Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9536. 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 11-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ ejr15_optsymbreak.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- tutorial3_ejr15_optsymbreak --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.97702 -1.13128 0.00047 C -1.65096 -1.55037 0.00051 C -0.58801 -0.61756 -0.00003 C -0.89307 0.75002 -0.00062 C -2.23948 1.16633 -0.00068 C -3.27578 0.23817 -0.00015 H 0.47521 -1.27434 -1.06024 H -3.78256 -1.8638 0.00089 H -1.42481 -2.61605 0.00094 C 0.78354 -1.17828 -0.00031 C 0.13947 1.83613 -0.00125 H -2.47183 2.231 -0.00117 H -4.31158 0.57091 -0.00023 H 0.05266 2.47531 0.90128 S 2.24272 0.00045 0.00236 O 3.29724 -0.97132 -0.00353 O 1.49601 1.38696 0.00115 H 1.219 -2.19662 -0.03293 H 0.05418 2.47285 -0.90563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 estimate D2E/DX2 ! ! R2 R(1,6) 1.4017 estimate D2E/DX2 ! ! R3 R(1,8) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4142 estimate D2E/DX2 ! ! R5 R(2,9) 1.0894 estimate D2E/DX2 ! ! R6 R(3,4) 1.4012 estimate D2E/DX2 ! ! R7 R(3,10) 1.4817 estimate D2E/DX2 ! ! R8 R(4,5) 1.4093 estimate D2E/DX2 ! ! R9 R(4,11) 1.4986 estimate D2E/DX2 ! ! R10 R(5,6) 1.3912 estimate D2E/DX2 ! ! R11 R(5,12) 1.0897 estimate D2E/DX2 ! ! R12 R(6,13) 1.0879 estimate D2E/DX2 ! ! R13 R(7,10) 1.108 estimate D2E/DX2 ! ! R14 R(10,15) 1.8758 estimate D2E/DX2 ! ! R15 R(10,18) 1.108 estimate D2E/DX2 ! ! R16 R(11,14) 1.1093 estimate D2E/DX2 ! ! R17 R(11,17) 1.429 estimate D2E/DX2 ! ! R18 R(11,19) 1.1093 estimate D2E/DX2 ! ! R19 R(15,16) 1.434 estimate D2E/DX2 ! ! R20 R(15,17) 1.5748 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8452 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.1796 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9752 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.1927 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5194 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.2879 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.6938 estimate D2E/DX2 ! ! A8 A(2,3,10) 116.4952 estimate D2E/DX2 ! ! A9 A(4,3,10) 124.811 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.7568 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.8735 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.3698 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.9691 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.4927 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5382 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.5423 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.1156 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.3421 estimate D2E/DX2 ! ! A19 A(3,10,7) 77.0215 estimate D2E/DX2 ! ! A20 A(3,10,15) 118.8326 estimate D2E/DX2 ! ! A21 A(3,10,18) 135.3637 estimate D2E/DX2 ! ! A22 A(7,10,15) 105.8013 estimate D2E/DX2 ! ! A23 A(7,10,18) 90.0874 estimate D2E/DX2 ! ! A24 A(15,10,18) 105.7744 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.3045 estimate D2E/DX2 ! ! A26 A(4,11,17) 115.2307 estimate D2E/DX2 ! ! A27 A(4,11,19) 111.3068 estimate D2E/DX2 ! ! A28 A(14,11,17) 104.7164 estimate D2E/DX2 ! ! A29 A(14,11,19) 109.0591 estimate D2E/DX2 ! ! A30 A(17,11,19) 104.7603 estimate D2E/DX2 ! ! A31 A(10,15,16) 98.4068 estimate D2E/DX2 ! ! A32 A(10,15,17) 100.6265 estimate D2E/DX2 ! ! A33 A(16,15,17) 160.9642 estimate D2E/DX2 ! ! A34 A(11,17,15) 136.6255 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9966 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9994 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0017 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0016 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.9979 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.9999 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0005 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0006 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9834 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.9983 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.0143 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0018 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9991 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.9807 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0165 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 79.0427 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -179.8814 estimate D2E/DX2 ! ! D19 D(2,3,10,18) 2.4099 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -100.9402 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 0.1357 estimate D2E/DX2 ! ! D22 D(4,3,10,18) -177.573 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0014 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9983 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9988 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -0.0008 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -119.1301 estimate D2E/DX2 ! ! D28 D(3,4,11,17) -0.1053 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 118.9788 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 60.8726 estimate D2E/DX2 ! ! D31 D(5,4,11,17) 179.8973 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -61.0186 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0003 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9991 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 180.0 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.0006 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -179.8074 estimate D2E/DX2 ! ! D38 D(3,10,15,17) -0.1176 estimate D2E/DX2 ! ! D39 D(7,10,15,16) -96.16 estimate D2E/DX2 ! ! D40 D(7,10,15,17) 83.5298 estimate D2E/DX2 ! ! D41 D(18,10,15,16) -1.48 estimate D2E/DX2 ! ! D42 D(18,10,15,17) 178.2098 estimate D2E/DX2 ! ! D43 D(4,11,17,15) 0.1096 estimate D2E/DX2 ! ! D44 D(14,11,17,15) 122.7273 estimate D2E/DX2 ! ! D45 D(19,11,17,15) -122.5428 estimate D2E/DX2 ! ! D46 D(10,15,17,11) -0.0019 estimate D2E/DX2 ! ! D47 D(16,15,17,11) 179.0573 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977023 -1.131281 0.000468 2 6 0 -1.650958 -1.550365 0.000513 3 6 0 -0.588005 -0.617561 -0.000034 4 6 0 -0.893070 0.750019 -0.000616 5 6 0 -2.239480 1.166332 -0.000684 6 6 0 -3.275782 0.238171 -0.000152 7 1 0 0.475209 -1.274337 -1.060240 8 1 0 -3.782555 -1.863795 0.000885 9 1 0 -1.424810 -2.616046 0.000940 10 6 0 0.783536 -1.178281 -0.000313 11 6 0 0.139472 1.836134 -0.001249 12 1 0 -2.471828 2.230996 -0.001166 13 1 0 -4.311580 0.570905 -0.000225 14 1 0 0.052660 2.475313 0.901284 15 16 0 2.242718 0.000450 0.002363 16 8 0 3.297241 -0.971322 -0.003526 17 8 0 1.496011 1.386957 0.001150 18 1 0 1.218997 -2.196623 -0.032932 19 1 0 0.054184 2.472852 -0.905626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390712 0.000000 3 C 2.443628 1.414211 0.000000 4 C 2.807517 2.422016 1.401192 0.000000 5 C 2.413089 2.779713 2.430976 1.409304 0.000000 6 C 1.401662 2.416385 2.820713 2.437069 1.391188 7 H 3.614343 2.392065 1.638846 2.663270 3.801192 8 H 1.088788 2.154517 3.429030 3.896299 3.400405 9 H 2.147997 1.089412 2.166607 3.407806 3.869118 10 C 3.760853 2.462764 1.481733 2.555259 3.825681 11 C 4.303266 3.830668 2.559266 1.498596 2.471446 12 H 3.400019 3.869434 3.415123 2.164664 1.089723 13 H 2.162979 3.402748 3.908639 3.423199 2.155953 14 H 4.795620 4.463159 3.284615 2.164363 2.789423 15 S 5.341022 4.191151 2.897402 3.224132 4.631349 16 O 6.276304 4.981966 3.901320 4.530092 5.935053 17 O 5.133182 4.304797 2.891577 2.472529 3.742001 18 H 4.329279 2.942008 2.399953 3.625544 4.824061 19 H 4.795727 4.462608 3.283772 2.164368 2.790485 6 7 8 9 10 6 C 0.000000 7 H 4.181076 0.000000 8 H 2.162194 4.427415 0.000000 9 H 3.401860 2.556630 2.474842 0.000000 10 C 4.299349 1.108033 4.617263 2.635140 0.000000 11 C 3.770603 3.302909 5.391825 4.718992 3.082453 12 H 2.148882 4.700428 4.299456 4.958837 4.713869 13 H 1.087929 5.238501 2.491512 4.300012 5.387008 14 H 4.110464 4.252763 5.860670 5.377311 3.833511 15 S 5.523618 2.424519 6.307085 4.505199 1.875800 16 O 6.683376 3.028585 7.135828 5.000290 2.522212 17 O 4.908128 3.041557 6.199246 4.955323 2.662343 18 H 5.111979 1.568181 5.012728 2.677084 1.108021 19 H 4.111247 3.773936 5.860788 5.376446 3.831751 11 12 13 14 15 11 C 0.000000 12 H 2.640985 0.000000 13 H 4.627383 2.478021 0.000000 14 H 1.109348 2.692052 4.846244 0.000000 15 S 2.791665 5.215582 6.579077 3.424815 0.000000 16 O 4.225319 6.598258 7.763545 4.819261 1.434013 17 O 1.428973 4.056618 5.864645 2.019411 1.574793 18 H 4.174866 5.764287 6.184461 4.905108 2.424124 19 H 1.109316 2.693934 4.847375 1.806912 3.424456 16 17 18 19 16 O 0.000000 17 O 2.967479 0.000000 18 H 2.412742 3.594432 0.000000 19 H 4.815967 2.019969 4.891051 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 2.975706 -1.131970 -0.022333 2 6 0 1.649856 -1.551678 -0.029184 3 6 0 0.586427 -0.619472 -0.018957 4 6 0 0.890794 0.748154 -0.001644 5 6 0 2.236990 1.165101 0.005225 6 6 0 3.273765 0.237525 -0.004968 7 1 0 -0.477888 -1.289376 1.031889 8 1 0 3.781611 -1.864029 -0.030391 9 1 0 1.424253 -2.617390 -0.042633 10 6 0 -0.784826 -1.180833 -0.027236 11 6 0 -0.142302 1.833674 0.010540 12 1 0 2.468794 2.229799 0.018725 13 1 0 4.309392 0.570746 0.000486 14 1 0 -0.054592 2.483618 -0.884184 15 16 0 -2.244605 -0.002875 -0.017837 16 8 0 -3.298639 -0.975169 -0.024979 17 8 0 -1.498607 1.383887 0.000934 18 1 0 -1.219812 -2.199707 -0.007361 19 1 0 -0.058566 2.459599 0.922564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3742445 0.6605139 0.5196888 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 338.2106531801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.128134326365E-01 A.U. after 22 cycles NFock= 21 Conv=0.43D-08 -V/T= 1.0004 ********************************************************************** 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 -- -1.13238 -1.11724 -1.08313 -1.01174 -0.99096 Alpha occ. eigenvalues -- -0.92223 -0.86365 -0.81193 -0.78469 -0.69303 Alpha occ. eigenvalues -- -0.65202 -0.61817 -0.59889 -0.58379 -0.56754 Alpha occ. eigenvalues -- -0.53628 -0.53015 -0.52090 -0.50743 -0.50322 Alpha occ. eigenvalues -- -0.47696 -0.45590 -0.44275 -0.43452 -0.40422 Alpha occ. eigenvalues -- -0.39231 -0.35849 -0.33677 -0.30517 Alpha virt. eigenvalues -- -0.02534 0.00239 0.00804 0.03573 0.07376 Alpha virt. eigenvalues -- 0.08834 0.11587 0.13341 0.15027 0.16492 Alpha virt. eigenvalues -- 0.17109 0.17431 0.17603 0.18092 0.18595 Alpha virt. eigenvalues -- 0.19438 0.20186 0.20675 0.20921 0.21742 Alpha virt. eigenvalues -- 0.21945 0.22343 0.22623 0.29105 0.29747 Alpha virt. eigenvalues -- 0.30330 0.31179 0.32523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.088888 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.251073 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.841701 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141044 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.115010 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.192943 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.785934 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856823 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841357 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.694386 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.035513 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855568 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848811 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859122 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.778914 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.629507 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.544332 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.775483 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.863591 Mulliken charges: 1 1 C -0.088888 2 C -0.251073 3 C 0.158299 4 C -0.141044 5 C -0.115010 6 C -0.192943 7 H 0.214066 8 H 0.143177 9 H 0.158643 10 C -0.694386 11 C -0.035513 12 H 0.144432 13 H 0.151189 14 H 0.140878 15 S 1.221086 16 O -0.629507 17 O -0.544332 18 H 0.224517 19 H 0.136409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054289 2 C -0.092431 3 C 0.158299 4 C -0.141044 5 C 0.029422 6 C -0.041754 10 C -0.255803 11 C 0.241774 15 S 1.221086 16 O -0.629507 17 O -0.544332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2821 Y= 0.6475 Z= 1.4521 Tot= 3.6469 N-N= 3.382106531801D+02 E-N=-6.047428646704D+02 KE=-3.437990589671D+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 0.001128301 -0.000248717 -0.000882274 2 6 -0.006596524 -0.002444934 0.000998080 3 6 -0.018163181 -0.003930238 0.055899768 4 6 0.000682210 0.003396057 0.000329423 5 6 0.000614458 -0.001241782 -0.001124387 6 6 -0.000604427 0.000491865 -0.000194380 7 1 0.032949837 -0.013934378 -0.051355774 8 1 -0.000050922 -0.000116808 0.000199266 9 1 -0.000062958 -0.000008942 0.001311553 10 6 0.007798804 0.021654120 -0.048193790 11 6 0.000228088 0.000440653 0.001287603 12 1 0.000152397 0.000111970 0.000188774 13 1 0.000120414 -0.000050542 0.000244655 14 1 -0.000280951 0.000115020 0.000097019 15 16 -0.000751988 -0.004496341 0.011261339 16 8 0.000301962 -0.000221497 -0.000454415 17 8 -0.000998798 0.000167234 -0.001307418 18 1 -0.016675470 0.000383041 0.031591790 19 1 0.000208748 -0.000065780 0.000103167 ------------------------------------------------------------------- Cartesian Forces: Max 0.055899768 RMS 0.014351014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041165307 RMS 0.009042607 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 --- 0.00669 0.01173 0.01465 0.01618 0.01737 Eigenvalues --- 0.02027 0.02049 0.02076 0.02128 0.02129 Eigenvalues --- 0.02156 0.02165 0.02436 0.05097 0.06787 Eigenvalues --- 0.07241 0.09596 0.12275 0.12827 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21050 Eigenvalues --- 0.22000 0.22458 0.23074 0.23925 0.24549 Eigenvalues --- 0.24994 0.25000 0.32005 0.32669 0.32673 Eigenvalues --- 0.32809 0.32810 0.33745 0.34845 0.34881 Eigenvalues --- 0.34953 0.35053 0.39825 0.40770 0.40835 Eigenvalues --- 0.43913 0.45011 0.45977 0.46897 0.55116 Eigenvalues --- 1.03447 RFO step: Lambda=-5.86462135D-02 EMin= 6.69196156D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.06801242 RMS(Int)= 0.00857800 Iteration 2 RMS(Cart)= 0.00894452 RMS(Int)= 0.00380644 Iteration 3 RMS(Cart)= 0.00019738 RMS(Int)= 0.00380249 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00380249 