291 0.00023 -0.00253 0.00024 -0.00275 -0.02565 D24 3.11838 0.00014 -0.00626 0.00102 -0.00533 3.11305 D25 3.10856 0.00024 -0.00943 -0.00160 -0.01178 3.09678 D26 -0.03334 0.00015 -0.01316 -0.00082 -0.01436 -0.04770 D27 0.30332 0.00174 0.02903 0.11328 0.14418 0.44750 D28 2.32035 -0.00006 0.03692 0.08723 0.12414 2.44448 D29 -1.80205 -0.00137 0.04245 0.07797 0.12217 -1.67988 D30 -2.82768 0.00174 0.03626 0.11517 0.15340 -2.67428 D31 -0.81066 -0.00006 0.04415 0.08911 0.13336 -0.67730 D32 1.35013 -0.00137 0.04968 0.07986 0.13139 1.48152 D33 -0.00692 0.00000 -0.00431 -0.00074 -0.00499 -0.01191 D34 3.13668 -0.00006 -0.00464 -0.00088 -0.00534 3.13133 D35 3.13498 0.00009 -0.00059 -0.00152 -0.00241 3.13257 D36 -0.00461 0.00003 -0.00092 -0.00166 -0.00276 -0.00737 D37 -1.69761 0.00107 0.02622 0.16596 0.18989 -1.50772 D38 0.22776 0.00095 0.03210 0.10415 0.13427 0.36203 D39 -0.47114 -0.00126 -0.04670 -0.17185 -0.21685 -0.68798 D40 -2.54017 -0.00347 -0.03524 -0.17785 -0.21104 -2.75121 D41 1.71814 -0.00249 -0.05717 -0.17568 -0.23177 1.48637 D42 0.17091 -0.00020 -0.00243 0.01576 0.01084 0.18175 D43 -1.97773 -0.00013 -0.02119 0.01302 -0.00899 -1.98672 D44 2.34616 0.00013 -0.01776 0.01165 -0.00702 2.33913 D45 2.20598 -0.00015 0.00435 -0.10509 -0.10252 2.10347 D46 0.05734 -0.00008 -0.01441 -0.10783 -0.12235 -0.06501 D47 -1.90196 0.00018 -0.01098 -0.10920 -0.12038 -2.02234 Item Value Threshold Converged? Maximum Force 0.013980 0.000450 NO RMS Force 0.002079 0.000300 NO Maximum Displacement 0.290136 0.001800 NO RMS Displacement 0.068424 0.001200 NO Predicted change in Energy=-2.326099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370456 -4.120144 -0.361703 2 6 0 0.018311 -4.124888 -0.387356 3 6 0 0.747622 -2.920277 -0.297213 4 6 0 0.049603 -1.708127 -0.228344 5 6 0 -1.359270 -1.712868 -0.188321 6 6 0 -2.065309 -2.908574 -0.247164 7 1 0 -1.921593 -5.057998 -0.426647 8 1 0 0.553447 -5.069215 -0.467678 9 1 0 -1.898585 -0.770101 -0.107804 10 1 0 -3.152888 -2.905881 -0.206178 11 8 0 2.017734 -0.317180 -0.829795 12 16 0 3.173712 -1.500429 -0.713011 13 8 0 3.926593 -1.209294 0.511748 14 6 0 0.740093 -0.359777 -0.219433 15 1 0 0.152897 0.352609 -0.851230 16 1 0 0.873785 0.024700 0.818263 17 6 0 2.226518 -3.019418 -0.228450 18 1 0 2.557386 -3.290291 0.798387 19 1 0 2.590757 -3.837486 -0.878000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389012 0.000000 3 C 2.435178 1.411066 0.000000 4 C 2.802174 2.422189 1.400458 0.000000 5 C 2.413537 2.784813 2.430780 1.409450 0.000000 6 C 1.401371 2.416722 2.813401 2.431930 1.389843 7 H 1.089743 2.153013 3.422179 3.891860 3.400426 8 H 2.147876 1.088383 2.164416 3.407060 3.873189 9 H 3.400907 3.873917 3.414900 2.165609 1.089107 10 H 2.162333 3.402250 3.901598 3.419218 2.154219 11 O 5.114829 4.323435 2.944987 2.483952 3.709932 12 S 5.256975 4.117086 2.841614 3.168296 4.568190 13 O 6.106938 4.958200 3.699694 3.978394 5.355748 14 C 4.314512 3.837347 2.561692 1.514894 2.497830 15 H 4.750343 4.503474 3.372302 2.155294 2.644295 16 H 4.858875 4.405046 3.151681 2.185715 3.003147 17 C 3.763984 2.474570 1.483809 2.541346 3.816616 18 H 4.178805 2.923943 2.147672 3.137897 4.336134 19 H 4.004706 2.634543 2.139096 3.378415 4.537882 6 7 8 9 10 6 C 0.000000 7 H 2.161687 0.000000 8 H 3.402188 2.475405 0.000000 9 H 2.149485 4.299796 4.962293 0.000000 10 H 1.088354 2.489237 4.299455 2.478811 0.000000 11 O 4.870937 6.177069 4.985690 4.007988 5.815978 12 S 5.444927 6.220967 4.434210 5.160219 6.500619 13 O 6.274264 7.063596 5.218849 5.874473 7.315249 14 C 3.790437 5.403775 4.719669 2.672723 4.651679 15 H 3.990069 5.810202 5.450113 2.453924 4.686370 16 H 4.286899 5.932769 5.263481 3.029083 5.084474 17 C 4.293299 4.626220 2.656702 4.700048 5.380650 18 H 4.754808 4.968576 2.963657 5.198867 5.810693 19 H 4.789550 4.696241 2.415814 5.491470 5.857362 11 12 13 14 15 11 O 0.000000 12 S 1.658313 0.000000 13 O 2.497868 1.466842 0.000000 14 C 1.416588 2.732619 3.377882 0.000000 15 H 1.981589 3.546573 4.305581 1.118687 0.000000 16 H 2.035091 3.156024 3.307012 1.114679 1.847812 17 C 2.776202 1.854536 2.591273 3.046839 4.007284 18 H 3.432432 2.422352 2.507477 3.595334 4.666211 19 H 3.566964 2.414310 3.259333 3.994136 4.847759 16 17 18 19 16 H 0.000000 17 C 3.491725 0.000000 18 H 3.718074 1.112313 0.000000 19 H 4.554314 1.106264 1.763749 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.034706 -0.914208 0.059247 2 6 0 1.763571 -1.473347 0.089817 3 6 0 0.613713 -0.662008 -0.013440 4 6 0 0.769126 0.727073 -0.100516 5 6 0 2.062512 1.285364 -0.145402 6 6 0 3.187540 0.472467 -0.073477 7 1 0 3.914661 -1.552613 0.134459 8 1 0 1.650377 -2.551697 0.184291 9 1 0 2.180160 2.363952 -0.240065 10 1 0 4.183448 0.909127 -0.118299 11 8 0 -1.592132 1.223218 0.489667 12 16 0 -2.178505 -0.324908 0.392333 13 8 0 -2.982551 -0.375341 -0.833469 14 6 0 -0.402767 1.686756 -0.124555 15 1 0 -0.150559 2.582822 0.495862 16 1 0 -0.676934 1.971875 -1.166691 17 6 0 -0.702114 -1.344950 -0.075733 18 1 0 -0.895069 -1.739155 -1.097795 19 1 0 -0.710266 -2.231681 0.585676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3642479 0.6822674 0.5574845 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 340.1338404467 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009083 0.000349 -0.003904 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.739098923928E-01 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 0.9978 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 -0.002016190 -0.001371922 -0.000278686 2 6 0.001374749 -0.000956845 0.000196590 3 6 0.001178786 0.001065368 0.001635066 4 6 0.004314460 0.006338060 -0.001174604 5 6 0.003118175 0.001519207 -0.000311208 6 6 -0.001419182 -0.000550168 0.000256193 7 1 0.000016289 0.000162108 0.000067654 8 1 0.000058239 -0.000549500 0.000203106 9 1 -0.000150767 0.000383827 -0.000218384 10 1 -0.000142989 -0.000058720 -0.000151544 11 8 -0.003877186 -0.000248052 -0.013717782 12 16 -0.003861923 -0.005129175 0.013330379 13 8 0.004821571 -0.001567641 -0.001699061 14 6 -0.006777823 -0.005567454 0.006682521 15 1 0.003152290 0.001578444 0.003621865 16 1 -0.002753569 -0.000710897 -0.002103664 17 6 0.003698497 0.005793599 -0.007181726 18 1 -0.001978648 0.000231524 0.000694638 19 1 0.001245221 -0.000361764 0.000148647 ------------------------------------------------------------------- Cartesian Forces: Max 0.013717782 RMS 0.003757560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007858355 RMS 0.001877780 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.43D-03 DEPred=-2.33D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-01 DXNew= 3.2243D+00 1.9266D+00 Trust test= 1.04D+00 RLast= 6.42D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00453 0.01827 0.01861 0.01938 0.02018 Eigenvalues --- 0.02040 0.02124 0.02154 0.02204 0.02293 Eigenvalues --- 0.03860 0.05191 0.05506 0.06841 0.08005 Eigenvalues --- 0.08076 0.10740 0.12009 0.12767 0.13745 Eigenvalues --- 0.14360 0.16000 0.16019 0.16034 0.16060 Eigenvalues --- 0.21120 0.22002 0.22366 0.22945 0.24170 Eigenvalues --- 0.24933 0.33658 0.33682 0.33688 0.33727 Eigenvalues --- 0.34983 0.37050 0.37267 0.37306 0.38008 Eigenvalues --- 0.39813 0.40273 0.41113 0.42427 0.43161 Eigenvalues --- 0.45169 0.48511 0.50083 0.52823 0.55966 Eigenvalues --- 0.65292 RFO step: Lambda=-3.06098128D-03 EMin= 4.53312992D-03 Quartic linear search produced a step of 0.29064. Iteration 1 RMS(Cart)= 0.04519074 RMS(Int)= 0.00331141 Iteration 2 RMS(Cart)= 0.00318848 RMS(Int)= 0.00128984 Iteration 3 RMS(Cart)= 0.00001601 RMS(Int)= 0.00128975 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00128975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62485 0.00213 -0.00036 0.00181 0.00175 2.62660 R2 2.64821 0.00082 -0.00042 -0.00056 -0.00051 2.64770 R3 2.05932 -0.00015 0.00014 -0.00062 -0.00048 2.05884 R4 2.66653 0.00193 -0.00097 0.00026 -0.00087 2.66565 R5 2.05675 0.00049 -0.00006 0.00017 0.00011 2.05685 R6 2.64648 0.00039 -0.00034 0.00022 -0.00004 2.64644 R7 2.80399 -0.00104 -0.00029 -0.00063 0.00037 2.80437 R8 2.66347 -0.00155 -0.00009 -0.00262 -0.00301 2.66047 R9 2.86273 -0.00780 0.00421 -0.00668 -0.00318 2.85955 R10 2.62642 0.00199 -0.00025 0.00173 0.00164 2.62807 R11 2.05811 0.00039 0.00017 0.00072 0.00089 2.05900 R12 2.05669 0.00014 0.00023 0.00017 0.00040 2.05709 R13 3.13376 0.00467 0.02178 0.04660 0.06755 3.20131 R14 2.67696 0.00383 -0.00320 -0.00234 -0.00668 2.67029 R15 2.77193 0.00074 0.00161 -0.00186 -0.00025 2.77168 R16 3.50456 -0.00786 -0.00403 -0.02050 -0.02376 3.48081 R17 2.11401 -0.00269 0.00171 -0.00413 -0.00242 2.11159 R18 2.10644 -0.00253 0.00312 -0.00159 0.00153 2.10797 R19 2.10197 0.00000 0.00062 -0.00016 0.00045 2.10242 R20 2.09054 0.00059 0.00331 0.00680 0.01011 2.10065 A1 2.09464 -0.00066 0.00037 -0.00007 0.00054 2.09518 A2 2.09627 0.00040 0.00025 0.00073 0.00085 2.09712 A3 2.09227 0.00026 -0.00061 -0.00066 -0.00139 2.09088 A4 2.10908 -0.00021 -0.00075 -0.00092 -0.00208 2.10701 A5 2.08969 -0.00011 0.00091 -0.00016 0.00094 2.09063 A6 2.08436 0.00032 -0.00016 0.00109 0.00113 2.08549 A7 2.07651 0.00015 0.00056 0.00045 0.00093 2.07744 A8 2.04999 -0.00027 0.00314 0.00389 0.00862 2.05861 A9 2.15594 0.00013 -0.00364 -0.00425 -0.00943 2.14652 A10 2.09059 0.00010 0.00021 0.00066 0.00164 2.09224 A11 2.14539 0.00208 -0.00493 -0.00672 -0.01511 2.13028 A12 2.04704 -0.00217 0.00469 0.00617 0.01352 2.06056 A13 2.10538 0.00074 -0.00091 -0.00022 -0.00179 2.10359 A14 2.08768 -0.00043 0.00023 0.00018 0.00075 2.08843 A15 2.09012 -0.00031 0.00067 0.00004 0.00105 2.09117 A16 2.08906 -0.00011 0.00040 0.00021 0.00071 2.08977 A17 2.09521 -0.00002 -0.00051 -0.00080 -0.00136 2.09384 A18 2.09892 0.00013 0.00011 0.00059 0.00065 2.09957 A19 2.18573 -0.00168 -0.01954 -0.03757 -0.06191 2.12382 A20 1.84935 0.00351 -0.02844 0.05760 0.03063 1.87999 A21 1.82017 0.00020 -0.00114 -0.00521 -0.01076 1.80941 A22 1.77885 0.00361 -0.00414 0.02142 0.01644 1.79528 A23 2.02119 -0.00231 -0.00167 -0.01157 -0.01995 2.00125 A24 1.90099 0.00282 0.00205 0.01629 0.02043 1.92142 A25 1.94673 0.00000 -0.00928 -0.01322 -0.02143 1.92530 A26 1.78332 -0.00124 -0.00494 -0.00680 -0.01038 1.77294 A27 1.85726 0.00278 0.01128 0.02778 0.04187 1.89914 A28 1.94880 -0.00233 0.00335 -0.01267 -0.00964 1.93916 A29 2.02887 0.00028 0.00068 0.00408 0.00449 2.03336 A30 1.93427 -0.00160 0.00504 -0.00141 0.00291 1.93718 A31 1.92875 0.00074 -0.00401 -0.00505 -0.00824 1.92051 A32 1.86371 0.00076 -0.00167 0.00628 0.00444 1.86815 A33 1.85888 -0.00036 -0.00050 -0.00180 -0.00204 1.85684 A34 1.83798 0.00022 0.00035 -0.00243 -0.00209 1.83589 D1 0.00172 -0.00001 0.00069 -0.00171 -0.00109 0.00062 D2 3.13228 0.00002 0.00030 -0.00153 -0.00150 3.13077 D3 -3.13574 -0.00005 0.00037 -0.00159 -0.00116 -3.13690 D4 -0.00517 -0.00001 -0.00003 -0.00141 -0.00157 -0.00675 D5 0.02384 -0.00009 0.00151 -0.00047 0.00117 0.02501 D6 -3.11940 -0.00014 0.00161 -0.00102 0.00065 -3.11875 D7 -3.12188 -0.00006 0.00183 -0.00059 0.00124 -3.12064 D8 0.01806 -0.00010 0.00194 -0.00114 0.00073 0.01879 D9 -0.03893 0.00018 -0.00292 0.00312 0.00007 -0.03886 D10 3.06271 0.00033 -0.00144 0.00538 0.00327 3.06598 D11 3.11366 0.00015 -0.00254 0.00295 0.00048 3.11414 D12 -0.06789 0.00030 -0.00105 0.00521 0.00368 -0.06420 D13 0.05044 -0.00025 0.00297 -0.00232 0.00097 0.05141 D14 -3.07086 -0.00016 0.00569 -0.00926 -0.00313 -3.07399 D15 -3.04862 -0.00040 0.00119 -0.00494 -0.00286 -3.05148 D16 0.11326 -0.00031 0.00391 -0.01188 -0.00696 0.10630 D17 2.77368 0.00034 -0.02535 -0.01620 -0.04056 2.73311 D18 -1.37778 0.00025 -0.02300 -0.00580 -0.02867 -1.40645 D19 0.65294 0.00000 -0.02192 -0.01273 -0.03450 0.61844 D20 -0.40985 0.00049 -0.02366 -0.01370 -0.03694 -0.44679 D21 1.72189 0.00040 -0.02131 -0.00330 -0.02505 1.69683 D22 -2.53059 0.00015 -0.02023 -0.01023 -0.03088 -2.56147 D23 -0.02565 0.00017 -0.00080 0.00021 -0.00083 -0.02649 D24 3.11305 0.00021 -0.00155 0.00307 0.00147 3.11452 D25 3.09678 0.00013 -0.00342 0.00662 0.00278 3.09956 D26 -0.04770 0.00017 -0.00417 0.00948 0.00508 -0.04262 D27 0.44750 0.00108 0.04190 0.08166 0.12437 0.57188 D28 2.44448 0.00008 0.03608 0.07738 0.11317 2.55765 D29 -1.67988 -0.00089 0.03551 0.06382 0.10060 -1.57928 D30 -2.67428 0.00115 0.04458 0.07494 0.12047 -2.55381 D31 -0.67730 0.00015 0.03876 0.07066 0.10926 -0.56804 D32 1.48152 -0.00083 0.03819 0.05710 0.09669 1.57821 D33 -0.01191 0.00000 -0.00145 0.00121 -0.00021 -0.01213 D34 3.13133 0.00004 -0.00155 0.00176 0.00031 3.13164 D35 3.13257 -0.00005 -0.00070 -0.00165 -0.00252 3.13005 D36 -0.00737 -0.00001 -0.00080 -0.00110 -0.00200 -0.00937 D37 -1.50772 -0.00171 0.05519 0.04474 0.09860 -1.40912 D38 0.36203 0.00357 0.03902 0.08673 0.12348 0.48551 D39 -0.68798 -0.00271 -0.06302 -0.12007 -0.18102 -0.86900 D40 -2.75121 -0.00416 -0.06134 -0.12959 -0.18915 -2.94036 D41 1.48637 -0.00211 -0.06736 -0.12340 -0.19025 1.29612 D42 0.18175 -0.00252 0.00315 -0.02132 -0.01985 0.16190 D43 -1.98672 -0.00122 -0.00261 -0.02735 -0.03049 -2.01722 D44 2.33913 -0.00164 -0.00204 -0.02657 -0.02917 2.30996 D45 2.10347 0.00259 -0.02980 0.04668 0.01553 2.11900 D46 -0.06501 0.00390 -0.03556 0.04065 0.00488 -0.06012 D47 -2.02234 0.00347 -0.03499 0.04143 0.00621 -2.01613 Item Value Threshold Converged? Maximum Force 0.007858 0.000450 NO RMS Force 0.001878 0.000300 NO Maximum Displacement 0.207335 0.001800 NO RMS Displacement 0.045988 0.001200 NO Predicted change in Energy=-1.844249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372555 -4.120029 -0.374203 2 6 0 0.017337 -4.126325 -0.383352 3 6 0 0.744115 -2.921361 -0.285088 4 6 0 0.045289 -1.709226 -0.225133 5 6 0 -1.362355 -1.711737 -0.200694 6 6 0 -2.067885 -2.908346 -0.267316 7 1 0 -1.924601 -5.056537 -0.446215 8 1 0 0.553261 -5.070863 -0.456379 9 1 0 -1.902014 -0.767955 -0.128437 10 1 0 -3.156077 -2.906557 -0.238801 11 8 0 1.962984 -0.336252 -0.938162 12 16 0 3.163321 -1.514222 -0.734664 13 8 0 3.931096 -1.166346 0.465644 14 6 0 0.755192 -0.373016 -0.205623 15 1 0 0.144352 0.393984 -0.741514 16 1 0 0.961901 -0.059664 0.844805 17 6 0 2.223374 -3.006100 -0.202090 18 1 0 2.551392 -3.245464 0.833711 19 1 0 2.592234 -3.848620 -0.826420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389936 0.000000 3 C 2.434141 1.410603 0.000000 4 C 2.800800 2.422433 1.400438 0.000000 5 C 2.414556 2.786961 2.430541 1.407858 0.000000 6 C 1.401101 2.417661 2.812087 2.430056 1.390714 7 H 1.089489 2.154151 3.421547 3.890223 3.400601 8 H 2.149327 1.088439 2.164746 3.407656 3.875395 9 H 3.402518 3.876536 3.415216 2.165024 1.089576 10 H 2.161435 3.402835 3.900495 3.417972 2.155571 11 O 5.075515 4.296279 2.931712 2.463945 3.673377 12 S 5.243504 4.104110 2.834557 3.165402 4.561346 13 O 6.128483 4.979938 3.714905 3.983891 5.363030 14 C 4.312289 3.829275 2.549608 1.513208 2.505236 15 H 4.776216 4.536255 3.399934 2.167938 2.645130 16 H 4.839652 4.351815 3.084379 2.169331 3.037199 17 C 3.768444 2.480798 1.484007 2.535048 3.812195 18 H 4.197771 2.945945 2.150117 3.124377 4.328941 19 H 3.999714 2.627456 2.137379 3.380160 4.538345 6 7 8 9 10 6 C 0.000000 7 H 2.160384 0.000000 8 H 3.403326 2.477924 0.000000 9 H 2.151296 4.300398 4.964971 0.000000 10 H 1.088567 2.486356 4.300087 2.481627 0.000000 11 O 4.828417 6.134853 4.963465 3.972435 5.770647 12 S 5.433922 6.206298 4.420356 5.155778 6.489936 13 O 6.289640 7.089024 5.244535 5.876804 7.331617 14 C 3.794927 5.401346 4.708866 2.687505 4.660253 15 H 4.003029 5.837461 5.487537 2.431786 4.694585 16 H 4.304812 5.913320 5.193475 3.106587 5.122181 17 C 4.292868 4.633528 2.667806 4.693990 5.380497 18 H 4.760633 4.995268 2.998156 5.186194 5.817245 19 H 4.786797 4.690993 2.405872 5.493263 5.854559 11 12 13 14 15 11 O 0.000000 12 S 1.694058 0.000000 13 O 2.556011 1.466710 0.000000 14 C 1.413056 2.716858 3.341607 0.000000 15 H 1.969603 3.571480 4.269812 1.117405 0.000000 16 H 2.063405 3.075177 3.191337 1.115489 1.841355 17 C 2.781671 1.841965 2.597475 3.014747 4.021677 18 H 3.456773 2.414841 2.522259 3.543657 4.639047 19 H 3.570039 2.404989 3.264441 3.979942 4.898880 16 17 18 19 16 H 0.000000 17 C 3.371763 0.000000 18 H 3.560327 1.112553 0.000000 19 H 4.450524 1.111614 1.766777 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.031226 -0.912438 0.076549 2 6 0 1.760065 -1.474482 0.089980 3 6 0 0.612295 -0.663705 -0.032764 4 6 0 0.767770 0.725236 -0.121620 5 6 0 2.058817 1.285991 -0.150195 6 6 0 3.183965 0.473681 -0.059206 7 1 0 3.911567 -1.547804 0.167627 8 1 0 1.646657 -2.552775 0.185495 9 1 0 2.175946 2.365103 -0.244934 10 1 0 4.180587 0.910388 -0.090999 11 8 0 -1.543528 1.230543 0.566559 12 16 0 -2.170623 -0.333548 0.392767 13 8 0 -3.006081 -0.348035 -0.812652 14 6 0 -0.417561 1.664695 -0.168586 15 1 0 -0.168162 2.623418 0.348372 16 1 0 -0.725984 1.846436 -1.225071 17 6 0 -0.708788 -1.335370 -0.109454 18 1 0 -0.907190 -1.708228 -1.138720 19 1 0 -0.713328 -2.241476 0.534470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3666201 0.6829710 0.5594796 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 340.1886995418 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000490 -0.001252 0.000632 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762491310359E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9978 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 -0.001637327 -0.001141911 -0.000207969 2 6 0.001595888 -0.000719878 0.000371424 3 6 0.000732609 0.000482512 0.001439667 4 6 0.002840512 0.005562087 -0.002037365 5 6 0.002413577 0.001475677 -0.000430442 6 6 -0.001407464 -0.000449205 0.000264901 7 1 0.000119295 -0.000014625 0.000064179 8 1 -0.000074225 -0.000431659 0.000153419 9 1 -0.000035575 0.000104200 -0.000228079 10 1 -0.000029374 0.000084660 -0.000174642 11 8 0.006786736 -0.009297950 -0.007149018 12 16 -0.006916096 0.004541581 0.006116496 13 8 0.001226621 -0.000557427 -0.001894646 14 6 -0.008578438 -0.003137506 0.007727920 15 1 0.001781615 0.000875515 0.003380563 16 1 -0.000777936 0.000554911 -0.003110263 17 6 0.003303317 0.001200899 -0.006350610 18 1 -0.002346424 -0.000112235 0.000784389 19 1 0.001002688 0.000980357 0.001280075 ------------------------------------------------------------------- Cartesian Forces: Max 0.009297950 RMS 0.003218464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006641555 RMS 0.001532918 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -2.34D-03 DEPred=-1.84D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 3.2401D+00 1.4311D+00 Trust test= 1.27D+00 RLast= 4.77D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00382 0.01803 0.01850 0.01949 0.02018 Eigenvalues --- 0.02042 0.02123 0.02155 0.02204 0.02291 Eigenvalues --- 0.03822 0.05227 0.05433 0.06959 0.07978 Eigenvalues --- 0.08116 0.10277 0.11525 0.12812 0.13232 Eigenvalues --- 0.14395 0.16000 0.16020 0.16035 0.16060 Eigenvalues --- 0.20631 0.22001 0.22095 0.22805 0.24055 Eigenvalues --- 0.24897 0.33657 0.33678 0.33686 0.33721 Eigenvalues --- 0.34539 0.37070 0.37192 0.37359 0.37985 Eigenvalues --- 0.39792 0.40220 0.41086 0.42387 0.43194 Eigenvalues --- 0.45248 0.48504 0.50288 0.54154 0.57490 Eigenvalues --- 0.64009 RFO step: Lambda=-1.46046885D-03 EMin= 3.82129452D-03 Quartic linear search produced a step of 0.64275. Iteration 1 RMS(Cart)= 0.05047082 RMS(Int)= 0.00391937 Iteration 2 RMS(Cart)= 0.00415793 RMS(Int)= 0.00161831 Iteration 3 RMS(Cart)= 0.00002358 RMS(Int)= 0.00161817 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00161817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62660 0.00183 0.00112 0.00394 0.00545 2.63204 R2 2.64770 0.00104 -0.00033 0.00262 0.00286 2.65056 R3 2.05884 -0.00005 -0.00031 -0.00016 -0.00047 2.05836 R4 2.66565 0.00123 -0.00056 0.00088 0.00013 2.66578 R5 2.05685 0.00033 0.00007 0.00095 0.00102 2.05788 R6 2.64644 0.00109 -0.00002 0.00425 0.00418 2.65062 R7 2.80437 -0.00049 0.00024 0.00126 0.00308 2.80745 R8 2.66047 -0.00126 -0.00193 -0.00235 -0.00466 2.65580 R9 2.85955 -0.00587 -0.00205 -0.01379 -0.01695 2.84260 R10 2.62807 0.00176 0.00106 0.00343 0.00467 2.63274 R11 2.05900 0.00009 0.00057 0.00064 0.00121 2.06021 R12 2.05709 0.00002 0.00026 0.00018 0.00044 2.05753 R13 3.20131 -0.00664 0.04342 -0.01229 0.03031 3.23161 R14 2.67029 0.00561 -0.00429 0.01525 0.00917 2.67946 R15 2.77168 -0.00104 -0.00016 -0.00133 -0.00149 2.77019 R16 3.48081 -0.00392 -0.01527 -0.00683 -0.02072 3.46009 R17 2.11159 -0.00199 -0.00156 -0.00430 -0.00586 2.10573 R18 2.10797 -0.00292 0.00098 -0.00869 -0.00770 2.10027 R19 2.10242 0.00006 0.00029 0.00206 0.00235 2.10478 R20 2.10065 -0.00113 0.00650 -0.00361 0.00288 2.10353 A1 2.09518 -0.00044 0.00034 -0.00078 -0.00014 2.09504 A2 2.09712 0.00011 0.00055 -0.00042 -0.00002 2.09710 A3 2.09088 0.00033 -0.00089 0.00120 0.00016 2.09104 A4 2.10701 -0.00028 -0.00133 -0.00067 -0.00249 2.10452 A5 2.09063 -0.00013 0.00060 -0.00082 0.00002 2.09065 A6 2.08549 0.00042 0.00073 0.00150 0.00247 2.08797 A7 2.07744 0.00028 0.00060 0.00157 0.00199 2.07942 A8 2.05861 -0.00003 0.00554 0.00153 0.00908 2.06769 A9 2.14652 -0.00024 -0.00606 -0.00342 -0.01133 2.13518 A10 2.09224 0.00002 0.00106 -0.00079 0.00131 2.09355 A11 2.13028 0.00114 -0.00971 0.00037 -0.01393 2.11635 A12 2.06056 -0.00116 0.00869 0.00048 0.01269 2.07325 A13 2.10359 0.00049 -0.00115 0.00128 -0.00074 2.10285 A14 2.08843 -0.00026 0.00048 -0.00022 0.00069 2.08912 A15 2.09117 -0.00023 0.00067 -0.00106 0.00005 2.09122 A16 2.08977 -0.00004 0.00046 0.00006 0.00062 2.09039 A17 2.09384 0.00010 -0.00088 0.00052 -0.00040 2.09344 A18 2.09957 -0.00005 0.00042 -0.00058 -0.00022 2.09935 A19 2.12382 0.00094 -0.03979 -0.00653 -0.05420 2.06962 A20 1.87999 0.00063 0.01969 -0.01394 0.00758 1.88757 A21 1.80941 0.00055 -0.00692 -0.00679 -0.01871 1.79069 A22 1.79528 0.00252 0.01057 0.01197 0.02209 1.81738 A23 2.00125 -0.00320 -0.01282 -0.02913 -0.04979 1.95146 A24 1.92142 0.00157 0.01313 0.02634 0.04211 1.96352 A25 1.92530 0.00246 -0.01378 0.01548 0.00316 1.92847 A26 1.77294 0.00072 -0.00667 -0.00068 -0.00413 1.76881 A27 1.89914 0.00051 0.02691 0.01117 0.04063 1.93977 A28 1.93916 -0.00236 -0.00620 -0.02603 -0.03270 1.90647 A29 2.03336 -0.00076 0.00289 -0.00433 -0.00222 2.03114 A30 1.93718 -0.00198 0.00187 -0.02234 -0.02081 1.91637 A31 1.92051 0.00159 -0.00530 0.01648 0.01199 1.93250 A32 1.86815 0.00184 0.00286 0.01226 0.01523 1.88338 A33 1.85684 -0.00056 -0.00131 -0.00256 -0.00358 1.85326 A34 1.83589 -0.00001 -0.00134 0.00170 0.00032 1.83621 D1 0.00062 -0.00001 -0.00070 -0.00131 -0.00201 -0.00138 D2 3.13077 0.00010 -0.00097 -0.00037 -0.00135 3.12942 D3 -3.13690 -0.00009 -0.00075 -0.00210 -0.00285 -3.13975 D4 -0.00675 0.00003 -0.00101 -0.00117 -0.00220 -0.00894 D5 0.02501 -0.00017 0.00075 -0.00571 -0.00496 0.02004 D6 -3.11875 -0.00016 0.00042 -0.00656 -0.00616 -3.12491 D7 -3.12064 -0.00010 0.00080 -0.00492 -0.00413 -3.12476 D8 0.01879 -0.00008 0.00047 -0.00577 -0.00532 0.01346 D9 -0.03886 0.00033 0.00004 0.01192 0.01201 -0.02685 D10 3.06598 0.00036 0.00210 0.00249 0.00447 3.07045 D11 3.11414 0.00021 0.00031 0.01100 0.01138 3.12551 D12 -0.06420 0.00025 0.00237 0.00157 0.00383 -0.06037 D13 0.05141 -0.00045 0.00062 -0.01551 -0.01496 0.03645 D14 -3.07399 -0.00053 -0.00201 -0.01980 -0.02160 -3.09560 D15 -3.05148 -0.00049 -0.00184 -0.00569 -0.00758 -3.05906 D16 0.10630 -0.00057 -0.00447 -0.00998 -0.01422 0.09208 D17 2.73311 -0.00014 -0.02607 -0.00109 -0.02673 2.70638 D18 -1.40645 0.00011 -0.01843 -0.00656 -0.02515 -1.43160 D19 0.61844 -0.00012 -0.02217 -0.00776 -0.02999 0.58844 D20 -0.44679 -0.00009 -0.02375 -0.01081 -0.03421 -0.48100 D21 1.69683 0.00016 -0.01610 -0.01628 -0.03263 1.66421 D22 -2.56147 -0.00007 -0.01985 -0.01748 -0.03747 -2.59893 D23 -0.02649 0.00029 -0.00054 0.00876 0.00827 -0.01821 D24 3.11452 0.00024 0.00095 0.00997 0.01098 3.12550 D25 3.09956 0.00038 0.00179 0.01288 0.01451 3.11407 D26 -0.04262 0.00033 0.00327 0.01409 0.01722 -0.02540 D27 0.57188 0.00026 0.07994 0.04492 0.12427 0.69615 D28 2.55765 0.00027 0.07274 0.04400 0.11549 2.67314 D29 -1.57928 0.00001 0.06466 0.03948 0.10509 -1.47420 D30 -2.55381 0.00017 0.07743 0.04072 0.11780 -2.43601 D31 -0.56804 0.00018 0.07023 0.03980 0.10902 -0.45902 D32 1.57821 -0.00008 0.06215 0.03528 0.09862 1.67683 D33 -0.01213 0.00003 -0.00014 0.00201 0.00185 -0.01028 D34 3.13164 0.00001 0.00020 0.00286 0.00305 3.13469 D35 3.13005 0.00008 -0.00162 0.00080 -0.00086 3.12919 D36 -0.00937 0.00007 -0.00129 0.00165 0.00034 -0.00903 D37 -1.40912 -0.00040 0.06338 0.04839 0.11073 -1.29840 D38 0.48551 0.00285 0.07936 0.05378 0.13006 0.61557 D39 -0.86900 -0.00244 -0.11635 -0.07234 -0.18569 -1.05469 D40 -2.94036 -0.00323 -0.12158 -0.08946 -0.20956 3.13326 D41 1.29612 -0.00112 -0.12228 -0.06421 -0.18680 1.10932 D42 0.16190 -0.00128 -0.01276 -0.00918 -0.02299 0.13891 D43 -2.01722 0.00039 -0.01960 0.01359 -0.00617 -2.02338 D44 2.30996 -0.00016 -0.01875 0.00740 -0.01165 2.29831 D45 2.11900 0.00048 0.00998 -0.02240 -0.01365 2.10535 D46 -0.06012 0.00215 0.00314 0.00036 0.00318 -0.05695 D47 -2.01613 0.00161 0.00399 -0.00583 -0.00231 -2.01844 Item Value Threshold Converged? Maximum Force 0.006642 0.000450 NO RMS Force 0.001533 0.000300 NO Maximum Displacement 0.259765 0.001800 NO RMS Displacement 0.052292 0.001200 NO Predicted change in Energy=-1.287281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376414 -4.121633 -0.382387 2 6 0 0.016362 -4.131478 -0.377777 3 6 0 0.742257 -2.925704 -0.281957 4 6 0 0.043808 -1.710707 -0.223905 5 6 0 -1.361566 -1.708890 -0.217147 6 6 0 -2.070240 -2.906179 -0.289607 7 1 0 -1.929970 -5.056916 -0.454933 8 1 0 0.550842 -5.078325 -0.438537 9 1 0 -1.900176 -0.762942 -0.156720 10 1 0 -3.158965 -2.901387 -0.277653 11 8 0 1.897970 -0.386038 -1.039631 12 16 0 3.145593 -1.522357 -0.762793 13 8 0 3.902041 -1.091667 0.416707 14 6 0 0.770138 -0.394165 -0.180330 15 1 0 0.165703 0.440579 -0.604052 16 1 0 1.059429 -0.143732 0.863140 17 6 0 2.223279 -2.996185 -0.188576 18 1 0 2.525649 -3.200963 0.863653 19 1 0 2.614621 -3.855949 -0.777423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392818 0.000000 3 C 2.434974 1.410672 0.000000 4 C 2.802625 2.425812 1.402647 0.000000 5 C 2.418440 2.791670 2.431236 1.405391 0.000000 6 C 1.402616 2.421372 2.812576 2.429541 1.393187 7 H 1.089239 2.156524 3.422394 3.891822 3.404247 8 H 2.152377 1.088981 2.166779 3.412330 3.880645 9 H 3.406767 3.881884 3.416969 2.163757 1.090216 10 H 2.162743 3.406736 3.901300 3.417361 2.157858 11 O 5.010811 4.243445 2.891306 2.420346 3.612616 12 S 5.229674 4.092412 2.824290 3.153879 4.543898 13 O 6.138512 4.997014 3.719685 3.959742 5.337442 14 C 4.306104 3.817679 2.533732 1.504240 2.504799 15 H 4.820896 4.580088 3.430455 2.188013 2.665045 16 H 4.827874 4.304647 3.025097 2.160686 3.078630 17 C 3.776504 2.489010 1.485636 2.530573 3.809076 18 H 4.198374 2.950174 2.137446 3.092439 4.301726 19 H 4.019328 2.643214 2.148624 3.393748 4.553441 6 7 8 9 10 6 C 0.000000 7 H 2.161637 0.000000 8 H 3.407414 2.480958 0.000000 9 H 2.154077 4.304420 4.970859 0.000000 10 H 1.088800 2.487601 4.304371 2.484376 0.000000 11 O 4.760288 6.067297 4.918702 3.917588 5.699138 12 S 5.416991 6.192675 4.413931 5.138464 6.471826 13 O 6.281678 7.106004 5.277823 5.839742 7.322228 14 C 3.793403 5.395112 4.696394 2.695761 4.661918 15 H 4.037216 5.885280 5.534801 2.432369 4.725324 16 H 4.330678 5.900271 5.128668 3.191049 5.167293 17 C 4.295651 4.644032 2.682319 4.689485 5.383816 18 H 4.747537 5.003576 3.019942 5.154904 5.805787 19 H 4.804992 4.711648 2.422443 5.507753 5.873265 11 12 13 14 15 11 O 0.000000 12 S 1.710095 0.000000 13 O 2.575876 1.465922 0.000000 14 C 1.417910 2.693486 3.263706 0.000000 15 H 1.968190 3.571843 4.165327 1.114307 0.000000 16 H 2.093419 2.982674 3.029575 1.111412 1.814613 17 C 2.764596 1.830999 2.609942 2.980302 4.027107 18 H 3.455471 2.418135 2.557996 3.471287 4.580866 19 H 3.552833 2.393282 3.274851 3.967692 4.948475 16 17 18 19 16 H 0.000000 17 C 3.255326 0.000000 18 H 3.390643 1.113799 0.000000 19 H 4.346334 1.113140 1.769196 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.029706 -0.902263 0.083478 2 6 0 1.760012 -1.474799 0.078734 3 6 0 0.609581 -0.668355 -0.048360 4 6 0 0.757612 0.723605 -0.137538 5 6 0 2.042195 1.293632 -0.143947 6 6 0 3.173695 0.487430 -0.040429 7 1 0 3.913393 -1.531681 0.180280 8 1 0 1.653469 -2.555215 0.163748 9 1 0 2.152875 2.374906 -0.228603 10 1 0 4.167548 0.931958 -0.052198 11 8 0 -1.482470 1.203722 0.643229 12 16 0 -2.160969 -0.346332 0.395445 13 8 0 -3.014316 -0.286287 -0.794984 14 6 0 -0.438570 1.632367 -0.215260 15 1 0 -0.227896 2.649970 0.186958 16 1 0 -0.793252 1.719792 -1.264925 17 6 0 -0.715346 -1.334109 -0.140306 18 1 0 -0.897810 -1.668342 -1.186988 19 1 0 -0.731848 -2.264610 0.470413 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3813914 0.6863823 0.5644180 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 340.6658381720 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003768 -0.001325 -0.000233 