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00380249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62806 -0.00101 0.00000 -0.00139 -0.00137 2.62670 R2 2.64876 0.00057 0.00000 0.00104 0.00091 2.64967 R3 2.05751 0.00012 0.00000 0.00023 0.00023 2.05774 R4 2.67247 0.00562 0.00000 0.00927 0.00941 2.68188 R5 2.05869 0.00000 0.00000 -0.00001 -0.00001 2.05868 R6 2.64787 0.00168 0.00000 0.00244 0.00283 2.65070 R7 2.80007 0.01830 0.00000 0.03538 0.03659 2.83666 R8 2.66320 -0.00060 0.00000 -0.00113 -0.00115 2.66205 R9 2.83194 0.00107 0.00000 0.00365 0.00267 2.83461 R10 2.62896 0.00050 0.00000 0.00075 0.00061 2.62957 R11 2.05928 0.00008 0.00000 0.00015 0.00015 2.05943 R12 2.05589 -0.00013 0.00000 -0.00026 -0.00026 2.05563 R13 2.09388 0.04117 0.00000 0.08613 0.08613 2.18001 R14 3.54475 -0.00473 0.00000 -0.01645 -0.01515 3.52960 R15 2.09386 -0.00784 0.00000 -0.01639 -0.01639 2.07746 R16 2.09636 0.00017 0.00000 0.00035 0.00035 2.09671 R17 2.70037 0.00131 0.00000 0.00353 0.00212 2.70249 R18 2.09630 -0.00014 0.00000 -0.00029 -0.00029 2.09601 R19 2.70989 0.00037 0.00000 0.00028 0.00028 2.71017 R20 2.97593 0.00154 0.00000 0.00235 0.00162 2.97755 A1 2.09169 0.00021 0.00000 0.00053 0.00058 2.09228 A2 2.09753 -0.00016 0.00000 -0.00046 -0.00049 2.09704 A3 2.09396 -0.00005 0.00000 -0.00006 -0.00009 2.09387 A4 2.11521 -0.00077 0.00000 -0.00257 -0.00225 2.11297 A5 2.08601 0.00032 0.00000 0.00104 0.00088 2.08688 A6 2.08197 0.00045 0.00000 0.00153 0.00136 2.08333 A7 2.07160 -0.00011 0.00000 0.00158 0.00086 2.07246 A8 2.03322 0.00639 0.00000 0.01981 0.01857 2.05180 A9 2.17836 -0.00629 0.00000 -0.02140 -0.01966 2.15870 A10 2.09015 -0.00084 0.00000 -0.00254 -0.00221 2.08794 A11 2.16200 0.00031 0.00000 -0.00013 -0.00039 2.16161 A12 2.03104 0.00053 0.00000 0.00267 0.00260 2.03364 A13 2.11131 0.00102 0.00000 0.00201 0.00200 2.11331 A14 2.08554 -0.00069 0.00000 -0.00166 -0.00168 2.08386 A15 2.08633 -0.00033 0.00000 -0.00035 -0.00036 2.08598 A16 2.08641 0.00048 0.00000 0.00099 0.00088 2.08729 A17 2.09641 -0.00025 0.00000 -0.00054 -0.00049 2.09592 A18 2.10037 -0.00023 0.00000 -0.00045 -0.00040 2.09996 A19 1.34428 0.03993 0.00000 0.25622 0.26277 1.60705 A20 2.07402 0.00398 0.00000 0.02047 0.00946 2.08348 A21 2.36254 -0.01515 0.00000 -0.06067 -0.07195 2.29059 A22 1.84658 -0.01844 0.00000 -0.06404 -0.06990 1.77668 A23 1.57232 -0.01043 0.00000 -0.00943 0.00560 1.57792 A24 1.84611 0.01204 0.00000 0.04916 0.03228 1.87839 A25 1.94263 -0.00067 0.00000 -0.00855 -0.00794 1.93469 A26 2.01115 0.00174 0.00000 0.00642 0.00419 2.01535 A27 1.94267 -0.00016 0.00000 0.00551 0.00575 1.94841 A28 1.82765 -0.00323 0.00000 -0.01652 -0.01583 1.81182 A29 1.90344 0.00010 0.00000 -0.00053 -0.00061 1.90283 A30 1.82841 0.00218 0.00000 0.01349 0.01403 1.84244 A31 1.71752 0.00094 0.00000 0.00499 0.00373 1.72126 A32 1.75626 -0.00206 0.00000 -0.01036 -0.00870 1.74757 A33 2.80936 0.00110 0.00000 0.00507 0.00416 2.81352 A34 2.38457 0.00228 0.00000 0.00464 0.00287 2.38744 D1 0.00002 0.00040 0.00000 0.00102 0.00128 0.00130 D2 -3.14153 0.00056 0.00000 0.00598 0.00596 -3.13557 D3 3.14158 0.00011 0.00000 -0.00160 -0.00137 3.14021 D4 0.00003 0.00027 0.00000 0.00336 0.00331 0.00334 D5 -0.00003 -0.00037 0.00000 -0.00634 -0.00612 -0.00614 D6 3.14156 -0.00019 0.00000 -0.00073 -0.00081 3.14074 D7 -3.14159 -0.00008 0.00000 -0.00372 -0.00347 3.13812 D8 -0.00001 0.00010 0.00000 0.00189 0.00183 0.00182 D9 0.00001 0.00034 0.00000 0.01159 0.01088 0.01089 D10 -3.14130 0.00315 0.00000 0.03257 0.03267 -3.10863 D11 3.14156 0.00018 0.00000 0.00665 0.00621 -3.13541 D12 0.00025 0.00299 0.00000 0.02762 0.02800 0.02825 D13 -0.00003 -0.00110 0.00000 -0.01877 -0.01806 -0.01810 D14 -3.14158 -0.00003 0.00000 -0.02104 -0.01946 3.12214 D15 3.14126 -0.00416 0.00000 -0.04163 -0.04127 3.09999 D16 -0.00029 -0.00309 0.00000 -0.04390 -0.04267 -0.04296 D17 1.37956 0.01352 0.00000 0.07407 0.06575 1.44530 D18 -3.13952 0.01243 0.00000 0.13007 0.13046 -3.00906 D19 0.04206 -0.02182 0.00000 -0.22150 -0.20884 -0.16678 D20 -1.76174 0.01652 0.00000 0.09648 0.08870 -1.67304 D21 0.00237 0.01543 0.00000 0.15248 0.15341 0.15578 D22 -3.09923 -0.01881 0.00000 -0.19909 -0.18588 2.99807 D23 0.00002 0.00116 0.00000 0.01383 0.01359 0.01362 D24 -3.14156 0.00049 0.00000 0.00368 0.00372 -3.13784 D25 3.14157 0.00016 0.00000 0.01593 0.01489 -3.12672 D26 -0.00001 -0.00050 0.00000 0.00578 0.00502 0.00500 D27 -2.07921 -0.00248 0.00000 -0.02418 -0.02438 -2.10359 D28 -0.00184 -0.00600 0.00000 -0.04779 -0.04806 -0.04990 D29 2.07657 -0.00202 0.00000 -0.02137 -0.02203 2.05454 D30 1.06243 -0.00144 0.00000 -0.02638 -0.02574 1.03668 D31 3.13980 -0.00497 0.00000 -0.04998 -0.04942 3.09038 D32 -1.06498 -0.00098 0.00000 -0.02356 -0.02339 -1.08837 D33 0.00001 -0.00041 0.00000 -0.00106 -0.00130 -0.00130 D34 -3.14158 -0.00059 0.00000 -0.00668 -0.00662 3.13499 D35 3.14159 0.00026 0.00000 0.00909 0.00858 -3.13301 D36 0.00001 0.00007 0.00000 0.00347 0.00326 0.00327 D37 -3.13823 -0.01493 0.00000 -0.13200 -0.13439 3.01056 D38 -0.00205 -0.01641 0.00000 -0.15048 -0.15259 -0.15464 D39 -1.67831 0.02278 0.00000 0.13715 0.13722 -1.54109 D40 1.45787 0.02130 0.00000 0.11866 0.11903 1.57690 D41 -0.02583 0.00952 0.00000 0.12239 0.12959 0.10376 D42 3.11035 0.00804 0.00000 0.10390 0.11139 -3.06144 D43 0.00191 0.00034 0.00000 0.00924 0.00889 0.01080 D44 2.14200 -0.00180 0.00000 -0.00965 -0.00996 2.13204 D45 -2.13878 -0.00212 0.00000 -0.01150 -0.01154 -2.15031 D46 -0.00003 0.00985 0.00000 0.08160 0.08298 0.08295 D47 3.12514 0.00532 0.00000 0.02530 0.02691 -3.13113 Item Value Threshold Converged? Maximum Force 0.041165 0.000450 NO RMS Force 0.009043 0.000300 NO Maximum Displacement 0.466754 0.001800 NO RMS Displacement 0.071672 0.001200 NO Predicted change in Energy=-3.793947D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998031 -1.127258 0.033395 2 6 0 -1.675295 -1.553208 0.001686 3 6 0 -0.606166 -0.620451 -0.030446 4 6 0 -0.905806 0.749789 -0.016350 5 6 0 -2.250664 1.168409 0.006867 6 6 0 -3.290477 0.244050 0.032324 7 1 0 0.722205 -1.293619 -1.251888 8 1 0 -3.806878 -1.855925 0.056522 9 1 0 -1.453967 -2.619886 -0.003025 10 6 0 0.789930 -1.166618 -0.107290 11 6 0 0.132567 1.832273 -0.022769 12 1 0 -2.479178 2.233960 0.014200 13 1 0 -4.324438 0.581164 0.056285 14 1 0 0.038216 2.475334 0.876473 15 16 0 2.240070 -0.001763 0.062508 16 8 0 3.292727 -0.974587 0.110904 17 8 0 1.489602 1.383027 0.019690 18 1 0 1.173410 -2.192144 -0.008300 19 1 0 0.057110 2.465973 -0.929947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389989 0.000000 3 C 2.445802 1.419192 0.000000 4 C 2.811260 2.428216 1.402690 0.000000 5 C 2.414404 2.781775 2.430182 1.408696 0.000000 6 C 1.402146 2.416587 2.820785 2.438195 1.391509 7 H 3.939515 2.717874 1.926043 2.890067 4.060048 8 H 1.088910 2.153669 3.431985 3.900163 3.401597 9 H 2.147882 1.089408 2.171926 3.413996 3.871176 10 C 3.790777 2.497732 1.501096 2.560548 3.835439 11 C 4.308436 3.838026 2.561570 1.500011 2.474143 12 H 3.401083 3.871566 3.414356 2.163144 1.089803 13 H 2.163004 3.402423 3.908573 3.423558 2.155884 14 H 4.786256 4.464361 3.289622 2.160050 2.775471 15 S 5.357731 4.211979 2.914185 3.235365 4.641023 16 O 6.293087 5.002796 3.917494 4.540633 5.944109 17 O 5.142039 4.317218 2.899773 2.477957 3.746440 18 H 4.305419 2.919496 2.374363 3.602524 4.797690 19 H 4.813857 4.474705 3.282537 2.169598 2.808400 6 7 8 9 10 6 C 0.000000 7 H 4.485002 0.000000 8 H 2.162673 4.747706 0.000000 9 H 3.402374 2.838021 2.474545 0.000000 10 C 4.319630 1.153612 4.651089 2.675432 0.000000 11 C 3.773953 3.410221 5.397066 4.726437 3.071257 12 H 2.149017 4.929061 4.300202 4.960965 4.718660 13 H 1.087793 5.540282 2.491440 4.299981 5.407241 14 H 4.095292 4.382096 5.849519 5.381579 3.846645 15 S 5.536090 2.387560 6.324835 4.528220 1.867785 16 O 6.695508 2.926870 7.154306 5.025046 2.519618 17 O 4.913918 3.061085 6.208452 4.968746 2.646952 18 H 5.085566 1.599201 4.992045 2.661973 1.099345 19 H 4.131494 3.831518 5.880674 5.385954 3.795986 11 12 13 14 15 11 C 0.000000 12 H 2.642713 0.000000 13 H 4.629947 2.477597 0.000000 14 H 1.109533 2.671900 4.826317 0.000000 15 S 2.795091 5.222269 6.590342 3.412728 0.000000 16 O 4.228823 6.604469 7.774608 4.804154 1.434160 17 O 1.430094 4.058982 5.869189 2.008415 1.575653 18 H 4.156862 5.738667 6.158063 4.884347 2.437324 19 H 1.109163 2.716247 4.870638 1.806543 3.440931 16 17 18 19 16 O 0.000000 17 O 2.969499 0.000000 18 H 2.447071 3.589236 0.000000 19 H 4.836326 2.031408 4.877870 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 2.987585 -1.131995 -0.059516 2 6 0 1.664616 -1.556972 -0.024646 3 6 0 0.596645 -0.623566 0.023287 4 6 0 0.897605 0.746456 0.021686 5 6 0 2.242737 1.163994 -0.004896 6 6 0 3.281439 0.238946 -0.045900 7 1 0 -0.725404 -1.308090 1.245275 8 1 0 3.795539 -1.861163 -0.094836 9 1 0 1.442225 -2.623427 -0.029729 10 6 0 -0.799548 -1.169152 0.102463 11 6 0 -0.139603 1.829818 0.045284 12 1 0 2.472298 2.229343 -0.002487 13 1 0 4.315590 0.575291 -0.072289 14 1 0 -0.049740 2.482085 -0.847766 15 16 0 -2.249440 -0.001198 -0.046929 16 8 0 -3.303353 -0.972450 -0.099378 17 8 0 -1.497319 1.382348 0.005947 18 1 0 -1.184639 -2.193225 -0.004959 19 1 0 -0.058307 2.453996 0.958539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3688990 0.6558636 0.5175211 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 337.4538496883 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000202 0.000717 0.000390 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208815961853E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 0.9994 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 0.000353172 0.000408306 -0.000758292 2 6 0.005211451 0.002184107 -0.000280649 3 6 0.007029028 -0.016706369 0.028001752 4 6 0.002668964 -0.001744079 -0.000884202 5 6 -0.000359585 -0.000385870 0.000504672 6 6 0.000252903 0.000225001 0.000131425 7 1 0.013137531 -0.001023058 -0.001686115 8 1 -0.000021223 0.000034473 0.000165042 9 1 0.000641775 0.000593664 0.000753495 10 6 -0.010743872 0.017964455 -0.060374197 11 6 -0.000138361 -0.000372692 0.001645077 12 1 -0.000042092 0.000046700 -0.000140557 13 1 0.000017444 -0.000006284 -0.000076911 14 1 -0.000942855 0.001056958 0.000072521 15 16 -0.001180219 -0.001701105 0.008804711 16 8 0.000486282 -0.000571221 0.000012040 17 8 -0.001296104 0.000778972 -0.000881736 18 1 -0.016010585 0.000377365 0.024829665 19 1 0.000936346 -0.001159322 0.000162258 ------------------------------------------------------------------- Cartesian Forces: Max 0.060374197 RMS 0.010582772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021071187 RMS 0.004741523 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= -3.37D-02 DEPred=-3.79D-02 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 5.89D-01 DXNew= 5.0454D-01 1.7683D+00 Trust test= 8.88D-01 RLast= 5.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00681 0.01179 0.01466 0.01619 0.01739 Eigenvalues --- 0.02029 0.02049 0.02076 0.02129 0.02133 Eigenvalues --- 0.02165 0.02435 0.02678 0.05091 0.06983 Eigenvalues --- 0.07247 0.09674 0.12292 0.12857 0.15383 Eigenvalues --- 0.15999 0.16000 0.16000 0.16011 0.21010 Eigenvalues --- 0.22000 0.22476 0.23056 0.23892 0.24545 Eigenvalues --- 0.24861 0.24948 0.31971 0.32282 0.32670 Eigenvalues --- 0.32676 0.32850 0.34845 0.34880 0.34953 Eigenvalues --- 0.35053 0.39477 0.39824 0.40843 0.42801 Eigenvalues --- 0.44425 0.45225 0.46338 0.46916 0.55108 Eigenvalues --- 1.03447 RFO step: Lambda=-2.86728170D-02 EMin= 6.81029962D-03 Quartic linear search produced a step of 1.02325. Iteration 1 RMS(Cart)= 0.08443382 RMS(Int)= 0.03753582 Iteration 2 RMS(Cart)= 0.02928061 RMS(Int)= 0.01781607 Iteration 3 RMS(Cart)= 0.00322505 RMS(Int)= 0.01758939 Iteration 4 RMS(Cart)= 0.00013889 RMS(Int)= 0.01758909 Iteration 5 RMS(Cart)= 0.00000715 RMS(Int)= 0.01758909 Iteration 6 RMS(Cart)= 0.00000044 RMS(Int)= 0.01758909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62670 -0.00003 -0.00140 0.00131 -0.00012 2.62658 R2 2.64967 0.00005 0.00094 0.00033 0.00047 2.65014 R3 2.05774 0.00000 0.00024 -0.00025 -0.00002 2.05772 R4 2.68188 -0.00666 0.00963 -0.03662 -0.02623 2.65566 R5 2.05868 -0.00045 -0.00001 -0.00216 -0.00217 2.05651 R6 2.65070 -0.00216 0.00290 -0.01302 -0.00693 2.64377 R7 2.83666 -0.01836 0.03744 -0.12889 -0.08603 2.75063 R8 2.66205 -0.00007 -0.00118 0.00088 -0.00024 2.66181 R9 2.83461 -0.00019 0.00274 -0.00261 -0.00382 2.83079 R10 2.62957 -0.00046 0.00062 -0.00130 -0.00141 2.62817 R11 2.05943 0.00005 0.00016 0.00010 0.00026 2.05969 R12 2.05563 -0.00002 -0.00026 0.00017 -0.00010 2.05553 R13 2.18001 0.00101 0.08813 -0.08319 0.00495 2.18496 R14 3.52960 -0.00175 -0.01550 0.00006 -0.00788 3.52173 R15 2.07746 -0.00370 -0.01678 -0.00189 -0.01866 2.05880 R16 2.09671 0.00075 0.00036 0.00345 0.00381 2.10053 R17 2.70249 -0.00054 0.00217 -0.00248 -0.00838 2.69411 R18 2.09601 -0.00086 -0.00030 -0.00406 -0.00435 2.09166 R19 2.71017 0.00074 0.00028 0.00099 0.00127 2.71144 R20 2.97755 0.00057 0.00166 0.00100 -0.00242 2.97513 A1 2.09228 -0.00014 0.00060 -0.00057 0.00025 2.09253 A2 2.09704 0.00011 -0.00050 0.00091 0.00029 2.09733 A3 2.09387 0.00003 -0.00010 -0.00034 -0.00056 2.09331 A4 2.11297 -0.00053 -0.00230 -0.00486 -0.00536 2.10761 A5 2.08688 0.00101 0.00090 0.00981 0.00980 2.09668 A6 2.08333 -0.00048 0.00139 -0.00498 -0.00451 2.07881 A7 2.07246 0.00263 0.00088 0.01626 0.01386 2.08632 A8 2.05180 -0.00146 0.01900 -0.02080 -0.00652 2.04527 A9 2.15870 -0.00120 -0.02012 0.00408 -0.00937 2.14933 A10 2.08794 -0.00093 -0.00226 -0.00437 -0.00565 2.08229 A11 2.16161 0.00058 -0.00040 0.00054 0.00074 2.16235 A12 2.03364 0.00035 0.00266 0.00381 0.00485 2.03849 A13 2.11331 -0.00065 0.00205 -0.00600 -0.00353 2.10978 A14 2.08386 0.00036 -0.00172 0.00400 0.00198 2.08584 A15 2.08598 0.00029 -0.00037 0.00200 0.00144 2.08742 A16 2.08729 -0.00039 0.00090 -0.00061 -0.00016 2.08713 A17 2.09592 0.00020 -0.00050 0.00035 0.00008 2.09600 A18 2.09996 0.00020 -0.00041 0.00025 0.00005 2.10001 A19 1.60705 0.01493 0.26888 0.03453 0.31729 1.92434 A20 2.08348 0.00495 0.00968 0.01407 -0.02666 2.05682 A21 2.29059 -0.02107 -0.07362 -0.15516 -0.25381 2.03678 A22 1.77668 -0.00502 -0.07152 0.08458 -0.00141 1.77527 A23 1.57792 0.00246 0.00573 0.12715 0.18023 1.75815 A24 1.87839 0.01166 0.03303 0.07292 -0.00687 1.87152 A25 1.93469 -0.00001 -0.00812 0.00015 -0.00415 1.93054 A26 2.01535 -0.00079 0.00429 -0.00850 -0.01320 2.00215 A27 1.94841 0.00035 0.00588 0.00368 0.00964 1.95805 A28 1.81182 -0.00055 -0.01619 0.00791 -0.00530 1.80652 A29 1.90283 -0.00003 -0.00063 0.00111 0.00000 1.90283 A30 1.84244 0.00104 0.01435 -0.00397 0.01285 1.85529 A31 1.72126 0.00083 0.00382 0.00320 -0.00190 1.71936 A32 1.74757 -0.00258 -0.00890 -0.01209 -0.00881 1.73875 A33 2.81352 0.00169 0.00426 0.00792 0.00718 2.82070 A34 2.38744 -0.00244 0.00294 -0.01700 -0.02387 2.36357 D1 0.00130 0.00017 0.00131 -0.00226 0.00037 0.00166 D2 -3.13557 0.00037 0.00610 0.00408 0.00962 -3.12595 D3 3.14021 0.00001 -0.00140 -0.00297 -0.00298 3.13724 D4 0.00334 0.00020 0.00339 0.00337 0.00628 0.00962 D5 -0.00614 -0.00021 -0.00626 -0.00398 -0.00876 -0.01490 D6 3.14074 -0.00020 -0.00083 -0.00310 -0.00432 3.13643 D7 3.13812 -0.00005 -0.00355 -0.00326 -0.00542 3.13270 D8 0.00182 -0.00004 0.00187 -0.00238 -0.00098 0.00084 D9 0.01089 0.00025 0.01113 0.00938 0.01642 0.02731 D10 -3.10863 0.00208 0.03343 0.03164 0.06423 -3.04440 D11 -3.13541 0.00006 0.00635 0.00309 0.00730 -3.12812 D12 0.02825 0.00189 0.02865 0.02535 0.05511 0.08335 D13 -0.01810 -0.00060 -0.01848 -0.01011 -0.02437 -0.04247 D14 3.12214 -0.00030 -0.01992 -0.02541 -0.03568 3.08647 D15 3.09999 -0.00255 -0.04223 -0.03414 -0.07511 3.02487 D16 -0.04296 -0.00225 -0.04366 -0.04945 -0.08642 -0.12938 D17 1.44530 0.00373 0.06728 -0.01343 0.02998 1.47529 D18 -3.00906 0.00765 0.13349 0.10795 0.22728 -2.78178 D19 -0.16678 -0.01114 -0.21369 -0.20187 -0.34882 -0.51560 D20 -1.67304 0.00560 0.09076 0.00988 0.07935 -1.59369 D21 0.15578 0.00952 0.15698 0.13126 0.27665 0.43243 D22 2.99807 -0.00927 -0.19021 -0.17856 -0.29945 2.69861 D23 0.01362 0.00054 0.01391 0.00386 0.01604 0.02965 D24 -3.13784 0.00032 0.00381 0.00334 0.00733 -3.13052 D25 -3.12672 0.00026 0.01524 0.01806 0.02655 -3.10017 D26 0.00500 0.00005 0.00514 0.01754 0.01784 0.02285 D27 -2.10359 -0.00173 -0.02495 -0.03445 -0.06141 -2.16501 D28 -0.04990 -0.00299 -0.04918 -0.02984 -0.08002 -0.12992 D29 2.05454 -0.00192 -0.02254 -0.03854 -0.06518 1.98936 D30 1.03668 -0.00144 -0.02634 -0.04933 -0.07246 0.96422 D31 3.09038 -0.00270 -0.05057 -0.04471 -0.09107 2.99931 D32 -1.08837 -0.00163 -0.02393 -0.05341 -0.07623 -1.16459 D33 -0.00130 -0.00015 -0.00133 0.00317 0.00048 -0.00081 D34 3.13499 -0.00016 -0.00677 0.00228 -0.00397 3.13102 D35 -3.13301 0.00006 0.00878 0.00368 0.00920 -3.12381 D36 0.00327 0.00006 0.00334 0.00279 0.00475 0.00802 D37 3.01056 -0.00919 -0.13752 -0.10568 -0.24152 2.76904 D38 -0.15464 -0.00986 -0.15613 -0.11889 -0.27092 -0.42556 D39 -1.54109 0.00699 0.14041 -0.00934 0.13230 -1.40879 D40 1.57690 0.00633 0.12179 -0.02255 0.10289 1.67979 D41 0.10376 0.01068 0.13260 0.17256 0.32487 0.42862 D42 -3.06144 0.01001 0.11398 0.15935 0.29546 -2.76598 D43 0.01080 0.00008 0.00910 0.01392 0.01805 0.02886 D44 2.13204 -0.00079 -0.01019 0.01479 0.00176 2.13379 D45 -2.15031 -0.00064 -0.01181 0.01776 0.00463 -2.14569 D46 0.08295 0.00514 0.08491 0.05171 0.13896 0.22191 D47 -3.13113 0.00273 0.02754 0.00943 0.04455 -3.08658 Item Value Threshold Converged? Maximum Force 0.021071 0.000450 NO RMS Force 0.004742 0.000300 NO Maximum Displacement 0.406603 0.001800 NO RMS Displacement 0.101194 0.001200 NO Predicted change in Energy=-2.184069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965453 -1.138426 0.072218 2 6 0 -1.640933 -1.549973 -0.018185 3 6 0 -0.599830 -0.609290 -0.096437 4 6 0 -0.899390 0.756494 -0.049913 5 6 0 -2.245453 1.165029 0.022738 6 6 0 -3.272975 0.229784 0.083940 7 1 0 0.932667 -1.288107 -1.442396 8 1 0 -3.764914 -1.875598 0.128281 9 1 0 -1.398899 -2.610704 -0.042283 10 6 0 0.744946 -1.122213 -0.313631 11 6 0 0.135600 1.839415 -0.056751 12 1 0 -2.483118 2.228424 0.048647 13 1 0 -4.308740 0.555427 0.149733 14 1 0 0.014943 2.501601 0.827837 15 16 0 2.179785 -0.027815 0.151768 16 8 0 3.186498 -1.041766 0.282815 17 8 0 1.480506 1.379259 0.052773 18 1 0 0.958245 -2.117051 0.075912 19 1 0 0.091450 2.454027 -0.976227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389927 0.000000 3 C 2.429939 1.405312 0.000000 4 C 2.806111 2.422949 1.399024 0.000000 5 C 2.413866 2.781789 2.422909 1.408569 0.000000 6 C 1.402393 2.416924 2.807541 2.435004 1.390765 7 H 4.184711 2.953027 2.149638 3.078285 4.273751 8 H 1.088900 2.153783 3.416401 3.894983 3.400781 9 H 2.152860 1.088261 2.155713 3.404055 3.870018 10 C 3.730443 2.441861 1.455570 2.510564 3.779829 11 C 4.301244 3.826945 2.557067 1.497988 2.475991 12 H 3.401306 3.871696 3.408878 2.164368 1.089939 13 H 2.163230 3.402661 3.895277 3.421105 2.155202 14 H 4.764821 4.457906 3.303010 2.156814 2.746635 15 S 5.264338 4.116276 2.850610 3.183886 4.585003 16 O 6.156314 4.863431 3.829771 4.476486 5.868874 17 O 5.109371 4.281216 2.881734 2.462171 3.732234 18 H 4.043900 2.661983 2.175004 3.424018 4.586780 19 H 4.832144 4.466655 3.261260 2.172888 2.849661 6 7 8 9 10 6 C 0.000000 7 H 4.724523 0.000000 8 H 2.162546 4.987930 0.000000 9 H 3.405358 3.024199 2.483445 0.000000 10 C 4.257892 1.156231 4.593660 2.623986 0.000000 11 C 3.772147 3.512367 5.389766 4.707277 3.034556 12 H 2.149345 5.124138 4.300273 4.959935 4.666735 13 H 1.087742 5.779779 2.491203 4.304466 5.344991 14 H 4.065088 4.511991 5.825510 5.375102 3.868835 15 S 5.459262 2.384323 6.225295 4.417686 1.863617 16 O 6.586439 2.848998 7.002949 4.857276 2.514637 17 O 4.890587 3.106525 6.173672 4.921363 2.632995 18 H 4.838483 1.730047 4.729616 2.411181 1.089468 19 H 4.170200 3.863745 5.902300 5.361426 3.695347 11 12 13 14 15 11 C 0.000000 12 H 2.649552 0.000000 13 H 4.630705 2.478313 0.000000 14 H 1.111550 2.630983 4.789745 0.000000 15 S 2.776457 5.181111 6.514686 3.397286 0.000000 16 O 4.210046 6.549315 7.664681 4.786571 1.434832 17 O 1.425661 4.053568 5.848374 2.002062 1.574372 18 H 4.043261 5.543183 5.906667 4.773589 2.421326 19 H 1.106858 2.780228 4.922819 1.806312 3.434101 16 17 18 19 16 O 0.000000 17 O 2.970638 0.000000 18 H 2.482773 3.535176 0.000000 19 H 4.835812 2.035546 4.770019 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 2.932810 -1.147912 -0.115362 2 6 0 1.607850 -1.553394 -0.005988 3 6 0 0.573402 -0.608103 0.100049 4 6 0 0.879528 0.756493 0.062201 5 6 0 2.226321 1.158667 -0.029833 6 6 0 3.247517 0.218709 -0.118530 7 1 0 -0.939048 -1.292647 1.465640 8 1 0 3.727150 -1.888665 -0.192913 9 1 0 1.360508 -2.613029 0.011539 10 6 0 -0.770149 -1.116151 0.335510 11 6 0 -0.149280 1.844715 0.098179 12 1 0 2.469278 2.221008 -0.049067 13 1 0 4.283733 0.539559 -0.199120 14 1 0 -0.040475 2.515314 -0.781595 15 16 0 -2.206916 -0.009495 -0.093536 16 8 0 -3.221263 -1.016736 -0.217263 17 8 0 -1.498375 1.392789 0.007530 18 1 0 -0.995620 -2.105796 -0.060351 19 1 0 -0.085753 2.449604 1.022954 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3253675 0.6763170 0.5315395 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 338.7818585199 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001304 0.000978 -0.000161 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429890629455E-01 A.U. after 18 cycles NFock= 17 Conv=0.85D-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 -0.002580165 0.000258182 0.000336281 2 6 -0.005569590 -0.003684197 0.000603071 3 6 -0.003386846 0.002136274 0.000289597 4 6 -0.004545104 0.004634519 -0.000398958 5 6 0.000679874 0.001518267 0.002700584 6 6 -0.000649738 -0.001411135 0.000363965 7 1 -0.006598822 0.002824090 0.016119946 8 1 -0.000078055 0.000077080 0.000084461 9 1 -0.000869346 -0.000998524 0.000295116 10 6 0.020858161 -0.002136464 -0.030928434 11 6 -0.002236100 0.001157807 0.000268000 12 1 -0.000084795 -0.000110487 -0.000452152 13 1 -0.000116062 -0.000047485 -0.000432518 14 1 -0.000952712 0.001315396 -0.000637064 15 16 0.006226868 -0.000120094 0.002195357 16 8 0.000709222 0.000192869 0.000907383 17 8 0.001352590 0.001663398 0.002333914 18 1 -0.002915939 -0.006246869 0.007006674 19 1 0.000756560 -0.001022627 -0.000655224 ------------------------------------------------------------------- Cartesian Forces: Max 0.030928434 RMS 0.005917276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017213572 RMS 0.003049966 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 DE= -2.21D-02 DEPred=-2.18D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.94D-01 DXNew= 8.4853D-01 2.9816D+00 Trust test= 1.01D+00 RLast= 9.94D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00767 0.01182 0.01466 0.01644 0.01752 Eigenvalues --- 0.02029 0.02049 0.02077 0.02129 0.02134 Eigenvalues --- 0.02165 0.02481 0.02975 0.05166 0.06448 Eigenvalues --- 0.07257 0.09170 0.12210 0.12768 0.13372 Eigenvalues --- 0.15998 0.15999 0.16000 0.16016 0.21017 Eigenvalues --- 0.22001 0.22213 0.22711 0.23736 0.24231 Eigenvalues --- 0.24512 0.24711 0.31923 0.32666 0.32672 Eigenvalues --- 0.32833 0.34844 0.34866 0.34953 0.35043 Eigenvalues --- 0.35057 0.39451 0.39629 0.40849 0.43144 Eigenvalues --- 0.44588 0.45519 0.46653 0.47445 0.55083 Eigenvalues --- 1.03446 RFO step: Lambda=-4.27902678D-03 EMin= 7.66521798D-03 Quartic linear search produced a step of 0.05000. Iteration 1 RMS(Cart)= 0.03482473 RMS(Int)= 0.00141249 Iteration 2 RMS(Cart)= 0.00133238 RMS(Int)= 0.00110425 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00110425 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62658 0.00219 -0.00001 0.00489 0.00489 2.63147 R2 2.65014 -0.00023 0.00002 -0.00102 -0.00103 2.64911 R3 2.05772 0.00001 0.00000 0.00003 0.00003 2.05775 R4 2.65566 0.00948 -0.00131 0.02241 0.02114 2.67680 R5 2.05651 0.00077 -0.00011 0.00221 0.00210 2.05861 R6 2.64377 0.00523 -0.00035 0.01226 0.01208 2.65585 R7 2.75063 0.01531 -0.00430 0.04439 0.04043 2.79106 R8 2.66181 0.00073 -0.00001 0.00149 0.00147 2.66328 R9 2.83079 0.00134 -0.00019 0.00357 0.00310 2.83389 R10 2.62817 0.00179 -0.00007 0.00316 0.00305 2.63121 R11 2.05969 -0.00010 0.00001 -0.00029 -0.00027 2.05941 R12 2.05553 0.00007 0.00000 0.00020 0.00020 2.05573 R13 2.18496 -0.01721 0.00025 -0.05302 -0.05278 2.13219 R14 3.52173 0.00592 -0.00039 0.02921 0.02935 3.55108 R15 2.05880 0.00764 -0.00093 0.02326 0.02232 2.08112 R16 2.10053 0.00038 0.00019 0.00123 0.00142 2.10195 R17 2.69411 0.00484 -0.00042 0.01096 0.00999 2.70410 R18 2.09166 -0.00005 -0.00022 -0.00023 -0.00045 2.09121 R19 2.71144 0.00044 0.00006 0.00046 0.00052 2.71196 R20 2.97513 0.00421 -0.00012 0.00713 0.00669 2.98182 A1 2.09253 0.00031 0.00001 0.00049 0.00051 2.09304 A2 2.09733 -0.00004 0.00001 0.00048 0.00049 2.09782 A3 2.09331 -0.00027 -0.00003 -0.00096 -0.00100 2.09232 A4 2.10761 0.00030 -0.00027 0.00282 0.00264 2.11024 A5 2.09668 -0.00127 0.00049 -0.00826 -0.00782 2.08886 A6 2.07881 0.00097 -0.00023 0.00553 0.00525 2.08406 A7 2.08632 -0.00345 0.00069 -0.01176 -0.01124 2.07509 A8 2.04527 0.00393 -0.00033 0.01523 0.01468 2.05995 A9 2.14933 -0.00047 -0.00047 -0.00185 -0.00222 2.14711 A10 2.08229 0.00111 -0.00028 0.00528 0.00512 2.08741 A11 2.16235 -0.00150 0.00004 -0.00757 -0.00783 2.15451 A12 2.03849 0.00038 0.00024 0.00213 0.00244 2.04093 A13 2.10978 0.00066 -0.00018 0.00100 0.00078 2.11056 A14 2.08584 -0.00024 0.00010 0.00015 0.00023 2.08607 A15 2.08742 -0.00042 0.00007 -0.00093 -0.00087 2.08654 A16 2.08713 0.00106 -0.00001 0.00214 0.00209 2.08922 A17 2.09600 -0.00060 0.00000 -0.00151 -0.00149 2.09451 A18 2.10001 -0.00046 0.00000 -0.00060 -0.00058 2.09943 A19 1.92434 -0.00219 0.01586 0.00523 0.02150 1.94585 A20 2.05682 -0.00114 -0.00133 -0.01441 -0.01879 2.03803 A21 2.03678 -0.00382 -0.01269 -0.05162 -0.06717 1.96961 A22 1.77527 0.00392 -0.00007 0.04794 0.04746 1.82273 A23 1.75815 0.00232 0.00901 0.03759 0.04855 1.80670 A24 1.87152 0.00239 -0.00034 -0.00251 -0.01053 1.86098 A25 1.93054 -0.00054 -0.00021 -0.00028 -0.00027 1.93027 A26 2.00215 0.00161 -0.00066 0.00447 0.00287 2.00502 A27 1.95805 -0.00028 0.00048 -0.00246 -0.00179 1.95626 A28 1.80652 -0.00022 -0.00027 0.00642 0.00643 1.81295 A29 1.90283 0.00002 0.00000 -0.00195 -0.00200 1.90083 A30 1.85529 -0.00062 0.00064 -0.00595 -0.00501 1.85028 A31 1.71936 0.00165 -0.00009 0.00782 0.00725 1.72661 A32 1.73875 -0.00152 -0.00044 -0.00703 -0.00687 1.73189 A33 2.82070 -0.00014 0.00036 0.00014 0.00028 2.82098 A34 2.36357 0.00228 -0.00119 0.00524 0.00301 2.36658 D1 0.00166 -0.00002 0.00002 -0.00236 -0.00229 -0.00063 D2 -3.12595 -0.00009 0.00048 -0.00985 -0.00941 -3.13537 D3 3.13724 -0.00008 -0.00015 -0.00105 -0.00113 3.13611 D4 0.00962 -0.00014 0.00031 -0.00855 -0.00825 0.00137 D5 -0.01490 -0.00021 -0.00044 -0.00500 -0.00534 -0.02024 D6 3.13643 -0.00026 -0.00022 -0.00836 -0.00857 3.12786 D7 3.13270 -0.00015 -0.00027 -0.00631 -0.00650 3.12619 D8 0.00084 -0.00021 -0.00005 -0.00966 -0.00973 -0.00889 D9 0.02731 0.00015 0.00082 0.00458 0.00513 0.03244 D10 -3.04440 -0.00004 0.00321 -0.02044 -0.01731 -3.06171 D11 -3.12812 0.00019 0.00036 0.01189 0.01213 -3.11599 D12 0.08335 0.00000 0.00276 -0.01313 -0.01031 0.07304 D13 -0.04247 -0.00013 -0.00122 0.00021 -0.00071 -0.04318 D14 3.08647 -0.00046 -0.00178 -0.01548 -0.01665 3.06981 D15 3.02487 0.00024 -0.00376 0.02747 0.02360 3.04847 D16 -0.12938 -0.00008 -0.00432 0.01178 0.00765 -0.12172 D17 1.47529 -0.00116 0.00150 0.00635 0.00703 1.48232 D18 -2.78178 0.00154 0.01136 0.06373 0.07378 -2.70800 D19 -0.51560 -0.00017 -0.01744 -0.01320 -0.02678 -0.54237 D20 -1.59369 -0.00123 0.00397 -0.01925 -0.01605 -1.60974 D21 0.43243 0.00147 0.01383 0.03812 0.05070 0.48313 D22 2.69861 -0.00025 -0.01497 -0.03881 -0.04986 2.64875 D23 0.02965 0.00002 0.00080 -0.00725 -0.00659 0.02306 D24 -3.13052 0.00026 0.00037 0.00682 0.00717 -3.12335 D25 -3.10017 0.00034 0.00133 0.00741 0.00841 -3.09176 D26 0.02285 0.00058 0.00089 0.02148 0.02217 0.04502 D27 -2.16501 -0.00136 -0.00307 -0.06561 -0.06874 -2.23374 D28 -0.12992 -0.00098 -0.00400 -0.05468 -0.05879 -0.18872 D29 1.98936 -0.00080 -0.00326 -0.06118 -0.06473 1.92464 D30 0.96422 -0.00167 -0.00362 -0.08091 -0.08427 0.87995 D31 2.99931 -0.00129 -0.00455 -0.06998 -0.07433 2.92498 D32 -1.16459 -0.00112 -0.00381 -0.07649 -0.08026 -1.24485 D33 -0.00081 0.00022 0.00002 0.00990 0.00988 0.00907 D34 3.13102 0.00028 -0.00020 0.01326 0.01311 -3.13905 D35 -3.12381 -0.00002 0.00046 -0.00419 -0.00389 -3.12771 D36 0.00802 0.00004 0.00024 -0.00083 -0.00066 0.00736 D37 2.76904 -0.00096 -0.01208 -0.04480 -0.05609 2.71295 D38 -0.42556 -0.00101 -0.01355 -0.03918 -0.05192 -0.47748 D39 -1.40879 -0.00147 0.00661 -0.01088 -0.00404 -1.41284 D40 1.67979 -0.00151 0.00514 -0.00526 0.00012 1.67991 D41 0.42862 0.00326 0.01624 0.04744 0.06430 0.49293 D42 -2.76598 0.00321 0.01477 0.05305 0.06847 -2.69751 D43 0.02886 0.00085 0.00090 0.04744 0.04820 0.07706 D44 2.13379 