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777215131065E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-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 -0.000531202 0.001135868 -0.000008146 2 6 0.000672488 0.000628145 0.000074067 3 6 -0.000037270 -0.000891704 0.000799211 4 6 -0.001311988 0.001309751 -0.001079055 5 6 0.000241775 -0.000135113 -0.000651160 6 6 0.000353962 -0.001178545 -0.000016420 7 1 0.000218422 0.000063032 0.000105222 8 1 -0.000292099 0.000125853 0.000032743 9 1 0.000073716 -0.000297710 -0.000134173 10 1 0.000287741 0.000102364 -0.000095971 11 8 0.010949044 -0.009927313 -0.000330538 12 16 -0.007202108 0.008958338 -0.000823158 13 8 -0.000137245 -0.000629494 -0.000620894 14 6 -0.005073669 0.001395454 0.003720784 15 1 -0.000536429 -0.000502471 0.001895811 16 1 0.001996671 0.000840075 -0.002014717 17 6 0.001678584 -0.002153914 -0.002717226 18 1 -0.001048524 -0.000100026 0.000283363 19 1 -0.000301871 0.001257412 0.001580257 ------------------------------------------------------------------- Cartesian Forces: Max 0.010949044 RMS 0.002770830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010376251 RMS 0.001313218 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.47D-03 DEPred=-1.29D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 3.2401D+00 1.4723D+00 Trust test= 1.14D+00 RLast= 4.91D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.01767 0.01870 0.01961 0.02017 Eigenvalues --- 0.02057 0.02123 0.02154 0.02205 0.02293 Eigenvalues --- 0.03729 0.05010 0.05503 0.07157 0.07955 Eigenvalues --- 0.08099 0.09771 0.11229 0.12756 0.13085 Eigenvalues --- 0.14615 0.16000 0.16015 0.16039 0.16060 Eigenvalues --- 0.18877 0.21589 0.22003 0.22744 0.24046 Eigenvalues --- 0.24930 0.33607 0.33660 0.33686 0.33703 Eigenvalues --- 0.33907 0.36746 0.37217 0.37324 0.37987 Eigenvalues --- 0.39408 0.40098 0.41080 0.42131 0.42517 Eigenvalues --- 0.43844 0.48504 0.49870 0.53900 0.60724 Eigenvalues --- 0.63301 RFO step: Lambda=-5.73808880D-04 EMin= 5.04360393D-03 Quartic linear search produced a step of 0.19773. Iteration 1 RMS(Cart)= 0.01426479 RMS(Int)= 0.00030826 Iteration 2 RMS(Cart)= 0.00021344 RMS(Int)= 0.00025611 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00025611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63204 -0.00024 0.00108 0.00024 0.00137 2.63342 R2 2.65056 -0.00125 0.00057 -0.00329 -0.00263 2.64793 R3 2.05836 -0.00017 -0.00009 -0.00060 -0.00069 2.05767 R4 2.66578 -0.00105 0.00003 -0.00201 -0.00202 2.66377 R5 2.05788 -0.00025 0.00020 -0.00029 -0.00009 2.05779 R6 2.65062 0.00059 0.00083 0.00195 0.00272 2.65334 R7 2.80745 -0.00013 0.00061 -0.00040 0.00041 2.80785 R8 2.65580 -0.00040 -0.00092 -0.00098 -0.00196 2.65385 R9 2.84260 -0.00020 -0.00335 -0.00504 -0.00857 2.83403 R10 2.63274 -0.00007 0.00092 0.00046 0.00141 2.63416 R11 2.06021 -0.00030 0.00024 -0.00035 -0.00011 2.06010 R12 2.05753 -0.00029 0.00009 -0.00071 -0.00063 2.05691 R13 3.23161 -0.01038 0.00599 -0.02477 -0.01884 3.21277 R14 2.67946 0.00422 0.00181 0.01218 0.01371 2.69317 R15 2.77019 -0.00076 -0.00029 -0.00052 -0.00081 2.76938 R16 3.46009 0.00034 -0.00410 0.00383 -0.00002 3.46007 R17 2.10573 -0.00081 -0.00116 -0.00349 -0.00465 2.10109 R18 2.10027 -0.00118 -0.00152 -0.00448 -0.00601 2.09426 R19 2.10478 0.00000 0.00047 0.00065 0.00112 2.10589 R20 2.10353 -0.00191 0.00057 -0.00582 -0.00525 2.09828 A1 2.09504 0.00022 -0.00003 0.00006 0.00007 2.09511 A2 2.09710 -0.00027 0.00000 -0.00072 -0.00074 2.09636 A3 2.09104 0.00005 0.00003 0.00065 0.00067 2.09171 A4 2.10452 0.00004 -0.00049 0.00083 0.00025 2.10476 A5 2.09065 -0.00021 0.00000 -0.00142 -0.00137 2.08928 A6 2.08797 0.00018 0.00049 0.00060 0.00113 2.08910 A7 2.07942 -0.00001 0.00039 -0.00010 0.00025 2.07968 A8 2.06769 -0.00008 0.00179 -0.00228 -0.00015 2.06754 A9 2.13518 0.00010 -0.00224 0.00242 -0.00011 2.13507 A10 2.09355 -0.00026 0.00026 -0.00140 -0.00101 2.09254 A11 2.11635 -0.00076 -0.00275 0.00084 -0.00260 2.11375 A12 2.07325 0.00102 0.00251 0.00051 0.00356 2.07682 A13 2.10285 -0.00003 -0.00015 0.00119 0.00090 2.10375 A14 2.08912 0.00010 0.00014 0.00005 0.00025 2.08937 A15 2.09122 -0.00007 0.00001 -0.00124 -0.00116 2.09006 A16 2.09039 0.00006 0.00012 -0.00022 -0.00010 2.09030 A17 2.09344 0.00007 -0.00008 0.00048 0.00040 2.09384 A18 2.09935 -0.00013 -0.00004 -0.00026 -0.00031 2.09904 A19 2.06962 0.00166 -0.01072 0.01312 0.00093 2.07055 A20 1.88757 0.00010 0.00150 0.00936 0.01108 1.89865 A21 1.79069 0.00067 -0.00370 -0.00358 -0.00795 1.78274 A22 1.81738 0.00014 0.00437 -0.00182 0.00251 1.81989 A23 1.95146 -0.00145 -0.00985 -0.00876 -0.01960 1.93185 A24 1.96352 -0.00083 0.00833 0.00627 0.01493 1.97846 A25 1.92847 0.00296 0.00063 0.01570 0.01650 1.94496 A26 1.76881 0.00211 -0.00082 0.00837 0.00827 1.77708 A27 1.93977 -0.00223 0.00803 -0.01215 -0.00382 1.93595 A28 1.90647 -0.00079 -0.00647 -0.01093 -0.01757 1.88889 A29 2.03114 -0.00074 -0.00044 -0.00085 -0.00153 2.02961 A30 1.91637 -0.00076 -0.00412 -0.01150 -0.01557 1.90080 A31 1.93250 0.00057 0.00237 0.00751 0.00999 1.94249 A32 1.88338 0.00104 0.00301 0.00406 0.00710 1.89048 A33 1.85326 0.00013 -0.00071 0.00080 0.00013 1.85339 A34 1.83621 -0.00015 0.00006 0.00047 0.00055 1.83675 D1 -0.00138 0.00004 -0.00040 0.00103 0.00065 -0.00074 D2 3.12942 0.00013 -0.00027 0.00235 0.00212 3.13155 D3 -3.13975 -0.00002 -0.00056 0.00066 0.00008 -3.13967 D4 -0.00894 0.00008 -0.00043 0.00198 0.00156 -0.00738 D5 0.02004 -0.00012 -0.00098 -0.00523 -0.00624 0.01381 D6 -3.12491 -0.00010 -0.00122 -0.00594 -0.00718 -3.13209 D7 -3.12476 -0.00006 -0.00082 -0.00486 -0.00568 -3.13044 D8 0.01346 -0.00005 -0.00105 -0.00557 -0.00662 0.00685 D9 -0.02685 0.00017 0.00238 0.00750 0.00991 -0.01694 D10 3.07045 0.00028 0.00088 0.00877 0.00974 3.08019 D11 3.12551 0.00007 0.00225 0.00619 0.00844 3.13396 D12 -0.06037 0.00018 0.00076 0.00746 0.00827 -0.05210 D13 0.03645 -0.00029 -0.00296 -0.01186 -0.01488 0.02157 D14 -3.09560 -0.00025 -0.00427 -0.00636 -0.01065 -3.10625 D15 -3.05906 -0.00040 -0.00150 -0.01306 -0.01470 -3.07376 D16 0.09208 -0.00035 -0.00281 -0.00756 -0.01047 0.08161 D17 2.70638 -0.00027 -0.00529 0.00500 -0.00032 2.70605 D18 -1.43160 -0.00006 -0.00497 0.00036 -0.00465 -1.43625 D19 0.58844 -0.00036 -0.00593 -0.00152 -0.00750 0.58094 D20 -0.48100 -0.00016 -0.00676 0.00625 -0.00049 -0.48149 D21 1.66421 0.00005 -0.00645 0.00160 -0.00481 1.65940 D22 -2.59893 -0.00025 -0.00741 -0.00028 -0.00767 -2.60660 D23 -0.01821 0.00021 0.00164 0.00777 0.00947 -0.00875 D24 3.12550 0.00017 0.00217 0.00922 0.01142 3.13692 D25 3.11407 0.00015 0.00287 0.00241 0.00529 3.11936 D26 -0.02540 0.00011 0.00340 0.00385 0.00724 -0.01816 D27 0.69615 -0.00079 0.02457 -0.00414 0.02013 0.71628 D28 2.67314 0.00042 0.02284 0.00467 0.02715 2.70029 D29 -1.47420 0.00097 0.02078 0.00638 0.02729 -1.44691 D30 -2.43601 -0.00074 0.02329 0.00131 0.02435 -2.41166 D31 -0.45902 0.00047 0.02156 0.01012 0.03137 -0.42765 D32 1.67683 0.00102 0.01950 0.01183 0.03150 1.70834 D33 -0.01028 0.00000 0.00036 0.00085 0.00120 -0.00908 D34 3.13469 -0.00001 0.00060 0.00156 0.00214 3.13683 D35 3.12919 0.00004 -0.00017 -0.00059 -0.00075 3.12844 D36 -0.00903 0.00003 0.00007 0.00012 0.00019 -0.00884 D37 -1.29840 0.00067 0.02189 0.00445 0.02623 -1.27216 D38 0.61557 0.00115 0.02572 0.00422 0.02949 0.64506 D39 -1.05469 -0.00120 -0.03672 -0.00127 -0.03767 -1.09236 D40 3.13326 -0.00077 -0.04144 -0.00940 -0.05073 3.08254 D41 1.10932 -0.00007 -0.03694 0.00373 -0.03333 1.07599 D42 0.13891 -0.00032 -0.00455 -0.00358 -0.00816 0.13075 D43 -2.02338 0.00038 -0.00122 0.00901 0.00785 -2.01553 D44 2.29831 0.00003 -0.00230 0.00629 0.00398 2.30229 D45 2.10535 0.00008 -0.00270 0.00466 0.00184 2.10719 D46 -0.05695 0.00078 0.00063 0.01726 0.01786 -0.03909 D47 -2.01844 0.00043 -0.00046 0.01453 0.01398 -2.00446 Item Value Threshold Converged? Maximum Force 0.010376 0.000450 NO RMS Force 0.001313 0.000300 NO Maximum Displacement 0.082608 0.001800 NO RMS Displacement 0.014292 0.001200 NO Predicted change in Energy=-3.484084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376644 -4.121788 -0.381045 2 6 0 0.016833 -4.130781 -0.370879 3 6 0 0.741405 -2.925109 -0.279557 4 6 0 0.041603 -1.709329 -0.219391 5 6 0 -1.362743 -1.709094 -0.224395 6 6 0 -2.070914 -2.907407 -0.299208 7 1 0 -1.928500 -5.057917 -0.450049 8 1 0 0.550780 -5.078262 -0.425262 9 1 0 -1.903098 -0.763667 -0.173160 10 1 0 -3.159371 -2.902382 -0.298306 11 8 0 1.884800 -0.406224 -1.052954 12 16 0 3.139227 -1.519213 -0.773499 13 8 0 3.903793 -1.084055 0.398569 14 6 0 0.768546 -0.398634 -0.166945 15 1 0 0.171336 0.452711 -0.560338 16 1 0 1.084949 -0.151985 0.866126 17 6 0 2.223097 -2.994272 -0.192618 18 1 0 2.513908 -3.193273 0.864593 19 1 0 2.621351 -3.853958 -0.771613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393544 0.000000 3 C 2.434845 1.409606 0.000000 4 C 2.803126 2.426312 1.404088 0.000000 5 C 2.417814 2.790924 2.430880 1.404355 0.000000 6 C 1.401223 2.420840 2.812443 2.429916 1.393936 7 H 1.088873 2.156425 3.421451 3.891985 3.403765 8 H 2.152153 1.088934 2.166480 3.413408 3.879847 9 H 3.405487 3.881068 3.417097 2.162933 1.090156 10 H 2.161460 3.406245 3.900887 3.416993 2.158071 11 O 4.989377 4.222185 2.872329 2.406301 3.595903 12 S 5.226903 4.090444 2.823132 3.152532 4.539307 13 O 6.141550 4.998304 3.721563 3.960979 5.339959 14 C 4.302273 3.812556 2.529129 1.499707 2.502599 15 H 4.832642 4.590007 3.437075 2.192600 2.672014 16 H 4.834688 4.301379 3.020071 2.166157 3.099197 17 C 3.776895 2.488178 1.485851 2.531938 3.809323 18 H 4.189290 2.939506 2.126678 3.080488 4.291516 19 H 4.025946 2.649666 2.153851 3.399924 4.557729 6 7 8 9 10 6 C 0.000000 7 H 2.160492 0.000000 8 H 3.406138 2.479487 0.000000 9 H 2.153990 4.303242 4.969990 0.000000 10 H 1.088469 2.486845 4.302998 2.483543 0.000000 11 O 4.740434 6.045080 4.899136 3.905122 5.678376 12 S 5.412726 6.189419 4.414539 5.133839 6.466166 13 O 6.285589 7.108260 5.279686 5.843758 7.326680 14 C 3.791302 5.391023 4.691809 2.696474 4.659887 15 H 4.047996 5.898177 5.545618 2.435726 4.734862 16 H 4.348543 5.906044 5.120666 3.222219 5.189878 17 C 4.296212 4.643346 2.682123 4.690572 5.384290 18 H 4.738855 4.994013 3.011774 5.146831 5.798538 19 H 4.810039 4.717421 2.430256 5.511686 5.877607 11 12 13 14 15 11 O 0.000000 12 S 1.700125 0.000000 13 O 2.577344 1.465491 0.000000 14 C 1.425163 2.691418 3.258739 0.000000 15 H 1.978990 3.569636 4.148782 1.111848 0.000000 16 H 2.094580 2.962725 3.005535 1.108233 1.798651 17 C 2.748202 1.830988 2.612119 2.975519 4.028230 18 H 3.440989 2.424222 2.568611 3.452589 4.561938 19 H 3.536739 2.391492 3.268997 3.967086 4.959295 16 17 18 19 16 H 0.000000 17 C 3.239585 0.000000 18 H 3.360262 1.114391 0.000000 19 H 4.329817 1.110361 1.767829 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.027579 -0.902794 0.082204 2 6 0 1.757002 -1.475017 0.069670 3 6 0 0.607919 -0.668008 -0.054163 4 6 0 0.756963 0.725225 -0.144452 5 6 0 2.041085 1.293721 -0.136831 6 6 0 3.172393 0.486425 -0.029722 7 1 0 3.909981 -1.533771 0.176431 8 1 0 1.651204 -2.555998 0.147547 9 1 0 2.153535 2.375488 -0.211496 10 1 0 4.165768 0.931363 -0.028720 11 8 0 -1.465765 1.189920 0.651678 12 16 0 -2.159449 -0.341506 0.398764 13 8 0 -3.020354 -0.279844 -0.785595 14 6 0 -0.437232 1.628179 -0.232143 15 1 0 -0.240153 2.657120 0.140210 16 1 0 -0.813751 1.702002 -1.271838 17 6 0 -0.718063 -1.332687 -0.142053 18 1 0 -0.890664 -1.656485 -1.194304 19 1 0 -0.741660 -2.266492 0.458241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3906683 0.6870969 0.5655335 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 340.8566169630 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000570 -0.000370 0.000378 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781998645574E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-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 -0.000006678 0.000664939 0.000020422 2 6 0.000339733 0.000353751 -0.000220082 3 6 -0.000059593 -0.000850524 0.000126241 4 6 -0.002516066 -0.000519377 -0.000620194 5 6 -0.000424843 -0.000143996 -0.000583516 6 6 0.000228686 -0.000482230 -0.000027591 7 1 0.000112368 -0.000138821 0.000052646 8 1 -0.000196980 0.000134392 -0.000036070 9 1 0.000050014 -0.000233113 0.000016672 10 1 0.000097564 0.000153569 -0.000004724 11 8 0.007135254 -0.005974975 0.001075797 12 16 -0.005702612 0.006654373 -0.001586680 13 8 -0.000319839 -0.000442360 -0.000042960 14 6 -0.000596293 0.002503195 0.001081778 15 1 -0.000955266 -0.000719200 0.000387459 16 1 0.002263961 0.000058579 -0.000433741 17 6 0.000938880 -0.001523557 -0.000161892 18 1 0.000149112 0.000081416 0.000066765 19 1 -0.000537402 0.000423939 0.000889670 ------------------------------------------------------------------- Cartesian Forces: Max 0.007135254 RMS 0.001854668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007888380 RMS 0.000944491 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 DE= -4.78D-04 DEPred=-3.48D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 3.2401D+00 3.7984D-01 Trust test= 1.37D+00 RLast= 1.27D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.01777 0.01871 0.01954 0.02015 Eigenvalues --- 0.02056 0.02124 0.02154 0.02203 0.02293 Eigenvalues --- 0.03590 0.05157 0.05519 0.07076 0.07938 Eigenvalues --- 0.08105 0.10166 0.10866 0.12713 0.12907 Eigenvalues --- 0.13938 0.15947 0.16000 0.16034 0.16060 Eigenvalues --- 0.17555 0.21466 0.22003 0.22736 0.23979 Eigenvalues --- 0.24746 0.30502 0.33660 0.33684 0.33687 Eigenvalues --- 0.33748 0.35580 0.37194 0.37375 0.37980 Eigenvalues --- 0.38240 0.39850 0.40228 0.41195 0.42341 Eigenvalues --- 0.43887 0.48501 0.49506 0.53177 0.55307 Eigenvalues --- 0.63521 RFO step: Lambda=-2.59550974D-04 EMin= 5.01443863D-03 Quartic linear search produced a step of 0.73736. Iteration 1 RMS(Cart)= 0.01576639 RMS(Int)= 0.00022461 Iteration 2 RMS(Cart)= 0.00023121 RMS(Int)= 0.00008634 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63342 -0.00021 0.00101 0.00050 0.00152 2.63494 R2 2.64793 -0.00038 -0.00194 0.00052 -0.00140 2.64653 R3 2.05767 0.00006 -0.00051 0.00071 0.00020 2.05787 R4 2.66377 -0.00071 -0.00149 -0.00049 -0.00198 2.66179 R5 2.05779 -0.00021 -0.00007 -0.00013 -0.00020 2.05759 R6 2.65334 0.00051 0.00201 0.00150 0.00346 2.65681 R7 2.80785 0.00032 0.00030 0.00038 0.00071 2.80856 R8 2.65385 0.00015 -0.00144 0.00030 -0.00115 2.65269 R9 2.83403 0.00201 -0.00632 0.00379 -0.00257 2.83146 R10 2.63416 -0.00016 0.00104 0.00041 0.00146 2.63562 R11 2.06010 -0.00023 -0.00008 -0.00031 -0.00039 2.05971 R12 2.05691 -0.00010 -0.00046 0.00022 -0.00024 2.05667 R13 3.21277 -0.00789 -0.01389 -0.01422 -0.02810 3.18467 R14 2.69317 0.00114 0.01011 0.00057 0.01061 2.70378 R15 2.76938 -0.00033 -0.00060 0.00172 0.00112 2.77049 R16 3.46007 0.00080 -0.00002 0.00302 0.00307 3.46314 R17 2.10109 -0.00017 -0.00343 -0.00101 -0.00443 2.09665 R18 2.09426 0.00026 -0.00443 0.00187 -0.00256 2.09170 R19 2.10589 0.00009 0.00083 0.00042 0.00125 2.10714 R20 2.09828 -0.00098 -0.00387 -0.00225 -0.00612 2.09216 A1 2.09511 0.00023 0.00005 0.00042 0.00046 2.09557 A2 2.09636 -0.00028 -0.00054 -0.00126 -0.00181 2.09456 A3 2.09171 0.00006 0.00049 0.00085 0.00134 2.09305 A4 2.10476 0.00000 0.00018 -0.00020 -0.00006 2.10470 A5 2.08928 -0.00011 -0.00101 -0.00035 -0.00134 2.08794 A6 2.08910 0.00011 0.00084 0.00054 0.00140 2.09050 A7 2.07968 -0.00002 0.00019 -0.00017 -0.00001 2.07966 A8 2.06754 0.00019 -0.00011 0.00107 0.00106 2.06860 A9 2.13507 -0.00017 -0.00008 -0.00074 -0.00090 2.13417 A10 2.09254 -0.00006 -0.00074 0.00045 -0.00028 2.09226 A11 2.11375 -0.00118 -0.00192 -0.00448 -0.00656 2.10719 A12 2.07682 0.00124 0.00263 0.00399 0.00676 2.08357 A13 2.10375 -0.00019 0.00066 -0.00057 0.00005 2.10380 A14 2.08937 0.00017 0.00019 0.00047 0.00068 2.09005 A15 2.09006 0.00002 -0.00086 0.00011 -0.00072 2.08933 A16 2.09030 0.00005 -0.00007 0.00006 -0.00002 2.09028 A17 2.09384 0.00014 0.00029 0.00114 0.00143 2.09527 A18 2.09904 -0.00018 -0.00023 -0.00120 -0.00142 2.09762 A19 2.07055 0.00057 0.00069 -0.00223 -0.00202 2.06853 A20 1.89865 -0.00011 0.00817 -0.00389 0.00428 1.90293 A21 1.78274 0.00116 -0.00586 0.00248 -0.00353 1.77921 A22 1.81989 -0.00064 0.00185 -0.00811 -0.00624 1.81364 A23 1.93185 -0.00001 -0.01446 -0.00063 -0.01522 1.91663 A24 1.97846 -0.00136 0.01101 -0.00468 0.00635 1.98481 A25 1.94496 0.00159 0.01217 0.00506 0.01713 1.96209 A26 1.77708 0.00112 0.00610 0.00230 0.00868 1.78575 A27 1.93595 -0.00188 -0.00281 -0.01145 -0.01417 1.92178 A28 1.88889 0.00040 -0.01296 0.00880 -0.00432 1.88457 A29 2.02961 -0.00068 -0.00113 -0.00283 -0.00410 2.02551 A30 1.90080 0.00036 -0.01148 0.00495 -0.00648 1.89433 A31 1.94249 -0.00009 0.00737 -0.00154 0.00586 1.94835 A32 1.89048 0.00012 0.00523 -0.00363 0.00159 1.89207 A33 1.85339 0.00052 0.00010 0.00329 0.00340 1.85679 A34 1.83675 -0.00019 0.00040 -0.00018 0.00023 1.83699 D1 -0.00074 0.00003 0.00048 0.00214 0.00263 0.00189 D2 3.13155 0.00003 0.00157 0.00105 0.00265 3.13419 D3 -3.13967 0.00004 0.00006 0.00289 0.00294 -3.13673 D4 -0.00738 0.00003 0.00115 0.00180 0.00296 -0.00442 D5 0.01381 -0.00001 -0.00460 -0.00024 -0.00486 0.00895 D6 -3.13209 -0.00001 -0.00529 -0.00037 -0.00568 -3.13777 D7 -3.13044 -0.00002 -0.00419 -0.00099 -0.00518 -3.13562 D8 0.00685 -0.00002 -0.00488 -0.00112 -0.00600 0.00085 D9 -0.01694 -0.00002 0.00730 -0.00218 0.00514 -0.01180 D10 3.08019 0.00000 0.00718 0.00171 0.00895 3.08914 D11 3.13396 -0.00001 0.00623 -0.00109 0.00514 3.13909 D12 -0.05210 0.00000 0.00610 0.00280 0.00895 -0.04315 D13 0.02157 -0.00001 -0.01097 0.00036 -0.01065 0.01092 D14 -3.10625 0.00000 -0.00785 0.00280 -0.00510 -3.11135 D15 -3.07376 -0.00003 -0.01084 -0.00374 -0.01467 -3.08843 D16 0.08161 -0.00003 -0.00772 -0.00129 -0.00912 0.07249 D17 2.70605 -0.00014 -0.00024 -0.00915 -0.00945 2.69660 D18 -1.43625 -0.00018 -0.00343 -0.01202 -0.01544 -1.45169 D19 0.58094 -0.00025 -0.00553 -0.01017 -0.01573 0.56521 D20 -0.48149 -0.00012 -0.00036 -0.00511 -0.00548 -0.48698 D21 1.65940 -0.00017 -0.00355 -0.00798 -0.01148 1.64792 D22 -2.60660 -0.00023 -0.00566 -0.00613 -0.01176 -2.61837 D23 -0.00875 0.00003 0.00698 0.00152 0.00853 -0.00021 D24 3.13692 0.00000 0.00842 -0.00096 0.00748 -3.13879 D25 3.11936 0.00000 0.00390 -0.00094 0.00296 3.12232 D26 -0.01816 -0.00002 0.00534 -0.00342 0.00190 -0.01626 D27 0.71628 -0.00025 0.01485 0.00797 0.02261 0.73889 D28 2.70029 0.00031 0.02002 0.00761 0.02744 2.72773 D29 -1.44691 0.00105 0.02012 0.01959 0.03981 -1.40709 D30 -2.41166 -0.00024 0.01796 0.01042 0.02818 -2.38348 D31 -0.42765 0.00032 0.02313 0.01006 0.03302 -0.39463 D32 1.70834 0.00106 0.02323 0.02204 0.04539 1.75372 D33 -0.00908 -0.00001 0.00088 -0.00158 -0.00071 -0.00979 D34 3.13683 -0.00001 0.00158 -0.00145 0.00010 3.13693 D35 3.12844 0.00001 -0.00055 0.00090 0.00035 3.12879 D36 -0.00884 0.00001 0.00014 0.00103 0.00116 -0.00767 D37 -1.27216 0.00059 0.01934 0.00980 0.02916 -1.24301 D38 0.64506 0.00035 0.02175 0.00048 0.02214 0.66721 D39 -1.09236 -0.00075 -0.02777 -0.00810 -0.03598 -1.12834 D40 3.08254 0.00021 -0.03740 -0.00364 -0.04106 3.04148 D41 1.07599 -0.00006 -0.02458 -0.01024 -0.03476 1.04123 D42 0.13075 0.00011 -0.00602 0.00502 -0.00095 0.12980 D43 -2.01553 0.00002 0.00579 0.00340 0.00925 -2.00628 D44 2.30229 -0.00006 0.00293 0.00367 0.00661 2.30890 D45 2.10719 0.00021 0.00136 -0.00109 0.00028 2.10747 D46 -0.03909 0.00012 0.01317 -0.00271 0.01048 -0.02861 D47 -2.00446 0.00004 0.01031 -0.00243 0.00785 -1.99661 Item Value Threshold Converged? Maximum Force 0.007888 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.081057 0.001800 NO RMS Displacement 0.015790 0.001200 NO Predicted change in Energy=-2.362190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377571 -4.122275 -0.382545 2 6 0 0.016659 -4.130588 -0.366327 3 6 0 0.739652 -2.925247 -0.274319 4 6 0 0.037869 -1.708538 -0.213214 5 6 0 -1.365762 -1.709222 -0.231082 6 6 0 -2.072918 -2.908813 -0.309357 7 1 0 -1.927073 -5.060067 -0.449374 8 1 0 0.549959 -5.078540 -0.416603 9 1 0 -1.907706 -0.764618 -0.186260 10 1 0 -3.161206 -2.902890 -0.318444 11 8 0 1.873000 -0.424283 -1.066768 12 16 0 3.127959 -1.514241 -0.788988 13 8 0 3.893498 -1.073715 0.381176 14 6 0 0.771622 -0.403508 -0.153719 15 1 0 0.177685 0.459535 -0.518942 16 1 0 1.127843 -0.165644 0.866925 17 6 0 2.222141 -2.991420 -0.192407 18 1 0 2.510634 -3.176638 0.868633 19 1 0 2.624077 -3.853924 -0.758315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394348 0.000000 3 C 2.434588 1.408556 0.000000 4 C 2.803260 2.426977 1.405921 0.000000 5 C 2.417831 2.791485 2.431739 1.403745 0.000000 6 C 1.400484 2.421220 2.812836 2.430087 1.394709 7 H 1.088977 2.156136 3.420456 3.892237 3.404538 8 H 2.151969 1.088830 2.166310 3.414750 3.880297 9 H 3.404913 3.881412 3.418271 2.162631 1.089950 10 H 2.161566 3.407105 3.901172 3.416377 2.157799 11 O 4.970867 4.203964 2.857844 2.396992 3.583158 12 S 5.221766 4.087065 2.821318 3.149274 4.532417 13 O 6.136869 4.993307 3.715453 3.952490 5.332780 14 C 4.301235 3.808713 2.524823 1.498345 2.505850 15 H 4.840497 4.595481 3.439825 2.193983 2.677424 16 H 4.846979 4.298420 3.011401 2.176067 3.131504 17 C 3.777951 2.488394 1.486224 2.533232 3.810325 18 H 4.192590 2.941948 2.122714 3.072504 4.288255 19 H 4.028200 2.651193 2.155864 3.404157 4.560321 6 7 8 9 10 6 C 0.000000 7 H 2.160733 0.000000 8 H 3.405686 2.477318 0.000000 9 H 2.154071 4.303543 4.970221 0.000000 10 H 1.088343 2.488703 4.303003 2.482124 0.000000 11 O 4.724069 6.025962 4.882137 3.896776 5.660982 12 S 5.405922 6.183977 4.414633 5.126708 6.457814 13 O 6.280329 7.103511 5.277720 5.837079 7.321489 14 C 3.793703 5.390167 4.687661 2.703749 4.662744 15 H 4.056465 5.907694 5.551517 2.440919 4.742815 16 H 4.376469 5.917814 5.110571 3.268413 5.224323 17 C 4.297444 4.643416 2.683753 4.691942 5.385550 18 H 4.740078 4.997769 3.018826 5.143187 5.801195 19 H 4.812126 4.718389 2.432780 5.514355 5.879409 11 12 13 14 15 11 O 0.000000 12 S 1.685257 0.000000 13 O 2.569186 1.466083 0.000000 14 C 1.430778 2.681346 3.237499 0.000000 15 H 1.988804 3.559892 4.119264 1.109502 0.000000 16 H 2.088378 2.925957 2.951168 1.106881 1.792840 17 C 2.734337 1.832614 2.607686 2.966949 4.024366 18 H 3.424589 2.427419 2.563633 3.429229 4.537596 19 H 3.524442 2.393523 3.261814 3.962637 4.964681 16 17 18 19 16 H 0.000000 17 C 3.210090 0.000000 18 H 3.313337 1.115051 0.000000 19 H 4.299247 1.107121 1.765940 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.026104 -0.900006 0.083521 2 6 0 1.755569 -1.474027 0.062391 3 6 0 0.607014 -0.668403 -0.063398 4 6 0 0.755468 0.726762 -0.153345 5 6 0 2.038223 1.296418 -0.130299 6 6 0 3.170161 0.489312 -0.018445 7 1 0 3.907893 -1.532193 0.176585 8 1 0 1.652177 -2.555490 0.135186 9 1 0 2.150797 2.378452 -0.197524 10 1 0 4.162177 0.936779 -0.005508 11 8 0 -1.454551 1.173866 0.659973 12 16 0 -2.155270 -0.337590 0.405838 13 8 0 -3.017413 -0.271829 -0.778131 14 6 0 -0.443823 1.619813 -0.249249 15 1 0 -0.256319 2.657515 0.095731 16 1 0 -0.851740 1.669917 -1.277003 17 6 0 -0.719789 -1.332573 -0.149029 18 1 0 -0.893571 -1.642395 -1.205982 19 1 0 -0.744950 -2.271226 0.437498 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4003375 0.6884689 0.5673879 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 341.1185985800 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000628 -0.000334 -0.000183 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785041278261E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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 0.000252234 0.000452727 0.000089113 2 6 -0.000158465 0.000202080 -0.000267749 3 6 -0.000169024 -0.000452063 -0.000359334 4 6 -0.002314022 -0.001414481 -0.000064738 5 6 -0.000220823 -0.000163152 -0.000304877 6 6 0.000364508 -0.000145457 -0.000093607 7 1 0.000031187 -0.000047787 -0.000026031 8 1 -0.000087260 0.000133029 -0.000080494 9 1 0.000058810 -0.000121158 0.000063653 10 1 0.000043627 0.000058356 0.000048670 11 8 0.002557917 -0.001761177 0.000621137 12 16 -0.002400843 0.003046795 -0.000963895 13 8 0.000028126 -0.000209964 0.000048538 14 6 0.001607159 0.002448214 -0.000341190 15 1 -0.001098622 -0.000487767 -0.000427071 16 1 0.001240841 -0.000577326 0.000630468 17 6 -0.000054351 -0.000684004 0.001475928 18 1 0.000644495 0.000197991 -0.000193642 19 1 -0.000325495 -0.000474858 0.000145121 ------------------------------------------------------------------- Cartesian Forces: Max 0.003046795 RMS 0.000942850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003091847 RMS 0.000499286 Search for a local minimum. Step number 22 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 20 21 22 DE= -3.04D-04 DEPred=-2.36D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 3.2401D+00 3.8649D-01 Trust test= 1.29D+00 RLast= 1.29D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00486 0.01817 0.01871 0.01942 0.02015 Eigenvalues --- 0.02048 0.02124 0.02153 0.02200 0.02291 Eigenvalues --- 0.03374 0.05339 0.05498 0.07244 0.07706 Eigenvalues --- 0.08105 0.10620 0.11910 0.12279 0.12779 Eigenvalues --- 0.13693 0.15889 0.16000 0.16029 0.16063 Eigenvalues --- 0.17317 0.21367 0.22003 0.22736 0.23752 Eigenvalues --- 0.24654 0.28098 0.33659 0.33683 0.33687 Eigenvalues --- 0.33745 0.35079 0.37205 0.37400 0.37792 Eigenvalues --- 0.38091 0.39719 0.40186 0.41321 0.42338 Eigenvalues --- 0.43884 0.48494 0.49145 0.51760 0.54971 Eigenvalues --- 0.63875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-5.13599005D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40825 -0.40825 Iteration 1 RMS(Cart)= 0.01004742 RMS(Int)= 0.00007913 Iteration 2 RMS(Cart)= 0.00008139 RMS(Int)= 0.00002954 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63494 -0.00039 0.00062 -0.00055 0.00008 2.63502 R2 2.64653 -0.00031 -0.00057 -0.00086 -0.00142 2.64511 R3 2.05787 0.00003 0.00008 0.00003 0.00011 2.05798 R4 2.66179 -0.00043 -0.00081 -0.00048 -0.00129 2.66050 R5 2.05759 -0.00015 -0.00008 -0.00027 -0.00035 2.05724 R6 2.65681 0.00012 0.00141 -0.00003 0.00138 2.65818 R7 2.80856 0.00043 0.00029 0.00077 0.00107 2.80963 R8 2.65269 -0.00014 -0.00047 -0.00098 -0.00146 2.65124 R9 2.83146 0.00213 -0.00105 0.00366 0.00259 2.83405 R10 2.63562 -0.00034 0.00060 -0.00044 0.00016 2.63578 R11 2.05971 -0.00013 -0.00016 -0.00027 -0.00043 2.05927 R12 2.05667 -0.00004 -0.00010 -0.00008 -0.00018 2.05649 R13 3.18467 -0.00309 -0.01147 -0.00210 -0.01356 3.17111 R14 2.70378 -0.00010 0.00433 0.00058 0.00489 2.70866 R15 2.77049 -0.00001 0.00046 0.00024 0.00070 2.77119 R16 3.46314 0.00106 0.00125 0.00174 0.00302 3.46615 R17 2.09665 0.00035 -0.00181 0.00087 -0.00094 2.09572 R18 2.09170 0.00086 -0.00104 0.00226 0.00121 2.09291 R19 2.10714 -0.00005 0.00051 -0.00027 0.00024 2.10738 R20 2.09216 0.00018 -0.00250 0.00111 -0.00139 2.09077 A1 2.09557 0.00016 0.00019 0.00033 0.00052 2.09609 A2 2.09456 -0.00013 -0.00074 -0.00021 -0.00095 2.09361 A3 2.09305 -0.00002 0.00055 -0.00011 0.00043 2.09348 A4 2.10470 -0.00001 -0.00002 -0.00015 -0.00018 2.10452 A5 2.08794 -0.00001 -0.00055 0.00003 -0.00051 2.08744 A6 2.09050 0.00002 0.00057 0.00012 0.00070 2.09120 A7 2.07966 -0.00013 -0.00001 -0.00056 -0.00057 2.07909 A8 2.06860 0.00019 0.00043 0.00078 0.00125 2.06985 A9 2.13417 -0.00006 -0.00037 -0.00007 -0.00049 2.13369 A10 2.09226 0.00011 -0.00012 0.00079 0.00068 2.09294 A11 2.10719 -0.00069 -0.00268 -0.00212 -0.00488 2.10232 A12 2.08357 0.00059 0.00276 0.00130 0.00411 2.08768 A13 2.10380 -0.00018 0.00002 -0.00061 -0.00061 2.10319 A14 2.09005 0.00010 0.00028 0.00010 0.00038 2.09043 A15 2.08933 0.00008 -0.00030 0.00051 0.00022 2.08956 A16 2.09028 0.00005 -0.00001 0.00017 0.00016 2.09044 A17 2.09527 0.00004 0.00059 0.00005 0.00064 2.09591 A18 2.09762 -0.00009 -0.00058 -0.00022 -0.00080 2.09682 A19 2.06853 -0.00007 -0.00083 -0.00202 -0.00300 2.06553 A20 1.90293 0.00003 0.00175 0.00042 0.00218 1.90511 A21 1.77921 0.00078 -0.00144 0.00144 -0.00007 1.77914 A22 1.81364 -0.00043 -0.00255 -0.00222 -0.00477 1.80887 A23 1.91663 0.00033 -0.00621 -0.00041 -0.00672 1.90991 A24 1.98481 -0.00118 0.00259 -0.00652 -0.00391 1.98090 A25 1.96209 0.00007 0.00699 -0.00263 0.00431 1.96640 A26 1.78575 0.00047 0.00354 0.00338 0.00700 1.79275 A27 1.92178 -0.00055 -0.00579 -0.00115 -0.00691 1.91487 A28 1.88457 0.00089 -0.00177 0.00796 0.00616 1.89073 A29 2.02551 -0.00046 -0.00167 -0.00188 -0.00360 2.02191 A30 1.89433 0.00084 -0.00264 0.00652 0.00388 1.89821 A31 1.94835 -0.00042 0.00239 -0.00367 -0.00126 1.94709 A32 1.89207 -0.00034 0.00065 -0.00237 -0.00172 1.89035 A33 1.85679 0.00055 0.00139 0.00218 0.00359 1.86038 A34 1.83699 -0.00017 0.00009 -0.00084 -0.00075 1.83624 D1 0.00189 0.00000 0.00107 0.00060 0.00167 0.00356 D2 3.13419 0.00000 0.00108 0.00188 0.00297 3.13717 D3 -3.13673 0.00001 0.00120 -0.00041 0.00079 -3.13594 D4 -0.00442 0.00001 0.00121 0.00088 0.00209 -0.00234 D5 0.00895 0.00004 -0.00198 0.00067 -0.00131 0.00763 D6 -3.13777 0.00004 -0.00232 0.00084 -0.00149 -3.13926 D7 -3.13562 0.00003 -0.00211 0.00168 -0.00043 -3.13605 D8 0.00085 0.00003 -0.00245 0.00184 -0.00061 0.00024 D9 -0.01180 -0.00008 0.00210 -0.00225 -0.00015 -0.01195 D10 3.08914 -0.00009 0.00366 0.00174 0.00541 3.09455 D11 3.13909 -0.00007 0.00210 -0.00354 -0.00144 3.13765 D12 -0.04315 -0.00008 0.00365 0.00045 0.00412 -0.03903 D13 0.01092 0.00011 -0.00435 0.00265 -0.00171 0.00921 D14 -3.11135 0.00011 -0.00208 0.00501 0.00290 -3.10845 D15 -3.08843 0.00012 -0.00599 -0.00152 -0.00752 -3.09595 D16 0.07249 0.00012 -0.00372 0.00084 -0.00291 0.06958 D17 2.69660 -0.00012 -0.00386 -0.00982 -0.01369 2.68292 D18 -1.45169 -0.00023 -0.00630 -0.00912 -0.01543 -1.46712 D19 0.56521 -0.00017 -0.00642 -0.00830 -0.01472 0.55049 D20 -0.48698 -0.00014 -0.00224 -0.00571 -0.00794 -0.49492 D21 1.64792 -0.00024 -0.00469 -0.00501 -0.00969 1.63823 D22 -2.61837 -0.00019 -0.00480 -0.00419 -0.00898 -2.62735 D23 -0.00021 -0.00008 0.00348 -0.00142 0.00207 0.00186 D24 -3.13879 -0.00007 0.00305 -0.00146 0.00160 -3.13719 D25 3.12232 -0.00009 0.00121 -0.00379 -0.00260 3.11972 D26 -0.01626 -0.00008 0.00078 -0.00383 -0.00307 -0.01933 D27 0.73889 0.00012 0.00923 0.00462 0.01378 0.75267 D28 2.72773 0.00022 0.01120 0.00471 0.01587 2.74361 D29 -1.40709 0.00055 0.01625 0.00822 0.02452 -1.38258 D30 -2.38348 0.00012 0.01150 0.00697 0.01841 -2.36507 D31 -0.39463 0.00022 0.01348 0.00707 0.02051 -0.37413 D32 1.75372 0.00055 0.01853 0.01058 0.02915 1.78287 D33 -0.00979 0.00000 -0.00029 -0.00026 -0.00055 -0.01035 D34 3.13693 0.00000 0.00004 -0.00042 -0.00038 3.13655 D35 3.12879 -0.00001 0.00014 -0.00022 -0.00008 3.12870 D36 -0.00767 -0.00001 0.00048 -0.00038 0.00009 -0.00759 D37 -1.24301 0.00004 0.01190 -0.00023 0.01167 -1.23133 D38 0.66721 -0.00008 0.00904 -0.00192 0.00708 0.67429 D39 -1.12834 -0.00024 -0.01469 -0.00311 -0.01784 -1.14618 D40 3.04148 0.00071 -0.01676 0.00279 -0.01396 3.02752 D41 1.04123 -0.00032 -0.01419 -0.00751 -0.02165 1.01959 D42 0.12980 0.00026 -0.00039 0.00544 0.00506 0.13487 D43 -2.00628 -0.00026 0.00377 0.00005 0.00384 -2.00245 D44 2.30890 -0.00017 0.00270 0.00106 0.00375 2.31265 D45 2.10747 0.00043 0.00012 0.00568 0.00579 2.11327 D46 -0.02861 -0.00009 0.00428 0.00029 0.00456 -0.02405 D47 -1.99661 0.00000 0.00320 0.00129 0.00448 -1.99213 Item Value Threshold Converged? Maximum Force 0.003092 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.049383 0.001800 NO RMS Displacement 0.010058 0.001200 NO Predicted change in Energy=-6.984082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378059 -4.121680 -0.385944 2 6 0 0.016139 -4.130074 -0.364278 3 6 0 0.738238 -2.925365 -0.267538 4 6 0 0.034988 -1.708613 -0.207427 5 6 0 -1.367752 -1.709174 -0.233045 6 6 0 -2.073875 -2.909183 -0.315619 7 1 0 -1.926471 -5.059962 -0.455715 8 1 0 0.549047 -5.078000 -0.415234 9 1 0 -1.910114 -0.764969 -0.190508 10 1 0 -3.162005 -2.902980 -0.330348 11 8 0 1.865687 -0.432674 -1.075966 12 16 0 3.120091 -1.512689 -0.800315 13 8 0 3.890688 -1.067783 0.365326 14 6 0 0.774607 -0.405373 -0.146812 15 1 0 0.176068 0.459489 -0.498461 16 1 0 1.153975 -0.176736 0.868280 17 6 0 2.221458 -2.989316 -0.186833 18 1 0 2.515727 -3.162498 0.874786 19 1 0 2.621922 -3.857056 -0.744277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394391 0.000000 3 C 2.433907 1.407875 0.000000 4 C 2.802047 2.426610 1.406649 0.000000 5 C 2.417369 2.791618 2.432181 1.402974 0.000000 6 C 1.399734 2.420971 2.812571 2.429070 1.394795 7 H 1.089035 2.155640 3.419443 3.891081 3.404340 8 H 2.151544 1.088646 2.165975 3.414706 3.880245 9 H 3.404231 3.881312 3.418628 2.161983 1.089720 10 H 2.161200 3.406979 3.900813 3.415024 2.157310 11 O 4.960523 4.195009 2.852754 2.394543 3.577023 12 S 5.216502 4.083547 2.820058 3.147660 4.527818 13 O 6.135991 4.992202 3.713363 3.950333 5.331099 14 C 4.301406 3.807357 2.523145 1.499715 2.509389 15 H 4.838914 4.594309 3.438982 2.192092 2.675243 16 H 4.852510 4.294503 3.002979 2.180808 3.149665 17 C 3.778680 2.489227 1.486790 2.534024 3.810948 18 H 4.203693 2.952867 2.126171 3.072301 4.291951 19 H 4.024708 2.647460 2.154900 3.405326 4.559852 6 7 8 9 10 6 C 0.000000 7 H 2.160371 0.000000 8 H 3.404910 2.475915 0.000000 9 H 2.154096 4.303204 4.969931 0.000000 10 H 1.088247 2.488942 4.302304 2.481507 0.000000 11 O 4.715017 6.014730 4.873312 3.892445 5.651198 12 S 5.400224 6.178162 4.412482 5.121905 6.451241 13 O 6.279367 7.102882 5.278038 5.835233 7.320682 14 C 3.796237 5.390403 4.685763 2.709049 4.665687 15 H 4.055075 5.906508 5.550660 2.438501 4.741011 16 H 4.391686 5.923513 5.102523 3.294798 5.243739 17 C 4.298011 4.643834 2.685467 4.692294 5.386068 18 H 4.748229 5.010362 3.033337 5.145004 5.810020 19 H 4.809649 4.713611 2.428124 5.514256 5.876684 11 12 13 14 15 11 O 0.000000 12 S 1.678078 0.000000 13 O 2.565407 1.466451 0.000000 14 C 1.433363 2.674792 3.226613 0.000000 15 H 1.996066 3.556386 4.108174 1.109005 0.000000 16 H 2.086176 2.904237 2.921733 1.107523 1.796960 17 C 2.730119 1.834210 2.604514 2.961713 4.021814 18 H 3.417591 2.427568 2.556931 3.417149 4.525329 19 H 3.522542 2.397367 3.258992 3.960260 4.967413 16 17 18 19 16 H 0.000000 17 C 3.188007 0.000000 18 H 3.281644 1.115177 0.000000 19 H 4.277846 1.106386 1.764951 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.024570 -0.898362 0.087681 2 6 0 1.754591 -1.473410 0.059381 3 6 0 0.606809 -0.668854 -0.072512 4 6 0 0.755755 0.727079 -0.161090 5 6 0 2.037117 1.297508 -0.128562 6 6 0 3.168609 0.490437 -0.011032 7 1 0 3.905817 -1.530798 0.184765 8 1 0 1.652165 -2.554753 0.132587 9 1 0 2.149565 2.379481 -0.193208 10 1 0 4.159963 0.938880 0.008885 11 8 0 -1.448418 1.167141 0.664624 12 16 0 -2.151361 -0.335398 0.411256 13 8 0 -3.018475 -0.268020 -0.769444 14 6 0 -0.448620 1.615297 -0.259545 15 1 0 -0.258588 2.656313 0.072214 16 1 0 -0.872713 1.647539 -1.282146 17 6 0 -0.721027 -1.332141 -0.158810 18 1 0 -0.903384 -1.633314 -1.216950 19 1 0 -0.742724 -2.275256 0.419250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4052157 0.6891915 0.5683861 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 341.2420675827 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000182 -0.000288 -0.000049 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785969205901E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 0.000154364 -0.000037606 0.000034228 2 6 -0.000041886 0.000010779 -0.000258587 3 6 0.000233047 -0.000206527 -0.000430681 4 6 -0.000966123 -0.000946380 0.000190372 5 6 -0.000120748 0.000111977 -0.000138999 6 6 -0.000009282 0.000076780 -0.000043179 7 1 -0.000024299 -0.000049566 -0.000029942 8 1 0.000003992 0.000042767 -0.000021301 9 1 -0.000006578 -0.000010127 0.000061852 10 1 -0.000045240 0.000013116 0.000048223 11 8 -0.000056217 0.000197300 0.000635549 12 16 -0.000494242 0.000975866 -0.000665209 13 8 0.000201794 -0.000035570 0.000036213 14 6 0.001533848 0.001431079 -0.000620552 15 1 -0.000441725 -0.000303474 -0.000448058 16 1 0.000412095 -0.000551774 0.000410237 17 6 -0.000652434 -0.000428615 0.001591831 18 1 0.000363738 0.000225667 -0.000332161 19 1 -0.000044104 -0.000515691 -0.000019835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591831 RMS 0.000496687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001195654 RMS 0.000254566 Search for a local minimum. Step number 23 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 20 21 22 23 DE= -9.28D-05 DEPred=-6.98D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 3.2401D+00 2.2408D-01 Trust test= 1.33D+00 RLast= 7.47D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00479 0.01797 0.01849 0.01935 0.02014 Eigenvalues --- 0.02031 0.02124 0.02153 0.02201 0.02286 Eigenvalues --- 0.02980 0.05220 0.05522 0.07421 0.07535 Eigenvalues --- 0.08107 0.10053 0.11388 0.12722 0.13042 Eigenvalues --- 0.13848 0.15950 0.16000 0.16026 0.16061 Eigenvalues --- 0.18212 0.21151 0.22003 0.22737 0.23313 Eigenvalues --- 0.24795 0.28541 0.33662 0.33680 0.33687 Eigenvalues --- 0.33736 0.34997 0.37099 0.37363 0.37489 Eigenvalues --- 0.38156 0.39575 0.40194 0.41296 0.42309 Eigenvalues --- 0.43993 0.47127 0.48530 0.50514 0.55015 Eigenvalues --- 0.64155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-1.53790749D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.03349 -1.42019 0.38670 Iteration 1 RMS(Cart)= 0.00716195 RMS(Int)= 0.00003913 Iteration 2 RMS(Cart)= 0.00003775 RMS(Int)= 0.00002347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63502 -0.00002 -0.00050 0.00075 0.00024 2.63526 R2 2.64511 0.00016 -0.00092 0.00130 0.00037 2.64549 R3 2.05798 0.00006 0.00004 0.00027 0.00031 2.05828 R4 2.66050 -0.00005 -0.00056 0.00027 -0.00030 2.66020 R5 2.05724 -0.00003 -0.00028 0.00013 -0.00015 2.05710 R6 2.65818 0.00009 0.00008 0.00035 0.00044 2.65862 R7 2.80963 -0.00001 0.00083 -0.00132 -0.00050 2.80913 R8 2.65124 0.00007 -0.00106 0.00085 -0.00021 2.65103 R9 2.83405 0.00120 0.00367 0.00043 0.00411 2.83816 R10 2.63578 0.00000 -0.00040 0.00080 0.00040 2.63618 R11 2.05927 0.00000 -0.00030 0.00021 -0.00009 2.05918 R12 2.05649 0.00004 -0.00010 0.00029 0.00019 2.05668 R13 3.17111 -0.00054 -0.00315 -0.00085 -0.00401 3.16710 R14 2.70866 -0.00080 0.00095 -0.00183 -0.00086 2.70780 R15 2.77119 0.00012 0.00029 0.00022 0.00050 2.77169 R16 3.46615 0.00096 0.00193 0.00094 0.00285 3.46900 R17 2.09572 0.00014 0.00074 -0.00079 -0.00005 2.09567 R18 2.09291 0.00040 0.00224 -0.00077 0.00147 2.09438 R19 2.10738 -0.00026 -0.00024 -0.00111 -0.00135 2.10603 R20 2.09077 0.00040 0.00093 0.00021 0.00114 2.09191 A1 2.09609 0.00005 0.00036 0.00002 0.00038 2.09647 A2 2.09361 -0.00003 -0.00029 -0.00007 -0.00035 2.09325 A3 2.09348 -0.00002 -0.00007 0.00004 -0.00003 2.09346 A4 2.10452 0.00000 -0.00016 -0.00009 -0.00024 2.10428 A5 2.08744 0.00002 -0.00001 0.00018 0.00016 2.08760 A6 2.09120 -0.00002 0.00018 -0.00011 0.00007 2.09127 A7 2.07909 -0.00005 -0.00058 0.00017 -0.00041 2.07869 A8 2.06985 0.00010 0.00088 0.00037 0.00122 2.07107 A9 2.13369 -0.00005 -0.00016 -0.00054 -0.00069 2.13300 A10 2.09294 0.00012 0.00081 0.00025 0.00106 2.09400 A11 2.10232 -0.00023 -0.00250 -0.00047 -0.00294 2.09938 A12 2.08768 0.00011 0.00163 0.00021 0.00181 2.08949 A13 2.10319 -0.00011 -0.00064 -0.00027 -0.00090 2.10229 A14 2.09043 0.00006 0.00013 0.00039 0.00051 2.09095 A15 2.08956 0.00005 0.00051 -0.00012 0.00039 2.08995 A16 2.09044 0.00000 0.00017 -0.00011 0.00007 2.09051 A17 2.09591 0.00002 0.00010 0.00013 0.00023 2.09614 A18 2.09682 -0.00002 -0.00028 -0.00002 -0.00029 2.09653 A19 2.06553 -0.00015 -0.00232 0.00031 -0.00189 2.06364 A20 1.90511 -0.00001 0.00059 0.00006 0.00066 1.90577 A21 1.77914 0.00032 0.00129 0.00013 0.00144 1.78058 A22 1.80887 -0.00012 -0.00251 -0.00029 -0.00280 1.80607 A23 1.90991 0.00028 -0.00106 -0.00023 -0.00126 1.90866 A24 1.98090 -0.00050 -0.00650 0.00047 -0.00602 1.97487 A25 1.96640 -0.00034 -0.00216 -0.00015 -0.00227 1.96413 A26 1.79275 -0.00004 0.00388 -0.00141 0.00239 1.79514 A27 1.91487 0.00003 -0.00166 -0.00083 -0.00253 1.91234 A28 1.89073 0.00063 0.00804 0.00200 0.01009 1.90081 A29 2.02191 -0.00026 -0.00213 -0.00091 -0.00303 2.01888 A30 1.89821 0.00060 0.00652 0.00170 0.00822 1.90643 A31 1.94709 -0.00029 -0.00357 -0.00052 -0.00410 1.94299 A32 1.89035 -0.00027 -0.00239 0.00017 -0.00222 1.88813 A33 1.86038 0.00031 0.00239 -0.00010 0.00228 1.86266 A34 1.83624 -0.00011 -0.00086 -0.00031 -0.00116 1.83507 D1 0.00356 0.00000 0.00071 0.00035 0.00106 0.00463 D2 3.13717 -0.00004 0.00205 -0.00184 0.00021 3.13737 D3 -3.13594 0.00002 -0.00032 0.00133 0.00102 -3.13492 D4 -0.00234 -0.00002 0.00101 -0.00085 0.00016 -0.00218 D5 0.00763 0.00004 0.00052 0.00079 0.00131 0.00895 D6 -3.13926 0.00004 0.00066 0.00091 0.00157 -3.13769 D7 -3.13605 0.00002 0.00156 -0.00020 0.00136 -3.13469 D8 0.00024 0.00002 0.00169 -0.00007 0.00162 0.00186 D9 -0.01195 -0.00007 -0.00214 -0.00116 -0.00330 -0.01525 D10 3.09455 -0.00010 0.00213 -0.00117 0.00095 3.09550 D11 3.13765 -0.00003 -0.00348 0.00103 -0.00244 3.13521 D12 -0.03903 -0.00007 0.00079 0.00102 0.00181 -0.03722 D13 0.00921 0.00010 0.00235 0.00084 0.00320 0.01241 D14 -3.10845 0.00010 0.00497 0.00166 0.00664 -3.10181 D15 -3.09595 0.00014 -0.00210 0.00083 -0.00125 -3.09720 D16 0.06958 0.00014 0.00052 0.00165 0.00220 0.07177 D17 2.68292 -0.00010 -0.01049 -0.00475 -0.01521 2.66771 D18 -1.46712 -0.00015 -0.00997 -0.00384 -0.01381 -1.48093 D19 0.55049 -0.00008 -0.00913 -0.00349 -0.01262 0.53787 D20 -0.49492 -0.00013 -0.00609 -0.00474 -0.01081 -0.50573 D21 1.63823 -0.00018 -0.00558 -0.00383 -0.00942 1.62881 D22 -2.62735 -0.00011 -0.00473 -0.00348 -0.00823 -2.63557 D23 0.00186 -0.00007 -0.00116 0.00029 -0.00087 0.00099 D24 -3.13719 -0.00006 -0.00124 -0.00109 -0.00233 -3.13952 D25 3.11972 -0.00007 -0.00383 -0.00053 -0.00436 3.11536 D26 -0.01933 -0.00007 -0.00391 -0.00191 -0.00582 -0.02515 D27 0.75267 0.00022 0.00550 0.00126 0.00682 0.75948 D28 2.74361 0.00005 0.00579 -0.00036 0.00549 2.74910 D29 -1.38258 0.00023 0.00994 0.00259 0.01249 -1.37009 D30 -2.36507 0.00022 0.00813 0.00208 0.01026 -2.35480 D31 -0.37413 0.00005 0.00843 0.00046 0.00894 -0.36519 D32 1.78287 0.00022 0.01257 0.00341 0.01594 1.79881 D33 -0.01035 -0.00001 -0.00030 -0.00111 -0.00140 -0.01175 D34 3.13655 -0.00001 -0.00044 -0.00123 -0.00166 3.13488 D35 3.12870 -0.00001 -0.00022 0.00027 0.00005 3.12876 D36 -0.00759 -0.00001 -0.00036 0.00015 -0.00021 -0.00779 D37 -1.23133 -0.00020 0.00079 -0.00245 -0.00167 -1.23300 D38 0.67429 -0.00020 -0.00124 -0.00270 -0.00392 0.67037 D39 -1.14618 -0.00001 -0.00453 -0.00013 -0.00462 -1.15080 D40 3.02752 0.00047 0.00145 0.00021 0.00167 3.02919 D41 1.01959 -0.00024 -0.00893 -0.00103 -0.00999 1.00960 D42 0.13487 0.00031 0.00560 0.00509 0.01069 0.14555 D43 -2.00245 -0.00010 0.00039 0.00337 0.00376 -1.99869 D44 2.31265 0.00000 0.00132 0.00369 0.00502 2.31767 D45 2.11327 0.00037 0.00588 0.00510 0.01097 2.12424 D46 -0.02405 -0.00004 0.00067 0.00338 0.00404 -0.02000 D47 -1.99213 0.00006 0.00160 0.00370 0.00530 -1.98683 Item Value Threshold Converged? Maximum Force 0.001196 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.028224 0.001800 NO RMS Displacement 0.007164 0.001200 NO Predicted change in Energy=-2.181701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378308 -4.121356 -0.390876 2 6 0 0.015953 -4.129882 -0.365443 3 6 0 0.737436 -2.925550 -0.261926 4 6 0 0.033266 -1.709005 -0.202958 5 6 0 -1.369289 -1.708800 -0.232453 6 6 0 -2.074823 -2.909128 -0.318904 7 1 0 -1.926315 -5.059733 -0.464953 8 1 0 0.549081 -5.077512 -0.417912 9 1 0 -1.911771 -0.764780 -0.188576 10 1 0 -3.163033 -2.903092 -0.335111 11 8 0 1.861360 -0.434461 -1.079996 12 16 0 3.114703 -1.513459 -0.808474 13 8 0 3.894144 -1.065393 0.350391 14 6 0 0.776934 -0.405497 -0.143830 15 1 0 0.173252 0.457089 -0.492187 16 1 0 1.167282 -0.184745 0.869691 17 6 0 2.220324 -2.987621 -0.178559 18 1 0 2.521861 -3.150467 0.881907 19 1 0 2.618301 -3.861244 -0.729760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394519 0.000000 3 C 2.433712 1.407718 0.000000 4 C 2.801302 2.426385 1.406881 0.000000 5 C 2.417769 2.792529 2.433031 1.402865 0.000000 6 C 1.399932 2.421518 2.812884 2.428534 1.395006 7 H 1.089197 2.155674 3.419288 3.890498 3.404862 8 H 2.151695 1.088568 2.165814 3.414543 3.881077 9 H 3.404719 3.882179 3.419445 2.162160 1.089672 10 H 2.161601 3.407621 3.901220 3.414621 2.157403 11 O 4.956161 4.191926 2.852712 2.394908 3.574823 12 S 5.211781 4.079730 2.818530 3.146449 4.525057 13 O 6.138985 4.994385 3.714824 3.953076 5.334549 14 C 4.302757 3.807788 2.523128 1.501890 2.512514 15 H 4.835262 4.591416 3.437087 2.189797 2.671698 16 H 4.854479 4.291296 2.996220 2.181728 3.157793 17 C 3.778967 2.489767 1.486526 2.533511 3.810986 18 H 4.215913 2.965588 2.131458 3.073735 4.296656 19 H 4.019376 2.641422 2.152218 3.404711 4.558641 6 7 8 9 10 6 C 0.000000 7 H 2.160668 0.000000 8 H 3.405372 2.475907 0.000000 9 H 2.154484 4.303861 4.970718 0.000000 10 H 1.088347 2.489464 4.302876 2.481836 0.000000 11 O 4.711345 6.009817 4.870149 3.891048 5.647434 12 S 5.396179 6.173000 4.408790 5.119593 6.447101 13 O 6.282984 7.106144 5.279852 5.838621 7.324671 14 C 3.798861 5.391901 4.685591 2.712973 4.668824 15 H 4.051578 5.902902 5.547843 2.435665 4.737751 16 H 4.398439 5.925971 5.096985 3.307104 5.252865 17 C 4.298156 4.644383 2.686632 4.692050 5.386296 18 H 4.757068 5.024500 3.048752 5.147284 5.818964 19 H 4.806323 4.707445 2.420378 5.513848 5.873468 11 12 13 14 15 11 O 0.000000 12 S 1.675956 0.000000 13 O 2.564428 1.466717 0.000000 14 C 1.432908 2.671047 3.224394 0.000000 15 H 1.997521 3.554607 4.107667 1.108981 0.000000 16 H 2.084558 2.893815 2.912214 1.108299 1.804094 17 C 2.731312 1.835717 2.603156 2.958369 4.019314 18 H 3.414969 2.426653 2.552098 3.410538 4.518690 19 H 3.526821 2.400980 3.257497 3.959310 4.968169 16 17 18 19 16 H 0.000000 17 C 3.172355 0.000000 18 H 3.260451 1.114465 0.000000 19 H 4.263841 1.106989 1.764078 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.023500 -0.898190 0.093155 2 6 0 1.753653 -1.473568 0.059800 3 6 0 0.606755 -0.669331 -0.079827 4 6 0 0.756575 0.726837 -0.166903 5 6 0 2.037315 1.298079 -0.129218 6 6 0 3.168291 0.490638 -0.006851 7 1 0 3.904306 -1.530725 0.195287 8 1 0 1.650902 -2.554716 0.134251 9 1 0 2.149940 2.379921 -0.194931 10 1 0 4.159706 0.939073 0.015557 11 8 0 -1.445609 1.166564 0.665328 12 16 0 -2.147696 -0.334544 0.415177 13 8 0 -3.023166 -0.267627 -0.759699 14 6 0 -0.451613 1.613601 -0.264916 15 1 0 -0.256306 2.654524 0.063978 16 1 0 -0.881588 1.634327 -1.286199 17 6 0 -0.721361 -1.330921 -0.170193 18 1 0 -0.913545 -1.625443 -1.227716 19 1 0 -0.738765 -2.278621 0.401635 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4069336 0.6893912 0.5686620 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 341.2637945846 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 -0.000247 0.000029 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786389462925E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 0.000042205 0.000073406 0.000026309 2 6 -0.000178867 0.000010113 -0.000064859 3 6 0.000048589 0.000028667 -0.000303167 4 6 -0.000119494 -0.000201605 0.000157766 5 6 0.000105248 -0.000059835 0.000008569 6 6 0.000118298 0.000008062 -0.000014820 7 1 -0.000002168 0.000037175 -0.000026086 8 1 -0.000002942 -0.000000959 -0.000010474 9 1 0.000010171 -0.000017425 -0.000000905 10 1 0.000024612 -0.000018305 0.000008423 11 8 -0.000469905 0.000539482 0.000296992 12 16 0.000394616 0.000082763 -0.000477809 13 8 0.000179406 0.000012524 -0.000105586 14 6 0.000314587 0.000139168 -0.000134381 15 1 0.000041173 -0.000026708 -0.000057009 16 1 -0.000165890 -0.000151921 0.000023566 17 6 -0.000471303 -0.000468899 0.000691646 18 1 -0.000105710 0.000198621 -0.000122336 19 1 0.000237374 -0.000184326 0.000104162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691646 RMS 0.000212192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673450 RMS 0.000119281 Search for a local minimum. Step number 24 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 20 21 22 23 24 DE= -4.20D-05 DEPred=-2.18D-05 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 3.2401D+00 1.4954D-01 Trust test= 1.93D+00 RLast= 4.98D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00473 0.01391 0.01839 0.01937 0.02005 Eigenvalues --- 0.02018 0.02126 0.02153 0.02201 0.02266 Eigenvalues --- 0.02412 0.04916 0.05518 0.07166 0.07884 Eigenvalues --- 0.08102 0.09744 0.11114 0.12713 0.12934 Eigenvalues --- 0.14371 0.15930 0.16000 0.16042 0.16069 Eigenvalues --- 0.17428 0.21208 0.22003 0.22732 0.23627 Eigenvalues --- 0.24832 0.30351 0.33662 0.33682 0.33687 Eigenvalues --- 0.33768 0.35659 0.36961 0.37283 0.37505 Eigenvalues --- 0.38095 0.39587 0.40388 0.41217 0.42419 Eigenvalues --- 0.43889 0.46595 0.48521 0.51369 0.55221 Eigenvalues --- 0.63298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-3.86868709D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21054 0.00951 -0.32581 0.10576 Iteration 1 RMS(Cart)= 0.00480289 RMS(Int)= 0.00001516 Iteration 2 RMS(Cart)= 0.00001692 RMS(Int)= 0.00000717 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63526 -0.00013 -0.00009 -0.00010 -0.00019 2.63507 R2 2.64549 -0.00015 -0.00009 -0.00029 -0.00037 2.64512 R3 2.05828 -0.00003 0.00007 -0.00008 -0.00001 2.05828 R4 2.66020 0.00004 -0.00014 0.00004 -0.00009 2.66011 R5 2.05710 0.00000 -0.00009 0.00000 -0.00009 2.05701 R6 2.65862 -0.00005 0.00003 -0.00015 -0.00012 2.65850 R7 2.80913 0.00000 0.00006 -0.00015 -0.00010 2.80903 R8 2.65103 -0.00017 -0.00024 -0.00032 -0.00056 2.65047 R9 2.83816 0.00008 0.00171 0.00006 0.00178 2.83994 R10 2.63618 -0.00013 -0.00004 -0.00012 -0.00015 2.63603 R11 2.05918 -0.00002 -0.00007 -0.00007 -0.00014 2.05904 R12 2.05668 -0.00002 0.00003 -0.00008 -0.00005 2.05663 R13 3.16710 0.00040 -0.00086 -0.00056 -0.00142 3.16568 R14 2.70780 -0.00023 -0.00023 -0.00004 -0.00026 2.70755 R15 2.77169 0.00002 0.00014 -0.00020 -0.00006 2.77163 R16 3.46900 0.00067 0.00094 0.00110 0.00203 3.47104 R17 2.09567 -0.00003 0.00025 -0.00031 -0.00006 2.09561 R18 2.09438 -0.00007 0.00085 -0.00050 0.00035 2.09473 R19 2.10603 -0.00017 -0.00036 -0.00055 -0.00091 2.10512 R20 2.09191 0.00018 0.00058 0.00026 0.00084 2.09275 A1 2.09647 0.00000 0.00015 0.00001 0.00016 2.09663 A2 2.09325 0.00002 -0.00009 0.00006 -0.00003 2.09322 A3 2.09346 -0.00002 -0.00005 -0.00007 -0.00012 2.09334 A4 2.10428 0.00000 -0.00008 -0.00001 -0.00010 2.10418 A5 2.08760 -0.00001 0.00006 -0.00007 -0.00001 2.08759 A6 2.09127 0.00000 0.00002 0.00008 0.00011 2.09138 A7 2.07869 -0.00006 -0.00021 -0.00013 -0.00034 2.07835 A8 2.07107 0.00006 0.00042 0.00058 0.00100 2.07207 A9 2.13300 0.00000 -0.00016 -0.00046 -0.00063 2.13237 A10 2.09400 0.00001 0.00040 0.00013 0.00054 2.09453 A11 2.09938 0.00011 -0.00100 -0.00030 -0.00130 2.09808 A12 2.08949 -0.00012 0.00057 0.00015 0.00072 2.09021 A13 2.10229 0.00002 -0.00033 -0.00003 -0.00036 2.10193 A14 2.09095 -0.00001 0.00012 0.00010 0.00022 2.09117 A15 2.08995 -0.00001 0.00021 -0.00007 0.00014 2.09008 A16 2.09051 0.00002 0.00005 0.00003 0.00009 2.09060 A17 2.09614 -0.00003 0.00004 -0.00008 -0.00004 2.09609 A18 2.09653 0.00001 -0.00009 0.00005 -0.00004 2.09648 A19 2.06364 0.00004 -0.00084 0.00075 -0.00006 2.06358 A20 1.90577 -0.00007 0.00017 0.00042 0.00059 1.90636 A21 1.78058 -0.00010 0.00066 -0.00035 0.00030 1.78088 A22 1.80607 0.00012 -0.00098 0.00013 -0.00084 1.80523 A23 1.90866 0.00001 -0.00013 -0.00077 -0.00090 1.90775 A24 1.97487 0.00004 -0.00280 0.00047 -0.00233 1.97254 A25 1.96413 -0.00020 -0.00134 -0.00022 -0.00155 1.96258 A26 1.79514 -0.00012 0.00112 -0.00029 0.00081 1.79595 A27 1.91234 0.00022 -0.00055 0.00072 0.00015 1.91249 A28 1.90081 0.00007 0.00394 0.00011 0.00406 1.90488 A29 2.01888 -0.00010 -0.00100 -0.00083 -0.00184 2.01704 A30 1.90643 0.00009 0.00327 0.00078 0.00405 1.91049 A31 1.94299 0.00007 -0.00176 0.00048 -0.00128 1.94172 A32 1.88813 0.00002 -0.00101 0.00030 -0.00071 1.88742 A33 1.86266 -0.00004 0.00091 -0.00049 0.00042 1.86307 A34 1.83507 -0.00003 -0.00043 -0.00021 -0.00064 1.83444 D1 0.00463 -0.00002 0.00031 -0.00041 -0.00010 0.00453 D2 3.13737 -0.00001 0.00042 -0.00013 0.00028 3.13765 D3 -3.13492 -0.00002 0.00008 -0.00061 -0.00053 -3.13545 D4 -0.00218 -0.00001 0.00018 -0.00033 -0.00015 -0.00233 D5 0.00895 0.00001 0.00050 0.00020 0.00070 0.00965 D6 -3.13769 0.00001 0.00060 0.00010 0.00070 -3.13698 D7 -3.13469 0.00001 0.00074 0.00039 0.00113 -3.13355 D8 0.00186 0.00001 0.00084 0.00030 0.00114 0.00300 D9 -0.01525 0.00001 -0.00127 0.00030 -0.00097 -0.01622 D10 3.09550 -0.00002 0.00044 -0.00012 0.00032 3.09582 D11 3.13521 0.00000 -0.00137 0.00002 -0.00135 3.13386 D12 -0.03722 -0.00003 0.00034 -0.00039 -0.00006 -0.03728 D13 0.01241 0.00001 0.00142 0.00002 0.00145 0.01386 D14 -3.10181 0.00000 0.00258 0.00063 0.00321 -3.09859 D15 -3.09720 0.00004 -0.00037 0.00044 0.00008 -3.09712 D16 0.07177 0.00003 0.00079 0.00105 0.00184 0.07361 D17 2.66771 -0.00011 -0.00521 -0.00449 -0.00969 2.65802 D18 -1.48093 -0.00009 -0.00467 -0.00408 -0.00875 -1.48968 D19 0.53787 -0.00004 -0.00423 -0.00358 -0.00782 0.53005 D20 -0.50573 -0.00015 -0.00344 -0.00491 -0.00835 -0.51408 D21 1.62881 -0.00013 -0.00290 -0.00450 -0.00740 1.62141 D22 -2.63557 -0.00007 -0.00246 -0.00401 -0.00648 -2.64205 D23 0.00099 -0.00002 -0.00063 -0.00024 -0.00087 0.00012 D24 -3.13952 -0.00001 -0.00093 0.00017 -0.00076 -3.14028 D25 3.11536 -0.00001 -0.00180 -0.00085 -0.00265 3.11271 D26 -0.02515 0.00001 -0.00210 -0.00045 -0.00255 -0.02770 D27 0.75948 0.00014 0.00208 0.00156 0.00365 0.76314 D28 2.74910 0.00002 0.00175 0.00098 0.00275 2.75184 D29 -1.37009 -0.00002 0.00381 0.00133 0.00514 -1.36495 D30 -2.35480 0.00012 0.00323 0.00217 0.00542 -2.34939 D31 -0.36519 0.00001 0.00290 0.00159 0.00451 -0.36068 D32 1.79881 -0.00003 0.00497 0.00194 0.00690 1.80571 D33 -0.01175 0.00001 -0.00034 0.00013 -0.00022 -0.01197 D34 3.13488 0.00001 -0.00045 0.00022 -0.00022 3.13466 D35 3.12876 0.00000 -0.00004 -0.00028 -0.00032 3.12844 D36 -0.00779 0.00000 -0.00015 -0.00018 -0.00032 -0.00812 D37 -1.23300 -0.00023 -0.00087 -0.00304 -0.00391 -1.23691 D38 0.67037 -0.00017 -0.00161 -0.00290 -0.00451 0.66586 D39 -1.15080 0.00003 -0.00109 -0.00036 -0.00144 -1.15224 D40 3.02919 0.00004 0.00162 -0.00038 0.00125 3.03044 D41 1.00960 -0.00007 -0.00319 -0.00066 -0.00387 1.00573 D42 0.14555 0.00024 0.00347 0.00539 0.00886 0.15441 D43 -1.99869 0.00018 0.00066 0.00472 0.00538 -1.99331 D44 2.31767 0.00022 0.00118 0.00506 0.00624 2.32391 D45 2.12424 0.00017 0.00356 0.00576 0.00932 2.13356 D46 -0.02000 0.00010 0.00075 0.00510 0.00584 -0.01416 D47 -1.98683 0.00015 0.00127 0.00543 0.00670 -1.98012 Item Value Threshold Converged? Maximum Force 0.000673 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.023351 0.001800 NO RMS Displacement 0.004805 0.001200 NO Predicted change in Energy=-9.350276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378557 -4.121022 -0.393994 2 6 0 0.015552 -4.129799 -0.366003 3 6 0 0.736875 -2.925741 -0.258907 4 6 0 0.032314 -1.709486 -0.200202 5 6 0 -1.369899 -1.708902 -0.231687 6 6 0 -2.075122 -2.909114 -0.320953 7 1 0 -1.926519 -5.059157 -0.471333 8 1 0 0.548618 -5.077348 -0.419610 9 1 0 -1.912390 -0.764998 -0.187272 10 1 0 -3.163284 -2.903151 -0.338513 11 8 0 1.858553 -0.435419 -1.081514 12 16 0 3.111741 -1.514564 -0.814542 13 8 0 3.899304 -1.064592 0.338034 14 6 0 0.777685 -0.405849 -0.141469 15 1 0 0.171873 0.456018 -0.487799 16 1 0 1.172239 -0.189139 0.871496 17 6 0 2.219631 -2.986531 -0.173246 18 1 0 2.524110 -3.141974 0.886985 19 1 0 2.617635 -3.863867 -0.719401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394417 0.000000 3 C 2.433515 1.407669 0.000000 4 C 2.800645 2.426043 1.406815 0.000000 5 C 2.417590 2.792537 2.433092 1.402566 0.000000 6 C 1.399735 2.421367 2.812730 2.427956 1.394925 7 H 1.089193 2.155560 3.419101 3.889837 3.404624 8 H 2.151562 1.088523 2.165797 3.414265 3.881038 9 H 3.404498 3.882112 3.419437 2.161966 1.089598 10 H 2.161374 3.407407 3.901036 3.414060 2.157283 11 O 4.953305 4.190114 2.852464 2.394808 3.573075 12 S 5.208960 4.077626 2.817826 3.146154 4.523560 13 O 6.142756 4.997469 3.717684 3.957171 5.338935 14 C 4.302982 3.807764 2.522957 1.502830 2.513603 15 H 4.833417 4.590097 3.436264 2.188972 2.670119 16 H 4.854660 4.289304 2.992715 2.181610 3.160563 17 C 3.779253 2.490418 1.486472 2.532968 3.810575 18 H 4.222589 2.972986 2.134019 3.072954 4.297491 19 H 4.017657 2.639403 2.151603 3.405116 4.558747 6 7 8 9 10 6 C 0.000000 7 H 2.160412 0.000000 8 H 3.405141 2.475744 0.000000 9 H 2.154434 4.303567 4.970604 0.000000 10 H 1.088320 2.489095 4.302549 2.481795 0.000000 11 O 4.708653 6.006500 4.868424 3.889512 5.644519 12 S 5.393696 6.169765 4.406700 5.118321 6.444433 13 O 6.287312 7.109982 5.282361 5.843073 7.329268 14 C 3.799612 5.392105 4.685375 2.714330 4.669751 15 H 4.049807 5.900904 5.546596 2.434204 4.735987 16 H 4.400631 5.926429 5.094158 3.311728 5.256114 17 C 4.297990 4.644911 2.687842 4.691376 5.386097 18 H 4.760911 5.032765 3.058666 5.146511 5.822829 19 H 4.805443 4.705273 2.417281 5.514280 5.872570 11 12 13 14 15 11 O 0.000000 12 S 1.675204 0.000000 13 O 2.564302 1.466683 0.000000 14 C 1.432772 2.670224 3.226201 0.000000 15 H 1.998010 3.554262 4.109501 1.108949 0.000000 16 H 2.084689 2.891564 2.913398 1.108483 1.806832 17 C 2.731941 1.836793 2.603182 2.956372 4.017885 18 H 3.412242 2.426719 2.551082 3.405010 4.513158 19 H 3.530097 2.402585 3.255270 3.959458 4.969587 16 17 18 19 16 H 0.000000 17 C 3.164477 0.000000 18 H 3.247618 1.113984 0.000000 19 H 4.257199 1.107434 1.763620 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.022782 -0.898451 0.096777 2 6 0 1.753129 -1.473776 0.059619 3 6 0 0.606832 -0.669511 -0.084237 4 6 0 0.757485 0.726556 -0.170418 5 6 0 2.037812 1.297767 -0.129496 6 6 0 3.168139 0.490088 -0.003674 7 1 0 3.903178 -1.530933 0.202665 8 1 0 1.650095 -2.554805 0.134736 9 1 0 2.150781 2.379495 -0.195263 10 1 0 4.159591 0.938250 0.021067 11 8 0 -1.443478 1.166856 0.664449 12 16 0 -2.145547 -0.333991 