0.00092 0.00009 0.05390 0.05387 2.18766 D45 -2.14569 0.00060 0.00023 0.05213 0.05240 -2.09329 D46 0.22191 0.00091 0.00695 -0.00016 0.00731 0.22922 D47 -3.08658 0.00088 0.00223 0.01780 0.02057 -3.06602 Item Value Threshold Converged? Maximum Force 0.017214 0.000450 NO RMS Force 0.003050 0.000300 NO Maximum Displacement 0.149589 0.001800 NO RMS Displacement 0.034777 0.001200 NO Predicted change in Energy=-2.367645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972957 -1.139168 0.082768 2 6 0 -1.649842 -1.554743 -0.042787 3 6 0 -0.597314 -0.611922 -0.141495 4 6 0 -0.903818 0.757858 -0.071152 5 6 0 -2.248146 1.165459 0.042431 6 6 0 -3.276236 0.229137 0.113485 7 1 0 0.966327 -1.285642 -1.474363 8 1 0 -3.773526 -1.873973 0.152645 9 1 0 -1.419146 -2.619003 -0.072107 10 6 0 0.769646 -1.119811 -0.375779 11 6 0 0.135787 1.838646 -0.074488 12 1 0 -2.485716 2.228392 0.079639 13 1 0 -4.310519 0.555353 0.198639 14 1 0 -0.016242 2.530454 0.783128 15 16 0 2.187960 -0.026816 0.194264 16 8 0 3.193802 -1.036613 0.361973 17 8 0 1.481403 1.380120 0.088887 18 1 0 0.938883 -2.113049 0.068805 19 1 0 0.124591 2.423840 -1.013653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392515 0.000000 3 C 2.443759 1.416499 0.000000 4 C 2.811359 2.430120 1.405414 0.000000 5 C 2.416254 2.786526 2.432726 1.409347 0.000000 6 C 1.401849 2.419050 2.819400 2.437623 1.392378 7 H 4.238404 2.994356 2.162270 3.105211 4.317569 8 H 1.088914 2.156417 3.430396 3.900238 3.402511 9 H 2.151332 1.089372 2.169931 3.415957 3.875889 10 C 3.770639 2.480721 1.476964 2.533559 3.808468 11 C 4.307713 3.834653 2.558751 1.499630 2.479917 12 H 3.402628 3.876311 3.417945 2.165089 1.089794 13 H 2.161920 3.404407 3.907187 3.423362 2.156388 14 H 4.764325 4.476564 3.326725 2.158629 2.719051 15 S 5.280608 4.137569 2.865804 3.200819 4.596043 16 O 6.173928 4.888066 3.847910 4.494242 5.879288 17 O 5.117438 4.293653 2.888317 2.470243 3.736010 18 H 4.031269 2.650595 2.158127 3.414270 4.572359 19 H 4.846852 4.463219 3.240009 2.172885 2.885952 6 7 8 9 10 6 C 0.000000 7 H 4.776522 0.000000 8 H 2.161459 5.045741 0.000000 9 H 3.405162 3.071588 2.479656 0.000000 10 C 4.292808 1.128304 4.635560 2.670319 0.000000 11 C 3.777268 3.522871 5.396097 4.721065 3.040562 12 H 2.150138 5.165265 4.300371 4.965667 4.692041 13 H 1.087846 5.833807 2.488393 4.302311 5.379982 14 H 4.046238 4.541398 5.823545 5.405227 3.909619 15 S 5.470783 2.421021 6.241237 4.449899 1.879148 16 O 6.597368 2.897549 7.020588 4.896088 2.535297 17 O 4.894946 3.132945 6.181219 4.942883 2.640486 18 H 4.822350 1.751206 4.719214 2.415811 1.101281 19 H 4.201522 3.831584 5.918342 5.357229 3.657929 11 12 13 14 15 11 C 0.000000 12 H 2.654795 0.000000 13 H 4.635847 2.478533 0.000000 14 H 1.112302 2.585428 4.762716 0.000000 15 S 2.786321 5.190602 6.524504 3.427083 0.000000 16 O 4.220079 6.557202 7.673061 4.817232 1.435108 17 O 1.430950 4.056807 5.851379 2.012009 1.577909 18 H 4.035020 5.529567 5.890114 4.794231 2.434810 19 H 1.106621 2.836757 4.962972 1.805442 3.423780 16 17 18 19 16 O 0.000000 17 O 2.974473 0.000000 18 H 2.515815 3.535105 0.000000 19 H 4.825675 2.036144 4.734781 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 2.942543 -1.145945 -0.139998 2 6 0 1.620949 -1.557543 0.011910 3 6 0 0.575489 -0.611675 0.149093 4 6 0 0.886529 0.757621 0.090174 5 6 0 2.229583 1.160988 -0.050391 6 6 0 3.251312 0.221340 -0.159249 7 1 0 -0.958521 -1.297092 1.510133 8 1 0 3.737780 -1.883138 -0.239384 9 1 0 1.386112 -2.621108 0.032184 10 6 0 -0.787731 -1.116896 0.409483 11 6 0 -0.147683 1.842706 0.133606 12 1 0 2.471094 2.223307 -0.078735 13 1 0 4.284726 0.544267 -0.264989 14 1 0 -0.013266 2.545677 -0.717853 15 16 0 -2.214363 -0.010034 -0.110880 16 8 0 -3.228629 -1.013087 -0.267995 17 8 0 -1.498965 1.392264 -0.003348 18 1 0 -0.972272 -2.103143 -0.044479 19 1 0 -0.111046 2.414775 1.080181 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3045261 0.6708661 0.5291847 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 338.0276190936 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000660 0.000245 -0.000090 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.457401445375E-01 A.U. after 17 cycles NFock= 16 Conv=0.76D-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 0.001484637 0.000045176 -0.000084598 2 6 0.001893196 0.002943377 -0.000069697 3 6 -0.002300965 -0.000197345 -0.001541715 4 6 -0.001079764 -0.001986524 0.000782616 5 6 0.000844436 -0.000633628 0.001074357 6 6 0.000746113 0.000000045 0.000039703 7 1 -0.004350769 0.002494784 0.008770181 8 1 0.000207138 -0.000034390 0.000012572 9 1 0.000056979 0.000448341 -0.000185245 10 6 0.004635904 -0.000562284 -0.009999957 11 6 -0.000865702 -0.000252037 -0.001094495 12 1 0.000018231 -0.000152586 -0.000025173 13 1 -0.000032037 0.000095232 -0.000121490 14 1 0.000273007 0.000345432 -0.000999295 15 16 0.001668888 -0.001851431 -0.001674220 16 8 -0.001398657 0.000919292 0.000655289 17 8 -0.001554739 0.001280515 0.003491002 18 1 -0.000838923 -0.001967312 0.001663392 19 1 0.000593028 -0.000934657 -0.000693224 ------------------------------------------------------------------- Cartesian Forces: Max 0.009999957 RMS 0.002277567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009664245 RMS 0.001287917 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.75D-03 DEPred=-2.37D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 1.4270D+00 8.8111D-01 Trust test= 1.16D+00 RLast= 2.94D-01 DXMaxT set to 8.81D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00728 0.01076 0.01487 0.01632 0.01748 Eigenvalues --- 0.02031 0.02052 0.02078 0.02129 0.02134 Eigenvalues --- 0.02166 0.02475 0.03242 0.05160 0.06411 Eigenvalues --- 0.07272 0.08877 0.12200 0.12489 0.12798 Eigenvalues --- 0.15999 0.16000 0.16001 0.16037 0.20953 Eigenvalues --- 0.21999 0.22302 0.22789 0.23671 0.23935 Eigenvalues --- 0.24542 0.24828 0.28301 0.31999 0.32672 Eigenvalues --- 0.32707 0.32835 0.34845 0.34892 0.34954 Eigenvalues --- 0.35053 0.39268 0.39658 0.40863 0.43302 Eigenvalues --- 0.44654 0.45875 0.46710 0.54185 0.57856 Eigenvalues --- 1.03601 RFO step: Lambda=-1.34275999D-03 EMin= 7.27977098D-03 Quartic linear search produced a step of 0.33968. Iteration 1 RMS(Cart)= 0.04777004 RMS(Int)= 0.00132551 Iteration 2 RMS(Cart)= 0.00164736 RMS(Int)= 0.00044767 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00044767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63147 -0.00171 0.00166 -0.00507 -0.00332 2.62815 R2 2.64911 -0.00065 -0.00035 -0.00112 -0.00133 2.64778 R3 2.05775 -0.00013 0.00001 -0.00047 -0.00046 2.05729 R4 2.67680 -0.00445 0.00718 -0.01425 -0.00712 2.66968 R5 2.05861 -0.00042 0.00071 -0.00166 -0.00095 2.05767 R6 2.65585 -0.00234 0.00410 -0.00844 -0.00460 2.65124 R7 2.79106 -0.00124 0.01373 -0.00313 0.01073 2.80179 R8 2.66328 -0.00154 0.00050 -0.00480 -0.00439 2.65889 R9 2.83389 -0.00077 0.00105 -0.00368 -0.00291 2.83098 R10 2.63121 -0.00114 0.00104 -0.00280 -0.00171 2.62951 R11 2.05941 -0.00015 -0.00009 -0.00056 -0.00065 2.05876 R12 2.05573 0.00005 0.00007 0.00016 0.00023 2.05596 R13 2.13219 -0.00966 -0.01793 -0.03054 -0.04846 2.08372 R14 3.55108 -0.00035 0.00997 -0.00400 0.00633 3.55741 R15 2.08112 0.00232 0.00758 0.00745 0.01503 2.09615 R16 2.10195 -0.00059 0.00048 -0.00261 -0.00213 2.09982 R17 2.70410 -0.00050 0.00339 -0.00200 0.00117 2.70527 R18 2.09121 0.00009 -0.00015 0.00053 0.00038 2.09159 R19 2.71196 -0.00155 0.00018 -0.00204 -0.00186 2.71010 R20 2.98182 0.00111 0.00227 0.00244 0.00473 2.98654 A1 2.09304 -0.00008 0.00017 0.00024 0.00046 2.09350 A2 2.09782 -0.00013 0.00017 -0.00158 -0.00144 2.09638 A3 2.09232 0.00021 -0.00034 0.00135 0.00099 2.09330 A4 2.11024 0.00046 0.00090 0.00071 0.00145 2.11170 A5 2.08886 -0.00006 -0.00266 0.00126 -0.00132 2.08754 A6 2.08406 -0.00040 0.00178 -0.00197 -0.00012 2.08395 A7 2.07509 0.00028 -0.00382 0.00136 -0.00241 2.07268 A8 2.05995 -0.00143 0.00499 -0.00283 0.00279 2.06274 A9 2.14711 0.00115 -0.00075 0.00171 0.00011 2.14722 A10 2.08741 0.00044 0.00174 0.00260 0.00460 2.09201 A11 2.15451 -0.00026 -0.00266 -0.00524 -0.00912 2.14539 A12 2.04093 -0.00017 0.00083 0.00294 0.00467 2.04560 A13 2.11056 -0.00051 0.00027 -0.00273 -0.00270 2.10786 A14 2.08607 0.00027 0.00008 0.00138 0.00155 2.08762 A15 2.08654 0.00024 -0.00030 0.00136 0.00116 2.08770 A16 2.08922 -0.00059 0.00071 -0.00190 -0.00118 2.08804 A17 2.09451 0.00038 -0.00050 0.00169 0.00117 2.09569 A18 2.09943 0.00021 -0.00020 0.00023 0.00002 2.09945 A19 1.94585 -0.00209 0.00730 -0.00956 -0.00208 1.94377 A20 2.03803 -0.00035 -0.00638 -0.01217 -0.01977 2.01826 A21 1.96961 -0.00081 -0.02282 -0.00230 -0.02604 1.94357 A22 1.82273 0.00201 0.01612 0.02014 0.03639 1.85913 A23 1.80670 0.00100 0.01649 0.01432 0.03100 1.83770 A24 1.86098 0.00065 -0.00358 -0.00580 -0.01135 1.84963 A25 1.93027 0.00035 -0.00009 0.00477 0.00502 1.93529 A26 2.00502 -0.00006 0.00098 -0.00574 -0.00645 1.99857 A27 1.95626 0.00010 -0.00061 0.00249 0.00227 1.95853 A28 1.81295 -0.00042 0.00219 -0.00349 -0.00077 1.81219 A29 1.90083 0.00007 -0.00068 0.00327 0.00247 1.90329 A30 1.85028 -0.00008 -0.00170 -0.00155 -0.00271 1.84757 A31 1.72661 0.00008 0.00246 0.00113 0.00355 1.73016 A32 1.73189 -0.00049 -0.00233 -0.00264 -0.00540 1.72649 A33 2.82098 0.00046 0.00009 0.00375 0.00389 2.82487 A34 2.36658 -0.00016 0.00102 -0.00366 -0.00427 2.36231 D1 -0.00063 0.00002 -0.00078 0.00152 0.00075 0.00012 D2 -3.13537 0.00003 -0.00320 0.00071 -0.00248 -3.13784 D3 3.13611 0.00001 -0.00038 0.00179 0.00142 3.13753 D4 0.00137 0.00002 -0.00280 0.00099 -0.00181 -0.00044 D5 -0.02024 0.00003 -0.00181 0.00279 0.00100 -0.01924 D6 3.12786 -0.00007 -0.00291 -0.00207 -0.00499 3.12287 D7 3.12619 0.00003 -0.00221 0.00253 0.00034 3.12653 D8 -0.00889 -0.00006 -0.00331 -0.00234 -0.00565 -0.01454 D9 0.03244 -0.00008 0.00174 -0.00686 -0.00518 0.02726 D10 -3.06171 -0.00018 -0.00588 -0.01236 -0.01822 -3.07994 D11 -3.11599 -0.00009 0.00412 -0.00605 -0.00196 -3.11795 D12 0.07304 -0.00019 -0.00350 -0.01154 -0.01500 0.05804 D13 -0.04318 0.00010 -0.00024 0.00785 0.00768 -0.03550 D14 3.06981 0.00018 -0.00566 0.02080 0.01521 3.08503 D15 3.04847 0.00013 0.00802 0.01350 0.02147 3.06994 D16 -0.12172 0.00021 0.00260 0.02645 0.02900 -0.09272 D17 1.48232 -0.00030 0.00239 0.03196 0.03433 1.51664 D18 -2.70800 0.00044 0.02506 0.04224 0.06671 -2.64129 D19 -0.54237 0.00034 -0.00910 0.02169 0.01347 -0.52891 D20 -1.60974 -0.00038 -0.00545 0.02624 0.02075 -1.58899 D21 0.48313 0.00037 0.01722 0.03652 0.05314 0.53627 D22 2.64875 0.00026 -0.01694 0.01597 -0.00011 2.64865 D23 0.02306 -0.00008 -0.00224 -0.00379 -0.00607 0.01699 D24 -3.12335 0.00001 0.00243 0.00019 0.00261 -3.12074 D25 -3.09176 -0.00016 0.00286 -0.01578 -0.01296 -3.10472 D26 0.04502 -0.00006 0.00753 -0.01180 -0.00428 0.04074 D27 -2.23374 -0.00054 -0.02335 -0.07785 -0.10098 -2.33473 D28 -0.18872 -0.00087 -0.01997 -0.08272 -0.10266 -0.29138 D29 1.92464 -0.00095 -0.02199 -0.08716 -0.10934 1.81529 D30 0.87995 -0.00045 -0.02863 -0.06522 -0.09363 0.78632 D31 2.92498 -0.00078 -0.02525 -0.07009 -0.09531 2.82967 D32 -1.24485 -0.00086 -0.02726 -0.07452 -0.10199 -1.34684 D33 0.00907 0.00000 0.00336 -0.00166 0.00168 0.01075 D34 -3.13905 0.00009 0.00445 0.00323 0.00768 -3.13137 D35 -3.12771 -0.00009 -0.00132 -0.00565 -0.00700 -3.13471 D36 0.00736 0.00000 -0.00022 -0.00076 -0.00099 0.00636 D37 2.71295 -0.00027 -0.01905 -0.05138 -0.06979 2.64317 D38 -0.47748 0.00005 -0.01764 -0.03642 -0.05355 -0.53103 D39 -1.41284 -0.00164 -0.00137 -0.05594 -0.05725 -1.47008 D40 1.67991 -0.00132 0.00004 -0.04098 -0.04101 1.63891 D41 0.49293 0.00053 0.02184 -0.03406 -0.01205 0.48087 D42 -2.69751 0.00086 0.02326 -0.01910 0.00419 -2.69332 D43 0.07706 0.00095 0.01637 0.08320 0.09956 0.17663 D44 2.18766 0.00106 0.01830 0.08346 0.10161 2.28928 D45 -2.09329 0.00093 0.01780 0.08498 0.10294 -1.99035 D46 0.22922 -0.00050 0.00248 -0.02405 -0.02125 0.20797 D47 -3.06602 0.00032 0.00699 0.02161 0.02887 -3.03714 Item Value Threshold Converged? Maximum Force 0.009664 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.207261 0.001800 NO RMS Displacement 0.047949 0.001200 NO Predicted change in Energy=-8.933638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962646 -1.141055 0.092555 2 6 0 -1.643064 -1.549986 -0.067719 3 6 0 -0.596802 -0.606537 -0.172856 4 6 0 -0.906997 0.758528 -0.079459 5 6 0 -2.245753 1.163992 0.072356 6 6 0 -3.269408 0.224820 0.151658 7 1 0 0.969108 -1.231556 -1.500563 8 1 0 -3.758213 -1.880340 0.168267 9 1 0 -1.411371 -2.612804 -0.116468 10 6 0 0.776020 -1.108061 -0.421989 11 6 0 0.135398 1.834125 -0.107291 12 1 0 -2.483990 2.225777 0.124833 13 1 0 -4.302865 0.547331 0.259472 14 1 0 -0.042867 2.579413 0.697372 15 16 0 2.169428 -0.036658 0.252034 16 8 0 3.154256 -1.055770 0.471651 17 8 0 1.468729 1.375514 0.140287 18 1 0 0.924491 -2.114995 0.018972 19 1 0 0.171484 2.356780 -1.082272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390758 0.000000 3 C 2.439953 1.412733 0.000000 4 C 2.804229 2.423050 1.402978 0.000000 5 C 2.414040 2.783618 2.431859 1.407023 0.000000 6 C 1.401146 2.417242 2.817674 2.432950 1.391475 7 H 4.243219 2.996311 2.146050 3.082166 4.306745 8 H 1.088669 2.153759 3.425414 3.892869 3.400690 9 H 2.148532 1.088871 2.166059 3.409053 3.872471 10 C 3.774052 2.484506 1.482644 2.536539 3.812835 11 C 4.299944 3.823179 2.548970 1.498089 2.480167 12 H 3.400840 3.873063 3.416445 2.163668 1.089449 13 H 2.162105 3.402989 3.905537 3.419269 2.155689 14 H 4.767893 4.494211 3.348794 2.160049 2.691983 15 S 5.251981 4.114304 2.856102 3.194777 4.579046 16 O 6.129232 4.852777 3.832445 4.482096 5.852083 17 O 5.096321 4.276105 2.879758 2.464353 3.721120 18 H 4.007968 2.630416 2.150948 3.408984 4.561255 19 H 4.841264 4.425462 3.193516 2.173283 2.932395 6 7 8 9 10 6 C 0.000000 7 H 4.776597 0.000000 8 H 2.161228 5.055044 0.000000 9 H 3.402396 3.080624 2.474923 0.000000 10 C 4.297805 1.102659 4.637249 2.672503 0.000000 11 C 3.774867 3.469104 5.388264 4.708265 3.027523 12 H 2.149751 5.149656 4.299503 4.961915 4.694801 13 H 1.087967 5.835740 2.489689 4.299828 5.385145 14 H 4.031437 4.514255 5.828649 5.430862 3.939672 15 S 5.446043 2.437241 6.208309 4.426561 1.882498 16 O 6.557878 2.948796 6.968083 4.859547 2.541129 17 O 4.875877 3.120709 6.158108 4.926214 2.638968 18 H 4.804282 1.758249 4.690955 2.392156 1.109237 19 H 4.231734 3.699639 5.912660 5.304241 3.578626 11 12 13 14 15 11 C 0.000000 12 H 2.658659 0.000000 13 H 4.635572 2.478631 0.000000 14 H 1.111177 2.532182 4.740116 0.000000 15 S 2.786794 5.175818 6.498590 3.454910 0.000000 16 O 4.219025 6.532890 7.630440 4.846349 1.434122 17 O 1.431570 4.043164 5.831929 2.011129 1.580411 18 H 4.029164 5.520077 5.871207 4.840814 2.433859 19 H 1.106823 2.919898 5.009409 1.806279 3.391268 16 17 18 19 16 O 0.000000 17 O 2.976902 0.000000 18 H 2.509727 3.534766 0.000000 19 H 4.791357 2.034792 4.666533 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 2.922895 -1.151324 -0.159181 2 6 0 1.606702 -1.553903 0.040254 3 6 0 0.571200 -0.605262 0.193972 4 6 0 0.887533 0.758941 0.108940 5 6 0 2.223151 1.157811 -0.082742 6 6 0 3.236967 0.213230 -0.209814 7 1 0 -0.953045 -1.238706 1.565452 8 1 0 3.710272 -1.894613 -0.272138 9 1 0 1.369411 -2.615777 0.082173 10 6 0 -0.795828 -1.101328 0.482739 11 6 0 -0.145810 1.840775 0.187099 12 1 0 2.466849 2.218662 -0.128624 13 1 0 4.268387 0.530519 -0.348279 14 1 0 0.010215 2.596120 -0.612792 15 16 0 -2.203829 -0.011554 -0.128592 16 8 0 -3.202609 -1.021076 -0.328617 17 8 0 -1.489935 1.394338 -0.021260 18 1 0 -0.966183 -2.100985 0.033217 19 1 0 -0.145141 2.349906 1.169872 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2832155 0.6759680 0.5341392 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 338.3662668706 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000587 0.000269 0.000436 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469606879172E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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 -0.000525448 -0.000167109 0.000060474 2 6 0.001799710 -0.000100059 0.000228905 3 6 0.001463470 -0.000956447 -0.001406891 4 6 0.000903801 0.000021918 0.000479655 5 6 -0.000360980 0.000353761 0.000422286 6 6 -0.000613738 0.000115879 -0.000141703 7 1 -0.000609898 0.000911867 -0.000761844 8 1 -0.000125292 -0.000095112 -0.000011643 9 1 0.000112751 -0.000182430 -0.000286035 10 6 -0.001483464 -0.000649223 0.003914129 11 6 0.000278827 0.000651101 -0.001620791 12 1 -0.000019589 0.000086138 0.000259153 13 1 -0.000042162 0.000005681 0.000156259 14 1 0.000400086 0.000587743 -0.000823159 15 16 0.001037319 -0.001006058 -0.003100590 16 8 -0.001381535 0.000615519 0.000821292 17 8 -0.000787732 0.000422554 0.003804692 18 1 -0.000041755 0.000195191 -0.001446556 19 1 -0.000004373 -0.000810915 -0.000547633 ------------------------------------------------------------------- Cartesian Forces: Max 0.003914129 RMS 0.001091087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002869117 RMS 0.000535708 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.22D-03 DEPred=-8.93D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 1.4819D+00 1.0576D+00 Trust test= 1.37D+00 RLast= 3.53D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.01088 0.01492 0.01611 0.01735 Eigenvalues --- 0.02029 0.02055 0.02083 0.02129 0.02134 Eigenvalues --- 0.02167 0.02475 0.03704 0.05218 0.06466 Eigenvalues --- 0.07247 0.08825 0.12119 0.12347 0.12872 Eigenvalues --- 0.16000 0.16000 0.16004 0.16036 0.20926 Eigenvalues --- 0.22000 0.22359 0.22833 0.23520 0.24223 Eigenvalues --- 0.24706 0.24880 0.31884 0.32649 0.32674 Eigenvalues --- 0.32833 0.34422 0.34848 0.34937 0.35049 Eigenvalues --- 0.35198 0.39179 0.39775 0.40923 0.43529 Eigenvalues --- 0.44887 0.45957 0.47212 0.54079 0.57979 Eigenvalues --- 1.03454 RFO step: Lambda=-1.12421349D-03 EMin= 3.20161324D-03 Quartic linear search produced a step of 0.72878. Iteration 1 RMS(Cart)= 0.08392579 RMS(Int)= 0.00390512 Iteration 2 RMS(Cart)= 0.00489769 RMS(Int)= 0.00115398 Iteration 3 RMS(Cart)= 0.00001072 RMS(Int)= 0.00115395 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62815 0.00085 -0.00242 0.00428 0.00217 2.63032 R2 2.64778 0.00060 -0.00097 0.00288 0.00249 2.65027 R3 2.05729 0.00016 -0.00034 0.00076 0.00042 2.05771 R4 2.66968 -0.00085 -0.00519 0.00178 -0.00366 2.66602 R5 2.05767 0.00021 -0.00069 0.00149 0.00081 2.05847 R6 2.65124 0.00043 -0.00336 0.00292 -0.00157 2.64967 R7 2.80179 -0.00287 0.00782 -0.00456 0.00343 2.80522 R8 2.65889 0.00092 -0.00320 0.00363 0.00012 2.65901 R9 2.83098 0.00044 -0.00212 0.00350 0.00060 2.83158 R10 2.62951 0.00069 -0.00124 0.00360 0.00261 2.63212 R11 2.05876 0.00010 -0.00048 0.00046 -0.00001 2.05875 R12 2.05596 0.00006 0.00017 0.00027 0.00043 2.05639 R13 2.08372 0.00054 -0.03532 0.00025 -0.03507 2.04865 R14 3.55741 -0.00065 0.00461 -0.00082 0.00456 3.56196 R15 2.09615 -0.00076 0.01096 -0.00104 0.00992 2.10607 R16 2.09982 -0.00027 -0.00155 -0.00093 -0.00248 2.09734 R17 2.70527 -0.00014 0.00085 0.00220 0.00281 2.70808 R18 2.09159 0.00010 0.00028 0.00047 0.00075 2.09235 R19 2.71010 -0.00126 -0.00136 -0.00170 -0.00306 2.70704 R20 2.98654 0.00034 0.00344 0.00239 0.00622 2.99276 A1 2.09350 -0.00004 0.00033 0.00037 0.00085 2.09435 A2 2.09638 0.00004 -0.00105 0.00019 -0.00094 2.09544 A3 2.09330 0.00001 0.00072 -0.00055 0.00009 2.09339 A4 2.11170 -0.00010 0.00106 -0.00252 -0.00216 2.10954 A5 2.08754 0.00016 -0.00096 0.00096 0.00034 2.08788 A6 2.08395 -0.00005 -0.00009 0.00155 0.00181 2.08576 A7 2.07268 0.00069 -0.00176 0.00350 0.00211 2.07478 A8 2.06274 -0.00112 0.00204 0.00348 0.00827 2.07102 A9 2.14722 0.00042 0.00008 -0.00707 -0.01019 2.13704 A10 2.09201 -0.00041 0.00335 -0.00121 0.00291 2.09493 A11 2.14539 0.00002 -0.00665 -0.00705 -0.01793 2.12746 A12 2.04560 0.00040 0.00340 0.00854 0.01520 2.06080 A13 2.10786 -0.00007 -0.00197 -0.00102 -0.00380 2.10406 A14 2.08762 0.00006 0.00113 0.00081 0.00234 2.08995 A15 2.08770 0.00001 0.00084 0.00021 0.00145 2.08915 A16 2.08804 -0.00006 -0.00086 0.00129 0.00051 2.08855 A17 2.09569 0.00002 0.00086 -0.00087 -0.00006 2.09563 A18 2.09945 0.00004 0.00002 -0.00042 -0.00046 2.09900 A19 1.94377 -0.00065 -0.00151 -0.00796 -0.00900 1.93477 A20 2.01826 0.00005 -0.01441 -0.01161 -0.02821 1.99005 A21 1.94357 0.00012 -0.01898 0.00549 -0.01338 1.93019 A22 1.85913 0.00016 0.02652 0.00356 0.03027 1.88939 A23 1.83770 -0.00002 0.02259 0.00289 0.02513 1.86283 A24 1.84963 0.00038 -0.00827 0.00950 0.00080 1.85044 A25 1.93529 0.00064 0.00366 0.00804 0.01297 1.94827 A26 1.99857 -0.00057 -0.00470 -0.00979 -0.01979 1.97878 A27 1.95853 -0.00019 0.00165 -0.00178 0.00088 1.95940 A28 1.81219 -0.00026 -0.00056 -0.00184 -0.00062 1.81157 A29 1.90329 -0.00008 0.00180 0.00069 0.00210 1.90539 A30 1.84757 0.00046 -0.00198 0.00482 0.00446 1.85202 A31 1.73016 -0.00048 0.00259 0.00110 0.00386 1.73402 A32 1.72649 0.00039 -0.00393 -0.00309 -0.00940 1.71709 A33 2.82487 0.00012 0.00284 0.00419 0.00721 2.83208 A34 2.36231 -0.00040 -0.00311 -0.00827 -0.01642 2.34589 D1 0.00012 0.00000 0.00055 0.00071 0.00125 0.00137 D2 -3.13784 0.00005 -0.00181 0.00272 0.00096 -3.13689 D3 3.13753 0.00003 0.00104 0.00234 0.00335 3.14088 D4 -0.00044 0.00008 -0.00132 0.00436 0.00306 0.00262 D5 -0.01924 0.00010 0.00073 0.00633 0.00703 -0.01222 D6 3.12287 0.00011 -0.00363 0.00650 0.00285 3.12572 D7 3.12653 0.00007 0.00025 0.00470 0.00493 3.13146 D8 -0.01454 0.00008 -0.00412 0.00487 0.00076 -0.01378 D9 0.02726 -0.00012 -0.00377 -0.01023 -0.01394 0.01332 D10 -3.07994 -0.00013 -0.01328 -0.00743 -0.02063 -3.10057 D11 -3.11795 -0.00017 -0.00143 -0.01224 -0.01365 -3.13160 D12 0.05804 -0.00018 -0.01094 -0.00944 -0.02034 0.03770 D13 -0.03550 0.00017 0.00560 0.01275 0.01830 -0.01720 D14 3.08503 0.00033 0.01109 0.02869 0.03931 3.12434 D15 3.06994 0.00015 0.01564 0.01004 0.02565 3.09559 D16 -0.09272 0.00031 0.02114 0.02598 0.04666 -0.04606 D17 1.51664 0.00027 0.02502 0.05746 0.08252 1.59916 D18 -2.64129 0.00000 0.04862 0.04703 0.09465 -2.54664 D19 -0.52891 0.00064 0.00981 0.05543 0.06544 -0.46347 D20 -1.58899 0.00025 0.01512 0.06016 0.07530 -1.51369 D21 0.53627 -0.00002 0.03873 0.04972 0.08743 0.62370 D22 2.64865 0.00062 -0.00008 0.05813 0.05822 2.70687 D23 0.01699 -0.00010 -0.00442 -0.00602 -0.01040 0.00659 D24 -3.12074 -0.00016 0.00190 -0.00869 -0.00679 -3.12753 D25 -3.10472 -0.00024 -0.00944 -0.02089 -0.03023 -3.13494 D26 0.04074 -0.00030 -0.00312 -0.02356 -0.02662 0.01412 D27 -2.33473 -0.00042 -0.07359 -0.09346 -0.16621 -2.50094 D28 -0.29138 -0.00068 -0.07482 -0.09662 -0.17108 -0.46246 D29 1.81529 -0.00065 -0.07969 -0.09890 -0.17910 1.63620 D30 0.78632 -0.00028 -0.06823 -0.07802 -0.14572 0.64060 D31 2.82967 -0.00054 -0.06946 -0.08118 -0.15059 2.67908 D32 -1.34684 -0.00050 -0.07433 -0.08346 -0.15861 -1.50545 D33 0.01075 -0.00005 0.00123 -0.00371 -0.00248 0.00827 D34 -3.13137 -0.00007 0.00560 -0.00387 0.00170 -3.12967 D35 -3.13471 0.00001 -0.00510 -0.00103 -0.00609 -3.14080 D36 0.00636 -0.00001 -0.00073 -0.00120 -0.00191 0.00446 D37 2.64317 -0.00030 -0.05086 -0.07026 -0.11970 2.52347 D38 -0.53103 0.00005 -0.03902 -0.04858 -0.08673 -0.61776 D39 -1.47008 -0.00099 -0.04172 -0.08582 -0.12758 -1.59767 D40 1.63891 -0.00065 -0.02989 -0.06415 -0.09462 1.54429 D41 0.48087 -0.00079 -0.00878 -0.07693 -0.08515 0.39573 D42 -2.69332 -0.00044 0.00305 -0.05526 -0.05218 -2.74550 D43 0.17663 0.00087 0.07256 0.10052 0.17262 0.34925 D44 2.28928 0.00116 0.07405 0.10369 0.17713 2.46641 D45 -1.99035 0.00115 0.07502 0.10561 0.18101 -1.80934 D46 0.20797 -0.00074 -0.01549 -0.02957 -0.04489 0.16308 D47 -3.03714 0.00032 0.02104 0.03816 0.05981 -2.97734 Item Value Threshold Converged? Maximum Force 0.002869 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.346682 0.001800 NO RMS Displacement 0.084493 0.001200 NO Predicted change in Energy=-9.215068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949871 -1.148674 0.109225 2 6 0 -1.633087 -1.549804 -0.097124 3 6 0 -0.595515 -0.599972 -0.204887 4 6 0 -0.908608 0.761455 -0.084442 5 6 0 -2.241989 1.162039 0.119316 6 6 0 -3.259563 0.215372 0.211066 7 1 0 0.979539 -1.102488 -1.543310 8 1 0 -3.740542 -1.893011 0.189775 9 1 0 -1.399981 -2.610656 -0.179720 10 6 0 0.782820 -1.079051 -0.477466 11 6 0 0.142876 1.825858 -0.165980 12 1 0 -2.481833 2.221753 0.199097 13 1 0 -4.290634 0.530954 0.357594 14 1 0 -0.066125 2.661768 0.533573 15 16 0 2.129753 -0.051683 0.349073 16 8 0 3.063066 -1.094440 0.655107 17 8 0 1.444302 1.370571 0.224728 18 1 0 0.917027 -2.120285 -0.103440 19 1 0 0.253302 2.228812 -1.191345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391907 0.000000 3 C 2.437773 1.410797 0.000000 4 C 2.802295 2.422178 1.402147 0.000000 5 C 2.416732 2.787776 2.433242 1.407086 0.000000 6 C 1.402463 2.419969 2.816905 2.431568 1.392858 7 H 4.263012 3.019497 2.127133 3.027817 4.274418 8 H 1.088891 2.154407 3.423288 3.891174 3.403520 9 H 2.150126 1.089297 2.165791 3.409055 3.877064 10 C 3.779159 2.490557 1.484461 2.530387 3.811575 11 C 4.299845 3.814954 2.536018 1.498406 2.491913 12 H 3.403957 3.877210 3.418119 2.165157 1.089443 13 H 2.163443 3.405713 3.905033 3.418571 2.156847 14 H 4.797451 4.537673 3.385930 2.168619 2.674917 15 S 5.202259 4.074607 2.834533 3.175022 4.542910 16 O 6.037909 4.777767 3.790686 4.445838 5.789851 17 O 5.066428 4.254702 2.868529 2.450059 3.693689 18 H 3.992763 2.613153 2.146957 3.411411 4.560992 19 H 4.833137 4.362765 3.113777 2.174489 3.013688 6 7 8 9 10 6 C 0.000000 7 H 4.773319 0.000000 8 H 2.162654 5.089958 0.000000 9 H 3.405465 3.129867 2.475837 0.000000 10 C 4.300055 1.084099 4.644195 2.683112 0.000000 11 C 3.783176 3.342492 5.388643 4.697154 2.990828 12 H 2.151877 5.105650 4.302989 4.966497 4.691590 13 H 1.088196 5.835777 2.491259 4.302825 5.387892 14 H 4.035704 4.424531 5.862213 5.485108 3.966943 15 S 5.397693 2.451183 6.154366 4.391695 1.884908 16 O 6.472126 3.028892 6.866100 4.786923 2.546071 17 O 4.843657 3.075383 6.126564 4.909551 2.632733 18 H 4.795635 1.764382 4.672320 2.369559 1.114484 19 H 4.284964 3.427661 5.903194 5.213174 3.425197 11 12 13 14 15 11 C 0.000000 12 H 2.679387 0.000000 13 H 4.648324 2.481065 0.000000 14 H 1.109865 2.478131 4.734745 0.000000 15 S 2.781748 5.143708 6.446774 3.495530 0.000000 16 O 4.210681 6.476958 7.537063 4.890368 1.432505 17 O 1.433056 4.017425 5.797594 2.010961 1.583701 18 H 4.021848 5.522416 5.861856 4.923454 2.440202 19 H 1.107221 3.068280 5.092080 1.806883 3.330858 16 17 18 19 16 O 0.000000 17 O 2.980252 0.000000 18 H 2.496645 3.545671 0.000000 19 H 4.727384 2.039687 4.531966 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 2.893108 -1.159224 -0.181616 2 6 0 1.584849 -1.551224 0.087087 3 6 0 0.562371 -0.593795 0.255064 4 6 0 0.880985 0.766016 0.130900 5 6 0 2.205944 1.157308 -0.136053 6 6 0 3.209280 0.203064 -0.287008 7 1 0 -0.947963 -1.095354 1.666456 8 1 0 3.672175 -1.909363 -0.308233 9 1 0 1.346863 -2.610806 0.172050 10 6 0 -0.804724 -1.063830 0.592323 11 6 0 -0.155695 1.838363 0.274381 12 1 0 2.450790 2.215670 -0.218555 13 1 0 4.234443 0.511361 -0.482367 14 1 0 0.025312 2.678852 -0.427485 15 16 0 -2.182316 -0.017762 -0.156581 16 8 0 -3.138925 -1.049861 -0.424430 17 8 0 -1.479022 1.397531 -0.054440 18 1 0 -0.966657 -2.100451 0.216464 19 1 0 -0.211035 2.232847 1.307464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2348878 0.6865251 0.5439635 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 338.8697504023 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002446 0.000723 -0.000478 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.483144416016E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-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 -0.000078329 0.000738412 0.000120823 2 6 0.000139424 -0.000661550 0.000875755 3 6 0.001813423 -0.001572196 -0.000786600 4 6 -0.000024731 0.002486848 -0.000323656 5 6 -0.000258010 -0.000805103 0.000190650 6 6 0.000384183 -0.000290436 -0.000369017 7 1 0.003056756 0.000386039 -0.008219789 8 1 -0.000053749 0.000099154 -0.000111054 9 1 0.000034621 0.000045865 -0.000113114 10 6 -0.006098840 -0.002368361 0.012554228 11 6 -0.000117600 0.000499444 -0.001042632 12 1 0.000117900 -0.000115516 0.000292224 13 1 0.000179554 -0.000107495 0.000229783 14 1 0.000229151 0.000405879 -0.000847802 15 16 0.001007819 -0.000210798 -0.003901948 16 8 -0.000997770 -0.000005798 0.001384228 17 8 0.000082922 0.000195526 0.003393450 18 1 0.000964563 0.002156617 -0.003236543 19 1 -0.000381286 -0.000876530 -0.000088987 ------------------------------------------------------------------- Cartesian Forces: Max 0.012554228 RMS 0.002454219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008627704 RMS 0.001058443 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= -1.35D-03 DEPred=-9.22D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 1.7786D+00 1.8127D+00 Trust test= 1.47D+00 RLast= 6.04D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.01186 0.01521 0.01602 0.01724 Eigenvalues --- 0.02030 0.02053 0.02081 0.02130 0.02133 Eigenvalues --- 0.02167 0.02512 0.03647 0.05381 0.06644 Eigenvalues --- 0.07229 0.08925 0.12132 0.12365 0.12838 Eigenvalues --- 0.16000 0.16002 0.16004 0.16036 0.20639 Eigenvalues --- 0.22001 0.22432 0.22939 0.23144 0.24093 Eigenvalues --- 0.24723 0.25019 0.31878 0.32669 0.32688 Eigenvalues --- 0.32831 0.34848 0.34917 0.34971 0.35056 Eigenvalues --- 0.38860 0.39649 0.40478 0.41901 0.44541 Eigenvalues --- 0.45912 0.46047 0.49501 0.54217 0.60815 Eigenvalues --- 1.03488 RFO step: Lambda=-1.39254167D-03 EMin= 9.70372256D-04 Quartic linear search produced a step of 1.17153. Iteration 1 RMS(Cart)= 0.12576434 RMS(Int)= 0.02547830 Iteration 2 RMS(Cart)= 0.03060113 RMS(Int)= 0.00399068 Iteration 3 RMS(Cart)= 0.00091576 RMS(Int)= 0.00391632 Iteration 4 RMS(Cart)= 0.00000251 RMS(Int)= 0.00391632 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00391632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63032 -0.00005 0.00254 -0.00196 0.00165 2.63197 R2 2.65027 -0.00064 0.00291 -0.00283 0.00209 2.65236 R3 2.05771 -0.00004 0.00049 -0.00056 -0.00007 2.05764 R4 2.66602 0.00009 -0.00429 -0.00272 -0.00793 2.65809 R5 2.05847 -0.00003 0.00094 -0.00083 0.00011 2.05858 R6 2.64967 0.00164 -0.00184 0.00217 -0.00345 2.64622 R7 2.80522 -0.00212 0.00402 -0.00601 -0.00177 2.80345 R8 2.65901 -0.00031 0.00014 -0.00420 -0.00512 2.65388 R9 2.83158 -0.00010 0.00070 -0.00169 -0.00298 2.82860 R10 2.63212 -0.00036 0.00306 -0.00239 0.00160 2.63372 R11 2.05875 -0.00012 -0.00001 -0.00094 -0.00096 2.05779 R12 2.05639 -0.00017 0.00051 -0.00077 -0.00026 2.05613 R13 2.04865 0.00863 -0.04109 0.02037 -0.02072 2.02793 R14 3.56196 -0.00037 0.00534 0.00038 0.00759 3.56955 R15 2.10607 -0.00298 0.01162 -0.00768 0.00394 2.11001 R16 2.09734 -0.00027 -0.00290 -0.00182 -0.00472 2.09262 R17 2.70808 0.00063 0.00329 0.00405 0.00695 2.71503 R18 2.09235 -0.00027 0.00088 -0.00144 -0.00056 2.09178 R19 2.70704 -0.00035 -0.00358 -0.00080 -0.00438 2.70266 R20 2.99276 0.00015 0.00729 0.00288 0.01154 3.00431 A1 2.09435 0.00016 0.00099 0.00108 0.00254 2.09689 A2 2.09544 0.00002 -0.00110 -0.00006 -0.00140 2.09404 A3 2.09339 -0.00018 0.00011 -0.00102 -0.00114 2.09225 A4 2.10954 -0.00034 -0.00253 -0.00322 -0.00825 2.10129 A5 2.08788 0.00023 0.00040 0.00185 0.00351 2.09139 A6 2.08576 0.00011 0.00212 0.00136 0.00474 2.09050 A7 2.07478 0.00026 0.00247 0.00262 0.00665 2.08143 A8 2.07102 -0.00023 0.00969 0.00753 0.02721 2.09822 A9 2.13704 -0.00002 -0.01193 -0.01000 -0.03359 2.10345 A10 2.09493 -0.00074 0.00341 -0.00125 0.00458 2.09951 A11 2.12746 0.00025 -0.02101 -0.00849 -0.04342 2.08404 A12 2.06080 0.00049 0.01781 0.00975 0.03867 2.09947 A13 2.10406 0.00027 -0.00446 -0.00107 -0.00829 2.09576 A14 2.08995 -0.00019 0.00274 0.00006 0.00418 2.09413 A15 2.08915 -0.00008 0.00170 0.00104 0.00412 2.09327 A16 2.08855 0.00040 0.00060 0.00194 0.00288 2.09143 A17 2.09563 -0.00025 -0.00007 -0.00121 -0.00146 2.09417 A18 2.09900 -0.00015 -0.00053 -0.00071 -0.00142 2.09758 A19 1.93477 0.00112 -0.01054 0.00225 -0.00810 1.92668 A20 1.99005 -0.00009 -0.03305 -0.01298 -0.05199 1.93806 A21 1.93019 0.00106 -0.01568 0.01386 0.00116 1.93135 A22 1.88939 -0.00129 0.03546 -0.00875 0.02629 1.91568 A23 1.86283 -0.00087 0.02945 -0.00556 0.02270 1.88553 A24 1.85044 -0.00008 0.00094 0.01154 0.01443 1.86487 A25 1.94827 0.00046 0.01520 0.00682 0.02695 1.97522 A26 1.97878 -0.00039 -0.02318 -0.01019 -0.05063 1.92815 A27 1.95940 -0.00051 0.00103 -0.00433 -0.00091 1.95849 A28 1.81157 -0.00010 -0.00072 0.00131 0.00687 1.81844 A29 1.90539 -0.00006 0.00246 0.00017 0.00135 1.90675 A30 1.85202 0.00064 0.00522 0.00680 0.01682 1.86885 A31 1.73402 -0.00048 0.00452 0.00181 0.00764 1.74166 A32 1.71709 0.00082 -0.01101 -0.00415 -0.02417 1.69292 A33 2.83208 -0.00034 0.00844 0.00231 0.01018 2.84226 A34 2.34589 -0.00076 -0.01924 -0.01413 -0.04970 2.29619 D1 0.00137 -0.00005 0.00147 -0.00308 -0.00173 -0.00035 D2 -3.13689 -0.00001 0.00112 -0.00211 -0.00087 -3.13776 D3 3.14088 -0.00003 0.00393 -0.00205 0.00172 -3.14059 D4 0.00262 0.00002 0.00358 -0.00109 0.00258 0.00519 D5 -0.01222 0.00007 0.00823 0.00367 0.01173 -0.00048 D6 3.12572 0.00018 0.00334 0.00809 0.01146 3.13718 D7 3.13146 0.00005 0.00578 0.00265 0.00829 3.13975 D8 -0.01378 0.00016 0.00089 0.00707 0.00802 -0.00577 D9 0.01332 -0.00003 -0.01633 -0.00222 -0.01813 -0.00480 D10 -3.10057 -0.00008 -0.02417 -0.00828 -0.03222 -3.13278 D11 -3.13160 -0.00007 -0.01599 -0.00319 -0.01899 3.13260 D12 0.03770 -0.00012 -0.02383 -0.00924 -0.03307 0.00462 D13 -0.01720 0.00009 0.02144 0.00688 0.02802 0.01082 D14 3.12434 0.00009 0.04605 0.00361 0.04739 -3.11146 D15 3.09559 0.00014 0.03005 0.01348 0.04317 3.13876 D16 -0.04606 0.00014 0.05467 0.01021 0.06254 0.01648 D17 1.59916 0.00096 0.09667 0.07785 0.17452 1.77368 D18 -2.54664 0.00006 0.11088 0.05851 0.16589 -2.38075 D19 -0.46347 0.00067 0.07667 0.07456 0.15070 -0.31277 D20 -1.51369 0.00091 0.08822 0.07134 0.15956 -1.35413 D21 0.62370 0.00000 0.10243 0.05200 0.15093 0.77463 D22 2.70687 0.00061 0.06821 0.06805 0.13574 2.84261 D23 0.00659 -0.00007 -0.01218 -0.00638 -0.01834 -0.01175 D24 -3.12753 -0.00021 -0.00795 -0.01074 -0.01870 3.13696 D25 -3.13494 -0.00007 -0.03541 -0.00323 -0.03788 3.11036 D26 0.01412 -0.00021 -0.03118 -0.00760 -0.03824 -0.02412 D27 -2.50094 -0.00044 -0.19472 -0.07520 -0.26690 -2.76784 D28 -0.46246 -0.00051 -0.20042 -0.07561 -0.27406 -0.73651 D29 1.63620 -0.00033 -0.20982 -0.07731 -0.28860 1.34759 D30 0.64060 -0.00043 -0.17072 -0.07840 -0.24753 0.39306 D31 2.67908 -0.00050 -0.17642 -0.07881 -0.25469 2.42439 D32 -1.50545 -0.00032 -0.18582 -0.08051 -0.26924 -1.77469 D33 0.00827 -0.00002 -0.00291 0.00101 -0.00177 0.00650 D34 -3.12967 -0.00013 0.00200 -0.00341 -0.00149 -3.13116 D35 -3.14080 0.00012 -0.00713 0.00537 -0.00141 3.14098 D36 0.00446 0.00001 -0.00223 0.00094 -0.00113 0.00333 D37 2.52347 -0.00048 -0.14023 -0.07119 -0.20588 2.31759 D38 -0.61776 -0.00009 -0.10161 -0.04618 -0.14468 -0.76244 D39 -1.59767 -0.00007 -0.14947 -0.08394 -0.23277 -1.83044 D40 1.54429 0.00032 -0.11085 -0.05893 -0.17158 1.37271 D41 0.39573 -0.00170 -0.09975 -0.08873 -0.18582 0.20991 D42 -2.74550 -0.00132 -0.06113 -0.06372 -0.12462 -2.87012 D43 0.34925 0.00063 0.20223 0.08230 0.28109 0.63034 D44 2.46641 0.00092 0.20751 0.08588 0.29056 2.75696 D45 -1.80934 0.00107 0.21205 0.08939 0.30217 -1.50717 D46 0.16308 -0.00055 -0.05259 -0.02292 -0.07504 0.08803 D47 -2.97734 0.00068 0.07006 0.05811 0.13085 -2.84649 Item Value Threshold Converged? Maximum Force 0.008628 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.577793 0.001800 NO RMS Displacement 0.149775 0.001200 NO Predicted change in Energy=-1.621060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.923821 -1.161003 0.144344 2 6 0 -1.615962 -1.550877 -0.133758 3 6 0 -0.597132 -0.588741 -0.255431 4 6 0 -0.913441 0.766453 -0.099561 5 6 0 -2.231176 1.157804 0.187991 6 6 0 -3.234892 0.198087 0.305938 7 1 0 1.012598 -0.840557 -1.599750 8 1 0 -3.707069 -1.911571 0.238031 9 1 0 -1.380937 -2.606851 -0.261743 10 6 0 0.792480 -1.007496 -0.562782 11 6 0 0.160378 1.795749 -0.266779 12 1 0 -2.470705 2.212752 0.312471 13 1 0 -4.258226 0.500135 0.519070 14 1 0 -0.077202 2.757617 0.227818 15 16 0 2.035142 -0.075413 0.511950 16 8 0 2.848968 -1.168351 0.946241 17 8 0 1.374275 1.363409 0.368625 18 1 0 0.932356 -2.094721 -0.350412 19 1 0 0.399300 1.982095 -1.331425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392780 0.000000 3 C 2.429153 1.406601 0.000000 4 C 2.795747 2.421719 1.400321 0.000000 5 C 2.420439 2.796241 2.432518 1.404374 0.000000 6 C 1.403567 2.423456 2.809272 2.424171 1.393705 7 H 4.317399 3.092412 2.112305 2.922785 4.208507 8 H 1.088856 2.154311 3.415420 3.884602 3.406145 9 H 2.153108 1.089356 2.164984 3.409404 3.885587 10 C 3.786091 2.505977 1.483524 2.504324 3.794032 11 C 4.292282 3.791172 2.501947 1.496829 2.516608 12 H 3.408196 3.885178 3.417770 2.164861 1.088938 13 H 2.163431 3.407989 3.897321 3.411922 2.156634 14 H 4.844150 4.589297 3.420814 2.184309 2.683392 15 S 5.089691 3.990551 2.789488 3.126792 4.452779 16 O 5.828223 4.609590 3.695344 4.358083 5.638599 17 O 4.989647 4.205588 2.843726 2.410227 3.615823 18 H 3.998339 2.614695 2.148565 3.414120 4.569106 19 H 4.806255 4.239998 2.959702 2.172226 3.147616 6 7 8 9 10 6 C 0.000000 7 H 4.769863 0.000000 8 H 2.162918 5.176848 0.000000 9 H 3.409851 3.261758 2.478725 0.000000 10 C 4.292765 1.073137 4.658819 2.715198 0.000000 11 C 3.795838 3.074605 5.381096 4.664607 2.888833 12 H 2.154739 5.011255 4.306295 4.974524 4.667381 13 H 1.088058 5.836817 2.489795 4.306021 5.380798 14 H 4.065502 4.180254 5.914165 5.542284 3.944297 15 S 5.281146 2.467857 6.034856 4.321617 1.888925 16 O 6.268213 3.156228 6.635929 4.628240 2.555810 17 O 4.754610 2.977041 6.046701 4.873553 2.612890 18 H 4.801429 1.772064 4.680179 2.370963 1.116568 19 H 4.367035 2.900947 5.872486 5.037051 3.111761 11 12 13 14 15 11 C 0.000000 12 H 2.726173 0.000000 13 H 4.671213 2.484144 0.000000 14 H 1.107367 2.456196 4.760463 0.000000 15 S 2.760871 5.057485 6.319635 3.545249 0.000000 16 O 4.181605 6.335017 7.312901 4.948922 1.430187 17 O 1.436733 3.938071 5.700257 2.017530 1.589810 18 H 3.967203 5.529427 5.867829 4.989864 2.457114 19 H 1.106924 3.315498 5.226192 1.805472 3.210506 16 17 18 19 16 O 0.000000 17 O 2.986331 0.000000 18 H 2.492563 3.559631 0.000000 19 H 4.594991 2.055120 4.226933 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 2.828247 -1.170183 -0.211132 2 6 0 1.541338 -1.543347 0.168933 3 6 0 0.544980 -0.569010 0.359891 4 6 0 0.862808 0.781373 0.169238 5 6 0 2.158860 1.155833 -0.221013 6 6 0 3.140458 0.184111 -0.407124 7 1 0 -0.960181 -0.792859 1.824887 8 1 0 3.594092 -1.930130 -0.357993 9 1 0 1.305593 -2.595651 0.323130 10 6 0 -0.821517 -0.969922 0.775581 11 6 0 -0.184193 1.823815 0.409241 12 1 0 2.399352 2.207088 -0.372050 13 1 0 4.147709 0.473118 -0.700025 14 1 0 0.025162 2.779280 -0.109911 15 16 0 -2.132546 -0.031993 -0.209065 16 8 0 -2.988622 -1.118953 -0.571123 17 8 0 -1.447493 1.400375 -0.128321 18 1 0 -0.988666 -2.057059 0.583436 19 1 0 -0.339292 2.020698 1.487417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1422122 0.7126091 0.5685821 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 340.2719401383 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.007812 0.002172 -0.001771 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.500835336629E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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 -0.000424864 0.001358704 0.000329018 2 6 -0.001332466 -0.001982402 0.001406826 3 6 0.002880534 -0.004147185 -0.000220274 4 6 -0.002490517 0.006392693 -0.002101218 5 6 -0.000374492 -0.000706234 0.000076142 6 6 0.000285513 -0.001050574 -0.000169826 7 1 0.006371292 0.001931262 -0.012244178 8 1 -0.000155403 0.000123537 -0.000165494 9 1 0.000029049 0.000175611 0.000180189 10 6 -0.009165197 -0.008001287 0.015012001 11 6 -0.001054968 0.001323862 0.001310329 12 1 0.000155801 -0.000045221 0.000110218 13 1 0.000082467 -0.000140181 0.000172342 14 1 -0.000013974 -0.000228606 -0.000490344 15 16 0.002360662 0.000081034 -0.004718913 16 8 -0.000993428 -0.000911148 0.002518202 17 8 0.002173111 0.002058618 0.001991686 18 1 0.001846106 0.004232841 -0.003400909 19 1 -0.000179228 -0.000465324 0.000404202 ------------------------------------------------------------------- Cartesian Forces: Max 0.015012001 RMS 0.003612040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013438784 RMS 0.001763219 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= -1.77D-03 DEPred=-1.62D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 2.9912D+00 3.1223D+00 Trust test= 1.09D+00 RLast= 1.04D+00 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.01263 0.01578 0.01601 0.01705 Eigenvalues --- 0.02030 0.02055 0.02080 0.02130 0.02133 Eigenvalues --- 0.02167 0.02672 0.03700 0.05751 0.07005 Eigenvalues --- 0.07197 0.08661 0.11890 0.12038 0.12337 Eigenvalues --- 0.16000 0.16002 0.16004 0.16036 0.19845 Eigenvalues --- 0.22001 0.22266 0.22602 0.22807 0.23312 Eigenvalues --- 0.24522 0.24713 0.31648 0.32669 0.32688 Eigenvalues --- 0.32850 0.34849 0.34918 0.34970 0.35057 Eigenvalues --- 0.37561 0.39139 0.39567 0.41161 0.44337 Eigenvalues --- 0.45505 0.45947 0.48648 0.53780 0.62459 Eigenvalues --- 1.03599 RFO step: Lambda=-1.09202375D-03 EMin= 1.59449250D-03 Quartic linear search produced a step of 0.12061. Iteration 1 RMS(Cart)= 0.04690867 RMS(Int)= 0.00133717 Iteration 2 RMS(Cart)= 0.00164678 RMS(Int)= 0.00053821 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00053820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63197 0.00042 0.00020 0.00093 0.00127 2.63324 R2 2.65236 -0.00095 0.00025 -0.00086 -0.00034 2.65202 R3 2.05764 0.00001 -0.00001 0.00015 0.00014 2.05778 R4 2.65809 0.00211 -0.00096 -0.00092 -0.00200 2.65609 R5 2.05858 -0.00019 0.00001 -0.00072 -0.00070 2.05788 R6 2.64622 0.00597 -0.00042 0.00951 0.00854 2.65477 R7 2.80345 0.00041 -0.00021 -0.00647 -0.00666 2.79680 R8 2.65388 -0.00007 -0.00062 -0.00057 -0.00132 2.65256 R9 2.82860 0.00115 -0.00036 0.00426 0.00359 2.83219 R10 2.63372 0.00018 0.00019 0.00085 0.00117 2.63489 R11 2.05779 -0.00007 -0.00012 -0.00012 -0.00023 2.05756 R12 2.05613 -0.00008 -0.00003 0.00003 0.00000 2.05613 R13 2.02793 0.01344 -0.00250 0.02341 0.02091 2.04885 R14 3.56955 0.00099 0.00092 0.00265 0.00378 3.57333 R15 2.11001 -0.00454 0.00048 -0.01043 -0.00995 2.10005 R16 2.09262 -0.00041 -0.00057 -0.00209 -0.00266 2.08996 R17 2.71503 0.00234 0.00084 0.00532 0.00617 2.72120 R18 2.09178 -0.00051 -0.00007 -0.00122 -0.00128 2.09050 R19 2.70266 0.00090 -0.00053 -0.00015 -0.00068 2.70198 R20 3.00431 0.00195 0.00139 0.00535 0.00700 3.01130 A1 2.09689 0.00066 0.00031 0.00158 0.00195 2.09884 A2 2.09404 -0.00016 -0.00017 -0.00020 -0.00040 2.09365 A3 2.09225 -0.00050 -0.00014 -0.00139 -0.00155 2.09070 A4 2.10129 -0.00029 -0.00100 -0.00224 -0.00357 2.09771 A5 2.09139 0.00018 0.00042 0.00217 0.00276 2.09416 A6 2.09050 0.00010 0.00057 0.00007 0.00081 2.09131 A7 2.08143 -0.00074 0.00080 0.00165 0.00267 2.08411 A8 2.09822 0.00086 0.00328 0.00542 0.01006 2.10828 A9 2.10345 -0.00012 -0.00405 -0.00697 -0.01265 2.09079 A10 2.09951 -0.00103 0.00055 -0.00223 -0.00134 2.09817 A11 2.08404 0.00013 -0.00524 -0.00608 -0.01332 2.07073 A12 2.09947 0.00091 0.00466 0.00866 0.01482 2.11429 A13 2.09576 0.00051 -0.00100 -0.00048 -0.00185 2.09391 A14 2.09413 -0.00038 0.00050 -0.00031 0.00037 2.09450 A15 2.09327 -0.00013 0.00050 0.00083 0.00150 2.09477 A16 2.09143 0.00089 0.00035 0.00168 0.00207 2.09350 A17 2.09417 -0.00056 -0.00018 -0.00129 -0.00149 2.09268 A18 2.09758 -0.00034 -0.00017 -0.00038 -0.00057 2.09700 A19 1.92668 0.00280 -0.00098 0.00329 0.00207 1.92875 A20 1.93806 -0.00054 -0.00627 -0.00814 -0.01515 1.92291 A21 1.93135 0.00186 0.00014 0.01970 0.02027 1.95162 A22 1.91568 -0.00259 0.00317 -0.01529 -0.01232 1.90336 A23 1.88553 -0.00149 0.00274 -0.01108 -0.00845 1.87708 A24 1.86487 -0.00022 0.00174 0.01143 0.01361 1.87848 A25 1.97522 0.00012 0.00325 0.00533 0.00931 1.98454 A26 1.92815 0.00037 -0.00611 -0.00375 -0.01217 1.91598 A27 1.95849 -0.00052 -0.00011 -0.00308 -0.00295 1.95554 A28 1.81844 0.00012 0.00083 0.00269 0.00435 1.82279 A29 1.90675 0.00008 0.00016 -0.00073 -0.00075 1.90600 A30 1.86885 -0.00013 0.00203 -0.00033 0.00233 1.87117 A31 1.74166 -0.00041 0.00092 -0.00011 0.00043 1.74209 A32 1.69292 0.00221 -0.00291 0.00157 -0.00297 1.68995 A33 2.84226 -0.00192 0.00123 -0.00663 -0.00597 2.83629 A34 2.29619 -0.00153 -0.00599 -0.01465 -0.02255 2.27364 D1 -0.00035 -0.00012 -0.00021 -0.00436 -0.00461 -0.00497 D2 -3.13776 -0.00008 -0.00011 -0.00357 -0.00365 -3.14141 D3 -3.14059 -0.00012 0.00021 -0.00349 -0.00333 3.13927 D4 0.00519 -0.00007 0.00031 -0.00271 -0.00237 0.00282 D5 -0.00048 -0.00001 0.00142 0.00248 0.00386 0.00337 D6 3.13718 0.00017 0.00138 0.00631 0.00772 -3.13828 D7 3.13975 -0.00001 0.00100 0.00162 0.00258 -3.14086 D8 -0.00577 0.00017 0.00097 0.00544 0.00644 0.00067 D9 -0.00480 0.00022 -0.00219 0.00224 0.00018 -0.00462 D10 -3.13278 0.00003 -0.00389 -0.00589 -0.00973 3.14068 D11 3.13260 0.00017 -0.00229 0.00146 -0.00077 3.13183 D12 0.00462 -0.00002 -0.00399 -0.00668 -0.01068 -0.00606 D13 0.01082 -0.00018 0.00338 0.00173 0.00501 0.01583 D14 -3.11146 -0.00075 0.00572 -0.01959 -0.01407 -3.12552 D15 3.13876 0.00002 0.00521 0.00999 0.01500 -3.12942 D16 0.01648 -0.00056 0.00754 -0.01133 -0.00408 0.01240 D17 1.77368 0.00144 0.02105 0.06100 0.08201 1.85569 D18 -2.38075 -0.00029 0.02001 0.03836 0.05782 -2.32293 D19 -0.31277 0.00029 0.01818 0.06006 0.07807 -0.23470 D20 -1.35413 0.00125 0.01924 0.05269 0.07194 -1.28218 D21 0.77463 -0.00047 0.01820 0.03005 0.04775 0.82238 D22 2.84261 0.00011 0.01637 0.05175 0.06800 2.91061 D23 -0.01175 0.00004 -0.00221 -0.00358 -0.00575 -0.01750 D24 3.13696 -0.00020 -0.00226 -0.00970 -0.01199 3.12497 D25 3.11036 0.00061 -0.00457 0.01776 0.01349 3.12385 D26 -0.02412 0.00037 -0.00461 0.01164 0.00725 -0.01687 D27 -2.76784 -0.00001 -0.03219 -0.02704 -0.05884 -2.82668 D28 -0.73651 0.00046 -0.03305 -0.02280 -0.05567 -0.79218 D29 1.34759 0.00020 -0.03481 -0.02780 -0.06281 1.28479 D30 0.39306 -0.00056 -0.02986 -0.04824 -0.07791 0.31515 D31 2.42439 -0.00010 -0.03072 -0.04400 -0.07474 2.34965 D32 -1.77469 -0.00036 -0.03247 -0.04899 -0.08188 -1.85657 D33 0.00650 0.00006 -0.00021 0.00149 0.00134 0.00784 D34 -3.13116 -0.00012 -0.00018 -0.00234 -0.00253 -3.13369 D35 3.14098 0.00030 -0.00017 0.00761 0.00758 -3.13462 D36 0.00333 0.00012 -0.00014 0.00378 0.00371 0.00704 D37 2.31759 -0.00061 -0.02483 -0.04591 -0.07027 2.24733 D38 -0.76244 0.00017 -0.01745 -0.02042 -0.03739 -0.79984 D39 -1.83044 0.00080 -0.02807 -0.05763 -0.08566 -1.91610 D40 1.37271 0.00158 -0.02069 -0.03214 -0.05279 1.31992 D41 0.20991 -0.00243 -0.02241 -0.07237 -0.09463 0.11527 D42 -2.87012 -0.00165 -0.01503 -0.04688 -0.06176 -2.93189 D43 0.63034 -0.00029 0.03390 0.03356 0.06689 0.69723 D44 2.75696 0.00012 0.03504 0.03953 0.07409 2.83106 D45 -1.50717 0.00021 0.03644 0.03980 0.07627 -1.43090 D46 0.08803 0.00003 -0.00905 -0.01251 -0.02139 0.06664 D47 -2.84649 0.00140 0.01578 0.06985 0.08579 -2.76070 Item Value Threshold Converged? Maximum Force 0.013439 0.000450 NO RMS Force 0.001763 0.000300 NO Maximum Displacement 0.189338 0.001800 NO RMS Displacement 0.047098 0.001200 NO Predicted change in Energy=-6.777700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915107 -1.165911 0.162591 2 6 0 -1.610281 -1.554895 -0.133770 3 6 0 -0.599219 -0.588620 -0.273814 4 6 0 -0.917728 0.770726 -0.117893 5 6 0 -2.230574 1.157414 0.193888 6 6 0 -3.227563 0.192080 0.329117 7 1 0 1.031762 -0.748206 -1.617210 8 1 0 -3.695908 -1.917565 0.268111 9 1 0 -1.372726 -2.609858 -0.262252 10 6 0 0.791304 -0.986841 -0.587293 11 6 0 0.169269 1.787821 -0.291526 12 1 0 -2.470324 2.210843 0.329249 13 1 0 -4.247703 0.489161 0.563481 14 1 0 -0.071442 2.774862 0.145456 15 16 0 2.000603 -0.086014 0.553631 16 8 0 2.760229 -1.199191 1.031344 17 8 0 1.351522 1.362400 0.411954 18 1 0 0.949166 -2.078347 -0.450605 19 1 0 0.449657 1.918659 -1.353618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393452 0.000000 3 C 2.426324 1.405542 0.000000 4 C 2.796204 2.426602 1.404842 0.000000 5 C 2.422273 2.801561 2.434892 1.403673 0.000000 6 C 1.403389 2.425240 2.807350 2.422805 1.394326 7 H 4.349706 3.135560 2.119028 2.890608 4.189785 8 H 1.088930 2.154734 3.413101 3.885124 3.407082 9 H 2.155090 1.088984 2.164220 3.414119 3.890541 10 C 3.785746 2.509180 1.480001 2.496030 3.786795 11 C 4.294663 3.790177 2.497671 1.498731 2.528297 12 H 3.409997 3.890354 3.420777 2.164354 1.088814 13 H 2.162357 3.408859 3.895396 3.410613 2.156843 14 H 4.859673 4.603563 3.430357 2.191373 2.698210 15 S 5.048098 3.958361 2.774230 3.114740 4.424747 16 O 5.741540 4.537111 3.655424 4.327666 5.582386 17 O 4.965748 4.192935 2.842911 2.404228 3.594577 18 H 4.017605 2.631569 2.155931 3.422456 4.582168 19 H 4.809896 4.218644 2.924477 2.171293 3.187147 6 7 8 9 10 6 C 0.000000 7 H 4.776419 0.000000 8 H 2.161867 5.222327 0.000000 9 H 3.411891 3.329147 2.481478 0.000000 10 C 4.287302 1.084202 4.661871 2.724493 0.000000 11 C 3.803953 2.988773 5.383556 4.660278 2.858873 12 H 2.156111 4.980892 4.306919 4.979333 4.658696 13 H 1.088057 5.844591 2.486775 4.307116 5.375356 14 H 4.082352 4.090973 5.930486 5.554708 3.928315 15 S 5.240369 2.467732 5.990521 4.291247 1.890926 16 O 6.187278 3.194656 6.540664 4.554634 2.557684 17 O 4.727000 2.945235 6.021246 4.863631 2.613670 18 H 4.817455 1.771176 4.703096 2.389385 1.111301 19 H 4.397116 2.742352 5.876421 5.001962 3.024219 11 12 13 14 15 11 C 0.000000 12 H 2.744406 0.000000 13 H 4.682649 2.485585 0.000000 14 H 1.105959 2.471140 4.779156 0.000000 15 S 2.753059 5.031411 6.274731 3.555923 0.000000 16 O 4.169569 6.283308 7.223610 4.959461 1.429827 17 O 1.439996 3.915763 5.668935 2.022597 1.593512 18 H 3.947252 5.540599 5.884548 4.995054 2.466455 19 H 1.106244 3.382855 5.271046 1.803289 3.172026 16 17 18 19 16 O 0.000000 17 O 2.988285 0.000000 18 H 2.499808 3.569963 0.000000 19 H 4.554973 2.059133 4.128074 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 2.803560 -1.174878 -0.220395 2 6 0 1.523661 -1.541995 0.190447 3 6 0 0.538668 -0.560641 0.396066 4 6 0 0.858312 0.791608 0.189109 5 6 0 2.144893 1.156058 -0.237720 6 6 0 3.116275 0.175908 -0.437392 7 1 0 -0.976486 -0.675937 1.872987 8 1 0 3.564387 -1.938130 -0.376465 9 1 0 1.285813 -2.591442 0.357710 10 6 0 -0.825304 -0.935603 0.831252 11 6 0 -0.198982 1.825324 0.433562 12 1 0 2.384338 2.203823 -0.411992 13 1 0 4.116626 0.455847 -0.761119 14 1 0 0.015563 2.801424 -0.040088 15 16 0 -2.115220 -0.039586 -0.221779 16 8 0 -2.924417 -1.151209 -0.614080 17 8 0 -1.440396 1.402717 -0.161317 18 1 0 -1.006228 -2.027239 0.728365 19 1 0 -0.388482 1.978289 1.512667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1036126 0.7229163 0.5775182 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 340.6401365354 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004279 0.001161 -0.000955 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510233800655E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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 -0.000534494 0.001402025 0.000343637 2 6 -0.001324682 -0.001138219 0.001045951 3 6 0.001483751 -0.001752611 0.000362958 4 6 -0.001715992 0.004409415 -0.001395170 5 6 0.000880530 -0.000731264 -0.000127569 6 6 0.000291563 -0.001264797 -0.000150339 7 1 0.004895774 0.001553910 -0.007296615 8 1 -0.000098835 0.000046149 -0.000097449 9 1 -0.000032003 0.000081387 0.000252439 10 6 -0.006098746 -0.005733066 0.007480900 11 6 -0.002191887 0.000022349 0.002064618 12 1 0.000072036 -0.000039103 -0.000148341 13 1 0.000043846 -0.000045686 0.000042818 14 1 -0.000234988 -0.000499205 0.000001007 15 16 0.003408963 -0.000192730 -0.004920765 16 8 -0.001284187 -0.001023965 0.003297350 17 8 0.001081092 0.002007708 0.000732175 18 1 0.001309044 0.003027617 -0.001719677 19 1 0.000049215 -0.000129912 0.000232071 ------------------------------------------------------------------- Cartesian Forces: Max 0.007480900 RMS 0.002382409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008359094 RMS 0.001222322 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 7 8 DE= -9.40D-04 DEPred=-6.78D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 5.0306D+00 1.0158D+00 Trust test= 1.39D+00 RLast= 3.39D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.01018 0.01514 0.01596 0.01692 Eigenvalues --- 0.02030 0.02056 0.02084 0.02126 0.02132 Eigenvalues --- 0.02167 0.02401 0.03842 0.05693 0.07113 Eigenvalues --- 0.07222 0.08125 0.10722 0.11840 0.12223 Eigenvalues --- 0.15998 0.16000 0.16005 0.16036 0.18684 Eigenvalues --- 0.20833 0.22001 0.22437 0.22572 0.23011 Eigenvalues --- 0.24290 0.24814 0.29984 0.32353 0.32681 Eigenvalues --- 0.32719 0.33182 0.34850 0.34920 0.34972 Eigenvalues --- 0.35062 0.38635 0.39569 0.40859 0.43130 Eigenvalues --- 0.45153 0.46186 0.47705 0.53723 0.56162 Eigenvalues --- 1.03499 RFO step: Lambda=-1.25125884D-03 EMin= 2.30910196D-03 Quartic linear search produced a step of 1.15192. Iteration 1 RMS(Cart)= 0.04547388 RMS(Int)= 0.00465555 Iteration 2 RMS(Cart)= 0.00356953 RMS(Int)= 0.00102392 Iteration 3 RMS(Cart)= 0.00007822 RMS(Int)= 0.00102232 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00102232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 0.00028 0.00146 0.00077 0.00228 2.63553 R2 2.65202 -0.00134 -0.00039 -0.00528 -0.00562 2.64640 R3 2.05778 0.00003 0.00016 0.00035 0.00051 2.05829 R4 2.65609 0.00188 -0.00231 0.00339 0.00109 2.65718 R5 2.05788 -0.00012 -0.00081 -0.00068 -0.00148 2.05640 R6 2.65477 0.00328 0.00984 0.00831 0.01718 2.67195 R7 2.79680 0.00149 -0.00767 -0.00482 -0.01219 2.78460 R8 2.65256 -0.00109 -0.00153 -0.00389 -0.00546 2.64710 R9 2.83219 -0.00055 0.00414 -0.00288 0.00006 2.83226 R10 2.63489 0.00009 0.00135 0.00001 0.00136 2.63625 R11 2.05756 -0.00007 -0.00027 0.00000 -0.00027 2.05729 R12 2.05613 -0.00004 0.00000 0.00009 0.00009 2.05622 R13 2.04885 0.00836 0.02409 0.03202 0.05611 2.10496 R14 3.57333 0.00084 0.00436 0.00045 0.00556 3.57890 R15 2.10005 -0.00300 -0.01147 -0.01454 -0.02601 2.07404 R16 2.08996 -0.00039 -0.00307 -0.00143 -0.00450 2.08546 R17 2.72120 0.00141 0.00710 0.00263 0.00969 2.73089 R18 2.09050 -0.00023 -0.00148 -0.00060 -0.00208 2.08842 R19 2.70198 0.00122 -0.00078 0.00247 0.00168 2.70367 R20 3.01130 0.00200 0.00806 0.00439 0.01326 3.02456 A1 2.09884 0.00026 0.00224 -0.00082 0.00138 2.10022 A2 2.09365 -0.00005 -0.00046 0.00086 0.00042 2.09406 A3 2.09070 -0.00021 -0.00179 -0.00003 -0.00180 2.08890 A4 2.09771 -0.00002 -0.00412 0.00275 -0.00145 2.09626 A5 2.09416 -0.00005 0.00318 -0.00091 0.00231 2.09647 A6 2.09131 0.00007 0.00093 -0.00184 -0.00087 2.09044 A7 2.08411 -0.00096 0.00308 -0.00326 -0.00028 2.08383 A8 2.10828 0.00091 0.01158 -0.00365 0.00810 2.11638 A9 2.09079 0.00005 -0.01458 0.00694 -0.00791 2.08288 A10 2.09817 -0.00038 -0.00155 -0.00330 -0.00448 2.09369 A11 2.07073 0.00033 -0.01534 0.01431 -0.00308 2.06765 A12 2.11429 0.00005 0.01707 -0.01101 0.00678 2.12107 A13 2.09391 0.00060 -0.00213 0.00511 0.00278 2.09670 A14 2.09450 -0.00039 0.00043 -0.00324 -0.00274 2.09176 A15 2.09477 -0.00021 0.00173 -0.00187 -0.00006 2.09472 A16 2.09350 0.00050 0.00239 -0.00027 0.00201 2.09551 A17 2.09268 -0.00028 -0.00172 0.00017 -0.00152 2.09116 A18 2.09700 -0.00022 -0.00066 0.00011 -0.00052 2.09648 A19 1.92875 0.00248 0.00239 0.02445 0.02659 1.95534 A20 1.92291 -0.00066 -0.01745 0.00668 -0.01054 1.91236 A21 1.95162 0.00130 0.02335 0.01342 0.03575 1.98737 A22 1.90336 -0.00199 -0.01419 -0.03186 -0.04630 1.85705 A23 1.87708 -0.00104 -0.00974 -0.01635 -0.02649 1.85059 A24 1.87848 -0.00026 0.01568 0.00134 0.01689 1.89537 A25 1.98454 -0.00025 0.01073 -0.01085 0.00027 1.98481 A26 1.91598 0.00055 -0.01401 0.02054 0.00595 1.92193 A27 1.95554 -0.00026 -0.00340 -0.00088 -0.00445 1.95109 A28 1.82279 0.00011 0.00501 -0.00184 0.00360 1.82639 A29 1.90600 0.00022 -0.00086 0.00061 -0.00030 1.90569 A30 1.87117 -0.00035 0.00268 -0.00740 -0.00483 1.86634 A31 1.74209 0.00097 0.00050 0.00565 -0.00040 1.74169 A32 1.68995 0.00126 -0.00342 0.00996 0.00344 1.69340 A33 2.83629 -0.00250 -0.00688 -0.02597 -0.03468 2.80161 A34 2.27364 -0.00096 -0.02598 0.00638 -0.01838 2.25526 D1 -0.00497 -0.00007 -0.00531 -0.00247 -0.00789 -0.01286 D2 -3.14141 -0.00004 -0.00421 -0.00225 -0.00657 3.13521 D3 3.13927 -0.00011 -0.00384 -0.00645 -0.01032 3.12894 D4 0.00282 -0.00008 -0.00273 -0.00623 -0.00900 -0.00618 D5 0.00337 -0.00009 0.00444 -0.00840 -0.00397 -0.00059 D6 -3.13828 0.00003 0.00889 -0.00461 0.00434 -3.13394 D7 -3.14086 -0.00005 0.00297 -0.00443 -0.00154 3.14079 D8 0.00067 0.00007 0.00742 -0.00064 0.00677 0.00744 D9 -0.00462 0.00025 0.00021 0.01685 0.01717 0.01256 D10 3.14068 0.00010 -0.01120 0.01024 -0.00122 3.13946 D11 3.13183 0.00022 -0.00089 0.01664 0.01586 -3.13549 D12 -0.00606 0.00007 -0.01230 0.01003 -0.00253 -0.00859 D13 0.01583 -0.00027 0.00577 -0.02055 -0.01480 0.00104 D14 -3.12552 -0.00066 -0.01620 -0.04086 -0.05675 3.10091 D15 -3.12942 -0.00012 0.01728 -0.01403 0.00328 -3.12615 D16 0.01240 -0.00050 -0.00470 -0.03434 -0.03868 -0.02627 D17 1.85569 0.00114 0.09447 0.01535 0.10994 1.96563 D18 -2.32293 -0.00016 0.06660 -0.00425 0.06224 -2.26069 D19 -0.23470 -0.00008 0.08993 0.01064 0.10035 -0.13435 D20 -1.28218 0.00099 0.08287 0.00873 0.09154 -1.19065 D21 0.82238 -0.00031 0.05500 -0.01086 0.04384 0.86622 D22 2.91061 -0.00023 0.07833 0.00403 0.08195 2.99256 D23 -0.01750 0.00010 -0.00663 0.00976 0.00307 -0.01443 D24 3.12497 0.00002 -0.01381 0.01134 -0.00254 3.12242 D25 3.12385 0.00050 0.01554 0.03059 0.04633 -3.11300 D26 -0.01687 0.00041 0.00835 0.03217 0.04073 0.02386 D27 -2.82668 0.00011 -0.06778 0.06401 -0.00355 -2.83024 D28 -0.79218 0.00045 -0.06412 0.06872 0.00518 -0.78700 D29 1.28479 0.00021 -0.07235 0.07249 0.00023 