0.417736 13 8 0 -3.028334 -0.267898 -0.751657 14 6 0 -0.452051 1.613040 -0.268732 15 1 0 -0.254529 2.653972 0.058702 16 1 0 -0.883389 1.628830 -1.289728 17 6 0 -0.721707 -1.329619 -0.178262 18 1 0 -0.918780 -1.618151 -1.236030 19 1 0 -0.738213 -2.281029 0.388268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4085153 0.6893507 0.5686789 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 341.2687400857 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000166 0.000100 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786523989402E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 -0.000014933 -0.000095292 -0.000008170 2 6 -0.000010912 -0.000019199 -0.000042041 3 6 0.000145939 -0.000034887 -0.000179501 4 6 0.000369212 0.000267817 0.000138510 5 6 0.000046355 0.000034053 0.000021522 6 6 -0.000065117 0.000050015 0.000014157 7 1 -0.000006814 0.000011319 -0.000006315 8 1 0.000018329 -0.000023768 0.000013098 9 1 -0.000010786 0.000021062 -0.000007540 10 1 -0.000008558 -0.000014249 -0.000003374 11 8 -0.000615168 0.000695727 0.000254979 12 16 0.000581556 -0.000345378 -0.000414244 13 8 0.000181335 0.000026198 -0.000103536 14 6 -0.000178606 -0.000465081 0.000006513 15 1 0.000228881 0.000095543 0.000095402 16 1 -0.000288209 0.000048475 -0.000144105 17 6 -0.000339198 -0.000465192 0.000141342 18 1 -0.000315972 0.000192038 0.000011347 19 1 0.000282667 0.000020799 0.000211956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695727 RMS 0.000227339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718892 RMS 0.000133086 Search for a local minimum. Step number 25 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 20 21 22 23 24 25 DE= -1.35D-05 DEPred=-9.35D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 3.2401D+00 9.5437D-02 Trust test= 1.44D+00 RLast= 3.18D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00413 0.00746 0.01836 0.01929 0.01984 Eigenvalues --- 0.02018 0.02129 0.02150 0.02158 0.02202 Eigenvalues --- 0.02304 0.04950 0.05525 0.07127 0.07859 Eigenvalues --- 0.08106 0.10373 0.11298 0.12507 0.12728 Eigenvalues --- 0.15322 0.15933 0.16001 0.16037 0.16074 Eigenvalues --- 0.17404 0.21424 0.22003 0.22736 0.23961 Eigenvalues --- 0.24657 0.29521 0.33664 0.33683 0.33688 Eigenvalues --- 0.33761 0.35693 0.37242 0.37392 0.38033 Eigenvalues --- 0.38422 0.39984 0.40430 0.41659 0.42464 Eigenvalues --- 0.43919 0.48512 0.48678 0.54379 0.56700 Eigenvalues --- 0.61935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.46476690D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.99261 -1.91505 -0.60986 0.72845 -0.19616 Iteration 1 RMS(Cart)= 0.01114018 RMS(Int)= 0.00007904 Iteration 2 RMS(Cart)= 0.00009507 RMS(Int)= 0.00002514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63507 0.00005 -0.00011 0.00011 0.00001 2.63508 R2 2.64512 0.00007 -0.00023 0.00036 0.00014 2.64525 R3 2.05828 -0.00001 -0.00001 0.00006 0.00005 2.05833 R4 2.66011 0.00008 0.00009 -0.00030 -0.00022 2.65989 R5 2.05701 0.00003 -0.00004 -0.00002 -0.00005 2.05696 R6 2.65850 0.00008 -0.00027 0.00025 -0.00003 2.65846 R7 2.80903 -0.00012 -0.00067 -0.00015 -0.00083 2.80820 R8 2.65047 0.00001 -0.00059 0.00011 -0.00049 2.64998 R9 2.83994 -0.00034 0.00197 0.00012 0.00210 2.84204 R10 2.63603 0.00005 -0.00007 0.00019 0.00013 2.63615 R11 2.05904 0.00002 -0.00013 0.00006 -0.00008 2.05896 R12 2.05663 0.00001 -0.00004 0.00007 0.00003 2.05666 R13 3.16568 0.00072 -0.00143 0.00005 -0.00138 3.16430 R14 2.70755 -0.00010 -0.00110 0.00054 -0.00055 2.70700 R15 2.77163 0.00002 -0.00024 -0.00019 -0.00043 2.77120 R16 3.47104 0.00042 0.00327 0.00091 0.00418 3.47521 R17 2.09561 -0.00008 -0.00049 0.00021 -0.00029 2.09532 R18 2.09473 -0.00022 -0.00034 0.00006 -0.00028 2.09445 R19 2.10512 -0.00010 -0.00180 -0.00009 -0.00189 2.10324 R20 2.09275 -0.00002 0.00130 -0.00019 0.00111 2.09386 A1 2.09663 -0.00002 0.00015 0.00008 0.00023 2.09686 A2 2.09322 0.00002 0.00006 -0.00011 -0.00005 2.09317 A3 2.09334 0.00000 -0.00021 0.00003 -0.00018 2.09315 A4 2.10418 0.00001 -0.00013 -0.00010 -0.00025 2.10394 A5 2.08759 0.00000 0.00001 0.00017 0.00018 2.08778 A6 2.09138 -0.00001 0.00012 -0.00006 0.00006 2.09144 A7 2.07835 0.00000 -0.00041 0.00013 -0.00026 2.07808 A8 2.07207 0.00000 0.00164 0.00046 0.00216 2.07423 A9 2.13237 0.00000 -0.00122 -0.00060 -0.00188 2.13049 A10 2.09453 -0.00003 0.00073 0.00010 0.00083 2.09536 A11 2.09808 0.00018 -0.00150 -0.00066 -0.00222 2.09586 A12 2.09021 -0.00015 0.00071 0.00057 0.00133 2.09153 A13 2.10193 0.00004 -0.00045 -0.00020 -0.00067 2.10126 A14 2.09117 -0.00002 0.00041 0.00002 0.00044 2.09161 A15 2.09008 -0.00002 0.00004 0.00018 0.00023 2.09031 A16 2.09060 0.00000 0.00009 0.00000 0.00009 2.09069 A17 2.09609 -0.00001 -0.00013 0.00004 -0.00008 2.09601 A18 2.09648 0.00002 0.00004 -0.00004 0.00000 2.09648 A19 2.06358 0.00008 0.00093 0.00038 0.00122 2.06480 A20 1.90636 -0.00010 0.00090 0.00027 0.00118 1.90754 A21 1.78088 -0.00020 0.00006 0.00001 -0.00004 1.78084 A22 1.80523 0.00016 -0.00058 0.00000 -0.00058 1.80465 A23 1.90775 -0.00006 -0.00131 -0.00055 -0.00189 1.90586 A24 1.97254 0.00025 -0.00179 0.00004 -0.00174 1.97080 A25 1.96258 -0.00008 -0.00219 -0.00006 -0.00227 1.96031 A26 1.79595 -0.00015 -0.00023 0.00044 0.00025 1.79620 A27 1.91249 0.00020 0.00100 0.00050 0.00153 1.91402 A28 1.90488 -0.00016 0.00475 -0.00031 0.00441 1.90929 A29 2.01704 -0.00002 -0.00279 -0.00096 -0.00385 2.01319 A30 1.91049 -0.00015 0.00538 0.00013 0.00553 1.91601 A31 1.94172 0.00018 -0.00104 0.00064 -0.00038 1.94134 A32 1.88742 0.00013 -0.00035 0.00028 -0.00006 1.88737 A33 1.86307 -0.00014 -0.00024 0.00004 -0.00016 1.86291 A34 1.83444 0.00001 -0.00091 -0.00006 -0.00099 1.83345 D1 0.00453 -0.00001 -0.00048 0.00012 -0.00036 0.00417 D2 3.13765 -0.00001 -0.00049 -0.00012 -0.00060 3.13705 D3 -3.13545 -0.00001 -0.00082 0.00017 -0.00065 -3.13610 D4 -0.00233 -0.00001 -0.00082 -0.00007 -0.00089 -0.00322 D5 0.00965 0.00000 0.00124 0.00012 0.00136 0.01101 D6 -3.13698 0.00000 0.00120 0.00023 0.00142 -3.13556 D7 -3.13355 -0.00001 0.00158 0.00007 0.00165 -3.13190 D8 0.00300 0.00000 0.00154 0.00018 0.00171 0.00471 D9 -0.01622 0.00002 -0.00111 -0.00032 -0.00143 -0.01765 D10 3.09582 -0.00001 -0.00041 -0.00059 -0.00099 3.09483 D11 3.13386 0.00002 -0.00110 -0.00008 -0.00119 3.13267 D12 -0.03728 -0.00001 -0.00041 -0.00035 -0.00076 -0.03804 D13 0.01386 -0.00002 0.00196 0.00028 0.00224 0.01610 D14 -3.09859 -0.00004 0.00437 0.00033 0.00470 -3.09389 D15 -3.09712 0.00002 0.00119 0.00055 0.00172 -3.09540 D16 0.07361 0.00000 0.00360 0.00059 0.00418 0.07779 D17 2.65802 -0.00010 -0.01505 -0.00591 -0.02096 2.63706 D18 -1.48968 -0.00006 -0.01332 -0.00613 -0.01946 -1.50913 D19 0.53005 -0.00004 -0.01181 -0.00575 -0.01754 0.51251 D20 -0.51408 -0.00013 -0.01432 -0.00618 -0.02048 -0.53456 D21 1.62141 -0.00010 -0.01258 -0.00640 -0.01898 1.60243 D22 -2.64205 -0.00007 -0.01107 -0.00602 -0.01706 -2.65911 D23 0.00012 0.00000 -0.00123 -0.00005 -0.00127 -0.00115 D24 -3.14028 0.00000 -0.00109 -0.00038 -0.00147 3.14144 D25 3.11271 0.00003 -0.00367 -0.00011 -0.00378 3.10892 D26 -0.02770 0.00003 -0.00353 -0.00045 -0.00398 -0.03168 D27 0.76314 0.00010 0.00491 0.00282 0.00769 0.77083 D28 2.75184 0.00001 0.00284 0.00304 0.00584 2.75769 D29 -1.36495 -0.00007 0.00596 0.00260 0.00859 -1.35636 D30 -2.34939 0.00007 0.00731 0.00287 0.01015 -2.33924 D31 -0.36068 -0.00001 0.00524 0.00308 0.00830 -0.35238 D32 1.80571 -0.00009 0.00837 0.00265 0.01105 1.81676 D33 -0.01197 0.00001 -0.00039 -0.00015 -0.00054 -0.01251 D34 3.13466 0.00000 -0.00034 -0.00026 -0.00060 3.13406 D35 3.12844 0.00001 -0.00052 0.00018 -0.00034 3.12809 D36 -0.00812 0.00000 -0.00048 0.00008 -0.00041 -0.00853 D37 -1.23691 -0.00020 -0.00841 -0.00490 -0.01330 -1.25021 D38 0.66586 -0.00015 -0.00872 -0.00481 -0.01355 0.65231 D39 -1.15224 0.00005 -0.00079 0.00002 -0.00076 -1.15300 D40 3.03044 -0.00013 0.00200 0.00000 0.00201 3.03245 D41 1.00573 0.00005 -0.00378 -0.00008 -0.00384 1.00189 D42 0.15441 0.00020 0.01559 0.00742 0.02301 0.17742 D43 -1.99331 0.00031 0.01079 0.00771 0.01851 -1.97479 D44 2.32391 0.00031 0.01212 0.00762 0.01975 2.34366 D45 2.13356 0.00007 0.01639 0.00771 0.02408 2.15764 D46 -0.01416 0.00018 0.01158 0.00800 0.01959 0.00543 D47 -1.98012 0.00018 0.01292 0.00791 0.02082 -1.95930 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.058415 0.001800 NO RMS Displacement 0.011154 0.001200 NO Predicted change in Energy=-9.704723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379047 -4.120877 -0.400948 2 6 0 0.014963 -4.129908 -0.368187 3 6 0 0.735670 -2.926245 -0.254225 4 6 0 0.030481 -1.710384 -0.195317 5 6 0 -1.371382 -1.709125 -0.230601 6 6 0 -2.076071 -2.909299 -0.325473 7 1 0 -1.926781 -5.058668 -0.484207 8 1 0 0.548274 -5.077208 -0.423169 9 1 0 -1.914014 -0.765425 -0.184612 10 1 0 -3.164211 -2.903597 -0.345449 11 8 0 1.852733 -0.436597 -1.082763 12 16 0 3.105658 -1.518115 -0.829056 13 8 0 3.914435 -1.064828 0.307122 14 6 0 0.778625 -0.407103 -0.135440 15 1 0 0.171143 0.455553 -0.476350 16 1 0 1.179434 -0.197998 0.876504 17 6 0 2.217727 -2.983997 -0.162197 18 1 0 2.524124 -3.121548 0.898906 19 1 0 2.618598 -3.869266 -0.694469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394424 0.000000 3 C 2.433249 1.407555 0.000000 4 C 2.799916 2.425741 1.406797 0.000000 5 C 2.417772 2.793040 2.433435 1.402308 0.000000 6 C 1.399807 2.421597 2.812695 2.427323 1.394992 7 H 1.089219 2.155557 3.418884 3.889131 3.404735 8 H 2.151657 1.088495 2.165711 3.414020 3.881513 9 H 3.404709 3.882576 3.419768 2.161972 1.089557 10 H 2.161402 3.407565 3.901013 3.413554 2.157356 11 O 4.948048 4.186712 2.851780 2.393887 3.569373 12 S 5.202905 4.072623 2.816044 3.145681 4.520899 13 O 6.153190 5.005661 3.726195 3.969167 5.352021 14 C 4.303272 3.807443 2.522306 1.503943 2.515322 15 H 4.832440 4.589394 3.435780 2.188618 2.669384 16 H 4.854553 4.285460 2.986437 2.180873 3.164784 17 C 3.779720 2.491529 1.486034 2.531251 3.809420 18 H 4.233558 2.986335 2.136918 3.067077 4.294844 19 H 4.016295 2.636913 2.151400 3.407091 4.560846 6 7 8 9 10 6 C 0.000000 7 H 2.160387 0.000000 8 H 3.405372 2.475877 0.000000 9 H 2.154599 4.303702 4.971040 0.000000 10 H 1.088338 2.488938 4.302693 2.482063 0.000000 11 O 4.703535 6.000544 4.865382 3.886282 5.639099 12 S 5.388813 6.162782 4.401375 5.116538 6.439308 13 O 6.299874 7.120167 5.288058 5.856814 7.342625 14 C 3.800840 5.392394 4.684627 2.716821 4.671460 15 H 4.049069 5.899829 5.545854 2.433882 4.735568 16 H 4.403886 5.926738 5.088635 3.319242 5.261244 17 C 4.297550 4.645956 2.690114 4.689760 5.385657 18 H 4.765075 5.047374 3.078387 5.140271 5.826926 19 H 4.805997 4.703122 2.412254 5.517096 5.873262 11 12 13 14 15 11 O 0.000000 12 S 1.674477 0.000000 13 O 2.564580 1.466455 0.000000 14 C 1.432480 2.670307 3.234466 0.000000 15 H 1.997851 3.554032 4.115534 1.108796 0.000000 16 H 2.085423 2.891709 2.925033 1.108334 1.809418 17 C 2.733113 1.839003 2.604283 2.951629 4.014685 18 H 3.403929 2.427968 2.552112 3.388930 4.497054 19 H 3.538437 2.404839 3.247653 3.960377 4.974099 16 17 18 19 16 H 0.000000 17 C 3.149403 0.000000 18 H 3.218048 1.112986 0.000000 19 H 4.244686 1.108022 1.762626 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.021225 -0.900255 0.104464 2 6 0 1.751468 -1.474788 0.059218 3 6 0 0.606971 -0.669658 -0.092779 4 6 0 0.759667 0.726287 -0.177038 5 6 0 2.039705 1.296956 -0.128995 6 6 0 3.168509 0.488129 0.003681 7 1 0 3.900431 -1.533246 0.217233 8 1 0 1.647056 -2.555673 0.134095 9 1 0 2.153924 2.378515 -0.194703 10 1 0 4.160311 0.935255 0.033440 11 8 0 -1.438993 1.168782 0.660092 12 16 0 -2.140822 -0.332968 0.423337 13 8 0 -3.042215 -0.269896 -0.731653 14 6 0 -0.451317 1.612405 -0.277828 15 1 0 -0.252310 2.654042 0.045927 16 1 0 -0.883215 1.620396 -1.298516 17 6 0 -0.722380 -1.325633 -0.196798 18 1 0 -0.926520 -1.597089 -1.256692 19 1 0 -0.739948 -2.286453 0.354772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4118237 0.6890453 0.5684535 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 341.2519356273 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 -0.000358 0.000310 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786829611134E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 -0.000102172 -0.000059112 -0.000030805 2 6 0.000048016 -0.000053660 0.000011947 3 6 0.000092070 -0.000076008 0.000019209 4 6 0.000718184 0.000835433 0.000088604 5 6 0.000011292 -0.000023651 0.000038263 6 6 -0.000062414 -0.000006431 0.000031358 7 1 -0.000000826 0.000014821 0.000020677 8 1 0.000016960 -0.000038536 0.000015103 9 1 -0.000004841 0.000029977 -0.000030332 10 1 0.000002667 -0.000012931 -0.000024971 11 8 -0.000597078 0.000857547 0.000207117 12 16 0.000605998 -0.000970007 -0.000319077 13 8 0.000163136 0.000005214 -0.000044392 14 6 -0.000824305 -0.001259941 0.000105417 15 1 0.000328744 0.000245378 0.000270069 16 1 -0.000284524 0.000328879 -0.000248157 17 6 0.000110558 -0.000303710 -0.000781646 18 1 -0.000506874 0.000196547 0.000303588 19 1 0.000285408 0.000290193 0.000368027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259941 RMS 0.000375017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011831 RMS 0.000191392 Search for a local minimum. Step number 26 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 20 21 22 23 24 25 26 DE= -3.06D-05 DEPred=-9.70D-06 R= 3.15D+00 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 3.2401D+00 2.3094D-01 Trust test= 3.15D+00 RLast= 7.70D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00179 0.00530 0.01843 0.01930 0.01966 Eigenvalues --- 0.02019 0.02099 0.02130 0.02154 0.02200 Eigenvalues --- 0.02295 0.04994 0.05577 0.07154 0.07878 Eigenvalues --- 0.08106 0.10565 0.11629 0.12210 0.12715 Eigenvalues --- 0.15823 0.15997 0.16028 0.16062 0.16303 Eigenvalues --- 0.17538 0.21623 0.22004 0.22742 0.24177 Eigenvalues --- 0.24657 0.28612 0.33664 0.33683 0.33688 Eigenvalues --- 0.33765 0.35367 0.37208 0.37401 0.38084 Eigenvalues --- 0.39014 0.40168 0.40510 0.41771 0.42566 Eigenvalues --- 0.44136 0.48529 0.50207 0.54388 0.58570 Eigenvalues --- 0.69430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.18207380D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.75795 -3.38375 0.22037 0.46642 -0.06098 Iteration 1 RMS(Cart)= 0.03269354 RMS(Int)= 0.00067892 Iteration 2 RMS(Cart)= 0.00082988 RMS(Int)= 0.00016895 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00016895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63508 0.00009 0.00006 -0.00001 0.00007 2.63515 R2 2.64525 0.00002 0.00037 -0.00043 0.00001 2.64526 R3 2.05833 -0.00001 0.00002 -0.00001 0.00001 2.05834 R4 2.65989 0.00010 -0.00049 0.00004 -0.00050 2.65940 R5 2.05696 0.00004 -0.00005 0.00000 -0.00006 2.05690 R6 2.65846 0.00017 -0.00011 0.00030 0.00010 2.65856 R7 2.80820 -0.00010 -0.00195 -0.00042 -0.00248 2.80571 R8 2.64998 0.00006 -0.00100 -0.00025 -0.00128 2.64870 R9 2.84204 -0.00082 0.00318 -0.00042 0.00286 2.84490 R10 2.63615 0.00008 0.00029 -0.00008 0.00025 2.63641 R11 2.05896 0.00003 -0.00011 -0.00009 -0.00020 2.05876 R12 2.05666 0.00000 0.00004 -0.00007 -0.00003 2.05663 R13 3.16430 0.00101 -0.00211 0.00019 -0.00187 3.16243 R14 2.70700 0.00014 -0.00071 -0.00020 -0.00076 2.70623 R15 2.77120 0.00006 -0.00131 0.00015 -0.00116 2.77003 R16 3.47521 -0.00011 0.00927 0.00098 0.01012 3.48533 R17 2.09532 -0.00007 -0.00080 0.00010 -0.00070 2.09462 R18 2.09445 -0.00027 -0.00152 0.00013 -0.00138 2.09306 R19 2.10324 0.00013 -0.00407 0.00012 -0.00395 2.09928 R20 2.09386 -0.00031 0.00199 -0.00072 0.00127 2.09512 A1 2.09686 -0.00002 0.00042 0.00012 0.00055 2.09741 A2 2.09317 0.00002 -0.00003 0.00000 -0.00004 2.09313 A3 2.09315 0.00000 -0.00039 -0.00012 -0.00052 2.09264 A4 2.10394 0.00000 -0.00054 -0.00030 -0.00094 2.10299 A5 2.08778 0.00000 0.00041 0.00009 0.00055 2.08833 A6 2.09144 0.00000 0.00012 0.00022 0.00039 2.09183 A7 2.07808 0.00004 -0.00039 0.00015 -0.00012 2.07796 A8 2.07423 -0.00003 0.00490 0.00128 0.00661 2.08084 A9 2.13049 -0.00001 -0.00455 -0.00142 -0.00650 2.12399 A10 2.09536 -0.00011 0.00157 -0.00009 0.00150 2.09686 A11 2.09586 0.00021 -0.00442 -0.00104 -0.00581 2.09005 A12 2.09153 -0.00011 0.00273 0.00111 0.00415 2.09568 A13 2.10126 0.00007 -0.00130 -0.00012 -0.00150 2.09976 A14 2.09161 -0.00005 0.00090 -0.00005 0.00089 2.09250 A15 2.09031 -0.00003 0.00040 0.00017 0.00061 2.09092 A16 2.09069 0.00002 0.00017 0.00024 0.00044 2.09112 A17 2.09601 -0.00002 -0.00026 -0.00016 -0.00043 2.09558 A18 2.09648 0.00001 0.00009 -0.00008 -0.00001 2.09647 A19 2.06480 0.00010 0.00399 0.00119 0.00488 2.06968 A20 1.90754 -0.00011 0.00276 0.00043 0.00338 1.91092 A21 1.78084 -0.00029 -0.00090 0.00038 -0.00142 1.77941 A22 1.80465 0.00011 -0.00022 -0.00085 -0.00096 1.80370 A23 1.90586 -0.00009 -0.00455 0.00017 -0.00457 1.90129 A24 1.97080 0.00041 -0.00114 -0.00005 -0.00107 1.96973 A25 1.96031 0.00012 -0.00411 0.00083 -0.00332 1.95700 A26 1.79620 -0.00013 -0.00035 0.00011 -0.00019 1.79601 A27 1.91402 0.00007 0.00474 -0.00115 0.00364 1.91767 A28 1.90929 -0.00040 0.00592 -0.00003 0.00587 1.91516 A29 2.01319 0.00011 -0.00846 -0.00171 -0.01094 2.00225 A30 1.91601 -0.00043 0.00961 0.00011 0.00992 1.92593 A31 1.94134 0.00029 0.00134 0.00118 0.00272 1.94406 A32 1.88737 0.00022 0.00108 -0.00004 0.00123 1.88860 A33 1.86291 -0.00025 -0.00141 0.00057 -0.00053 1.86239 A34 1.83345 0.00006 -0.00190 0.00002 -0.00198 1.83147 D1 0.00417 -0.00001 -0.00127 0.00022 -0.00104 0.00313 D2 3.13705 0.00000 -0.00174 0.00049 -0.00125 3.13580 D3 -3.13610 -0.00001 -0.00183 0.00020 -0.00162 -3.13772 D4 -0.00322 0.00000 -0.00230 0.00046 -0.00184 -0.00506 D5 0.01101 -0.00002 0.00270 -0.00003 0.00269 0.01370 D6 -3.13556 -0.00001 0.00276 -0.00019 0.00256 -3.13299 D7 -3.13190 -0.00002 0.00326 0.00000 0.00327 -3.12863 D8 0.00471 -0.00002 0.00332 -0.00017 0.00315 0.00786 D9 -0.01765 0.00005 -0.00200 -0.00031 -0.00234 -0.01999 D10 3.09483 0.00002 -0.00300 -0.00004 -0.00305 3.09178 D11 3.13267 0.00004 -0.00153 -0.00057 -0.00212 3.13055 D12 -0.03804 0.00000 -0.00253 -0.00030 -0.00283 -0.04086 D13 0.01610 -0.00006 0.00387 0.00020 0.00411 0.02021 D14 -3.09389 -0.00009 0.00843 0.00112 0.00958 -3.08431 D15 -3.09540 -0.00003 0.00474 -0.00013 0.00460 -3.09080 D16 0.07779 -0.00006 0.00930 0.00079 0.01008 0.08787 D17 2.63706 -0.00007 -0.04641 -0.01171 -0.05798 2.57908 D18 -1.50913 -0.00004 -0.04353 -0.01292 -0.05654 -1.56567 D19 0.51251 -0.00006 -0.03927 -0.01213 -0.05128 0.46122 D20 -0.53456 -0.00010 -0.04736 -0.01140 -0.05859 -0.59315 D21 1.60243 -0.00007 -0.04448 -0.01261 -0.05715 1.54528 D22 -2.65911 -0.00009 -0.04022 -0.01182 -0.05189 -2.71101 D23 -0.00115 0.00003 -0.00248 -0.00001 -0.00250 -0.00365 D24 3.14144 0.00002 -0.00253 0.00031 -0.00221 3.13922 D25 3.10892 0.00007 -0.00716 -0.00096 -0.00818 3.10075 D26 -0.03168 0.00006 -0.00721 -0.00064 -0.00789 -0.03956 D27 0.77083 0.00002 0.01701 0.00463 0.02160 0.79243 D28 2.75769 0.00004 0.01313 0.00484 0.01796 2.77565 D29 -1.35636 -0.00008 0.01691 0.00542 0.02236 -1.33401 D30 -2.33924 -0.00001 0.02157 0.00557 0.02712 -2.31212 D31 -0.35238 0.00001 0.01770 0.00578 0.02348 -0.32890 D32 1.81676 -0.00011 0.02148 0.00635 0.02788 1.84464 D33 -0.01251 0.00001 -0.00082 -0.00008 -0.00092 -0.01343 D34 3.13406 0.00000 -0.00088 0.00009 -0.00079 3.13327 D35 3.12809 0.00002 -0.00078 -0.00040 -0.00120 3.12689 D36 -0.00853 0.00001 -0.00083 -0.00023 -0.00108 -0.00960 D37 -1.25021 -0.00010 -0.03285 -0.01116 -0.04395 -1.29416 D38 0.65231 -0.00015 -0.03253 -0.01179 -0.04448 0.60783 D39 -1.15300 0.00009 -0.00041 0.00267 0.00246 -1.15053 D40 3.03245 -0.00027 0.00322 0.00260 0.00593 3.03837 D41 1.00189 0.00023 -0.00544 0.00307 -0.00231 0.99959 D42 0.17742 0.00013 0.05390 0.01522 0.06908 0.24650 D43 -1.97479 0.00045 0.04640 0.01631 0.06283 -1.91196 D44 2.34366 0.00039 0.04876 0.01603 0.06479 2.40845 D45 2.15764 -0.00005 0.05650 0.01553 0.07191 2.22955 D46 0.00543 0.00027 0.04900 0.01662 0.06566 0.07109 D47 -1.95930 0.00021 0.05136 0.01634 0.06762 -1.89168 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.176592 0.001800 NO RMS Displacement 0.032820 0.001200 NO Predicted change in Energy=-2.445523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380080 -4.120868 -0.419895 2 6 0 0.013603 -4.130543 -0.374258 3 6 0 0.732144 -2.927681 -0.242768 4 6 0 0.025465 -1.712693 -0.182442 5 6 0 -1.375406 -1.710256 -0.228540 6 6 0 -2.078288 -2.910329 -0.338800 7 1 0 -1.927090 -5.057630 -0.518208 8 1 0 0.547747 -5.077142 -0.432560 9 1 0 -1.918616 -0.767178 -0.179296 10 1 0 -3.166247 -2.905445 -0.366524 11 8 0 1.837116 -0.438330 -1.082666 12 16 0 3.087577 -1.530320 -0.871823 13 8 0 3.959423 -1.071773 0.213673 14 6 0 0.780375 -0.411859 -0.116521 15 1 0 0.171416 0.456178 -0.439459 16 1 0 1.196942 -0.221886 0.892024 17 6 0 2.212014 -2.975656 -0.132868 18 1 0 2.517767 -3.059502 0.931824 19 1 0 2.624497 -3.881722 -0.620824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394463 0.000000 3 C 2.432398 1.407292 0.000000 4 C 2.798437 2.425476 1.406851 0.000000 5 C 2.418200 2.794346 2.433946 1.401632 0.000000 6 C 1.399813 2.422021 2.812126 2.425811 1.395126 7 H 1.089224 2.155574 3.418199 3.887649 3.404876 8 H 2.152007 1.088466 2.165688 3.413920 3.882790 9 H 3.405165 3.883775 3.420282 2.161819 1.089448 10 H 2.161133 3.407693 3.900418 3.412267 2.157458 11 O 4.934643 4.178455 2.850133 2.390917 3.559161 12 S 5.184123 4.056852 2.810052 3.144048 4.512694 13 O 6.181317 5.027051 3.750742 4.005461 5.391069 14 C 4.303063 3.805651 2.519448 1.505458 2.519082 15 H 4.832895 4.589899 3.435637 2.188918 2.670315 16 H 4.854300 4.275671 2.970709 2.179298 3.176143 17 C 3.781142 2.495004 1.484720 2.525575 3.805256 18 H 4.259912 3.020566 2.141376 3.044184 4.280620 19 H 4.016740 2.634289 2.152701 3.413478 4.568192 6 7 8 9 10 6 C 0.000000 7 H 2.160081 0.000000 8 H 3.405867 2.476396 0.000000 9 H 2.155002 4.303825 4.972210 0.000000 10 H 1.088323 2.488055 4.302833 2.482705 0.000000 11 O 4.689830 5.985466 4.858363 3.876821 5.624336 12 S 5.373518 6.141160 4.384476 5.111159 6.423131 13 O 6.335572 7.146590 5.300956 5.899030 7.380661 14 C 3.803119 5.392115 4.681758 2.723003 4.675072 15 H 4.050268 5.900171 5.546106 2.435677 4.737703 16 H 4.412458 5.927289 5.074395 3.339426 5.274737 17 C 4.295739 4.649224 2.697377 4.684190 5.383792 18 H 4.770793 5.084473 3.132633 5.115744 5.832449 19 H 4.810336 4.702153 2.403615 5.525867 5.877967 11 12 13 14 15 11 O 0.000000 12 S 1.673485 0.000000 13 O 2.566308 1.465839 0.000000 14 C 1.432075 2.672942 3.263566 0.000000 15 H 1.997101 3.554871 4.136449 1.108426 0.000000 16 H 2.087121 2.897872 2.968800 1.107601 1.812270 17 C 2.735085 1.844359 2.607355 2.936480 4.004438 18 H 3.375204 2.432329 2.558355 3.335802 4.443623 19 H 3.562333 2.409675 3.220905 3.961698 4.986770 16 17 18 19 16 H 0.000000 17 C 3.108702 0.000000 18 H 3.130212 1.110894 0.000000 19 H 4.209634 1.108692 1.760157 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.015745 -0.906996 0.125546 2 6 0 1.745541 -1.478319 0.056994 3 6 0 0.607069 -0.669365 -0.116053 4 6 0 0.766030 0.726269 -0.194570 5 6 0 2.045715 1.293874 -0.125260 6 6 0 3.169269 0.480824 0.026239 7 1 0 3.890959 -1.542123 0.256016 8 1 0 1.636444 -2.558857 0.129737 9 1 0 2.164297 2.374989 -0.188711 10 1 0 4.162110 0.924252 0.071920 11 8 0 -1.427401 1.176432 0.643701 12 16 0 -2.126634 -0.330141 0.439094 13 8 0 -3.081706 -0.279197 -0.671729 14 6 0 -0.446815 1.611252 -0.305099 15 1 0 -0.247221 2.656111 0.006412 16 1 0 -0.879098 1.601170 -1.324809 17 6 0 -0.724961 -1.311493 -0.249327 18 1 0 -0.944190 -1.528355 -1.316564 19 1 0 -0.749864 -2.299085 0.253902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4201477 0.6882941 0.5678696 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 341.2044752802 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000171 -0.000941 0.000998 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787581026569E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 -0.000221500 -0.000073099 -0.000081175 2 6 0.000288721 -0.000051195 0.000078777 3 6 -0.000138266 -0.000326396 0.000405169 4 6 0.001165929 0.001732781 -0.000002522 5 6 -0.000111432 -0.000051305 0.000014695 6 6 -0.000145661 -0.000067461 0.000057274 7 1 0.000007345 -0.000018448 0.000074193 8 1 0.000016357 -0.000033175 0.000021202 9 1 -0.000011239 0.000057700 -0.000052886 10 1 -0.000019743 0.000009231 -0.000055561 11 8 -0.000410046 0.001136136 0.000131991 12 16 0.000381041 -0.002185530 0.000062360 13 8 0.000056866 -0.000075156 0.000054193 14 6 -0.001791553 -0.002400004 0.000171267 15 1 0.000359952 0.000459277 0.000503111 16 1 -0.000118034 0.000779534 -0.000273244 17 6 0.001204097 0.000177673 -0.002562735 18 1 -0.000704644 0.000241123 0.000874413 19 1 0.000191810 0.000688312 0.000579478 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562735 RMS 0.000746737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001434416 RMS 0.000340178 Search for a local minimum. Step number 27 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 20 21 22 23 24 25 26 27 DE= -7.51D-05 DEPred=-2.45D-05 R= 3.07D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 3.2401D+00 6.9678D-01 Trust test= 3.07D+00 RLast= 2.32D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00092 0.00512 0.01849 0.01937 0.01954 Eigenvalues --- 0.02020 0.02083 0.02131 0.02154 0.02200 Eigenvalues --- 0.02294 0.05009 0.05639 0.07176 0.07911 Eigenvalues --- 0.08083 0.10631 0.11513 0.12056 0.12683 Eigenvalues --- 0.15782 0.15996 0.16032 0.16057 0.16174 Eigenvalues --- 0.17717 0.21605 0.22005 0.22753 0.23744 Eigenvalues --- 0.24865 0.28018 0.33665 0.33681 0.33687 Eigenvalues --- 0.33756 0.35141 0.37148 0.37378 0.38088 Eigenvalues --- 0.39083 0.40116 0.40503 0.41633 0.42785 Eigenvalues --- 0.44218 0.48531 0.50460 0.52433 0.57295 Eigenvalues --- 0.82105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.65791785D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94390 0.00000 -2.82109 1.73553 0.14166 Iteration 1 RMS(Cart)= 0.04145140 RMS(Int)= 0.00113587 Iteration 2 RMS(Cart)= 0.00135042 RMS(Int)= 0.00036612 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00036612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63515 0.00025 0.00041 -0.00011 0.00036 2.63551 R2 2.64526 0.00010 0.00078 -0.00077 0.00017 2.64543 R3 2.05834 0.00001 0.00003 -0.00004 -0.00001 2.05833 R4 2.65940 0.00003 -0.00046 -0.00041 -0.00095 2.65844 R5 2.05690 0.00004 0.00008 -0.00014 -0.00006 2.05684 R6 2.65856 0.00044 0.00023 0.00059 0.00066 2.65923 R7 2.80571 0.00008 -0.00286 0.00023 -0.00284 2.80288 R8 2.64870 0.00026 -0.00058 -0.00054 -0.00118 2.64752 R9 2.84490 -0.00143 0.00077 -0.00038 0.00061 2.84552 R10 2.63641 0.00020 0.00059 -0.00021 0.00047 2.63688 R11 2.05876 0.00005 0.00001 -0.00016 -0.00015 2.05861 R12 2.05663 0.00002 0.00008 -0.00008 0.00000 2.05663 R13 3.16243 0.00142 0.00017 -0.00007 0.00016 3.16259 R14 2.70623 0.00054 -0.00064 0.00063 0.00029 2.70652 R15 2.77003 0.00005 -0.00146 -0.00016 -0.00162 2.76841 R16 3.48533 -0.00135 0.00928 0.00039 0.00937 3.49470 R17 2.09462 0.00002 -0.00081 0.00025 -0.00056 2.09406 R18 2.09306 -0.00016 -0.00243 0.00053 -0.00191 2.09116 R19 2.09928 0.00063 -0.00362 0.00073 -0.00289 2.09640 R20 2.09512 -0.00075 0.00050 -0.00096 -0.00045 2.09467 A1 2.09741 -0.00001 0.00040 0.00017 0.00060 2.09801 A2 2.09313 -0.00001 0.00003 -0.00012 -0.00010 2.09303 A3 2.09264 0.00002 -0.00043 -0.00006 -0.00050 2.09214 A4 2.10299 0.00000 -0.00091 -0.00035 -0.00148 2.10152 A5 2.08833 0.00000 0.00068 0.00008 0.00087 2.08920 A6 2.09183 0.00000 0.00022 0.00028 0.00060 2.09243 A7 2.07796 0.00012 0.00034 0.00022 0.00079 2.07876 A8 2.08084 -0.00010 0.00622 0.00167 0.00877 2.08960 A9 2.12399 -0.00002 -0.00664 -0.00185 -0.00961 2.11438 A10 2.09686 -0.00022 0.00104 -0.00023 0.00087 2.09773 A11 2.09005 0.00019 -0.00473 -0.00129 -0.00674 2.08331 A12 2.09568 0.00003 0.00356 0.00147 0.00569 2.10138 A13 2.09976 0.00010 -0.00125 -0.00010 -0.00151 2.09826 A14 2.09250 -0.00006 0.00077 -0.00006 0.00079 2.09329 A15 2.09092 -0.00003 0.00048 0.00016 0.00072 2.09164 A16 2.09112 0.00002 0.00033 0.00028 0.00066 2.09179 A17 2.09558 -0.00001 -0.00044 -0.00008 -0.00054 2.09504 A18 2.09647 -0.00001 0.00011 -0.00020 -0.00013 2.09635 A19 2.06968 0.00007 0.00614 0.00171 0.00707 2.07675 A20 1.91092 -0.00011 0.00311 0.00040 0.00394 1.91486 A21 1.77941 -0.00027 -0.00216 0.00073 -0.00344 1.77598 A22 1.80370 -0.00010 0.00053 -0.00100 -0.00016 1.80353 A23 1.90129 -0.00011 -0.00423 0.00004 -0.00455 1.89674 A24 1.96973 0.00056 0.00258 -0.00060 0.00224 1.97197 A25 1.95700 0.00046 -0.00205 0.00145 -0.00070 1.95630 A26 1.79601 -0.00003 -0.00179 0.00095 -0.00069 1.79532 A27 1.91767 -0.00023 0.00496 -0.00183 0.00324 1.92091 A28 1.91516 -0.00071 0.00065 -0.00014 0.00049 1.91565 A29 2.00225 0.00032 -0.01008 -0.00270 -0.01442 1.98783 A30 1.92593 -0.00084 0.00580 -0.00009 0.00609 1.93202 A31 1.94406 0.00040 0.00519 0.00165 0.00732 1.95138 A32 1.88860 0.00030 0.00275 -0.00044 0.00270 1.89130 A33 1.86239 -0.00033 -0.00175 0.00178 0.00074 1.86313 A34 1.83147 0.00015 -0.00144 0.00002 -0.00164 1.82983 D1 0.00313 0.00001 -0.00129 0.00045 -0.00083 0.00231 D2 3.13580 0.00003 -0.00231 0.00143 -0.00089 3.13491 D3 -3.13772 0.00001 -0.00129 0.00012 -0.00115 -3.13887 D4 -0.00506 0.00003 -0.00231 0.00111 -0.00121 -0.00627 D5 0.01370 -0.00005 0.00232 -0.00042 0.00192 0.01562 D6 -3.13299 -0.00004 0.00222 -0.00063 0.00159 -3.13141 D7 -3.12863 -0.00005 0.00232 -0.00010 0.00224 -3.12639 D8 0.00786 -0.00004 0.00222 -0.00031 0.00191 0.00977 D9 -0.01999 0.00008 -0.00126 -0.00004 -0.00136 -0.02135 D10 3.09178 0.00007 -0.00455 0.00141 -0.00317 3.08861 D11 3.13055 0.00006 -0.00024 -0.00103 -0.00129 3.12925 D12 -0.04086 0.00005 -0.00353 0.00042 -0.00311 -0.04397 D13 0.02021 -0.00012 0.00282 -0.00038 0.00249 0.02270 D14 -3.08431 -0.00018 0.00651 0.00095 0.00753 -3.07678 D15 -3.09080 -0.00011 0.00600 -0.00193 0.00400 -3.08679 D16 0.08787 -0.00017 0.00969 -0.00060 0.00905 0.09692 D17 2.57908 -0.00002 -0.05417 -0.01495 -0.06886 2.51023 D18 -1.56567 -0.00004 -0.05336 -0.01758 -0.07112 -1.63679 D19 0.46122 -0.00013 -0.04850 -0.01660 -0.06484 0.39638 D20 -0.59315 -0.00003 -0.05743 -0.01342 -0.07052 -0.66366 D21 1.54528 -0.00005 -0.05662 -0.01605 -0.07278 1.47251 D22 -2.71101 -0.00014 -0.05176 -0.01508 -0.06650 -2.77751 D23 -0.00365 0.00008 -0.00181 0.00041 -0.00141 -0.00506 D24 3.13922 0.00005 -0.00171 0.00085 -0.00085 3.13837 D25 3.10075 0.00014 -0.00569 -0.00099 -0.00678 3.09397 D26 -0.03956 0.00011 -0.00559 -0.00055 -0.00622 -0.04578 D27 0.79243 -0.00012 0.01982 0.00627 0.02597 0.81840 D28 2.77565 0.00010 0.01653 0.00712 0.02361 2.79925 D29 -1.33401 -0.00005 0.01780 0.00761 0.02548 -1.30853 D30 -2.31212 -0.00017 0.02356 0.00764 0.03113 -2.28099 D31 -0.32890 0.00004 0.02027 0.00849 0.02876 -0.30013 D32 1.84464 -0.00010 0.02154 0.00898 0.03063 1.87527 D33 -0.01343 0.00001 -0.00077 0.00000 -0.00079 -0.01421 D34 3.13327 0.00000 -0.00067 0.00020 -0.00046 3.13281 D35 3.12689 0.00004 -0.00087 -0.00044 -0.00135 3.12554 D36 -0.00960 0.00002 -0.00076 -0.00023 -0.00102 -0.01062 D37 -1.29416 0.00012 -0.04646 -0.01574 -0.06204 -1.35620 D38 0.60783 -0.00015 -0.04575 -0.01639 -0.06241 0.54542 D39 -1.15053 0.00019 0.00496 0.00473 0.01017 -1.14036 D40 3.03837 -0.00039 0.00490 0.00491 0.01004 3.04842 D41 0.99959 0.00054 0.00287 0.00538 0.00841 1.00799 D42 0.24650 -0.00002 0.06878 0.01971 0.08835 0.33485 D43 -1.91196 0.00061 0.06614 0.02206 0.08843 -1.82354 D44 2.40845 0.00046 0.06737 0.02138 0.08871 2.49716 D45 2.22955 -0.00027 0.07156 0.02006 0.09135 2.32090 D46 0.07109 0.00037 0.06892 0.02241 0.09142 0.16251 D47 -1.89168 0.00022 0.07015 0.02173 0.09171 -1.79998 Item Value Threshold Converged? Maximum Force 0.001434 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.230703 0.001800 NO RMS Displacement 0.041670 0.001200 NO Predicted change in Energy=-2.251677D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380462 -4.121358 -0.442059 2 6 0 0.012823 -4.131583 -0.381196 3 6 0 0.727801 -2.929473 -0.230243 4 6 0 0.019569 -1.715097 -0.167678 5 6 0 -1.380146 -1.711912 -0.227743 6 6 0 -2.080369 -2.912036 -0.356031 7 1 0 -1.926187 -5.057032 -0.556494 8 1 0 0.548408 -5.077134 -0.442619 9 1 0 -1.924368 -0.769647 -0.175914 10 1 0 -3.168011 -2.908179 -0.394291 11 8 0 1.820173 -0.438305 -1.077301 12 16 0 3.062975 -1.548729 -0.924873 13 8 0 4.013213 -1.090451 0.091591 14 6 0 0.781907 -0.418820 -0.090939 15 1 0 0.174551 0.458691 -0.389342 16 1 0 1.215343 -0.249804 0.913110 17 6 0 2.204843 -2.963731 -0.099430 18 1 0 2.503602 -2.978513 0.968849 19 1 0 2.634696 -3.891522 -0.527328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394652 0.000000 3 C 2.431097 1.406787 0.000000 4 C 2.797403 2.425910 1.407202 0.000000 5 C 2.418959 2.796198 2.434318 1.401006 0.000000 6 C 1.399904 2.422681 2.811041 2.424434 1.395374 7 H 1.089219 2.155678 3.417105 3.886602 3.405300 8 H 2.152684 1.088435 2.165579 3.414463 3.884612 9 H 3.405970 3.885546 3.420790 2.161674 1.089370 10 H 2.160883 3.408020 3.899323 3.411079 2.157605 11 O 4.920617 4.170297 2.848982 2.387423 3.547656 12 S 5.157098 4.033626 2.800357 3.140596 4.500437 13 O 6.209904 5.047289 3.778824 4.050506 5.438429 14 C 4.302082 3.802676 2.515096 1.505783 2.522949 15 H 4.837116 4.593130 3.436721 2.190550 2.674829 16 H 4.854237 4.264914 2.953909 2.178316 3.189963 17 C 3.783109 2.499644 1.483219 2.517771 3.799429 18 H 4.287506 3.058786 2.143290 3.009707 4.256713 19 H 4.022635 2.636892 2.156396 3.421266 4.578144 6 7 8 9 10 6 C 0.000000 7 H 2.159854 0.000000 8 H 3.406702 2.477296 0.000000 9 H 2.155599 4.304244 4.973952 0.000000 10 H 1.088322 2.487168 4.303310 2.483476 0.000000 11 O 4.674805 5.969849 4.851694 3.865731 5.607919 12 S 5.351278 6.110289 4.359501 5.103087 6.399594 13 O 6.375757 7.171489 5.308850 5.952256 7.423624 14 C 3.805131 5.391059 4.677402 2.730243 4.678758 15 H 4.055561 5.904595 5.548690 2.441276 4.744319 16 H 4.422659 5.927764 5.058252 3.363629 5.290562 17 C 4.293200 4.653625 2.707033 4.676563 5.381226 18 H 4.772056 5.125421 3.196753 5.079025 5.833549 19 H 4.818773 4.707538 2.401134 5.536665 5.886941 11 12 13 14 15 11 O 0.000000 12 S 1.673569 0.000000 13 O 2.569247 1.464982 0.000000 14 C 1.432231 2.678696 3.305412 0.000000 15 H 1.996487 3.558022 4.167309 1.108130 0.000000 16 H 2.088800 2.911895 3.034742 1.106593 1.811517 17 C 2.735321 1.849318 2.610722 2.915715 3.989876 18 H 3.332636 2.437901 2.571631 3.261811 4.368471 19 H 3.590352 2.414569 3.182667 3.960167 4.999571 16 17 18 19 16 H 0.000000 17 C 3.061004 0.000000 18 H 3.018041 1.109366 0.000000 19 H 4.165517 1.108452 1.757645 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.006687 -0.917757 0.150279 2 6 0 1.735734 -1.483569 0.052352 3 6 0 0.606429 -0.667999 -0.144024 4 6 0 0.773775 0.727453 -0.214208 5 6 0 2.053452 1.289368 -0.116751 6 6 0 3.169197 0.469518 0.056535 7 1 0 3.875909 -1.556897 0.299782 8 1 0 1.619553 -2.563661 0.120124 9 1 0 2.178540 2.369983 -0.174631 10 1 0 4.163294 0.907339 0.123824 11 8 0 -1.415679 1.188377 0.618636 12 16 0 -2.107259 -0.327057 0.457356 13 8 0 -3.126974 -0.295537 -0.594004 14 6 0 -0.438934 1.611172 -0.339747 15 1 0 -0.241845 2.660902 -0.044494 16 1 0 -0.870112 1.583762 -1.358512 17 6 0 -0.729387 -1.289922 -0.313577 18 1 0 -0.961746 -1.432735 -1.388894 19 1 0 -0.767940 -2.308093 0.122894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4268546 0.6879191 0.5675623 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 341.1563270293 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000024 -0.001009 0.001356 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788375277190E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-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 -0.000320167 0.000012771 -0.000108831 2 6 0.000458012 -0.000013312 0.000102739 3 6 -0.000410766 -0.000539056 0.000697654 4 6 0.001120219 0.002065766 -0.000071872 5 6 -0.000162897 -0.000060395 -0.000027229 6 6 -0.000136526 -0.000180334 0.000053638 7 1 0.000011992 -0.000047843 0.000107865 8 1 0.000008297 -0.000014206 0.000024452 9 1 -0.000017413 0.000061864 -0.000056887 10 1 -0.000033957 0.000031844 -0.000068652 11 8 -0.000221434 0.001316407 0.000180397 12 16 -0.000115771 -0.003014751 0.000543559 13 8 -0.000035527 -0.000117480 0.000206381 14 6 -0.002078310 -0.002704641 -0.000022624 15 1 0.000222589 0.000470758 0.000515294 16 1 0.000188739 0.000936246 -0.000122743 17 6 0.002181452 0.000680514 -0.003717895 18 1 -0.000638327 0.000298686 0.001185848 19 1 -0.000020206 0.000817164 0.000578907 ------------------------------------------------------------------- Cartesian Forces: Max 0.003717895 RMS 0.000966474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002403664 RMS 0.000426263 Search for a local minimum. Step number 28 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 26 27 28 DE= -7.94D-05 DEPred=-2.25D-05 R= 3.53D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 3.2401D+00 9.0512D-01 Trust test= 3.53D+00 RLast= 3.02D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00081 0.00504 0.01847 0.01938 0.01956 Eigenvalues --- 0.02020 0.02087 0.02131 0.02154 0.02201 Eigenvalues --- 0.02296 0.05037 0.05660 0.07177 0.07892 Eigenvalues --- 0.08055 0.10652 0.11380 0.11991 0.12646 Eigenvalues --- 0.14971 0.15931 0.16002 0.16033 0.16066 Eigenvalues --- 0.17805 0.21380 0.22004 0.22752 0.23277 Eigenvalues --- 0.24844 0.27584 0.33666 0.33681 0.33687 Eigenvalues --- 0.33752 0.35126 0.37146 0.37392 0.38082 Eigenvalues --- 0.38948 0.39843 0.40460 0.41594 0.42855 Eigenvalues --- 0.44282 0.48531 0.49980 0.50910 0.56861 Eigenvalues --- 0.77073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.48759332D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.55222 -6.55873 5.21599 -0.45217 -0.75730 Iteration 1 RMS(Cart)= 0.01119716 RMS(Int)= 0.00108143 Iteration 2 RMS(Cart)= 0.00010008 RMS(Int)= 0.00107837 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00107837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63551 0.00033 0.00048 -0.00007 0.00023 2.63574 R2 2.64543 0.00007 0.00027 -0.00045 -0.00063 2.64480 R3 2.05833 0.00002 -0.00001 -0.00001 -0.00003 2.05830 R4 2.65844 -0.00008 -0.00077 0.00025 -0.00025 2.65819 R5 2.05684 0.00002 -0.00005 0.00006 0.00001 2.05685 R6 2.65923 0.00062 0.00116 0.00011 0.00180 2.66102 R7 2.80288 0.00033 0.00163 -0.00017 0.00213 2.80501 R8 2.64752 0.00033 0.00108 0.00001 0.00128 2.64880 R9 2.84552 -0.00151 -0.00601 0.00021 -0.00646 2.83906 R10 2.63688 0.00026 0.00022 -0.00011 -0.00016 2.63672 R11 2.05861 0.00006 0.00024 -0.00001 0.00023 2.05884 R12 2.05663 0.00004 0.00011 -0.00004 0.00007 2.05670 R13 3.16259 0.00151 0.00518 0.00240 0.00733 3.16992 R14 2.70652 0.00058 0.00295 -0.00228 -0.00030 2.70623 R15 2.76841 0.00008 -0.00005 0.00041 0.00036 2.76877 R16 3.49470 -0.00240 -0.01005 -0.00113 -0.01027 3.48443 R17 2.09406 0.00011 0.00098 0.00013 0.00111 2.09517 R18 2.09116 0.00011 0.00061 0.00025 0.00085 2.09201 R19 2.09640 0.00097 0.00550 -0.00030 0.00520 2.10160 R20 2.09467 -0.00092 -0.00425 0.00012 -0.00413 2.09054 A1 2.09801 0.00002 -0.00028 -0.00005 -0.00041 2.09760 A2 2.09303 -0.00004 -0.00020 0.00017 0.00001 2.09304 A3 2.09214 0.00003 0.00048 -0.00012 0.00040 2.09254 A4 2.10152 -0.00001 -0.00036 -0.00003 0.00028 2.10180 A5 2.08920 0.00001 0.00022 0.00005 -0.00006 2.08914 A6 2.09243 0.00000 0.00014 -0.00003 -0.00022 2.09221 A7 2.07876 0.00016 0.00193 0.00007 0.00126 2.08002 A8 2.08960 -0.00012 -0.00072 0.00004 -0.00335 2.08625 A9 2.11438 -0.00004 -0.00121 -0.00007 0.00212 2.11650 A10 2.09773 -0.00027 -0.00237 -0.00031 -0.00283 2.09490 A11 2.08331 0.00008 0.00240 0.00137 0.00595 2.08925 A12 2.10138 0.00019 0.00007 -0.00102 -0.00292 2.09846 A13 2.09826 0.00008 0.00107 0.00016 0.00171 2.09996 A14 2.09329 -0.00005 -0.00084 -0.00002 -0.00110 2.09219 A15 2.09164 -0.00003 -0.00023 -0.00014 -0.00061 2.09103 A16 2.09179 0.00003 0.00011 0.00015 0.00009 2.09188 A17 2.09504 0.00001 0.00021 -0.00019 0.00010 2.09514 A18 2.09635 -0.00004 -0.00032 0.00004 -0.00019 2.09616 A19 2.07675 -0.00007 -0.00006 0.00216 0.00413 2.08088 A20 1.91486 -0.00008 -0.00160 -0.00152 -0.00436 1.91050 A21 1.77598 -0.00006 -0.00288 0.00216 0.00508 1.78105 A22 1.80353 -0.00035 0.00207 0.00089 0.00209 1.80563 A23 1.89674 -0.00003 0.00374 0.00370 0.00850 1.90524 A24 1.97197 0.00048 0.00615 -0.00159 0.00380 1.97577 A25 1.95630 0.00061 0.00759 -0.00130 0.00655 1.96285 A26 1.79532 0.00008 -0.00009 -0.00151 -0.00196 1.79336 A27 1.92091 -0.00050 -0.00435 -0.00086 -0.00556 1.91535 A28 1.91565 -0.00071 -0.01385 0.00159 -0.01220 1.90345 A29 1.98783 0.00044 0.00098 -0.00045 0.00541 1.99324 A30 1.93202 -0.00094 -0.01442 0.00033 -0.01529 1.91673 A31 1.95138 0.00033 0.00636 -0.00053 0.00447 1.95585 A32 1.89130 0.00023 0.00135 -0.00046 -0.00035 1.89096 A33 1.86313 -0.00025 0.00413 0.00122 0.00327 1.86640 A34 1.82983 0.00020 0.00207 -0.00006 0.00269 1.83252 D1 0.00231 0.00002 0.00152 -0.00019 0.00128 0.00359 D2 3.13491 0.00005 0.00224 -0.00053 0.00175 3.13666 D3 -3.13887 0.00002 0.00237 0.00010 0.00240 -3.13648 D4 -0.00627 0.00005 0.00308 -0.00025 0.00287 -0.00341 D5 0.01562 -0.00007 -0.00370 0.00034 -0.00343 0.01219 D6 -3.13141 -0.00005 -0.00396 0.00048 -0.00347 -3.13487 D7 -3.12639 -0.00007 -0.00454 0.00006 -0.00454 -3.13093 D8 0.00977 -0.00005 -0.00481 0.00020 -0.00458 0.00519 D9 -0.02135 0.00008 0.00344 -0.00053 0.00309 -0.01826 D10 3.08861 0.00011 0.00316 0.00087 0.00411 3.09272 D11 3.12925 0.00006 0.00273 -0.00019 0.00262 3.13187 D12 -0.04397 0.00008 0.00244 0.00121 0.00364 -0.04033 D13 0.02270 -0.00014 -0.00629 0.00110 -0.00539 0.01731 D14 -3.07678 -0.00022 -0.01105 0.00021 -0.01108 -3.08785 D15 -3.08679 -0.00017 -0.00608 -0.00032 -0.00633 -3.09312 D16 0.09692 -0.00025 -0.01085 -0.00121 -0.01201 0.08490 D17 2.51023 0.00005 0.02388 -0.00180 0.02115 2.53138 D18 -1.63679 -0.00004 0.01487 -0.00248 0.01296 -1.62383 D19 0.39638 -0.00019 0.01283 -0.00267 0.00936 0.40574 D20 -0.66366 0.00008 0.02368 -0.00037 0.02218 -0.64148 D21 1.47251 -0.00001 0.01467 -0.00105 0.01399 1.48649 D22 -2.77751 -0.00016 0.01263 -0.00125 0.01039 -2.76712 D23 -0.00506 0.00010 0.00421 -0.00096 0.00331 -0.00175 D24 3.13837 0.00006 0.00433 -0.00079 0.00350 -3.14132 D25 3.09397 0.00017 0.00888 -0.00001 0.00924 3.10321 D26 -0.04578 0.00013 0.00899 0.00017 0.00943 -0.03635 D27 0.81840 -0.00022 -0.00817 -0.00262 -0.01051 0.80789 D28 2.79925 0.00013 -0.00257 -0.00308 -0.00555 2.79370 D29 -1.30853 0.00003 -0.01028 -0.00324 -0.01372 -1.32225 D30 -2.28099 -0.00028 -0.01282 -0.00352 -0.01621 -2.29720 D31 -0.30013 0.00006 -0.00721 -0.00399 -0.01125 -0.31138 D32 1.87527 -0.00003 -0.01492 -0.00414 -0.01942 1.85585 D33 -0.01421 0.00001 0.00084 0.00024 0.00113 -0.01308 D34 3.13281 -0.00001 0.00110 0.00009 0.00117 3.13398 D35 3.12554 0.00005 0.00072 0.00006 0.00094 3.12648 D36 -0.01062 0.00003 0.00099 -0.00008 0.00098 -0.00964 D37 -1.35620 0.00029 -0.00132 -0.01376 -0.01555 -1.37175 D38 0.54542 -0.00016 -0.00088 -0.01232 -0.01244 0.53298 D39 -1.14036 0.00028 0.01408 0.01192 0.02469 -1.11568 D40 3.04842 -0.00030 0.00525 0.01285 0.01741 3.06583 D41 1.00799 0.00070 0.02313 0.01219 0.03485 1.04284 D42 0.33485 -0.00016 -0.01672 0.00672 -0.00962 0.32523 D43 -1.82354 0.00058 0.00043 0.00696 0.00669 -1.81684 D44 2.49716 0.00036 -0.00456 0.00665 0.00217 2.49933 D45 2.32090 -0.00039 -0.01877 0.00613 -0.01185 2.30905 D46 0.16251 0.00035 -0.00162 0.00637 0.00447 0.16698 D47 -1.79998 0.00014 -0.00660 0.00606 -0.00006 -1.80003 Item Value Threshold Converged? Maximum Force 0.002404 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.043176 0.001800 NO RMS Displacement 0.011198 0.001200 NO Predicted change in Energy=-1.586109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380323 -4.122567 -0.433808 2 6 0 0.013288 -4.132324 -0.377713 3 6 0 0.728932 -2.929632 -0.236074 4 6 0 0.021973 -1.713392 -0.173923 5 6 0 -1.378502 -1.712334 -0.232098 6 6 0 -2.079327 -2.912703 -0.353731 7 1 0 -1.926433 -5.059109 -0.538792 8 1 0 0.548726 -5.078158 -0.436078 9 1 0 -1.922917 -0.769839 -0.184055 10 1 0 -3.167026 -2.908313 -0.391442 11 8 0 1.830768 -0.425004 -1.062011 12 16 0 3.068695 -1.547585 -0.916459 13 8 0 4.015044 -1.100566 0.108882 14 6 0 0.776689 -0.416896 -0.092636 15 1 0 0.171300 0.460766 -0.396720 16 1 0 1.196901 -0.234540 0.915190 17 6 0 2.207895 -2.968074 -0.115749 18 1 0 2.498386 -2.993480 0.957461 19 1 0 2.636291 -3.890885 -0.550175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394773 0.000000 3 C 2.431285 1.406655 0.000000 4 C 2.799660 2.427517 1.408152 0.000000 5 C 2.418659 2.795467 2.433743 1.401683 0.000000 6 C 1.399568 2.422207 2.810773 2.426137 1.395291 7 H 1.089205 2.155781 3.417202 3.888860 3.405171 8 H 2.152763 1.088440 2.165327 3.415823 3.883888 9 H 3.405521 3.884933 3.420485 2.161710 1.089493 10 H 2.160675 3.407754 3.899113 3.412457 2.157446 11 O 4.937379 4.185179 2.858212 2.391732 3.556036 12 S 5.163065 4.038147 2.801333 3.140282 4.502561 13 O 6.207816 5.044044 3.776640 4.049710 5.438829 14 C 4.301289 3.803742 2.517279 1.502366 2.518423 15 H 4.838993 4.595847 3.439703 2.190639 2.674201 16 H 4.855784 4.273787 2.967814 2.180281 3.183214 17 C 3.782767 2.498080 1.484348 2.521085 3.801666 18 H 4.272569 3.042263 2.135315 3.008534 4.252839 19 H 4.024972 2.639731 2.158863 3.423113 4.578845 6 7 8 9 10 6 C 0.000000 7 H 2.159787 0.000000 8 H 3.406265 2.477363 0.000000 9 H 2.155255 4.303916 4.973344 0.000000 10 H 1.088361 2.487309 4.303142 2.482718 0.000000 11 O 4.688193 5.988760 4.866956 3.870384 5.620892 12 S 5.355590 6.117576 4.364167 5.104654 6.404017 13 O 6.374889 7.168730 5.304109 5.954374 7.422964 14 C 3.801848 5.390367 4.679452 2.724114 4.674326 15 H 4.055547 5.906749 5.551907 2.438310 4.742904 16 H 4.417736 5.928384 5.070176 3.350844 5.282065 17 C 4.294179 4.652318 2.703314 4.679799 5.382319 18 H 4.762479 5.107310 3.176319 5.078933 5.824404 19 H 4.820009 4.709918 2.404280 5.537270 5.888050 11 12 13 14 15 11 O 0.000000 12 S 1.677449 0.000000 13 O 2.568742 1.465171 0.000000 14 C 1.432074 2.685225 3.315865 0.000000 15 H 1.995254 3.563496 4.179445 1.108717 0.000000 16 H 2.085039 2.929614 3.056479 1.107044 1.804555 17 C 2.739496 1.843882 2.608415 2.925302 3.997950 18 H 3.334824 2.434634 2.569721 3.271961 4.379606 19 H 3.594881 2.410848 3.181383 3.966870 5.003658 16 17 18 19 16 H 0.000000 17 C 3.091464 0.000000 18 H 3.050803 1.112120 0.000000 19 H 4.193804 1.106268 1.759921 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009353 -0.918856 0.141344 2 6 0 1.737537 -1.484086 0.049741 3 6 0 0.607006 -0.667952 -0.136009 4 6 0 0.772608 0.728670 -0.206115 5 6 0 2.054115 1.288680 -0.112071 6 6 0 3.170778 0.468578 0.053254 7 1 0 3.879638 -1.558885 0.280394 8 1 0 1.621579 -2.564383 0.114655 9 1 0 2.179299 2.369594 -0.166366 10 1 0 4.164897 0.906719 0.118751 11 8 0 -1.427175 1.197207 0.607404 12 16 0 -2.110149 -0.327241 0.454292 13 8 0 -3.122808 -0.304429 -0.604352 14 6 0 -0.433040 1.615811 -0.334563 15 1 0 -0.237436 2.664924 -0.033973 16 1 0 -0.858540 1.605909 -1.356522 17 6 0 -0.729565 -1.294133 -0.293378 18 1 0 -0.951296 -1.443440 -1.372893 19 1 0 -0.768636 -2.307069 0.149638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4220122 0.6875697 0.5664526 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 341.0483655673 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000526 0.000343 -0.000136 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789080656522E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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 -0.000125219 -0.000144810 -0.000004488 2 6 0.000288516 0.000102746 0.000009273 3 6 -0.000218241 0.000093488 -0.000205570 4 6 0.000248125 -0.000200207 -0.000098343 5 6 0.000138506 0.000101945 -0.000007975 6 6 -0.000208266 -0.000051821 0.000023988 7 1 0.000010597 -0.000047904 0.000016958 8 1 0.000000682 -0.000028571 0.000012977 9 1 -0.000033107 0.000036001 -0.000017656 10 1 -0.000040033 0.000032740 -0.000025407 11 8 0.000077082 -0.000125408 -0.000095642 12 16 -0.000416190 -0.000806732 -0.000137000 13 8 -0.000120090 -0.000269967 0.000173451 14 6 -0.000015060 -0.000405003 0.000251666 15 1 -0.000082006 0.000149961 0.000091930 16 1 0.000100408 0.000092889 0.000115105 17 6 0.000361186 0.001406791 -0.000635108 18 1 -0.000041902 0.000007199 0.000390980 19 1 0.000075012 0.000056662 0.000140861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406791 RMS 0.000278181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001209833 RMS 0.000179944 Search for a local minimum. Step number 29 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 25 26 27 28 29 DE= -7.05D-05 DEPred=-1.59D-04 R= 4.45D-01 Trust test= 4.45D-01 RLast= 8.43D-02 DXMaxT set to 1.93D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00065 0.00632 0.01656 0.01887 0.01958 Eigenvalues --- 0.02018 0.02091 0.02133 0.02153 0.02196 Eigenvalues --- 0.02294 0.04644 0.05211 0.06763 0.07173 Eigenvalues --- 0.08060 0.09623 0.11162 0.11971 0.12587 Eigenvalues --- 0.12961 0.15874 0.16000 0.16032 0.16062 Eigenvalues --- 0.17124 0.20986 0.22003 0.22597 0.22823 Eigenvalues --- 0.24648 0.27082 0.33651 0.33681 0.33687 Eigenvalues --- 0.33750 0.34255 0.35749 0.37181 0.37416 Eigenvalues --- 0.38212 0.39439 0.40613 0.41603 0.41922 Eigenvalues --- 0.43546 0.45605 0.48533 0.50664 0.55211 Eigenvalues --- 0.62552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-9.48541407D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53165 3.55601 -8.24899 9.35429 -4.19295 Iteration 1 RMS(Cart)= 0.01134026 RMS(Int)= 0.00092643 Iteration 2 RMS(Cart)= 0.00009578 RMS(Int)= 0.00092319 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00092319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63574 0.00020 0.00066 -0.00012 0.00038 2.63612 R2 2.64480 0.00017 0.00134 -0.00130 -0.00036 2.64444 R3 2.05830 0.00003 0.00014 -0.00013 0.00000 2.05830 R4 2.65819 -0.00007 -0.00116 0.00031 -0.00062 2.65758 R5 2.05685 0.00002 -0.00012 0.00011 -0.00001 2.05684 R6 2.66102 -0.00048 0.00055 -0.00071 0.00030 2.66132 R7 2.80501 -0.00011 -0.00042 -0.00028 -0.00012 2.80489 R8 2.64880 0.00006 0.00030 -0.00077 -0.00032 2.64848 R9 2.83906 -0.00013 -0.00103 -0.00019 -0.00178 2.83728 R10 2.63672 0.00022 0.00075 -0.00021 0.00031 2.63702 R11 2.05884 0.00005 0.00016 -0.00013 0.00004 2.05888 R12 2.05670 0.00004 0.00025 -0.00022 0.00002 2.05673 R13 3.16992 -0.00010 0.00096 0.00184 0.00259 3.17251 R14 2.70623 0.00019 0.00268 -0.00173 0.00014 2.70636 R15 2.76877 -0.00004 -0.00098 0.00103 0.00005 2.76882 R16 3.48443 -0.00121 -0.00099 -0.00155 -0.00177 3.48266 R17 2.09517 0.00014 0.00015 0.00000 0.00014 2.09532 R18 2.09201 0.00016 -0.00032 0.00046 0.00014 2.09215 R19 2.10160 0.00037 0.00115 0.00013 0.00128 2.10288 R20 2.09054 -0.00007 -0.00134 -0.00001 -0.00135 2.08919 A1 2.09760 -0.00009 0.00017 -0.00005 0.00005 2.09765 A2 2.09304 0.00001 -0.00033 0.00015 -0.00015 2.09290 A3 2.09254 0.00008 0.00017 -0.00011 0.00010 2.09264 A4 2.10180 0.00001 -0.00086 -0.00026 -0.00055 2.10125 A5 2.08914 -0.00002 0.00063 -0.00015 0.00019 2.08934 A6 2.09221 0.00001 0.00023 0.00042 0.00036 2.09257 A7 2.08002 0.00014 0.00136 0.00009 0.00083 2.08085 A8 2.08625 -0.00001 0.00359 0.00114 0.00244 2.08869 A9 2.11650 -0.00013 -0.00497 -0.00122 -0.00327 2.11323 A10 2.09490 0.00005 -0.00024 -0.00010 -0.00047 2.09443 A11 2.08925 -0.00017 -0.00293 -0.00073 -0.00179 2.08747 A12 2.09846 0.00012 0.00311 0.00085 0.00226 2.10072 A13 2.09996 0.00001 -0.00054 0.00006 -0.00007 2.09990 A14 2.09219 0.00001 0.00023 0.00004 0.00006 2.09225 A15 2.09103 -0.00002 0.00031 -0.00010 0.00001 2.09104 A16 2.09188 -0.00010 0.00012 0.00027 0.00024 2.09212 A17 2.09514 0.00008 0.00015 -0.00023 -0.00001 2.09512 A18 2.09616 0.00002 -0.00027 -0.00004 -0.00023 2.09593 A19 2.08088 -0.00012 -0.00015 -0.00128 0.00034 2.08122 A20 1.91050 0.00006 0.00174 -0.00099 -0.00033 1.91017 A21 1.78105 -0.00012 -0.00582 0.00024 -0.00064 1.78041 A22 1.80563 -0.00049 0.00102 -0.00133 -0.00107 1.80456 A23 1.90524 0.00001 -0.00236 0.00101 -0.00046 1.90479 A24 1.97577 0.00000 0.00339 -0.00068 0.00204 1.97781 A25 1.96285 0.00008 0.00237 -0.00069 0.00191 1.96476 A26 1.79336 0.00002 0.00082 -0.00053 -0.00006 1.79330 A27 1.91535 -0.00004 0.00024 -0.00055 -0.00061 1.91474 A28 1.90345 -0.00008 -0.00456 0.00145 -0.00307 1.90038 A29 1.99324 0.00037 -0.00673 0.00000 -0.00259 1.99065 A30 1.91673 -0.00015 -0.00202 0.00042 -0.00260 1.91413 A31 1.95585 -0.00008 0.00488 -0.00080 0.00289 1.95874 A32 1.89096 0.00007 0.00190 -0.00019 0.00065 1.89160 A33 1.86640 -0.00024 0.00282 0.00079 0.00180 1.86820 A34 1.83252 0.00002 -0.00025 -0.00024 0.00011 1.83264 D1 0.00359 0.00000 0.00066 -0.00015 0.00048 0.00407 D2 3.13666 0.00000 0.00038 0.00012 0.00054 3.13720 D3 -3.13648 0.00000 0.00096 -0.00036 0.00054 -3.13593 D4 -0.00341 0.00000 0.00067 -0.00010 0.00061 -0.00280 D5 0.01219 -0.00003 -0.00063 -0.00048 -0.00118 0.01101 D6 -3.13487 -0.00001 -0.00073 -0.00063 -0.00135 -3.13623 D7 -3.13093 -0.00003 -0.00093 -0.00027 -0.00124 -3.13217 D8 0.00519 -0.00001 -0.00103 -0.00042 -0.00142 0.00377 D9 -0.01826 0.00005 0.00045 0.00054 0.00114 -0.01712 D10 3.09272 -0.00002 -0.00016 0.00111 0.00104 3.09376 D11 3.13187 0.00005 0.00073 0.00028 0.00107 3.13295 D12 -0.04033 -0.00002 0.00012 0.00085 0.00097 -0.03936 D13 0.01731 -0.00006 -0.00158 -0.00032 -0.00207 0.01524 D14 -3.08785 -0.00014 -0.00131 -0.00090 -0.00240 -3.09026 D15 -3.09312 0.00001 -0.00122 -0.00094 -0.00207 -3.09519 D16 0.08490 -0.00007 -0.00095 -0.00152 -0.00240 0.08250 D17 2.53138 -0.00020 -0.01113 -0.00368 -0.01558 2.51580 D18 -1.62383 0.00003 -0.01541 -0.00361 -0.01851 -1.64234 D19 0.40574 -0.00009 -0.01347 -0.00412 -0.01827 0.38747 D20 -0.64148 -0.00027 -0.01158 -0.00308 -0.01561 -0.65709 D21 1.48649 -0.00003 -0.01587 -0.00300 -0.01854 1.46796 D22 -2.76712 -0.00015 -0.01392 -0.00351 -0.01830 -2.78542 D23 -0.00175 0.00003 0.00166 -0.00030 0.00140 -0.00035 D24 -3.14132 0.00001 0.00098 0.00077 0.00172 -3.13960 D25 3.10321 0.00011 0.00109 0.00025 0.00165 3.10487 D26 -0.03635 0.00008 0.00041 0.00132 0.00196 -0.03439 D27 0.80789 0.00008 0.00590 0.00383 0.00999 0.81788 D28 2.79370 0.00011 0.00728 0.00342 0.01079 2.80450 D29 -1.32225 0.00007 0.00571 0.00428 0.00981 -1.31244 D30 -2.29720 0.00000 0.00631 0.00327 0.00972 -2.28748 D31 -0.31138 0.00003 0.00769 0.00286 0.01052 -0.30086 D32 1.85585 -0.00001 0.00612 0.00372 0.00954 1.86539 D33 -0.01308 0.00002 -0.00051 0.00070 0.00023 -0.01285 D34 3.13398 0.00000 -0.00041 0.00085 0.00041 3.13439 D35 3.12648 0.00004 0.00016 -0.00037 -0.00008 3.12640 D36 -0.00964 0.00002 0.00026 -0.00022 0.00010 -0.00954 D37 -1.37175 0.00043 -0.01322 -0.00359 -0.01723 -1.38898 D38 0.53298 -0.00015 -0.01413 -0.00532 -0.01882 0.51415 D39 -1.11568 -0.00005 0.00394 0.00104 0.00384 -1.11184 D40 3.06583 -0.00006 0.00066 0.00164 0.00172 3.06755 D41 1.04284 0.00003 0.00544 0.00048 0.00552 1.04836 D42 0.32523 0.00023 0.01728 0.00582 0.02347 0.34869 D43 -1.81684 0.00013 0.02324 0.00542 0.02811 -1.78873 D44 2.49933 0.00019 0.02131 0.00540 0.02679 2.52613 D45 2.30905 0.00010 0.01746 0.00439 0.02253 2.33158 D46 0.16698 -0.00001 0.02342 0.00398 0.02717 0.19415 D47 -1.80003 0.00005 0.02148 0.00396 0.02585 -1.77418 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.060858 0.001800 NO RMS Displacement 0.011363 0.001200 NO Predicted change in Energy=-2.647530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380436 -4.123096 -0.437815 2 6 0 0.013223 -4.132855 -0.377970 3 6 0 0.727622 -2.930112 -0.233736 4 6 0 0.020645 -1.713713 -0.171339 5 6 0 -1.379448 -1.712858 -0.234435 6 6 0 -2.079623 -2.913442 -0.359508 7 1 0 -1.926125 -5.059716 -0.544300 8 1 0 0.549022 -5.078530 -0.435487 9 1 0 -1.924249 -0.770489 -0.187855 10 1 0 -3.167181 -2.909010 -0.401414 11 8 0 1.826330 -0.422783 -1.059080 12 16 0 3.061283 -1.552848 -0.931455 13 8 0 4.027069 -1.108185 0.076677 14 6 0 0.777201 -0.419765 -0.084214 15 1 0 0.173106 0.462512 -0.377608 16 1 0 1.203352 -0.243589 0.922298 17 6 0 2.206387 -2.964077 -0.110459 18 1 0 2.492597 -2.970110 0.964885 19 1 0 2.639585 -3.891970 -0.527114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394977 0.000000 3 C 2.430795 1.406329 0.000000 4 C 2.799851 2.427962 1.408311 0.000000 5 C 2.418804 2.795804 2.433403 1.401514 0.000000 6 C 1.399378 2.422254 2.810111 2.426084 1.395454 7 H 1.089208 2.155878 3.416729 3.889056 3.405339 8 H 2.153060 1.088435 2.165249 3.416278 3.884221 9 H 3.405611 3.885286 3.420307 2.161609 1.089512 10 H 2.160507 3.407831 3.898468 3.412317 2.157465 11 O 4.935751 4.185200 2.859205 2.390623 3.552653 12 S 5.155456 4.031557 2.798150 3.138333 4.497947 13 O 6.212528 5.046414 3.781815 4.059509 5.449114 14 C 4.300592 3.802235 2.515285 1.501422 2.519085 15 H 4.841996 4.598148 3.440653 2.191289 2.676407 16 H 4.855558 4.270069 2.963130 2.180849 3.188673 17 C 3.783620 2.499515 1.484283 2.518846 3.799885 18 H 4.277538 3.050006 2.133877 2.996680 4.244029 19 H 4.027650 2.641600 2.160288 3.424943 4.581137 6 7 8 9 10 6 C 0.000000 7 H 2.159677 0.000000 8 H 3.406341 2.477610 0.000000 9 H 2.155424 4.304013 4.973692 0.000000 10 H 1.088374 2.487202 4.303272 2.482692 0.000000 11 O 4.685003 5.987242 4.867891 3.866106 5.616850 12 S 5.348575 6.109194 4.357508 5.101035 6.396397 13 O 6.382860 7.172220 5.303090 5.966758 7.431607 14 C 3.802059 5.389694 4.677559 2.726092 4.674945 15 H 4.058593 5.910124 5.554081 2.440327 4.746077 16 H 4.421432 5.927868 5.064423 3.360350 5.287556 17 C 4.293538 4.653770 2.706181 4.677603 5.381721 18 H 4.760507 5.115584 3.191232 5.067117 5.822680 19 H 4.822504 4.712711 2.405572 5.539614 5.890717 11 12 13 14 15 11 O 0.000000 12 S 1.678822 0.000000 13 O 2.569625 1.465196 0.000000 14 C 1.432146 2.686769 3.325876 0.000000 15 H 1.995320 3.565108 4.186466 1.108794 0.000000 16 H 2.084723 2.932997 3.071804 1.107118 1.802704 17 C 2.739069 1.842946 2.606576 2.918353 3.993384 18 H 3.321027 2.434777 2.571047 3.247685 4.354908 19 H 3.602725 2.410977 3.168459 3.964952 5.006735 16 17 18 19 16 H 0.000000 17 C 3.077941 0.000000 18 H 3.016270 1.112797 0.000000 19 H 4.180221 1.105554 1.759970 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.006941 -0.921809 0.145931 2 6 0 1.734823 -1.485571 0.046695 3 6 0 0.606791 -0.667383 -0.142706 4 6 0 0.773993 0.729338 -0.210184 5 6 0 2.055437 1.287515 -0.107332 6 6 0 3.170226 0.465502 0.062470 7 1 0 3.875824 -1.563240 0.287291 8 1 0 1.617208 -2.565863 0.108551 9 1 0 2.182245 2.368438 -0.157934 10 1 0 4.164369 0.902481 0.135184 11 8 0 -1.425271 1.202326 0.598889 12 16 0 -2.104428 -0.326662 0.459661 13 8 0 -3.132146 -0.310640 -0.584531 14 6 0 -0.430895 1.614875 -0.345602 15 1 0 -0.237512 2.666877 -0.053508 16 1 0 -0.857129 1.599232 -1.367262 17 6 0 -0.731580 -1.287693 -0.307252 18 1 0 -0.954727 -1.415373 -1.389943 19 1 0 -0.774501 -2.308088 0.116068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4230276 0.6877928 0.5665738 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 341.0589475986 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 -0.000228 0.000300 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789336014736E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 -0.000023885 -0.000226675 0.000001227 2 6 0.000245481 0.000080889 -0.000017162 3 6 -0.000091705 0.000008814 -0.000338401 4 6 -0.000107957 -0.000603304 -0.000031033 5 6 0.000102280 0.000175036 -0.000015290 6 6 -0.000244715 0.000045593 0.000012536 7 1 0.000010373 -0.000050726 -0.000001997 8 1 -0.000000486 -0.000014985 0.000006354 9 1 -0.000033382 0.000027698 0.000003942 10 1 -0.000046049 0.000034646 -0.000006602 11 8 0.000340337 -0.000394213 -0.000124558 12 16 -0.000446382 -0.000306642 -0.000157540 13 8 -0.000130974 -0.000222785 0.000085507 14 6 0.000327246 0.000341730 0.000262319 15 1 -0.000176708 0.000043571 -0.000016084 16 1 0.000071110 -0.000083994 0.000144375 17 6 0.000002429 0.001381740 0.000024683 18 1 0.000112985 -0.000074974 0.000144150 19 1 0.000090003 -0.000161416 0.000023573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381740 RMS 0.000256562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000796527 RMS 0.000148964 Search for a local minimum. Step number 30 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 26 27 28 29 30 DE= -2.55D-05 DEPred=-2.65D-05 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 3.2401D+00 2.5554D-01 Trust test= 9.65D-01 RLast= 8.52D-02 DXMaxT set to 1.93D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00070 0.00583 0.01582 0.01889 0.01965 Eigenvalues --- 0.02018 0.02103 0.02133 0.02153 0.02194 Eigenvalues --- 0.02295 0.04526 0.05339 0.06832 0.07170 Eigenvalues --- 0.08090 0.09902 0.11355 0.11828 0.12572 Eigenvalues --- 0.12824 0.15901 0.16000 0.16032 0.16063 Eigenvalues --- 0.16994 0.20896 0.22002 0.22487 0.22807 Eigenvalues --- 0.24554 0.27010 0.33466 0.33681 0.33686 Eigenvalues --- 0.33691 0.33780 0.35647 0.37163 0.37478 Eigenvalues --- 0.38163 0.39498 0.40492 0.41587 0.41746 Eigenvalues --- 0.43362 0.45418 0.48533 0.50879 0.54551 Eigenvalues --- 0.58629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.72266757D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88743 -1.26705 1.37615 -1.76014 0.76361 Iteration 1 RMS(Cart)= 0.03214900 RMS(Int)= 0.00062202 Iteration 2 RMS(Cart)= 0.00079035 RMS(Int)= 0.00005041 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00005041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63612 0.00018 0.00055 0.00038 0.00093 2.63706 R2 2.64444 0.00030 0.00008 0.00057 0.00065 2.64509 R3 2.05830 0.00004 0.00000 0.00015 0.00015 2.05845 R4 2.65758 -0.00007 -0.00102 -0.00039 -0.00141 2.65617 R5 2.05684 0.00001 -0.00003 -0.00005 -0.00007 2.05677 R6 2.66132 -0.00037 0.00017 0.00047 0.00069 2.66201 R7 2.80489 -0.00010 -0.00185 0.00013 -0.00167 2.80322 R8 2.64848 0.00006 -0.00097 0.00013 -0.00084 2.64764 R9 2.83728 0.00034 -0.00071 0.00126 0.00056 2.83783 R10 2.63702 0.00021 0.00061 0.00042 0.00102 2.63805 R11 2.05888 0.00004 -0.00005 0.00006 0.00001 2.05889 R12 2.05673 0.00005 0.00001 0.00015 0.00016 2.05689 R13 3.17251 -0.00040 0.00111 -0.00089 0.00016 3.17267 R14 2.70636 0.00022 0.00111 0.00068 0.00176 2.70812 R15 2.76882 -0.00010 -0.00082 -0.00002 -0.00084 2.76798 R16 3.48266 -0.00080 0.00394 -0.00140 0.00254 3.48520 R17 2.09532 0.00014 -0.00032 0.00026 -0.00005 2.09526 R18 2.09215 0.00015 -0.00104 0.00063 -0.00041 2.09174 R19 2.10288 0.00017 -0.00070 0.00052 -0.00018 2.10270 R20 2.08919 0.00016 -0.00105 0.00006 -0.00099 2.08821 A1 2.09765 -0.00007 0.00038 0.00006 0.00044 2.09809 A2 2.09290 0.00000 -0.00021 -0.00030 -0.00051 2.09239 A3 2.09264 0.00007 -0.00017 0.00024 0.00006 2.09270 A4 2.10125 0.00000 -0.00135 -0.00019 -0.00152 2.09973 A5 2.08934 -0.00001 0.00064 0.00008 0.00071 2.09004 A6 2.09257 0.00001 0.00071 0.00011 0.00081 2.09338 A7 2.08085 0.00010 0.00114 0.00031 0.00142 2.08227 A8 2.08869 0.00000 0.00713 0.00040 0.00748 2.09617 A9 2.11323 -0.00010 -0.00831 -0.00068 -0.00892 2.10431 A10 2.09443 0.00011 0.00038 0.00002 0.00041 2.09484 A11 2.08747 -0.00021 -0.00613 -0.00046 -0.00656 2.08091 A12 2.10072 0.00010 0.00563 0.00042 0.00604 2.10676 A13 2.09990 -0.00004 -0.00107 -0.00020 -0.00126 2.09864 A14 2.09225 0.00004 0.00058 0.00017 0.00074 2.09299 A15 2.09104 0.00001 0.00049 0.00003 0.00052 2.09156 A16 2.09212 -0.00010 0.00051 0.00000 0.00050 2.09262 A17 2.09512 0.00008 -0.00026 0.00029 0.00003 2.09515 A18 2.09593 0.00002 -0.00025 -0.00029 -0.00054 2.09539 A19 2.08122 -0.00006 0.00206 0.00131 0.00306 2.08428 A20 1.91017 0.00005 0.00271 -0.00037 0.00235 1.91253 A21 1.78041 -0.00005 -0.00483 0.00078 -0.00429 1.77612 A22 1.80456 -0.00037 -0.00117 -0.00097 -0.00208 1.80248 A23 1.90479 -0.00003 -0.00468 0.00065 -0.00404 1.90075 A24 1.97781 -0.00012 0.00343 -0.00174 0.00172 1.97953 A25 1.96476 -0.00004 0.00104 -0.00003 0.00099 1.96575 A26 1.79330 0.00009 0.00015 0.00110 0.00130 1.79460 A27 1.91474 0.00004 0.00202 -0.00153 0.00050 1.91524 A28 1.90038 0.00007 -0.00208 0.00159 -0.00049 1.89989 A29 1.99065 0.00027 -0.01037 -0.00067 -0.01110 1.97955 A30 1.91413 0.00006 0.00200 0.00103 0.00304 1.91717 A31 1.95874 -0.00016 0.00609 -0.00094 0.00524 1.96398 A32 1.89160 0.00002 0.00246 0.00005 0.00240 1.89400 A33 1.86820 -0.00018 0.00150 0.00130 0.00288 1.87107 A34 1.83264 -0.00004 -0.00105 -0.00077 -0.00178 1.83085 D1 0.00407 0.00000 -0.00010 0.00048 0.00039 0.00445 D2 3.13720 0.00000 -0.00011 0.00016 0.00006 3.13726 D3 -3.13593 -0.00001 -0.00034 0.00070 0.00036 -3.13557 D4 -0.00280 -0.00001 -0.00035 0.00038 0.00003 -0.00276 D5 0.01101 -0.00002 0.00012 -0.00023 -0.00011 0.01090 D6 -3.13623 0.00000 -0.00026 -0.00013 -0.00039 -3.13662 D7 -3.13217 -0.00001 0.00036 -0.00045 -0.00009 -3.13227 D8 0.00377 0.00000 -0.00002 -0.00035 -0.00037 0.00340 D9 -0.01712 0.00003 0.00027 -0.00020 0.00007 -0.01705 D10 3.09376 -0.00003 -0.00148 0.00069 -0.00077 3.09299 D11 3.13295 0.00003 0.00029 0.00012 0.00040 3.13335 D12 -0.03936 -0.00003 -0.00146 0.00101 -0.00044 -0.03980 D13 0.01524 -0.00004 -0.00044 -0.00033 -0.00078 0.01445 D14 -3.09026 -0.00009 0.00226 0.00013 0.00240 -3.08786 D15 -3.09519 0.00002 0.00104 -0.00125 -0.00024 -3.09544 D16 0.08250 -0.00003 0.00375 -0.00079 0.00294 0.08544 D17 2.51580 -0.00022 -0.04620 -0.00490 -0.05117 2.46463 D18 -1.64234 0.00004 -0.04904 -0.00454 -0.05352 -1.69586 D19 0.38747 -0.00007 -0.04523 -0.00539 -0.05063 0.33684 D20 -0.65709 -0.00027 -0.04780 -0.00398 -0.05183 -0.70892 D21 1.46796 -0.00001 -0.05064 -0.00361 -0.05418 1.41378 D22 -2.78542 -0.00012 -0.04683 -0.00447 -0.05128 -2.83670 D23 -0.00035 0.00002 0.00049 0.00059 0.00108 0.00073 D24 -3.13960 0.00000 0.00103 -0.00009 0.00094 -3.13866 D25 3.10487 0.00006 -0.00255 0.00011 -0.00242 3.10245 D26 -0.03439 0.00004 -0.00201 -0.00057 -0.00255 -0.03694 D27 0.81788 0.00005 0.02225 0.00068 0.02287 0.84075 D28 2.80450 0.00007 0.02150 0.00145 0.02292 2.82742 D29 -1.31244 0.00005 0.02223 0.00219 0.02443 -1.28801 D30 -2.28748 0.00000 0.02509 0.00115 0.02619 -2.26129 D31 -0.30086 0.00002 0.02434 0.00192 0.02625 -0.27462 D32 1.86539 0.00000 0.02508 0.00266 0.02775 1.89314 D33 -0.01285 0.00001 -0.00031 -0.00030 -0.00061 -0.01346 D34 3.13439 -0.00001 0.00007 -0.00041 -0.00034 3.13405 D35 3.12640 0.00003 -0.00085 0.00037 -0.00047 3.12593 D36 -0.00954 0.00002 -0.00047 0.00027 -0.00020 -0.00974 D37 -1.38898 0.00031 -0.03766 -0.00740 -0.04500 -1.43398 D38 0.51415 -0.00011 -0.04021 -0.00826 -0.04842 0.46573 D39 -1.11184 -0.00005 0.00229 0.00491 0.00725 -1.10459 D40 3.06755 0.00005 0.00040 0.00603 0.00645 3.07401 D41 1.04836 -0.00010 0.00181 0.00430 0.00614 1.05451 D42 0.34869 0.00027 0.05978 0.00778 0.06764 0.41634 D43 -1.78873 -0.00001 0.06255 0.00687 0.06947 -1.71927 D44 2.52613 0.00011 0.06188 0.00710 0.06898 2.59511 D45 2.33158 0.00018 0.06061 0.00733 0.06799 2.39956 D46 0.19415 -0.00010 0.06338 0.00642 0.06981 0.26396 D47 -1.77418 0.00002 0.06272 0.00665 0.06933 -1.70485 Item Value Threshold Converged? Maximum Force 0.000797 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.178054 0.001800 NO RMS Displacement 0.032292 0.001200 NO Predicted change in Energy=-3.596803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380139 -4.123972 -0.453285 2 6 0 0.013462 -4.133742 -0.381748 3 6 0 0.724051 -2.931246 -0.224489 4 6 0 0.015904 -1.715172 -0.160772 5 6 0 -1.383118 -1.713784 -0.236465 6 6 0 -2.081004 -2.914940 -0.374236 7 1 0 -1.924213 -5.060460 -0.569546 8 1 0 0.550640 -5.078549 -0.439947 9 1 0 -1.928935 -0.772001 -0.189761 10 1 0 -3.168240 -2.910943 -0.425678 11 8 0 1.814518 -0.423004 -1.054463 12 16 0 3.039324 -1.568320 -0.971877 13 8 0 4.059560 -1.128012 -0.017545 14 6 0 0.779893 -0.426031 -0.062872 15 1 0 0.177547 0.464797 -0.332996 16 1 0 1.222314 -0.268214 0.939417 17 6 0 2.200914 -2.952324 -0.087006 18 1 0 2.480855 -2.904977 0.988865 19 1 0 2.647028 -3.893743 -0.455525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395470 0.000000 3 C 2.429518 1.405584 0.000000 4 C 2.799432 2.428645 1.408676 0.000000 5 C 2.419923 2.797810 2.433622 1.401069 0.000000 6 C 1.399721 2.423288 2.809097 2.425290 1.395995 7 H 1.089285 2.156074 3.415540 3.888714 3.406459 8 H 2.153904 1.088397 2.165042 3.417043 3.886190 9 H 3.406807 3.887296 3.420801 2.161669 1.089520 10 H 2.160904 3.408870 3.897540 3.411571 2.157696 11 O 4.925892 4.179226 2.858190 2.388178 3.544024 12 S 5.131467 4.010672 2.788664 3.133772 4.485531 13 O 6.225430 5.053511 3.797381 4.088572 5.478485 14 C 4.300342 3.799503 2.511044 1.501716 2.523304 15 H 4.847438 4.601724 3.441445 2.192728 2.681643 16 H 4.855848 4.260177 2.948675 2.181635 3.203224 17 C 3.785612 2.503511 1.483398 2.512021 3.794944 18 H 4.298026 3.078389 2.135247 2.968718 4.225005 19 H 4.033743 2.645508 2.162780 3.428682 4.587187 6 7 8 9 10 6 C 0.000000 7 H 2.160089 0.000000 8 H 3.407503 2.478310 0.000000 9 H 2.156234 4.305246 4.975665 0.000000 10 H 1.088459 2.487715 4.304508 2.483265 0.000000 11 O 4.674136 5.976558 4.863036 3.857842 5.604738 12 S 5.328070 6.082237 4.335690 5.092095 6.374545 13 O 6.405222 7.181531 5.300725 6.001539 7.455636 14 C 3.804780 5.389512 4.673401 2.733779 4.679121 15 H 4.065141 5.916233 5.556916 2.446927 4.753788 16 H 4.432015 5.928172 5.049071 3.385146 5.303250 17 C 4.291704 4.657655 2.714554 4.671190 5.379983 18 H 4.761167 5.145812 3.239082 5.038353 5.823508 19 H 4.828970 4.719160 2.408080 5.545750 5.897807 11 12 13 14 15 11 O 0.000000 12 S 1.678904 0.000000 13 O 2.571468 1.464753 0.000000 14 C 1.433077 2.690008 3.354257 0.000000 15 H 1.997093 3.568123 4.207918 1.108766 0.000000 16 H 2.085719 2.940212 3.115284 1.106899 1.802187 17 C 2.735458 1.844287 2.605284 2.898627 3.978849 18 H 3.283197 2.437837 2.581235 3.185058 4.290445 19 H 3.619092 2.414147 3.136295 3.957954 5.011010 16 17 18 19 16 H 0.000000 17 C 3.035728 0.000000 18 H 2.922138 1.112703 0.000000 19 H 4.137648 1.105031 1.758276 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 2.998361 -0.930863 0.162996 2 6 0 1.725566 -1.489795 0.040825 3 6 0 0.605635 -0.665535 -0.164152 4 6 0 0.779181 0.731123 -0.224125 5 6 0 2.060087 1.284501 -0.097451 6 6 0 3.168620 0.456416 0.087566 7 1 0 3.862240 -1.576478 0.316084 8 1 0 1.602319 -2.569752 0.096583 9 1 0 2.191990 2.365115 -0.141354 10 1 0 4.163214 0.889132 0.178580 11 8 0 -1.417883 1.211011 0.579622 12 16 0 -2.087735 -0.324798 0.473264 13 8 0 -3.159134 -0.324931 -0.525538 14 6 0 -0.426344 1.614072 -0.373322 15 1 0 -0.235361 2.670908 -0.097667 16 1 0 -0.853931 1.582200 -1.393802 17 6 0 -0.736465 -1.267859 -0.355047 18 1 0 -0.968337 -1.337314 -1.441104 19 1 0 -0.790075 -2.308051 0.014034 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4252809 0.6883801 0.5671890 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 341.0799683511 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000232 -0.000681 0.000975 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789637750188E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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 -0.000066473 0.000107977 0.000009697 2 6 0.000012763 0.000048352 -0.000004365 3 6 -0.000130585 -0.000048599 -0.000047398 4 6 -0.000232923 -0.000327788 -0.000040959 5 6 0.000123686 0.000027056 0.000009836 6 6 0.000065796 -0.000112912 -0.000009563 7 1 0.000010066 0.000016846 -0.000001250 8 1 -0.000015588 0.000004455 -0.000001796 9 1 -0.000007358 -0.000016525 0.000001141 10 1 0.000019721 0.000004148 -0.000000650 11 8 -0.000052115 0.000006953 0.000080654 12 16 -0.000390623 -0.000632583 0.000255059 13 8 -0.000030247 -0.000053517 0.000078355 14 6 0.000267810 0.000304369 -0.000044375 15 1 -0.000091609 -0.000086356 -0.000106725 16 1 0.000073716 -0.000099437 0.000088927 17 6 0.000263484 0.001181804 -0.000229220 18 1 0.000141602 -0.000087667 0.000004920 19 1 0.000038875 -0.000236576 -0.000042287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181804 RMS 0.000217557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000829314 RMS 0.000104342 Search for a local minimum. Step number 31 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 27 28 29 30 31 DE= -3.02D-05 DEPred=-3.60D-05 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 3.2401D+00 6.9432D-01 Trust test= 8.39D-01 RLast= 2.31D-01 DXMaxT set to 1.93D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00095 0.00609 0.01576 0.01892 0.01968 Eigenvalues --- 0.02017 0.02111 0.02137 0.02153 0.02194 Eigenvalues --- 0.02296 0.04443 0.05352 0.06763 0.07202 Eigenvalues --- 0.08094 0.09728 0.11297 0.11807 0.12483 Eigenvalues --- 0.12727 0.15902 0.16000 0.16032 0.16063 Eigenvalues --- 0.16990 0.20687 0.22002 0.22431 0.22814 Eigenvalues --- 0.24541 0.26954 0.33152 0.33674 0.33681 Eigenvalues --- 0.33688 0.33775 0.35481 0.37175 0.37440 Eigenvalues --- 0.38159 0.39417 0.40620 0.41478 0.41701 Eigenvalues --- 0.43302 0.45369 0.48535 0.50697 0.53503 Eigenvalues --- 0.57534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.70601608D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06435 0.07044 -0.19260 -0.12800 0.18581 Iteration 1 RMS(Cart)= 0.00303517 RMS(Int)= 0.00009458 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00009440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63706 -0.00001 0.00003 -0.00008 -0.00007 2.63699 R2 2.64509 -0.00014 0.00000 -0.00030 -0.00034 2.64475 R3 2.05845 -0.00002 0.00001 -0.00007 -0.00006 2.05839 R4 2.65617 -0.00005 0.00002 -0.00002 0.00002 2.65618 R5 2.05677 -0.00001 0.00000 -0.00003 -0.00002 2.05675 R6 2.66201 -0.00018 -0.00014 -0.00020 -0.00032 2.66169 R7 2.80322 0.00008 0.00028 0.00002 0.00034 2.80355 R8 2.64764 -0.00013 0.00005 -0.00021 -0.00015 2.64749 R9 2.83783 0.00018 0.00005 0.00036 0.00036 2.83819 R10 2.63805 -0.00002 0.00003 -0.00009 -0.00008 2.63797 R11 2.05889 -0.00001 0.00002 -0.00003 -0.00001 2.05888 R12 2.05689 -0.00002 0.00001 -0.00007 -0.00006 2.05683 R13 3.17267 -0.00003 -0.00009 0.00078 0.00069 3.17336 R14 2.70812 -0.00014 0.00009 -0.00047 -0.00044 2.70768 R15 2.76798 0.00001 0.00023 0.00010 0.00033 2.76831 R16 3.48520 -0.00083 -0.00122 -0.00141 -0.00256 3.48264 R17 2.09526 0.00001 0.00006 -0.00002 0.00004 2.09530 R18 2.09174 0.00010 0.00030 0.00005 0.00035 2.09208 R19 2.10270 0.00004 0.00040 -0.00004 0.00036 2.10306 R20 2.08821 0.00023 0.00008 0.00055 0.00063 2.08883 A1 2.09809 0.00000 -0.00005 0.00003 -0.00003 2.09807 A2 2.09239 0.00000 -0.00003 0.00002 -0.00001 2.09237 A3 2.09270 0.00000 0.00009 -0.00005 0.00004 2.09274 A4 2.09973 -0.00001 0.00009 -0.00009 0.00005 2.09978 A5 2.09004 -0.00001 -0.00009 -0.00003 -0.00014 2.08990 A6 2.09338 0.00002 0.00000 0.00012 0.00010 2.09347 A7 2.08227 -0.00002 -0.00002 -0.00001 -0.00007 2.08220 A8 2.09617 0.00007 -0.00063 0.00040 -0.00042 2.09575 A9 2.10431 -0.00005 0.00065 -0.00039 0.00050 2.10481 A10 2.09484 0.00006 -0.00003 0.00007 0.00002 2.09485 A11 2.08091 -0.00011 0.00025 -0.00004 0.00037 2.08128 A12 2.10676 0.00005 -0.00020 -0.00002 -0.00036 2.10640 A13 2.09864 -0.00002 0.00009 -0.00007 0.00005 2.09869 A14 2.09299 0.00003 -0.00003 0.00011 0.00007 2.09306 A15 2.09156 0.00000 -0.00006 -0.00004 -0.00012 2.09144 A16 2.09262 0.00000 -0.00006 0.00006 -0.00002 2.09261 A17 2.09515 0.00001 0.00009 -0.00005 0.00005 2.09521 A18 2.09539 0.00000 -0.00003 -0.00001 -0.00004 2.09536 A19 2.08428 -0.00008 -0.00131 0.00024 -0.00078 2.08350 A20 1.91253 0.00002 -0.00037 -0.00031 -0.00080 1.91173 A21 1.77612 0.00007 -0.00002 0.00013 0.00067 1.77680 A22 1.80248 -0.00016 -0.00037 0.00026 -0.00020 1.80228 A23 1.90075 0.00001 0.00003 0.00049 0.00062 1.90137 A24 1.97953 -0.00010 -0.00025 -0.00064 -0.00096 1.97857 A25 1.96575 -0.00006 0.00007 -0.00055 -0.00045 1.96530 A26 1.79460 0.00003 0.00032 -0.00027 0.00000 1.79461 A27 1.91524 0.00000 -0.00033 0.00017 -0.00018 1.91506 A28 1.89989 0.00013 0.00017 0.00083 0.00101 1.90090 A29 1.97955 0.00013 0.00130 0.00004 0.00174 1.98129 A30 1.91717 0.00009 -0.00040 0.00061 0.00012 1.91729 A31 1.96398 -0.00013 -0.00089 -0.00054 -0.00157 1.96241 A32 1.89400 -0.00005 -0.00024 0.00043 0.00013 1.89413 A33 1.87107 -0.00001 0.00010 0.00013 0.00004 1.87112 A34 1.83085 -0.00004 0.00005 -0.00070 -0.00061 1.83024 D1 0.00445 0.00000 0.00017 -0.00017 -0.00001 0.00445 D2 3.13726 0.00001 0.00014 0.00002 0.00016 3.13742 D3 -3.13557 -0.00001 0.00017 -0.00022 -0.00005 -3.13562 D4 -0.00276 0.00000 0.00014 -0.00003 0.00012 -0.00265 D5 0.01090 0.00000 -0.00032 0.00014 -0.00019 0.01071 D6 -3.13662 0.00000 -0.00030 0.00010 -0.00020 -3.13681 D7 -3.13227 0.00000 -0.00033 0.00019 -0.00014 -3.13241 D8 0.00340 0.00000 -0.00030 0.00015 -0.00015 0.00326 D9 -0.01705 0.00001 0.00023 -0.00005 0.00019 -0.01686 D10 3.09299 0.00001 0.00044 0.00019 0.00062 3.09361 D11 3.13335 0.00000 0.00026 -0.00024 0.00002 3.13337 D12 -0.03980 0.00001 0.00047 -0.00001 0.00045 -0.03935 D13 0.01445 -0.00001 -0.00048 0.00031 -0.00019 0.01427 D14 -3.08786 -0.00002 -0.00093 0.00014 -0.00081 -3.08867 D15 -3.09544 -0.00002 -0.00067 0.00005 -0.00060 -3.09604 D16 0.08544 -0.00003 -0.00112 -0.00011 -0.00123 0.08421 D17 2.46463 -0.00006 0.00618 -0.00163 0.00449 2.46912 D18 -1.69586 0.00003 0.00653 -0.00060 0.00596 -1.68990 D19 0.33684 -0.00005 0.00579 -0.00141 0.00432 0.34117 D20 -0.70892 -0.00006 0.00638 -0.00138 0.00492 -0.70400 D21 1.41378 0.00004 0.00673 -0.00035 0.00638 1.42016 D22 -2.83670 -0.00004 0.00599 -0.00116 0.00475 -2.83196 D23 0.00073 0.00000 0.00033 -0.00034 -0.00001 0.00072 D24 -3.13866 0.00000 0.00025 -0.00020 0.00005 -3.13861 D25 3.10245 0.00001 0.00079 -0.00017 0.00064 3.10309 D26 -0.03694 0.00001 0.00071 -0.00003 0.00070 -0.03624 D27 0.84075 -0.00001 -0.00140 0.00001 -0.00134 0.83941 D28 2.82742 -0.00002 -0.00114 -0.00037 -0.00149 2.82593 D29 -1.28801 0.00003 -0.00105 -0.00019 -0.00125 -1.28926 D30 -2.26129 -0.00002 -0.00185 -0.00016 -0.00198 -2.26326 D31 -0.27462 -0.00003 -0.00159 -0.00054 -0.00213 -0.27674 D32 1.89314 0.00001 -0.00150 -0.00036 -0.00189 1.89125 D33 -0.01346 0.00000 0.00007 0.00012 0.00020 -0.01327 D34 3.13405 0.00000 0.00005 0.00015 0.00020 3.13425 D35 3.12593 0.00001 0.00016 -0.00003 0.00014 3.12607 D36 -0.00974 0.00000 0.00013 0.00001 0.00014 -0.00960 D37 -1.43398 0.00010 0.00721 -0.00330 0.00385 -1.43013 D38 0.46573 -0.00005 0.00666 -0.00307 0.00365 0.46938 D39 -1.10459 0.00003 -0.00233 0.00211 -0.00034 -1.10493 D40 3.07401 0.00012 -0.00223 0.00276 0.00047 3.07448 D41 1.05451 -0.00004 -0.00244 0.00187 -0.00061 1.05390 D42 0.41634 0.00008 -0.00834 0.00272 -0.00560 0.41073 D43 -1.71927 -0.00009 -0.00856 0.00160 -0.00702 -1.72629 D44 2.59511 -0.00001 -0.00856 0.00215 -0.00640 2.58870 D45 2.39956 0.00007 -0.00888 0.00252 -0.00630 2.39326 D46 0.26396 -0.00009 -0.00909 0.00139 -0.00772 0.25624 D47 -1.70485 -0.00001 -0.00909 0.00194 -0.00710 -1.71195 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.016984 0.001800 NO RMS Displacement 0.003035 0.001200 NO Predicted change in Energy=-1.291474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380138 -4.123838 -0.451576 2 6 0 0.013476 -4.133571 -0.380964 3 6 0 0.724254 -2.930974 -0.225257 4 6 0 0.016213 -1.715018 -0.161929 5 6 0 -1.382781 -1.713683 -0.236677 6 6 0 -2.080803 -2.914859 -0.373138 7 1 0 -1.924277 -5.060396 -0.566681 8 1 0 0.550464 -5.078491 -0.438851 9 1 0 -1.928626 -0.771907 -0.190321 10 1 0 -3.168034 -2.910783 -0.424029 11 8 0 1.815598 -0.422353 -1.054695 12 16 0 3.041065 -1.567223 -0.968343 13 8 0 4.056285 -1.126595 -0.008557 14 6 0 0.779850 -0.425400 -0.064613 15 1 0 0.176738 0.464348 -0.336662 16 1 0 1.221138 -0.266832 0.938259 17 6 0 2.201454 -2.952585 -0.089574 18 1 0 2.482805 -2.910997 0.986362 19 1 0 2.645677 -3.893480 -0.462683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395435 0.000000 3 C 2.429529 1.405592 0.000000 4 C 2.799304 2.428453 1.408504 0.000000 5 C 2.419718 2.797536 2.433418 1.400990 0.000000 6 C 1.399541 2.423082 2.808999 2.425223 1.395952 7 H 1.089255 2.156010 3.415512 3.888557 3.406260 8 H 2.153775 1.088385 2.165099 3.416879 3.885904 9 H 3.406542 3.887015 3.420608 2.161634 1.089512 10 H 2.160748 3.408675 3.897413 3.411448 2.157610 11 O 4.927217 4.180274 2.858702 2.388681 3.544899 12 S 5.133260 4.012163 2.789194 3.133987 4.486334 13 O 6.223698 5.052217 3.795414 4.085578 5.475413 14 C 4.300433 3.799729 2.511334 1.501907 2.523143 15 H 4.846495 4.601030 3.440988 2.192244 2.680655 16 H 4.855386 4.260337 2.949291 2.181628 3.202225 17 C 3.785588 2.503375 1.483576 2.512387 3.795163 18 H 4.296624 3.076013 2.135631 2.972039 4.227546 19 H 4.032415 2.644391 2.162095 3.427861 4.585964 6 7 8 9 10 6 C 0.000000 7 H 2.159927 0.000000 8 H 3.407226 2.478106 0.000000 9 H 2.156113 4.304973 4.975371 0.000000 10 H 1.088429 2.487592 4.304231 2.483051 0.000000 11 O 4.675366 5.977981 4.864097 3.858567 5.605944 12 S 5.329534 6.084259 4.337333 5.092708 6.376076 13 O 6.402707 7.180070 5.300322 5.998167 7.452968 14 C 3.804725 5.389578 4.673749 2.733443 4.678899 15 H 4.064094 5.915231 5.556364 2.445874 4.752540 16 H 4.431098 5.927625 5.049584 3.383756 5.301994 17 C 4.291802 4.657484 2.714266 4.671517 5.380057 18 H 4.761804 5.143368 3.234688 5.041926 5.824190 19 H 4.827560 4.717730 2.407225 5.544605 5.896305 11 12 13 14 15 11 O 0.000000 12 S 1.679272 0.000000 13 O 2.571194 1.464928 0.000000 14 C 1.432845 2.689532 3.351096 0.000000 15 H 1.996916 3.568007 4.205906 1.108786 0.000000 16 H 2.085529 2.939096 3.110259 1.107082 1.803003 17 C 2.735400 1.842935 2.604073 2.899697 3.979442 18 H 3.287008 2.436853 2.578719 3.191049 4.296660 19 H 3.617766 2.413192 3.138741 3.958200 5.010210 16 17 18 19 16 H 0.000000 17 C 3.038212 0.000000 18 H 2.930141 1.112891 0.000000 19 H 4.140595 1.105363 1.758276 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 2.999073 -0.930036 0.161174 2 6 0 1.726312 -1.489397 0.041036 3 6 0 0.605729 -0.665580 -0.162214 4 6 0 0.778746 0.730946 -0.222744 5 6 0 2.059593 1.284727 -0.098125 6 6 0 3.168676 0.457122 0.085412 7 1 0 3.863376 -1.575338 0.312974 8 1 0 1.603659 -2.569389 0.097214 9 1 0 2.191154 2.365360 -0.142407 10 1 0 4.163179 0.890265 0.175010 11 8 0 -1.418843 1.210795 0.581088 12 16 0 -2.088922 -0.325142 0.472265 13 8 0 -3.156230 -0.323945 -0.531162 14 6 0 -0.427026 1.614016 -0.371151 15 1 0 -0.235147 2.670392 -0.094276 16 1 0 -0.854457 1.582537 -1.391907 17 6 0 -0.736475 -1.269046 -0.350135 18 1 0 -0.968005 -1.345071 -1.436018 19 1 0 -0.788197 -2.307790 0.024248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4252570 0.6884174 0.5671925 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 341.0885302148 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 0.000055 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789663268547E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 -0.000028090 -0.000021644 0.000001357 2 6 0.000061215 0.000022303 -0.000012157 3 6 -0.000019175 -0.000068471 -0.000062861 4 6 -0.000128698 -0.000175149 -0.000003281 5 6 0.000056968 0.000081760 0.000005605 6 6 -0.000038544 -0.000024093 -0.000005501 7 1 0.000001203 -0.000006542 -0.000003931 8 1 -0.000002709 0.000000904 0.000003278 9 1 -0.000007824 -0.000001560 0.000003981 10 1 -0.000007821 0.000005239 0.000001717 11 8 0.000043006 -0.000118806 0.000032953 12 16 -0.000247558 -0.000257141 0.000131234 13 8 -0.000038142 -0.000057379 0.000016563 14 6 0.000160094 0.000233748 0.000032151 15 1 -0.000045764 -0.000040084 -0.000052313 16 1 0.000009515 -0.000065335 0.000022257 17 6 0.000098452 0.000721099 -0.000076641 18 1 0.000073452 -0.000065990 -0.000020961 19 1 0.000060419 -0.000162856 -0.000013450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721099 RMS 0.000126325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458731 RMS 0.000059511 Search for a local minimum. Step number 32 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 27 28 29 30 31 32 DE= -2.55D-06 DEPred=-1.29D-06 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 3.2401D+00 6.7310D-02 Trust test= 1.98D+00 RLast= 2.24D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00104 0.00614 0.01569 0.01886 0.01954 Eigenvalues --- 0.02016 0.02094 0.02135 0.02153 0.02194 Eigenvalues --- 0.02296 0.04627 0.04841 0.06573 0.06971 Eigenvalues --- 0.07318 0.09519 0.11181 0.11770 0.12426 Eigenvalues --- 0.12548 0.15912 0.16000 0.16036 0.16063 Eigenvalues --- 0.16641 0.20517 0.21997 0.22106 0.22779 Eigenvalues --- 0.24537 0.26651 0.27588 0.33662 0.33684 Eigenvalues --- 0.33687 0.33794 0.34714 0.35498 0.37319 Eigenvalues --- 0.37583 0.38686 0.39522 0.40651 0.41816 Eigenvalues --- 0.43434 0.45281 0.45808 0.48552 0.51511 Eigenvalues --- 0.56771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-8.48417021D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.08548 -0.80056 -0.59039 0.34994 -0.04447 Iteration 1 RMS(Cart)= 0.00218797 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63699 0.00005 0.00009 0.00011 0.00020 2.63719 R2 2.64475 0.00004 -0.00010 0.00012 0.00002 2.64476 R3 2.05839 0.00001 -0.00002 0.00003 0.00001 2.05841 R4 2.65618 -0.00002 -0.00021 -0.00003 -0.00024 2.65595 R5 2.05675 0.00000 -0.00004 0.00000 -0.00004 2.05671 R6 2.66169 -0.00005 -0.00017 0.00020 0.00004 2.66172 R7 2.80355 0.00003 0.00002 0.00003 0.00005 2.80361 R8 2.64749 -0.00003 -0.00025 0.00002 -0.00023 2.64726 R9 2.83819 0.00012 0.00081 -0.00015 0.00066 2.83885 R10 2.63797 0.00005 0.00010 0.00012 0.00022 2.63819 R11 2.05888 0.00000 -0.00001 0.00001 -0.00001 2.05887 R12 2.05683 0.00001 -0.00002 0.00004 0.00002 2.05685 R13 3.17336 -0.00011 0.00033 -0.00021 0.00012 3.17348 R14 2.70768 -0.00004 -0.00003 -0.00016 -0.00019 2.70749 R15 2.76831 -0.00003 0.00012 -0.00008 0.00005 2.76836 R16 3.48264 -0.00046 -0.00197 -0.00042 -0.00239 3.48025 R17 2.09530 0.00001 0.00003 -0.00010 -0.00007 2.09524 R18 2.09208 0.00001 0.00025 -0.00020 0.00005 2.09213 R19 2.10306 0.00000 0.00018 -0.00011 0.00007 2.10313 R20 2.08883 0.00017 0.00063 0.00025 0.00088 2.08971 A1 2.09807 0.00000 0.00006 0.00003 0.00009 2.09815 A2 2.09237 0.00000 -0.00011 -0.00001 -0.00013 2.09225 A3 2.09274 0.00001 0.00005 -0.00001 0.00004 2.09278 A4 2.09978 0.00000 -0.00020 0.00001 -0.00020 2.09959 A5 2.08990 0.00000 -0.00002 0.00002 0.00001 2.08991 A6 2.09347 0.00000 0.00022 -0.00003 0.00019 2.09366 A7 2.08220 0.00000 0.00013 -0.00004 0.00009 2.08228 A8 2.09575 0.00003 0.00079 0.00002 0.00081 2.09656 A9 2.10481 -0.00002 -0.00091 0.00002 -0.00089 2.10392 A10 2.09485 0.00005 0.00016 0.00008 0.00023 2.09509 A11 2.08128 -0.00007 -0.00066 -0.00003 -0.00069 2.08058 A12 2.10640 0.00002 0.00050 -0.00005 0.00045 2.10685 A13 2.09869 -0.00003 -0.00020 -0.00006 -0.00026 2.09843 A14 2.09306 0.00002 0.00022 0.00005 0.00027 2.09332 A15 2.09144 0.00001 -0.00002 0.00001 -0.00001 2.09143 A16 2.09261 -0.00002 0.00006 -0.00001 0.00005 2.09266 A17 2.09521 0.00001 0.00007 0.00000 0.00007 2.09528 A18 2.09536 0.00000 -0.00013 0.00001 -0.00012 2.09524 A19 2.08350 0.00000 0.00011 0.00022 0.00032 2.08382 A20 1.91173 0.00001 -0.00029 0.00036 0.00007 1.91180 A21 1.77680 0.00004 -0.00007 -0.00007 -0.00015 1.77665 A22 1.80228 -0.00010 -0.00039 -0.00005 -0.00045 1.80183 A23 1.90137 -0.00002 0.00005 -0.00019 -0.00015 1.90122 A24 1.97857 -0.00005 -0.00101 0.00021 -0.00080 1.97777 A25 1.96530 -0.00004 -0.00050 -0.00005 -0.00055 1.96475 A26 1.79461 0.00003 0.00031 -0.00017 0.00014 1.79475 A27 1.91506 0.00002 -0.00011 0.00016 0.00004 1.91510 A28 1.90090 0.00006 0.00135 0.00004 0.00139 1.90229 A29 1.98129 0.00006 -0.00024 0.00003 -0.00021 1.98108 A30 1.91729 0.00006 0.00111 -0.00006 0.00105 1.91834 A31 1.96241 -0.00006 -0.00089 0.00014 -0.00075 1.96166 A32 1.89413 -0.00001 0.00061 0.00019 0.00081 1.89494 A33 1.87112 -0.00002 0.00046 0.00005 0.00050 1.87162 A34 1.83024 -0.00004 -0.00109 -0.00038 -0.00146 1.82878 D1 0.00445 0.00000 0.00001 0.00002 0.00003 0.00447 D2 3.13742 0.00000 0.00011 -0.00013 -0.00002 3.13740 D3 -3.13562 0.00000 -0.00001 0.00000 -0.00001 -3.13564 D4 -0.00265 0.00000 0.00008 -0.00015 -0.00007 -0.00271 D5 0.01071 0.00000 -0.00003 -0.00001 -0.00004 0.01067 D6 -3.13681 0.00000 -0.00006 0.00004 -0.00003 -3.13684 D7 -3.13241 0.00000 -0.00001 0.00001 0.00000 -3.13241 D8 0.00326 0.00000 -0.00004 0.00005 0.00002 0.00327 D9 -0.01686 0.00001 0.00002 -0.00003 -0.00001 -0.01686 D10 3.09361 0.00001 0.00032 0.00006 0.00038 3.09399 D11 3.13337 0.00000 -0.00007 0.00012 0.00005 3.13342 D12 -0.03935 0.00001 0.00023 0.00020 0.00044 -0.03891 D13 0.01427 -0.00001 -0.00003 0.00003 -0.00001 0.01426 D14 -3.08867 -0.00001 0.00004 0.00011 0.00015 -3.08852 D15 -3.09604 -0.00001 -0.00037 -0.00005 -0.00043 -3.09646 D16 0.08421 -0.00002 -0.00030 0.00003 -0.00027 0.08394 D17 2.46912 -0.00005 -0.00400 0.00001 -0.00399 2.46513 D18 -1.68990 0.00002 -0.00255 0.00023 -0.00233 -1.69223 D19 0.34117 -0.00003 -0.00374 -0.00019 -0.00392 0.33724 D20 -0.70400 -0.00005 -0.00368 0.00009 -0.00358 -0.70759 D21 1.42016 0.00003 -0.00223 0.00031 -0.00192 1.41824 D22 -2.83196 -0.00003 -0.00341 -0.00010 -0.00351 -2.83547 D23 0.00072 0.00001 0.00002 -0.00002 0.00000 0.00072 D24 -3.13861 0.00000 -0.00005 -0.00002 -0.00007 -3.13868 D25 3.10309 0.00001 -0.00008 -0.00010 -0.00019 3.10291 D26 -0.03624 0.00000 -0.00015 -0.00010 -0.00025 -0.03649 D27 0.83941 -0.00002 0.00154 -0.00017 0.00137 0.84078 D28 2.82593 -0.00002 0.00137 -0.00038 0.00100 2.82693 D29 -1.28926 0.00000 0.00199 -0.00020 0.00179 -1.28748 D30 -2.26326 -0.00002 0.00162 -0.00009 0.00153 -2.26174 D31 -0.27674 -0.00002 0.00146 -0.00030 0.00116 -0.27558 D32 1.89125 0.00000 0.00208 -0.00012 0.00195 1.89320 D33 -0.01327 0.00000 0.00002 0.00001 0.00002 -0.01324 D34 3.13425 0.00000 0.00005 -0.00004 0.00001 3.13426 D35 3.12607 0.00001 0.00008 0.00001 0.00009 3.12616 D36 -0.00960 0.00000 0.00011 -0.00004 0.00008 -0.00952 D37 -1.43013 0.00007 -0.00407 0.00035 -0.00372 -1.43385 D38 0.46938 -0.00002 -0.00464 0.00038 -0.00426 0.46512 D39 -1.10493 0.00000 0.00162 -0.00023 0.00139 -1.10354 D40 3.07448 0.00005 0.00260 -0.00029 0.00231 3.07678 D41 1.05390 -0.00005 0.00095 -0.00032 0.00063 1.05453 D42 0.41073 0.00007 0.00559 -0.00023 0.00536 0.41609 D43 -1.72629 -0.00004 0.00388 -0.00032 0.00356 -1.72273 D44 2.58870 0.00002 0.00462 0.00001 0.00462 2.59333 D45 2.39326 0.00006 0.00512 0.00011 0.00524 2.39850 D46 0.25624 -0.00005 0.00341 0.00003 0.00344 0.25968 D47 -1.71195 0.00001 0.00415 0.00035 0.00450 -1.70745 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000060 0.000300 YES Maximum Displacement 0.012097 0.001800 NO RMS Displacement 0.002188 0.001200 NO Predicted change in Energy=-1.283414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379974 -4.123806 -0.452570 2 6 0 0.013697 -4.133459 -0.381004 3 6 0 0.723978 -2.930828 -0.224413 4 6 0 0.015658 -1.715006 -0.161173 5 6 0 -1.383165 -1.713581 -0.236873 6 6 0 -2.080895 -2.914959 -0.374243 7 1 0 -1.923846 -5.060440 -0.568380 8 1 0 0.550794 -5.078300 -0.438795 9 1 0 -1.929250 -0.771948 -0.190526 10 1 0 -3.168100 -2.910964 -0.425902 11 8 0 1.815037 -0.422112 -1.053825 12 16 0 3.039149 -1.568775 -0.970938 13 8 0 4.058397 -1.129093 -0.014959 14 6 0 0.780065 -0.425496 -0.063081 15 1 0 0.176572 0.464177 -0.334386 16 1 0 1.222201 -0.268808 0.939742 17 6 0 2.201170 -2.950846 -0.088091 18 1 0 2.483190 -2.907027 0.987617 19 1 0 2.645680 -3.893364 -0.458130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395541 0.000000 3 C 2.429376 1.405468 0.000000 4 C 2.799111 2.428424 1.408524 0.000000 5 C 2.419860 2.797822 2.433495 1.400871 0.000000 6 C 1.399549 2.423242 2.808916 2.425040 1.396068 7 H 1.089262 2.156033 3.415338 3.888370 3.406421 8 H 2.153860 1.088365 2.165084 3.416898 3.886169 9 H 3.406659 3.887297 3.420750 2.161686 1.089509 10 H 2.160808 3.408862 3.897340 3.411262 2.157649 11 O 4.926677 4.179905 2.858670 2.388758 3.544545 12 S 5.130842 4.009861 2.787922 3.133465 4.485163 13 O 6.223801 5.051713 3.795849 4.087593 5.477360 14 C 4.300577 3.799655 2.511147 1.502256 2.523673 15 H 4.846276 4.600755 3.440611 2.191970 2.680469 16 H 4.854983 4.259152 2.947852 2.181570 3.203080 17 C 3.785931 2.503878 1.483604 2.511793 3.794788 18 H 4.298689 3.078255 2.136448 2.971422 4.227575 19 H 4.032248 2.644036 2.161953 3.427892 4.586066 6 7 8 9 10 6 C 0.000000 7 H 2.159964 0.000000 8 H 3.407345 2.478095 0.000000 9 H 2.156210 4.305110 4.975633 0.000000 10 H 1.088439 2.487713 4.304379 2.483051 0.000000 11 O 4.674869 5.977373 4.863811 3.858413 5.605383 12 S 5.327580 6.081538 4.334957 5.092050 6.374047 13 O 6.403851 7.179763 5.298977 6.000858 7.454274 14 C 3.805172 5.389728 4.673576 2.734347 4.679443 15 H 4.064025 5.915057 5.556077 2.446055 4.752555 16 H 4.431604 5.927207 5.048006 3.385602 5.302897 17 C 4.291765 4.657985 2.715289 4.671024 5.380034 18 H 4.762940 5.145900 3.237782 5.041450 5.825387 19 H 4.827507 4.717498 2.406864 5.544803 5.896285 11 12 13 14 15 11 O 0.000000 12 S 1.679333 0.000000 13 O 2.571329 1.464952 0.000000 14 C 1.432743 2.689750 3.353331 0.000000 15 H 1.996914 3.568255 4.208220 1.108751 0.000000 16 H 2.085489 2.939713 3.113768 1.107109 1.803888 17 C 2.734271 1.841670 2.602580 2.897854 3.977693 18 H 3.284618 2.436380 2.578271 3.187883 4.293390 19 H 3.618620 2.412779 3.135819 3.957612 5.009987 16 17 18 19 16 H 0.000000 17 C 3.034493 0.000000 18 H 2.924480 1.112926 0.000000 19 H 4.137359 1.105829 1.757682 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 2.998115 -0.931056 0.162261 2 6 0 1.725147 -1.489844 0.040432 3 6 0 0.605437 -0.665303 -0.163826 4 6 0 0.779308 0.731168 -0.223649 5 6 0 2.060081 1.284438 -0.097352 6 6 0 3.168552 0.456048 0.087223 7 1 0 3.861869 -1.576914 0.314863 8 1 0 1.601939 -2.569781 0.096045 9 1 0 2.192342 2.365002 -0.141146 10 1 0 4.163158 0.888700 0.178161 11 8 0 -1.418509 1.211749 0.579351 12 16 0 -2.087310 -0.325000 0.473211 13 8 0 -3.157688 -0.325465 -0.526977 14 6 0 -0.426705 1.614343 -0.373012 15 1 0 -0.234132 2.670620 -0.096382 16 1 0 -0.853770 1.581353 -1.393902 17 6 0 -0.737512 -1.266726 -0.353193 18 1 0 -0.970129 -1.340463 -1.439036 19 1 0 -0.789278 -2.307207 0.017722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253217 0.6885778 0.5673055 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 341.0983244289 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000053 0.000106 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677244596E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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 -0.000017647 0.000012848 0.000000970 2 6 0.000007623 0.000011892 -0.000000658 3 6 0.000009231 -0.000000179 -0.000008288 4 6 -0.000015075 -0.000010787 0.000008096 5 6 0.000022885 0.000013715 0.000006909 6 6 0.000003569 -0.000023867 -0.000001695 7 1 -0.000001109 0.000001198 -0.000002613 8 1 -0.000000278 -0.000001786 0.000001516 9 1 0.000002890 -0.000003695 0.000000785 10 1 0.000000735 -0.000002676 0.000001232 11 8 0.000030475 -0.000072124 -0.000007247 12 16 -0.000049271 0.000000965 0.000024285 13 8 0.000005811 -0.000004071 -0.000001230 14 6 0.000003496 0.000022214 0.000030576 15 1 0.000006906 0.000009875 -0.000000474 16 1 -0.000026614 -0.000000343 -0.000014685 17 6 -0.000005363 0.000090344 -0.000040520 18 1 -0.000005236 -0.000017552 -0.000012763 19 1 0.000026971 -0.000025971 0.000015805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090344 RMS 0.000021512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055477 RMS 0.000010975 Search for a local minimum. Step number 33 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 27 28 29 30 31 32 33 DE= -1.40D-06 DEPred=-1.28D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 3.2401D+00 4.8331D-02 Trust test= 1.09D+00 RLast= 1.61D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00100 0.00621 0.01605 0.01894 0.01956 Eigenvalues --- 0.02017 0.02099 0.02135 0.02153 0.02195 Eigenvalues --- 0.02296 0.04633 0.04958 0.06146 0.06848 Eigenvalues --- 0.07296 0.09623 0.11228 0.11729 0.12433 Eigenvalues --- 0.12629 0.15897 0.16000 0.16036 0.16061 Eigenvalues --- 0.17635 0.20142 0.21966 0.22011 0.22781 Eigenvalues --- 0.24530 0.25497 0.27139 0.33660 0.33686 Eigenvalues --- 0.33688 0.33790 0.34409 0.35390 0.37408 Eigenvalues --- 0.37543 0.38656 0.39500 0.40687 0.41776 Eigenvalues --- 0.43507 0.45095 0.45897 0.48552 0.51333 Eigenvalues --- 0.56809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.71026960D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23466 -0.43201 0.15755 0.05953 -0.01972 Iteration 1 RMS(Cart)= 0.00016578 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63719 0.00001 0.00003 -0.00001 0.00002 2.63721 R2 2.64476 -0.00002 0.00004 -0.00012 -0.00008 2.64468 R3 2.05841 0.00000 0.00001 -0.00001 0.00000 2.05840 R4 2.65595 -0.00001 -0.00001 -0.00002 -0.00003 2.65592 R5 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R6 2.66172 0.00000 0.00005 -0.00005 0.00000 2.66173 R7 2.80361 -0.00001 0.00001 -0.00001 0.00000 2.80361 R8 2.64726 -0.00002 0.00000 -0.00007 -0.00006 2.64720 R9 2.83885 0.00000 0.00003 0.00001 0.00004 2.83889 R10 2.63819 0.00001 0.00003 -0.00001 0.00003 2.63821 R11 2.05887 0.00000 0.00000 -0.00002 -0.00002 2.05886 R12 2.05685 0.00000 0.00001 -0.00002 -0.00001 2.05684 R13 3.17348 -0.00004 -0.00006 -0.00015 -0.00021 3.17327 R14 2.70749 0.00001 -0.00003 0.00007 0.00004 2.70754 R15 2.76836 0.00000 -0.00002 0.00005 0.00003 2.76839 R16 3.48025 -0.00006 -0.00019 -0.00009 -0.00028 3.47997 R17 2.09524 0.00000 -0.00002 0.00002 0.00001 2.09524 R18 2.09213 -0.00002 -0.00004 -0.00003 -0.00007 2.09206 R19 2.10313 -0.00001 -0.00002 0.00000 -0.00003 2.10310 R20 2.08971 0.00003 0.00010 0.00004 0.00014 2.08985 A1 2.09815 0.00000 0.00001 -0.00002 -0.00001 2.09815 A2 2.09225 0.00000 -0.00001 0.00002 0.00001 2.09226 A3 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A4 2.09959 0.00000 -0.00001 0.00002 0.00002 2.09960 A5 2.08991 0.00000 0.00001 -0.00003 -0.00002 2.08988 A6 2.09366 0.00000 0.00000 0.00001 0.00001 2.09367 A7 2.08228 -0.00001 -0.00001 -0.00001 -0.00002 2.08226 A8 2.09656 0.00000 0.00002 0.00000 0.00002 2.09658 A9 2.10392 0.00000 -0.00002 0.00001 0.00000 2.10392 A10 2.09509 0.00000 0.00002 -0.00002 0.00001 2.09509 A11 2.08058 0.00000 -0.00001 0.00001 0.00001 2.08059 A12 2.10685 0.00000 -0.00002 0.00000 -0.00002 2.10683 A13 2.09843 0.00000 -0.00002 0.00003 0.00001 2.09844 A14 2.09332 0.00000 0.00002 -0.00001 0.00001 2.09333 A15 2.09143 0.00000 0.00000 -0.00001 -0.00001 2.09142 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09528 0.00000 0.00000 -0.00002 -0.00001 2.09527 A18 2.09524 0.00000 0.00000 0.00002 0.00001 2.09525 A19 2.08382 0.00002 0.00011 0.00010 0.00022 2.08404 A20 1.91180 0.00000 0.00007 0.00007 0.00014 1.91194 A21 1.77665 0.00000 -0.00001 -0.00008 -0.00007 1.77658 A22 1.80183 0.00001 0.00000 0.00004 0.00004 1.80187 A23 1.90122 -0.00002 -0.00001 -0.00008 -0.00008 1.90114 A24 1.97777 0.00001 -0.00003 0.00009 0.00006 1.97784 A25 1.96475 0.00000 -0.00004 -0.00001 -0.00005 1.96470 A26 1.79475 0.00001 -0.00002 -0.00001 -0.00004 1.79471 A27 1.91510 0.00001 0.00001 0.00010 0.00011 1.91522 A28 1.90229 -0.00001 0.00009 -0.00009 -0.00001 1.90228 A29 1.98108 0.00000 0.00000 0.00005 0.00006 1.98114 A30 1.91834 -0.00001 0.00005 -0.00009 -0.00004 1.91830 A31 1.96166 0.00001 -0.00002 0.00007 0.00004 1.96170 A32 1.89494 0.00001 0.00008 0.00007 0.00015 1.89509 A33 1.87162 0.00000 0.00003 0.00004 0.00007 1.87169 A34 1.82878 -0.00001 -0.00015 -0.00015 -0.00030 1.82848 D1 0.00447 0.00000 0.00000 -0.00007 -0.00007 0.00441 D2 3.13740 0.00000 -0.00003 -0.00006 -0.00009 3.13731 D3 -3.13564 0.00000 0.00000 -0.00006 -0.00006 -3.13570 D4 -0.00271 0.00000 -0.00003 -0.00005 -0.00008 -0.00279 D5 0.01067 0.00000 0.00001 0.00005 0.00006 0.01073 D6 -3.13684 0.00000 0.00002 0.00003 0.00006 -3.13678 D7 -3.13241 0.00000 0.00001 0.00005 0.00006 -3.13235 D8 0.00327 0.00000 0.00002 0.00003 0.00005 0.00332 D9 -0.01686 0.00000 -0.00002 0.00003 0.00001 -0.01685 D10 3.09399 0.00000 0.00002 -0.00011 -0.00009 3.09390 D11 3.13342 0.00000 0.00001 0.00002 0.00003 3.13345 D12 -0.03891 0.00000 0.00005 -0.00012 -0.00007 -0.03898 D13 0.01426 0.00000 0.00003 0.00002 0.00004 0.01430 D14 -3.08852 0.00000 0.00005 0.00005 0.00011 -3.08841 D15 -3.09646 -0.00001 -0.00001 0.00016 0.00015 -3.09631 D16 0.08394 0.00000 0.00001 0.00020 0.00021 0.08415 D17 2.46513 -0.00001 -0.00009 0.00009 -0.00001 2.46512 D18 -1.69223 0.00001 0.00004 0.00015 0.00020 -1.69203 D19 0.33724 -0.00001 -0.00012 -0.00005 -0.00017 0.33707 D20 -0.70759 -0.00001 -0.00006 -0.00006 -0.00012 -0.70770 D21 1.41824 0.00001 0.00008 0.00001 0.00009 1.41833 D22 -2.83547 -0.00001 -0.00008 -0.00020 -0.00028 -2.83575 D23 0.00072 0.00000 -0.00001 -0.00003 -0.00005 0.00067 D24 -3.13868 0.00000 -0.00003 -0.00001 -0.00004 -3.13872 D25 3.10291 0.00000 -0.00004 -0.00007 -0.00011 3.10280 D26 -0.03649 0.00000 -0.00006 -0.00005 -0.00011 -0.03660 D27 0.84078 -0.00001 -0.00013 -0.00025 -0.00037 0.84040 D28 2.82693 -0.00001 -0.00017 -0.00026 -0.00043 2.82650 D29 -1.28748 -0.00001 -0.00011 -0.00032 -0.00043 -1.28791 D30 -2.26174 -0.00001 -0.00010 -0.00021 -0.00031 -2.26205 D31 -0.27558 -0.00001 -0.00015 -0.00022 -0.00037 -0.27595 D32 1.89320 -0.00001 -0.00009 -0.00028 -0.00037 1.89283 D33 -0.01324 0.00000 0.00000 0.00000 -0.00001 -0.01325 D34 3.13426 0.00000 -0.00002 0.00002 0.00000 3.13427 D35 3.12616 0.00000 0.00001 -0.00002 -0.00001 3.12615 D36 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D37 -1.43385 0.00001 -0.00018 0.00021 0.00003 -1.43383 D38 0.46512 0.00001 -0.00016 0.00025 0.00009 0.46520 D39 -1.10354 0.00000 0.00018 -0.00009 0.00009 -1.10345 D40 3.07678 -0.00001 0.00023 -0.00015 0.00007 3.07686 D41 1.05453 -0.00001 0.00013 -0.00008 0.00005 1.05458 D42 0.41609 0.00000 0.00013 -0.00016 -0.00002 0.41607 D43 -1.72273 0.00000 0.00001 -0.00013 -0.00012 -1.72284 D44 2.59333 0.00001 0.00013 -0.00001 0.00013 2.59345 D45 2.39850 0.00000 0.00021 -0.00009 0.00012 2.39862 D46 0.25968 0.00000 0.00009 -0.00006 0.00003 0.25971 D47 -1.70745 0.00001 0.00021 0.00006 0.00027 -1.70718 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000753 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-3.752725D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -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) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -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) 1.6793 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4327 -DE/DX = 0.0 ! ! R15 R(12,13) 1.465 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8417 -DE/DX = -0.0001 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1071 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1058 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2154 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.877 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9076 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2974 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7429 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9578 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3061 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.1243 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.5459 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0396 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.2087 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.7138 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2314 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9385 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.83 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9004 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0506 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0482 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.394 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.5379 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.7944 -DE/DX = 0.0 ! ! A22 A(13,12,17) 103.2374 -DE/DX = 0.0 ! ! A23 A(4,14,11) 108.932 -DE/DX = 0.0 ! ! A24 A(4,14,15) 113.3181 -DE/DX = 0.0 ! ! A25 A(4,14,16) 112.5719 -DE/DX = 0.0 ! ! A26 A(11,14,15) 102.8315 -DE/DX = 0.0 ! ! A27 A(11,14,16) 109.7272 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9931 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.5076 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.9128 -DE/DX = 0.0 ! ! A31 A(3,17,19) 112.3948 -DE/DX = 0.0 ! ! A32 A(12,17,18) 108.5718 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.2359 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7814 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2564 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.7596 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6587 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1554 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6113 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7276 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4737 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.1874 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9662 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 177.2728 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5317 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -2.2294 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8171 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -176.9591 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -177.4143 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 4.8095 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 141.2414 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -96.9575 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 19.3226 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -40.5417 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 81.2594 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -162.4605 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0412 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.833 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 177.7835 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -2.0907 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) 48.1729 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 161.971 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -73.767 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) -129.5879 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -15.7898 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 108.4722 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7588 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5801 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.1155 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.5455 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) -82.1538 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 26.6493 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) -63.2281 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 176.2867 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 60.4201 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 23.8403 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -98.7049 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 148.5868 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) 137.424 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 14.8788 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) -97.8295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379974 -4.123806 -0.452570 2 6 0 0.013697 -4.133459 -0.381004 3 6 0 0.723978 -2.930828 -0.224413 4 6 0 0.015658 -1.715006 -0.161173 5 6 0 -1.383165 -1.713581 -0.236873 6 6 0 -2.080895 -2.914959 -0.374243 7 1 0 -1.923846 -5.060440 -0.568380 8 1 0 0.550794 -5.078300 -0.438795 9 1 0 -1.929250 -0.771948 -0.190526 10 1 0 -3.168100 -2.910964 -0.425902 11 8 0 1.815037 -0.422112 -1.053825 12 16 0 3.039149 -1.568775 -0.970938 13 8 0 4.058397 -1.129093 -0.014959 14 6 0 0.780065 -0.425496 -0.063081 15 1 0 0.176572 0.464177 -0.334386 16 1 0 1.222201 -0.268808 0.939742 17 6 0 2.201170 -2.950846 -0.088091 18 1 0 2.483190 -2.907027 0.987617 19 1 0 2.645680 -3.893364 -0.458130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395541 0.000000 3 C 2.429376 1.405468 0.000000 4 C 2.799111 2.428424 1.408524 0.000000 5 C 2.419860 2.797822 2.433495 1.400871 0.000000 6 C 1.399549 2.423242 2.808916 2.425040 1.396068 7 H 1.089262 2.156033 3.415338 3.888370 3.406421 8 H 2.153860 1.088365 2.165084 3.416898 3.886169 9 H 3.406659 3.887297 3.420750 2.161686 1.089509 10 H 2.160808 3.408862 3.897340 3.411262 2.157649 11 O 4.926677 4.179905 2.858670 2.388758 3.544545 12 S 5.130842 4.009861 2.787922 3.133465 4.485163 13 O 6.223801 5.051713 3.795849 4.087593 5.477360 14 C 4.300577 3.799655 2.511147 1.502256 2.523673 15 H 4.846276 4.600755 3.440611 2.191970 2.680469 16 H 4.854983 4.259152 2.947852 2.181570 3.203080 17 C 3.785931 2.503878 1.483604 2.511793 3.794788 18 H 4.298689 3.078255 2.136448 2.971422 4.227575 19 H 4.032248 2.644036 2.161953 3.427892 4.586066 6 7 8 9 10 6 C 0.000000 7 H 2.159964 0.000000 8 H 3.407345 2.478095 0.000000 9 H 2.156210 4.305110 4.975633 0.000000 10 H 1.088439 2.487713 4.304379 2.483051 0.000000 11 O 4.674869 5.977373 4.863811 3.858413 5.605383 12 S 5.327580 6.081538 4.334957 5.092050 6.374047 13 O 6.403851 7.179763 5.298977 6.000858 7.454274 14 C 3.805172 5.389728 4.673576 2.734347 4.679443 15 H 4.064025 5.915057 5.556077 2.446055 4.752555 16 H 4.431604 5.927207 5.048006 3.385602 5.302897 17 C 4.291765 4.657985 2.715289 4.671024 5.380034 18 H 4.762940 5.145900 3.237782 5.041450 5.825387 19 H 4.827507 4.717498 2.406864 5.544803 5.896285 11 12 13 14 15 11 O 0.000000 12 S 1.679333 0.000000 13 O 2.571329 1.464952 0.000000 14 C 1.432743 2.689750 3.353331 0.000000 15 H 1.996914 3.568255 4.208220 1.108751 0.000000 16 H 2.085489 2.939713 3.113768 1.107109 1.803888 17 C 2.734271 1.841670 2.602580 2.897854 3.977693 18 H 3.284618 2.436380 2.578271 3.187883 4.293390 19 H 3.618620 2.412779 3.135819 3.957612 5.009987 16 17 18 19 16 H 0.000000 17 C 3.034493 0.000000 18 H 2.924480 1.112926 0.000000 19 H 4.137359 1.105829 1.757682 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 2.998115 -0.931056 0.162261 2 6 0 1.725147 -1.489844 0.040432 3 6 0 0.605437 -0.665303 -0.163826 4 6 0 0.779308 0.731168 -0.223649 5 6 0 2.060081 1.284438 -0.097352 6 6 0 3.168552 0.456048 0.087223 7 1 0 3.861869 -1.576914 0.314863 8 1 0 1.601939 -2.569781 0.096045 9 1 0 2.192342 2.365002 -0.141146 10 1 0 4.163158 0.888700 0.178161 11 8 0 -1.418509 1.211749 0.579351 12 16 0 -2.087310 -0.325000 0.473211 13 8 0 -3.157688 -0.325465 -0.526977 14 6 0 -0.426705 1.614343 -0.373012 15 1 0 -0.234132 2.670620 -0.096382 16 1 0 -0.853770 1.581353 -1.393902 17 6 0 -0.737512 -1.266726 -0.353193 18 1 0 -0.970129 -1.340463 -1.439036 19 1 0 -0.789278 -2.307207 0.017722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253217 0.6885778 0.5673055 ********************************************************************** 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 -0.98287 Alpha occ. eigenvalues -- -0.91671 -0.86999 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62090 -0.60933 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47524 -0.46836 -0.45469 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39928 -0.36566 -0.35816 -0.32693 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01078 0.03003 0.04470 Alpha virt. eigenvalues -- 0.08388 0.11190 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16925 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19570 0.19952 0.20469 0.20763 Alpha virt. eigenvalues -- 0.20972 0.21361 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22955 0.23357 0.26545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111152 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207554 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904352 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100484 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125056 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166744 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 0.854124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846407 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851092 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849138 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558766 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779785 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 6.703518 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020762 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845422 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861589 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611797 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790864 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 0.811395 Mulliken charges: 1 1 C -0.111152 2 C -0.207554 3 C 0.095648 4 C -0.100484 5 C -0.125056 6 C -0.166744 7 H 0.145876 8 H 0.153593 9 H 0.148908 10 H 0.150862 11 O -0.558766 12 S 1.220215 13 O -0.703518 14 C -0.020762 15 H 0.154578 16 H 0.138411 17 C -0.611797 18 H 0.209136 19 H 0.188605 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034723 2 C -0.053961 3 C 0.095648 4 C -0.100484 5 C 0.023853 6 C -0.015881 11 O -0.558766 12 S 1.220215 13 O -0.703518 14 C 0.272228 17 C -0.214056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9712 Y= -0.9226 Z= 0.8333 Tot= 4.1613 N-N= 3.410983244289D+02 E-N=-6.104144097070D+02 KE=-3.436831560592D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RPM6|ZDO|C8H8O2S1|SL7514|27-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.3799740958,-4.1238064682,-0.452569606|C,0.0136 971748,-4.1334585141,-0.3810038787|C,0.7239778135,-2.9308281064,-0.224 4125016|C,0.0156580296,-1.7150061316,-0.1611730032|C,-1.3831649579,-1. 7135806676,-0.2368728919|C,-2.0808948526,-2.9149585519,-0.374243335|H, -1.923845918,-5.060440413,-0.5683799507|H,0.550793934,-5.0783001434,-0 .4387950896|H,-1.9292500506,-0.7719477736,-0.1905259462|H,-3.168099540 7,-2.9109643745,-0.4259023188|O,1.8150367276,-0.4221118703,-1.05382498 92|S,3.0391493146,-1.5687750385,-0.9709383755|O,4.0583974292,-1.129093 3018,-0.0149586795|C,0.7800645062,-0.4254964756,-0.06308063|H,0.176571 6884,0.4641766333,-0.3343862524|H,1.2222014351,-0.2688084622,0.9397419 414|C,2.2011700696,-2.950846127,-0.0880914832|H,2.4831904909,-2.907027 1897,0.9876167908|H,2.6456801824,-3.893363904,-0.4581296106||Version=E M64W-G09RevD.01|State=1-A|HF=-0.0789677|RMSD=4.763e-009|RMSF=2.151e-00 5|Dipole=-1.3033059,-0.9552031,-0.2633306|PG=C01 [X(C8H8O2S1)]||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 27 22:28:01 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3799740958,-4.1238064682,-0.452569606 C,0,0.0136971748,-4.1334585141,-0.3810038787 C,0,0.7239778135,-2.9308281064,-0.2244125016 C,0,0.0156580296,-1.7150061316,-0.1611730032 C,0,-1.3831649579,-1.7135806676,-0.2368728919 C,0,-2.0808948526,-2.9149585519,-0.374243335 H,0,-1.923845918,-5.060440413,-0.5683799507 H,0,0.550793934,-5.0783001434,-0.4387950896 H,0,-1.9292500506,-0.7719477736,-0.1905259462 H,0,-3.1680995407,-2.9109643745,-0.4259023188 O,0,1.8150367276,-0.4221118703,-1.0538249892 S,0,3.0391493146,-1.5687750385,-0.9709383755 O,0,4.0583974292,-1.1290933018,-0.0149586795 C,0,0.7800645062,-0.4254964756,-0.06308063 H,0,0.1765716884,0.4641766333,-0.3343862524 H,0,1.2222014351,-0.2688084622,0.9397419414 C,0,2.2011700696,-2.950846127,-0.0880914832 H,0,2.4831904909,-2.9070271897,0.9876167908 H,0,2.6456801824,-3.893363904,-0.4581296106 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 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) 1.4055 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4009 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) 1.6793 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4327 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.465 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.8417 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1088 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1071 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1129 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1058 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2154 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.877 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9076 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2974 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7429 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9578 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3061 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.1243 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 120.5459 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0396 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 119.2087 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.7138 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2314 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9385 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.83 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9004 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0506 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0482 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 119.394 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.5379 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 101.7944 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 103.2374 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 108.932 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 113.3181 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 112.5719 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 102.8315 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 109.7272 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.9931 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 113.5076 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.9128 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 112.3948 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 108.5718 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 107.2359 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 104.7814 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2564 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.7596 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.6587 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1554 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6113 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7276 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4737 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.1874 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9662 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 177.2728 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5317 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -2.2294 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8171 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -176.9591 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -177.4143 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 4.8095 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 141.2414 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -96.9575 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 19.3226 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -40.5417 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 81.2594 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -162.4605 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0412 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.833 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 177.7835 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -2.0907 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) 48.1729 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 161.971 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -73.767 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) -129.5879 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -15.7898 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 108.4722 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7588 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.5801 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.1155 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.5455 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) -82.1538 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) 26.6493 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) -63.2281 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) 176.2867 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 60.4201 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) 23.8403 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) -98.7049 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) 148.5868 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,3) 137.424 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 14.8788 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) -97.8295 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379974 -4.123806 -0.452570 2 6 0 0.013697 -4.133459 -0.381004 3 6 0 0.723978 -2.930828 -0.224413 4 6 0 0.015658 -1.715006 -0.161173 5 6 0 -1.383165 -1.713581 -0.236873 6 6 0 -2.080895 -2.914959 -0.374243 7 1 0 -1.923846 -5.060440 -0.568380 8 1 0 0.550794 -5.078300 -0.438795 9 1 0 -1.929250 -0.771948 -0.190526 10 1 0 -3.168100 -2.910964 -0.425902 11 8 0 1.815037 -0.422112 -1.053825 12 16 0 3.039149 -1.568775 -0.970938 13 8 0 4.058397 -1.129093 -0.014959 14 6 0 0.780065 -0.425496 -0.063081 15 1 0 0.176572 0.464177 -0.334386 16 1 0 1.222201 -0.268808 0.939742 17 6 0 2.201170 -2.950846 -0.088091 18 1 0 2.483190 -2.907027 0.987617 19 1 0 2.645680 -3.893364 -0.458130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395541 0.000000 3 C 2.429376 1.405468 0.000000 4 C 2.799111 2.428424 1.408524 0.000000 5 C 2.419860 2.797822 2.433495 1.400871 0.000000 6 C 1.399549 2.423242 2.808916 2.425040 1.396068 7 H 1.089262 2.156033 3.415338 3.888370 3.406421 8 H 2.153860 1.088365 2.165084 3.416898 3.886169 9 H 3.406659 3.887297 3.420750 2.161686 1.089509 10 H 2.160808 3.408862 3.897340 3.411262 2.157649 11 O 4.926677 4.179905 2.858670 2.388758 3.544545 12 S 5.130842 4.009861 2.787922 3.133465 4.485163 13 O 6.223801 5.051713 3.795849 4.087593 5.477360 14 C 4.300577 3.799655 2.511147 1.502256 2.523673 15 H 4.846276 4.600755 3.440611 2.191970 2.680469 16 H 4.854983 4.259152 2.947852 2.181570 3.203080 17 C 3.785931 2.503878 1.483604 2.511793 3.794788 18 H 4.298689 3.078255 2.136448 2.971422 4.227575 19 H 4.032248 2.644036 2.161953 3.427892 4.586066 6 7 8 9 10 6 C 0.000000 7 H 2.159964 0.000000 8 H 3.407345 2.478095 0.000000 9 H 2.156210 4.305110 4.975633 0.000000 10 H 1.088439 2.487713 4.304379 2.483051 0.000000 11 O 4.674869 5.977373 4.863811 3.858413 5.605383 12 S 5.327580 6.081538 4.334957 5.092050 6.374047 13 O 6.403851 7.179763 5.298977 6.000858 7.454274 14 C 3.805172 5.389728 4.673576 2.734347 4.679443 15 H 4.064025 5.915057 5.556077 2.446055 4.752555 16 H 4.431604 5.927207 5.048006 3.385602 5.302897 17 C 4.291765 4.657985 2.715289 4.671024 5.380034 18 H 4.762940 5.145900 3.237782 5.041450 5.825387 19 H 4.827507 4.717498 2.406864 5.544803 5.896285 11 12 13 14 15 11 O 0.000000 12 S 1.679333 0.000000 13 O 2.571329 1.464952 0.000000 14 C 1.432743 2.689750 3.353331 0.000000 15 H 1.996914 3.568255 4.208220 1.108751 0.000000 16 H 2.085489 2.939713 3.113768 1.107109 1.803888 17 C 2.734271 1.841670 2.602580 2.897854 3.977693 18 H 3.284618 2.436380 2.578271 3.187883 4.293390 19 H 3.618620 2.412779 3.135819 3.957612 5.009987 16 17 18 19 16 H 0.000000 17 C 3.034493 0.000000 18 H 2.924480 1.112926 0.000000 19 H 4.137359 1.105829 1.757682 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 2.998115 -0.931056 0.162261 2 6 0 1.725147 -1.489844 0.040432 3 6 0 0.605437 -0.665303 -0.163826 4 6 0 0.779308 0.731168 -0.223649 5 6 0 2.060081 1.284438 -0.097352 6 6 0 3.168552 0.456048 0.087223 7 1 0 3.861869 -1.576914 0.314863 8 1 0 1.601939 -2.569781 0.096045 9 1 0 2.192342 2.365002 -0.141146 10 1 0 4.163158 0.888700 0.178161 11 8 0 -1.418509 1.211749 0.579351 12 16 0 -2.087310 -0.325000 0.473211 13 8 0 -3.157688 -0.325465 -0.526977 14 6 0 -0.426705 1.614343 -0.373012 15 1 0 -0.234132 2.670620 -0.096382 16 1 0 -0.853770 1.581353 -1.393902 17 6 0 -0.737512 -1.266726 -0.353193 18 1 0 -0.970129 -1.340463 -1.439036 19 1 0 -0.789278 -2.307207 0.017722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253217 0.6885778 0.5673055 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 341.0983244289 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\XylyleneSO2 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677244570E-01 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -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=3.09D+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=8.90D-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=4.15D-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=1.71D-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 94.49 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 -0.98287 Alpha occ. eigenvalues -- -0.91671 -0.86999 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62090 -0.60933 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47524 -0.46836 -0.45469 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39928 -0.36566 -0.35816 -0.32693 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01078 0.03003 0.04470 Alpha virt. eigenvalues -- 0.08388 0.11190 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16925 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19570 0.19952 0.20469 0.20763 Alpha virt. eigenvalues -- 0.20972 0.21361 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22955 0.23357 0.26545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111152 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207554 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100484 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125056 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166744 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 0.854124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846407 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851092 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849138 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558766 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779785 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 6.703518 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020762 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845422 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861589 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611797 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790864 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 0.811395 Mulliken charges: 1 1 C -0.111152 2 C -0.207554 3 C 0.095649 4 C -0.100484 5 C -0.125056 6 C -0.166744 7 H 0.145876 8 H 0.153593 9 H 0.148908 10 H 0.150862 11 O -0.558766 12 S 1.220215 13 O -0.703518 14 C -0.020762 15 H 0.154578 16 H 0.138411 17 C -0.611797 18 H 0.209136 19 H 0.188605 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034723 2 C -0.053961 3 C 0.095649 4 C -0.100484 5 C 0.023853 6 C -0.015881 11 O -0.558766 12 S 1.220215 13 O -0.703518 14 C 0.272228 17 C -0.214056 APT charges: 1 1 C -0.104336 2 C -0.271638 3 C 0.210309 4 C -0.146107 5 C -0.105616 6 C -0.263764 7 H 0.181977 8 H 0.180925 9 H 0.173432 10 H 0.194154 11 O -0.760351 12 S 1.587406 13 O -0.817081 14 C 0.101600 15 H 0.129606 16 H 0.108371 17 C -0.820686 18 H 0.207770 19 H 0.214004 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077641 2 C -0.090713 3 C 0.210309 4 C -0.146107 5 C 0.067816 6 C -0.069610 11 O -0.760351 12 S 1.587406 13 O -0.817081 14 C 0.339577 17 C -0.398912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9712 Y= -0.9226 Z= 0.8333 Tot= 4.1613 N-N= 3.410983244289D+02 E-N=-6.104144097029D+02 KE=-3.436831560569D+01 Exact polarizability: 142.023 3.478 102.863 8.204 0.313 38.574 Approx polarizability: 106.392 5.820 95.505 10.286 0.291 30.852 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 --- -0.5355 -0.2138 -0.0381 1.6207 2.0939 3.0522 Low frequencies --- 46.1716 115.7306 147.1432 Diagonal vibrational polarizability: 36.7686955 35.3666440 54.1592523 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 -- 46.1715 115.7306 147.1432 Red. masses -- 5.4271 4.9223 3.6127 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5095 3.4691 5.3358 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 -- 236.6714 270.8067 296.5525 Red. masses -- 3.9019 4.8833 5.1555 Frc consts -- 0.1288 0.2110 0.2671 IR Inten -- 13.4605 3.1931 19.9360 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 0.13 -0.10 7 8 9 A A A Frequencies -- 341.1226 351.3896 431.1487 Red. masses -- 3.8834 4.5225 3.4616 Frc consts -- 0.2662 0.3290 0.3791 IR Inten -- 7.6223 13.0923 39.3425 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 -0.17 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 -0.03 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 0.02 17 6 -0.03 0.08 -0.10 -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 -0.37 -0.11 -0.05 0.15 0.09 0.06 0.27 10 11 12 A A A Frequencies -- 445.6565 468.6121 558.2953 Red. masses -- 3.0403 3.5934 4.0367 Frc consts -- 0.3558 0.4649 0.7413 IR Inten -- 10.0072 0.2458 5.8514 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 0.02 -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 -- 578.4839 643.3603 692.1734 Red. masses -- 5.4930 7.7142 4.5229 Frc consts -- 1.0830 1.8813 1.2767 IR Inten -- 5.6391 72.2725 23.6461 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 0.01 -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 0.00 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 -0.04 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 -- 742.6583 798.4118 831.0136 Red. masses -- 4.7995 1.2224 5.2336 Frc consts -- 1.5596 0.4591 2.1295 IR Inten -- 26.7255 49.9602 8.1478 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 0.15 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 0.15 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 -- 862.7586 881.2829 902.3681 Red. masses -- 1.7939 2.9523 1.4695 Frc consts -- 0.7867 1.3510 0.7050 IR Inten -- 82.7925 5.0304 11.6973 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 -- 949.1478 971.6107 984.8645 Red. masses -- 1.5610 1.7183 1.7034 Frc consts -- 0.8286 0.9557 0.9735 IR Inten -- 8.7877 6.7398 0.6979 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 -0.10 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 -0.24 0.24 -0.21 0.34 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 0.00 -0.01 -0.02 0.04 -0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1943 1068.0128 1084.7243 Red. masses -- 1.8448 6.4844 2.4108 Frc consts -- 1.1942 4.3578 1.6713 IR Inten -- 78.8091 151.3136 78.6053 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 0.05 0.12 -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 0.08 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 0.13 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 0.09 -0.11 -0.03 -0.59 -0.06 0.11 19 1 -0.60 0.03 0.04 -0.20 0.03 0.10 0.52 -0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0282 1131.5205 1150.4933 Red. masses -- 2.5054 1.3019 1.4230 Frc consts -- 1.7992 0.9821 1.1098 IR Inten -- 7.1183 20.6168 8.4039 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 0.08 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 0.00 -0.01 -0.01 -0.03 -0.01 -0.03 31 32 33 A A A Frequencies -- 1156.8653 1199.9447 1236.7769 Red. masses -- 1.4207 1.1321 1.2291 Frc consts -- 1.1202 0.9604 1.1077 IR Inten -- 9.1128 54.8016 25.7935 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 0.35 -0.19 -0.56 0.26 0.07 0.26 34 35 36 A A A Frequencies -- 1245.9571 1265.2154 1268.6559 Red. masses -- 1.2915 1.2156 1.1294 Frc consts -- 1.1813 1.1465 1.0710 IR Inten -- 29.9472 18.2749 26.2718 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 0.00 0.00 8 1 0.07 -0.01 0.01 0.17 0.00 0.03 -0.01 0.02 0.00 9 1 0.28 -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 -0.45 0.17 -0.48 16 1 0.27 -0.11 -0.10 -0.50 -0.27 0.21 -0.06 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 -0.27 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 -- 1272.8903 1294.1393 1354.0917 Red. masses -- 1.8477 1.5704 4.1440 Frc consts -- 1.7638 1.5496 4.4768 IR Inten -- 24.3732 39.5711 5.3190 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 -0.23 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 0.15 0.02 -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 0.16 -0.05 0.03 40 41 42 A A A Frequencies -- 1490.1752 1532.2936 1638.7775 Red. masses -- 4.9349 5.0433 10.4068 Frc consts -- 6.4566 6.9767 16.4668 IR Inten -- 14.7491 38.8404 4.0285 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 -0.02 -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 -- 1649.8957 2653.0398 2655.2677 Red. masses -- 10.9553 1.0843 1.0856 Frc consts -- 17.5707 4.4965 4.5095 IR Inten -- 16.7878 63.2236 92.2492 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 -0.07 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 -0.24 -0.04 0.08 0.51 0.09 16 1 0.02 -0.07 -0.02 -0.14 0.01 -0.33 0.28 -0.01 0.67 17 6 -0.03 -0.01 -0.01 -0.01 0.03 -0.07 0.00 0.02 -0.03 18 1 -0.04 -0.02 0.03 0.16 0.08 0.70 0.08 0.04 0.34 19 1 0.00 0.00 -0.02 -0.04 -0.50 0.15 -0.02 -0.25 0.07 46 47 48 A A A Frequencies -- 2719.9199 2734.3202 2747.4097 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5587 4.6266 4.7569 IR Inten -- 60.4880 89.7034 14.1405 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 -0.22 -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 0.03 0.12 0.03 0.57 0.01 0.00 0.03 19 1 0.00 0.06 -0.02 0.04 0.75 -0.27 0.00 0.05 -0.02 49 50 51 A A A Frequencies -- 2752.0742 2757.7794 2766.7447 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7275 213.1427 135.9129 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 -0.49 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 0.24 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 -- 744.124472620.969073181.25124 X 0.99998 -0.00026 0.00617 Y 0.00031 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) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42532 0.68858 0.56731 Zero-point vibrational energy 356048.4 (Joules/Mol) 85.09761 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.43 166.51 211.71 340.52 389.63 (Kelvin) 426.67 490.80 505.57 620.33 641.20 674.23 803.26 832.31 925.65 995.88 1068.52 1148.74 1195.64 1241.32 1267.97 1298.30 1365.61 1397.93 1417.00 1508.12 1536.63 1560.67 1588.45 1628.00 1655.30 1664.47 1726.45 1779.44 1792.65 1820.36 1825.31 1831.40 1861.98 1948.23 2144.03 2204.63 2357.83 2373.83 3817.13 3820.33 3913.35 3934.07 3952.90 3959.62 3967.82 3980.72 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100424 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= 0.021456 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.807 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.335 Vibration 1 0.595 1.979 4.975 Vibration 2 0.608 1.936 3.170 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.674 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 0.643420D-46 -46.191506 -106.359872 Total V=0 0.153250D+17 16.185399 37.268259 Vib (Bot) 0.842910D-60 -60.074219 -138.326001 Vib (Bot) 1 0.447888D+01 0.651170 1.499374 Vib (Bot) 2 0.176752D+01 0.247364 0.569577 Vib (Bot) 3 0.137916D+01 0.139616 0.321478 Vib (Bot) 4 0.829743D+00 -0.081056 -0.186639 Vib (Bot) 5 0.713358D+00 -0.146693 -0.337773 Vib (Bot) 6 0.642531D+00 -0.192106 -0.442340 Vib (Bot) 7 0.543949D+00 -0.264442 -0.608900 Vib (Bot) 8 0.524583D+00 -0.280186 -0.645152 Vib (Bot) 9 0.403764D+00 -0.393872 -0.906924 Vib (Bot) 10 0.386150D+00 -0.413244 -0.951529 Vib (Bot) 11 0.360365D+00 -0.443258 -1.020638 Vib (Bot) 12 0.278850D+00 -0.554630 -1.277083 Vib (Bot) 13 0.263816D+00 -0.578698 -1.332502 Vib (V=0) 0.200764D+03 2.302686 5.302130 Vib (V=0) 1 0.500671D+01 0.699552 1.610778 Vib (V=0) 2 0.233688D+01 0.368636 0.848816 Vib (V=0) 3 0.196700D+01 0.293805 0.676510 Vib (V=0) 4 0.146875D+01 0.166947 0.384411 Vib (V=0) 5 0.137114D+01 0.137081 0.315640 Vib (V=0) 6 0.131415D+01 0.118646 0.273193 Vib (V=0) 7 0.123884D+01 0.093014 0.214173 Vib (V=0) 8 0.122470D+01 0.088029 0.202694 Vib (V=0) 9 0.114267D+01 0.057921 0.133368 Vib (V=0) 10 0.113175D+01 0.053752 0.123768 Vib (V=0) 11 0.111633D+01 0.047793 0.110047 Vib (V=0) 12 0.107250D+01 0.030398 0.069993 Vib (V=0) 13 0.106533D+01 0.027485 0.063285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891660D+06 5.950199 13.700840 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017647 0.000012849 0.000000970 2 6 0.000007624 0.000011892 -0.000000658 3 6 0.000009231 -0.000000180 -0.000008288 4 6 -0.000015075 -0.000010786 0.000008097 5 6 0.000022886 0.000013715 0.000006908 6 6 0.000003569 -0.000023867 -0.000001695 7 1 -0.000001109 0.000001198 -0.000002613 8 1 -0.000000278 -0.000001786 0.000001516 9 1 0.000002890 -0.000003695 0.000000785 10 1 0.000000735 -0.000002676 0.000001231 11 8 0.000030476 -0.000072126 -0.000007246 12 16 -0.000049271 0.000000966 0.000024286 13 8 0.000005811 -0.000004071 -0.000001230 14 6 0.000003495 0.000022214 0.000030576 15 1 0.000006906 0.000009875 -0.000000474 16 1 -0.000026614 -0.000000343 -0.000014685 17 6 -0.000005364 0.000090344 -0.000040521 18 1 -0.000005236 -0.000017552 -0.000012763 19 1 0.000026971 -0.000025971 0.000015805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090344 RMS 0.000021512 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055477 RMS 0.000010975 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 0.00681 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03305 0.03746 0.04168 0.04468 Eigenvalues --- 0.06090 0.07068 0.08311 0.08369 0.08941 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11838 Eigenvalues --- 0.14165 0.14526 0.15188 0.15632 0.16196 Eigenvalues --- 0.16384 0.19362 0.21229 0.24579 0.25089 Eigenvalues --- 0.25228 0.25793 0.26356 0.26460 0.27382 Eigenvalues --- 0.27933 0.28122 0.33880 0.38441 0.40298 Eigenvalues --- 0.48163 0.49199 0.52693 0.53109 0.53612 Eigenvalues --- 0.68711 Angle between quadratic step and forces= 61.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046714 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63719 0.00001 0.00000 0.00005 0.00005 2.63724 R2 2.64476 -0.00002 0.00000 -0.00007 -0.00007 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65595 -0.00001 0.00000 -0.00005 -0.00005 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66172 0.00000 0.00000 0.00005 0.00005 2.66178 R7 2.80361 -0.00001 0.00000 -0.00002 -0.00002 2.80359 R8 2.64726 -0.00002 0.00000 -0.00007 -0.00007 2.64719 R9 2.83885 0.00000 0.00000 0.00003 0.00003 2.83888 R10 2.63819 0.00001 0.00000 0.00006 0.00006 2.63825 R11 2.05887 0.00000 0.00000 -0.00002 -0.00002 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.17348 -0.00004 0.00000 -0.00034 -0.00034 3.17314 R14 2.70749 0.00001 0.00000 0.00006 0.00006 2.70755 R15 2.76836 0.00000 0.00000 0.00002 0.00002 2.76838 R16 3.48025 -0.00006 0.00000 -0.00040 -0.00040 3.47985 R17 2.09524 0.00000 0.00000 0.00002 0.00002 2.09525 R18 2.09213 -0.00002 0.00000 -0.00012 -0.00012 2.09201 R19 2.10313 -0.00001 0.00000 0.00001 0.00001 2.10314 R20 2.08971 0.00003 0.00000 0.00013 0.00013 2.08984 A1 2.09815 0.00000 0.00000 -0.00001 -0.00001 2.09815 A2 2.09225 0.00000 0.00000 -0.00001 -0.00001 2.09224 A3 2.09278 0.00000 0.00000 0.00002 0.00002 2.09280 A4 2.09959 0.00000 0.00000 0.00002 0.00002 2.09960 A5 2.08991 0.00000 0.00000 -0.00004 -0.00004 2.08987 A6 2.09366 0.00000 0.00000 0.00002 0.00002 2.09368 A7 2.08228 -0.00001 0.00000 -0.00003 -0.00003 2.08226 A8 2.09656 0.00000 0.00000 0.00004 0.00004 2.09660 A9 2.10392 0.00000 0.00000 -0.00002 -0.00002 2.10391 A10 2.09509 0.00000 0.00000 0.00002 0.00002 2.09510 A11 2.08058 0.00000 0.00000 -0.00001 -0.00001 2.08057 A12 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09332 0.00000 0.00000 0.00002 0.00002 2.09334 A15 2.09143 0.00000 0.00000 -0.00002 -0.00002 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09528 0.00000 0.00000 0.00001 0.00001 2.09528 A18 2.09524 0.00000 0.00000 0.00000 0.00000 2.09523 A19 2.08382 0.00002 0.00000 0.00032 0.00032 2.08414 A20 1.91180 0.00000 0.00000 0.00025 0.00025 1.91205 A21 1.77665 0.00000 0.00000 -0.00019 -0.00019 1.77646 A22 1.80183 0.00001 0.00000 0.00005 0.00005 1.80188 A23 1.90122 -0.00002 0.00000 -0.00017 -0.00017 1.90105 A24 1.97777 0.00001 0.00000 0.00010 0.00010 1.97787 A25 1.96475 0.00000 0.00000 0.00001 0.00001 1.96476 A26 1.79475 0.00001 0.00000 -0.00009 -0.00009 1.79466 A27 1.91510 0.00001 0.00000 0.00020 0.00020 1.91530 A28 1.90229 -0.00001 0.00000 -0.00005 -0.00005 1.90223 A29 1.98108 0.00000 0.00000 0.00009 0.00009 1.98117 A30 1.91834 -0.00001 0.00000 -0.00018 -0.00018 1.91816 A31 1.96166 0.00001 0.00000 0.00019 0.00019 1.96184 A32 1.89494 0.00001 0.00000 0.00017 0.00017 1.89511 A33 1.87162 0.00000 0.00000 0.00018 0.00018 1.87180 A34 1.82878 -0.00001 0.00000 -0.00048 -0.00048 1.82830 D1 0.00447 0.00000 0.00000 -0.00011 -0.00011 0.00436 D2 3.13740 0.00000 0.00000 -0.00016 -0.00016 3.13724 D3 -3.13564 0.00000 0.00000 -0.00010 -0.00010 -3.13574 D4 -0.00271 0.00000 0.00000 -0.00015 -0.00015 -0.00286 D5 0.01067 0.00000 0.00000 0.00020 0.00020 0.01087 D6 -3.13684 0.00000 0.00000 0.00019 0.00019 -3.13665 D7 -3.13241 0.00000 0.00000 0.00019 0.00019 -3.13221 D8 0.00327 0.00000 0.00000 0.00018 0.00018 0.00345 D9 -0.01686 0.00000 0.00000 -0.00014 -0.00014 -0.01700 D10 3.09399 0.00000 0.00000 -0.00043 -0.00043 3.09356 D11 3.13342 0.00000 0.00000 -0.00009 -0.00009 3.13333 D12 -0.03891 0.00000 0.00000 -0.00039 -0.00039 -0.03930 D13 0.01426 0.00000 0.00000 0.00030 0.00030 0.01456 D14 -3.08852 0.00000 0.00000 0.00047 0.00047 -3.08805 D15 -3.09646 -0.00001 0.00000 0.00059 0.00059 -3.09587 D16 0.08394 0.00000 0.00000 0.00076 0.00076 0.08471 D17 2.46513 -0.00001 0.00000 -0.00010 -0.00010 2.46502 D18 -1.69223 0.00001 0.00000 0.00005 0.00005 -1.69218 D19 0.33724 -0.00001 0.00000 -0.00055 -0.00055 0.33669 D20 -0.70759 -0.00001 0.00000 -0.00040 -0.00040 -0.70799 D21 1.41824 0.00001 0.00000 -0.00025 -0.00025 1.41800 D22 -2.83547 -0.00001 0.00000 -0.00085 -0.00085 -2.83632 D23 0.00072 0.00000 0.00000 -0.00021 -0.00021 0.00051 D24 -3.13868 0.00000 0.00000 -0.00019 -0.00019 -3.13886 D25 3.10291 0.00000 0.00000 -0.00038 -0.00038 3.10252 D26 -0.03649 0.00000 0.00000 -0.00036 -0.00036 -0.03685 D27 0.84078 -0.00001 0.00000 -0.00080 -0.00080 0.83997 D28 2.82693 -0.00001 0.00000 -0.00096 -0.00096 2.82597 D29 -1.28748 -0.00001 0.00000 -0.00094 -0.00094 -1.28842 D30 -2.26174 -0.00001 0.00000 -0.00063 -0.00063 -2.26237 D31 -0.27558 -0.00001 0.00000 -0.00079 -0.00079 -0.27637 D32 1.89320 -0.00001 0.00000 -0.00077 -0.00077 1.89243 D33 -0.01324 0.00000 0.00000 -0.00004 -0.00004 -0.01328 D34 3.13426 0.00000 0.00000 -0.00003 -0.00003 3.13424 D35 3.12616 0.00000 0.00000 -0.00007 -0.00007 3.12609 D36 -0.00952 0.00000 0.00000 -0.00005 -0.00005 -0.00957 D37 -1.43385 0.00001 0.00000 0.00050 0.00050 -1.43336 D38 0.46512 0.00001 0.00000 0.00055 0.00055 0.46567 D39 -1.10354 0.00000 0.00000 -0.00016 -0.00016 -1.10369 D40 3.07678 -0.00001 0.00000 -0.00015 -0.00015 3.07664 D41 1.05453 -0.00001 0.00000 -0.00012 -0.00012 1.05440 D42 0.41609 0.00000 0.00000 -0.00022 -0.00022 0.41587 D43 -1.72273 0.00000 0.00000 -0.00017 -0.00017 -1.72290 D44 2.59333 0.00001 0.00000 0.00022 0.00022 2.59354 D45 2.39850 0.00000 0.00000 0.00000 0.00000 2.39850 D46 0.25968 0.00000 0.00000 0.00005 0.00005 0.25973 D47 -1.70745 0.00001 0.00000 0.00043 0.00043 -1.70701 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001882 0.001800 NO RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-8.187465D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RPM6|ZDO|C8H8O2S1|SL7514|27-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-1.3799740958,-4.1238064682,-0.452569606|C,0 .0136971748,-4.1334585141,-0.3810038787|C,0.7239778135,-2.9308281064,- 0.2244125016|C,0.0156580296,-1.7150061316,-0.1611730032|C,-1.383164957 9,-1.7135806676,-0.2368728919|C,-2.0808948526,-2.9149585519,-0.3742433 35|H,-1.923845918,-5.060440413,-0.5683799507|H,0.550793934,-5.07830014 34,-0.4387950896|H,-1.9292500506,-0.7719477736,-0.1905259462|H,-3.1680 995407,-2.9109643745,-0.4259023188|O,1.8150367276,-0.4221118703,-1.053 8249892|S,3.0391493146,-1.5687750385,-0.9709383755|O,4.0583974292,-1.1 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 27 22:28:08 2017.