1.28501 D30 0.31515 -0.00028 -0.08975 0.04350 -0.04620 0.26895 D31 2.34965 0.00006 -0.08609 0.04821 -0.03746 2.31219 D32 -1.85657 -0.00018 -0.09432 0.05198 -0.04242 -1.89898 D33 0.00784 0.00008 0.00155 0.00478 0.00642 0.01426 D34 -3.13369 -0.00004 -0.00291 0.00098 -0.00191 -3.13560 D35 -3.13462 0.00016 0.00873 0.00320 0.01204 -3.12259 D36 0.00704 0.00004 0.00427 -0.00060 0.00370 0.01074 D37 2.24733 -0.00087 -0.08094 -0.01951 -0.10360 2.14372 D38 -0.79984 0.00037 -0.04308 0.01675 -0.02575 -0.82558 D39 -1.91610 0.00052 -0.09868 -0.00551 -0.10610 -2.02221 D40 1.31992 0.00175 -0.06081 0.03076 -0.02825 1.29167 D41 0.11527 -0.00190 -0.10901 -0.04087 -0.15215 -0.03688 D42 -2.93189 -0.00067 -0.07115 -0.00460 -0.07430 -3.00619 D43 0.69723 -0.00046 0.07705 -0.06766 0.00873 0.70596 D44 2.83106 -0.00040 0.08535 -0.07073 0.01440 2.84546 D45 -1.43090 -0.00025 0.08786 -0.07413 0.01363 -1.41727 D46 0.06664 0.00038 -0.02464 0.02533 0.00125 0.06790 D47 -2.76070 0.00198 0.09883 0.12267 0.21825 -2.54245 Item Value Threshold Converged? Maximum Force 0.008359 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.220254 0.001800 NO RMS Displacement 0.046328 0.001200 NO Predicted change in Energy=-1.105958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905681 -1.169982 0.193983 2 6 0 -1.603004 -1.561611 -0.113812 3 6 0 -0.599915 -0.593300 -0.296435 4 6 0 -0.921932 0.775667 -0.150004 5 6 0 -2.230353 1.155601 0.175381 6 6 0 -3.220843 0.186842 0.338441 7 1 0 1.076478 -0.666616 -1.648442 8 1 0 -3.683671 -1.921210 0.323378 9 1 0 -1.360694 -2.617221 -0.219402 10 6 0 0.785145 -0.978678 -0.619606 11 6 0 0.174280 1.787114 -0.296941 12 1 0 -2.472242 2.209080 0.305294 13 1 0 -4.238385 0.482543 0.585703 14 1 0 -0.073570 2.775233 0.127412 15 16 0 1.979057 -0.104691 0.562539 16 8 0 2.645585 -1.241498 1.119642 17 8 0 1.346123 1.359632 0.432740 18 1 0 0.969146 -2.059409 -0.567159 19 1 0 0.479413 1.911023 -1.351874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394661 0.000000 3 C 2.426856 1.406118 0.000000 4 C 2.799846 2.434756 1.413933 0.000000 5 C 2.421724 2.803648 2.437128 1.400782 0.000000 6 C 1.400416 2.424670 2.807304 2.422867 1.395046 7 H 4.416503 3.214923 2.154899 2.884292 4.193082 8 H 1.089200 2.156298 3.414245 3.889015 3.405994 9 H 2.156937 1.088198 2.163557 3.421844 3.891831 10 C 3.784273 2.509760 1.473549 2.492461 3.778939 11 C 4.297858 3.795555 2.503148 1.498765 2.530644 12 H 3.408565 3.892215 3.423597 2.159961 1.088672 13 H 2.158791 3.407803 3.895391 3.409699 2.157212 14 H 4.856954 4.604951 3.435651 2.189736 2.697633 15 S 5.013117 3.925713 2.761823 3.114239 4.411049 16 O 5.628367 4.435582 3.599820 4.290470 5.514751 17 O 4.953159 4.186852 2.851789 2.413437 3.591524 18 H 4.047803 2.658812 2.164421 3.433344 4.596134 19 H 4.831266 4.234200 2.924130 2.167324 3.200939 6 7 8 9 10 6 C 0.000000 7 H 4.810723 0.000000 8 H 2.158314 5.302933 0.000000 9 H 3.410881 3.433194 2.485008 0.000000 10 C 4.280681 1.113894 4.663465 2.729398 0.000000 11 C 3.806763 2.943010 5.387045 4.664797 2.850767 12 H 2.156606 4.967909 4.304321 4.980364 4.650571 13 H 1.088104 5.878753 2.480836 4.305559 5.368779 14 H 4.080396 4.040123 5.926872 5.554775 3.922662 15 S 5.212885 2.453333 5.951758 4.251843 1.893870 16 O 6.088136 3.233400 6.415258 4.442513 2.560331 17 O 4.716090 2.917140 6.006223 4.854637 2.624846 18 H 4.839604 1.766512 4.739290 2.420794 1.097537 19 H 4.418355 2.662455 5.901165 5.017319 2.996675 11 12 13 14 15 11 C 0.000000 12 H 2.746784 0.000000 13 H 4.685358 2.485723 0.000000 14 H 1.103578 2.470991 4.776206 0.000000 15 S 2.752244 5.023323 6.245155 3.563225 0.000000 16 O 4.157709 6.225898 7.116632 4.951005 1.430718 17 O 1.445126 3.913785 5.655034 2.027975 1.600529 18 H 3.937076 5.551966 5.908383 4.994342 2.473269 19 H 1.105144 3.398134 5.296450 1.800260 3.158641 16 17 18 19 16 O 0.000000 17 O 2.987694 0.000000 18 H 2.514900 3.582143 0.000000 19 H 4.554018 2.059141 4.076757 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 2.776602 -1.181969 -0.232014 2 6 0 1.500505 -1.541291 0.201050 3 6 0 0.530044 -0.550928 0.434616 4 6 0 0.856295 0.806670 0.211689 5 6 0 2.136429 1.153599 -0.238964 6 6 0 3.096033 0.163675 -0.451947 7 1 0 -1.023354 -0.549773 1.928116 8 1 0 3.530348 -1.949874 -0.400965 9 1 0 1.254271 -2.588486 0.365141 10 6 0 -0.826697 -0.902120 0.889878 11 6 0 -0.209457 1.840421 0.416212 12 1 0 2.380102 2.197827 -0.427157 13 1 0 4.092083 0.433909 -0.796662 14 1 0 0.013700 2.809009 -0.063289 15 16 0 -2.107086 -0.050306 -0.215456 16 8 0 -2.834559 -1.194720 -0.671586 17 8 0 -1.445852 1.407085 -0.193654 18 1 0 -1.028915 -1.980863 0.892494 19 1 0 -0.420094 2.005887 1.488405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0577576 0.7340142 0.5857716 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 340.8391980164 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006375 0.001613 -0.001149 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523466973981E-01 A.U. after 18 cycles NFock= 17 Conv=0.30D-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 -0.000118313 -0.000233057 -0.000122836 2 6 0.000112409 0.001016588 -0.000267575 3 6 -0.001653665 0.002615962 0.000598737 4 6 0.001431777 -0.002768501 0.000961330 5 6 0.000921728 0.000378136 -0.000169564 6 6 -0.000481270 -0.000144263 0.000173622 7 1 -0.001781051 -0.001276169 0.004663135 8 1 0.000159516 -0.000202681 0.000115779 9 1 -0.000069510 -0.000190574 0.000130939 10 6 0.002460271 0.004409773 -0.006807797 11 6 -0.001777056 -0.001927269 0.001815455 12 1 -0.000310726 0.000177465 -0.000180132 13 1 -0.000068823 0.000225183 -0.000132615 14 1 -0.000130750 0.000158575 0.000748434 15 16 0.005129813 -0.000396639 -0.006706002 16 8 -0.002545282 -0.000517253 0.005179187 17 8 -0.002224094 0.000615420 -0.000465356 18 1 0.000286605 -0.002158014 0.000793057 19 1 0.000658422 0.000217320 -0.000327798 ------------------------------------------------------------------- Cartesian Forces: Max 0.006807797 RMS 0.002090597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005130399 RMS 0.001037096 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 8 9 DE= -1.32D-03 DEPred=-1.11D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 5.0306D+00 1.2381D+00 Trust test= 1.20D+00 RLast= 4.13D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00793 0.01585 0.01629 0.01706 Eigenvalues --- 0.02030 0.02046 0.02085 0.02099 0.02132 Eigenvalues --- 0.02158 0.02180 0.03928 0.05767 0.07165 Eigenvalues --- 0.07228 0.08344 0.11033 0.11877 0.12309 Eigenvalues --- 0.16000 0.16003 0.16018 0.16037 0.17396 Eigenvalues --- 0.19510 0.21999 0.22378 0.22500 0.22916 Eigenvalues --- 0.24059 0.24765 0.31767 0.32681 0.32690 Eigenvalues --- 0.32894 0.34846 0.34919 0.34970 0.35056 Eigenvalues --- 0.38104 0.38723 0.39765 0.42260 0.44994 Eigenvalues --- 0.45485 0.46832 0.48127 0.54060 0.58454 Eigenvalues --- 1.03444 RFO step: Lambda=-1.60699996D-03 EMin= 1.70926299D-03 Quartic linear search produced a step of 0.44662. Iteration 1 RMS(Cart)= 0.06617801 RMS(Int)= 0.01998775 Iteration 2 RMS(Cart)= 0.01610738 RMS(Int)= 0.00311191 Iteration 3 RMS(Cart)= 0.00100498 RMS(Int)= 0.00300077 Iteration 4 RMS(Cart)= 0.00000703 RMS(Int)= 0.00300076 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00300076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63553 -0.00004 0.00102 0.00175 0.00291 2.63844 R2 2.64640 0.00001 -0.00251 -0.00103 -0.00349 2.64291 R3 2.05829 0.00004 0.00023 0.00036 0.00058 2.05887 R4 2.65718 -0.00024 0.00049 -0.00112 -0.00053 2.65664 R5 2.05640 0.00016 -0.00066 -0.00006 -0.00072 2.05567 R6 2.67195 -0.00283 0.00767 0.00145 0.00654 2.67848 R7 2.78460 0.00155 -0.00545 -0.00125 -0.00584 2.77877 R8 2.64710 -0.00008 -0.00244 -0.00232 -0.00490 2.64219 R9 2.83226 -0.00148 0.00003 -0.00330 -0.00655 2.82571 R10 2.63625 0.00023 0.00061 0.00212 0.00264 2.63889 R11 2.05729 0.00022 -0.00012 0.00054 0.00041 2.05771 R12 2.05622 0.00010 0.00004 0.00030 0.00034 2.05656 R13 2.10496 -0.00513 0.02506 0.00738 0.03244 2.13739 R14 3.57890 -0.00011 0.00248 0.00565 0.01071 3.58960 R15 2.07404 0.00221 -0.01162 -0.00388 -0.01550 2.05854 R16 2.08546 0.00046 -0.00201 -0.00099 -0.00300 2.08246 R17 2.73089 -0.00136 0.00433 0.00227 0.00593 2.73683 R18 2.08842 0.00052 -0.00093 0.00056 -0.00037 2.08805 R19 2.70367 0.00124 0.00075 0.00129 0.00204 2.70571 R20 3.02456 0.00060 0.00592 0.00955 0.01753 3.04210 A1 2.10022 -0.00034 0.00062 0.00062 0.00117 2.10139 A2 2.09406 -0.00007 0.00019 -0.00144 -0.00122 2.09285 A3 2.08890 0.00041 -0.00080 0.00081 0.00005 2.08895 A4 2.09626 0.00053 -0.00065 -0.00078 -0.00144 2.09482 A5 2.09647 -0.00041 0.00103 0.00000 0.00104 2.09751 A6 2.09044 -0.00012 -0.00039 0.00078 0.00040 2.09084 A7 2.08383 -0.00031 -0.00012 -0.00017 -0.00075 2.08308 A8 2.11638 -0.00023 0.00362 0.01110 0.01446 2.13084 A9 2.08288 0.00054 -0.00353 -0.01105 -0.01410 2.06878 A10 2.09369 0.00072 -0.00200 0.00120 0.00036 2.09405 A11 2.06765 0.00018 -0.00137 -0.01142 -0.01661 2.05104 A12 2.12107 -0.00089 0.00303 0.01008 0.01520 2.13626 A13 2.09670 0.00001 0.00124 -0.00080 -0.00006 2.09664 A14 2.09176 0.00022 -0.00122 0.00148 0.00051 2.09227 A15 2.09472 -0.00023 -0.00003 -0.00068 -0.00045 2.09426 A16 2.09551 -0.00061 0.00090 -0.00011 0.00047 2.09599 A17 2.09116 0.00051 -0.00068 0.00117 0.00064 2.09180 A18 2.09648 0.00010 -0.00023 -0.00108 -0.00117 2.09531 A19 1.95534 0.00030 0.01188 0.01659 0.02889 1.98423 A20 1.91236 -0.00049 -0.00471 -0.01813 -0.02094 1.89142 A21 1.98737 -0.00041 0.01597 0.01041 0.02397 2.01134 A22 1.85705 0.00028 -0.02068 -0.01206 -0.03251 1.82454 A23 1.85059 0.00027 -0.01183 -0.00132 -0.01358 1.83700 A24 1.89537 0.00011 0.00754 0.00342 0.00991 1.90527 A25 1.98481 -0.00026 0.00012 0.00466 0.00537 1.99018 A26 1.92193 0.00029 0.00266 -0.00969 -0.00648 1.91545 A27 1.95109 0.00046 -0.00199 0.00346 0.00060 1.95169 A28 1.82639 -0.00022 0.00161 -0.00039 0.00181 1.82820 A29 1.90569 0.00017 -0.00013 0.00318 0.00307 1.90877 A30 1.86634 -0.00051 -0.00216 -0.00193 -0.00505 1.86129 A31 1.74169 0.00374 -0.00018 0.00902 -0.01385 1.72783 A32 1.69340 -0.00055 0.00154 -0.00855 -0.01539 1.67800 A33 2.80161 -0.00420 -0.01549 -0.05248 -0.07170 2.72991 A34 2.25526 0.00030 -0.00821 -0.01600 -0.01865 2.23661 D1 -0.01286 0.00002 -0.00352 -0.00182 -0.00547 -0.01833 D2 3.13521 0.00001 -0.00293 -0.00255 -0.00589 3.12931 D3 3.12894 0.00002 -0.00461 -0.00188 -0.00641 3.12253 D4 -0.00618 0.00001 -0.00402 -0.00261 -0.00683 -0.01301 D5 -0.00059 -0.00012 -0.00177 -0.00385 -0.00543 -0.00603 D6 -3.13394 -0.00014 0.00194 -0.00168 0.00038 -3.13356 D7 3.14079 -0.00012 -0.00069 -0.00378 -0.00450 3.13629 D8 0.00744 -0.00014 0.00302 -0.00161 0.00132 0.00876 D9 0.01256 0.00017 0.00767 0.00874 0.01617 0.02872 D10 3.13946 0.00005 -0.00055 -0.00146 -0.00293 3.13653 D11 -3.13549 0.00018 0.00709 0.00947 0.01659 -3.11890 D12 -0.00859 0.00006 -0.00113 -0.00073 -0.00250 -0.01109 D13 0.00104 -0.00024 -0.00661 -0.01009 -0.01620 -0.01516 D14 3.10091 -0.00014 -0.02535 -0.01363 -0.03781 3.06310 D15 -3.12615 -0.00011 0.00146 -0.00028 0.00198 -3.12417 D16 -0.02627 -0.00001 -0.01727 -0.00382 -0.01963 -0.04591 D17 1.96563 -0.00022 0.04910 0.07196 0.12143 2.08706 D18 -2.26069 -0.00001 0.02780 0.05549 0.08489 -2.17580 D19 -0.13435 -0.00051 0.04482 0.05370 0.09857 -0.03578 D20 -1.19065 -0.00035 0.04088 0.06186 0.10259 -1.08805 D21 0.86622 -0.00014 0.01958 0.04539 0.06605 0.93227 D22 2.99256 -0.00064 0.03660 0.04360 0.07973 3.07229 D23 -0.01443 0.00013 0.00137 0.00453 0.00546 -0.00897 D24 3.12242 0.00024 -0.00113 0.00565 0.00435 3.12678 D25 -3.11300 0.00000 0.02069 0.00870 0.02896 -3.08404 D26 0.02386 0.00011 0.01819 0.00982 0.02785 0.05171 D27 -2.83024 0.00024 -0.00159 -0.04017 -0.04175 -2.87199 D28 -0.78700 -0.00001 0.00231 -0.04429 -0.04049 -0.82749 D29 1.28501 -0.00017 0.00010 -0.05087 -0.05063 1.23438 D30 0.26895 0.00038 -0.02063 -0.04399 -0.06432 0.20463 D31 2.31219 0.00013 -0.01673 -0.04812 -0.06306 2.24913 D32 -1.89898 -0.00002 -0.01894 -0.05469 -0.07320 -1.97218 D33 0.01426 0.00004 0.00287 0.00246 0.00541 0.01967 D34 -3.13560 0.00005 -0.00085 0.00029 -0.00041 -3.13601 D35 -3.12259 -0.00007 0.00538 0.00133 0.00651 -3.11607 D36 0.01074 -0.00005 0.00165 -0.00084 0.00069 0.01143 D37 2.14372 -0.00226 -0.04627 -0.14495 -0.19755 1.94617 D38 -0.82558 0.00065 -0.01150 -0.04133 -0.05312 -0.87871 D39 -2.02221 -0.00201 -0.04739 -0.14238 -0.19311 -2.21532 D40 1.29167 0.00090 -0.01262 -0.03877 -0.04868 1.24299 D41 -0.03688 -0.00151 -0.06795 -0.14830 -0.22017 -0.25705 D42 -3.00619 0.00141 -0.03318 -0.04468 -0.07574 -3.08192 D43 0.70596 -0.00006 0.00390 0.04182 0.04402 0.74998 D44 2.84546 -0.00035 0.00643 0.04188 0.04800 2.89345 D45 -1.41727 -0.00048 0.00609 0.04446 0.05010 -1.36716 D46 0.06790 0.00021 0.00056 0.00005 0.00317 0.07107 D47 -2.54245 0.00269 0.09747 0.26184 0.34880 -2.19365 Item Value Threshold Converged? Maximum Force 0.005130 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.433874 0.001800 NO RMS Displacement 0.072234 0.001200 NO Predicted change in Energy=-9.373125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883839 -1.177156 0.231552 2 6 0 -1.584580 -1.564502 -0.102009 3 6 0 -0.595899 -0.590569 -0.326369 4 6 0 -0.924075 0.780082 -0.175974 5 6 0 -2.225380 1.152567 0.174441 6 6 0 -3.206048 0.177102 0.366291 7 1 0 1.122750 -0.544923 -1.676219 8 1 0 -3.652930 -1.932926 0.387568 9 1 0 -1.335188 -2.619282 -0.194674 10 6 0 0.787629 -0.947521 -0.673771 11 6 0 0.182002 1.775468 -0.323360 12 1 0 -2.472244 2.205275 0.303079 13 1 0 -4.219808 0.468692 0.633925 14 1 0 -0.063002 2.778738 0.061094 15 16 0 1.951357 -0.126359 0.583079 16 8 0 2.415989 -1.300336 1.258317 17 8 0 1.328005 1.352283 0.454502 18 1 0 0.996652 -2.016010 -0.709672 19 1 0 0.523547 1.857895 -1.370961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396200 0.000000 3 C 2.426938 1.405836 0.000000 4 C 2.799559 2.436968 1.417392 0.000000 5 C 2.421660 2.805265 2.438143 1.398188 0.000000 6 C 1.398567 2.425211 2.807485 2.421783 1.396440 7 H 4.482417 3.293526 2.185848 2.862842 4.185258 8 H 1.089509 2.157196 3.414245 3.889041 3.406403 9 H 2.158637 1.087816 2.163231 3.424184 3.893010 10 C 3.788405 2.516932 1.470459 2.482406 3.769357 11 C 4.292470 3.784866 2.490636 1.495301 2.536002 12 H 3.408132 3.894003 3.425436 2.158122 1.088891 13 H 2.157669 3.408799 3.895757 3.408043 2.157905 14 H 4.861612 4.604947 3.433123 2.189126 2.707981 15 S 4.960530 3.878201 2.744284 3.109003 4.387228 16 O 5.399777 4.233771 3.476559 4.188240 5.360394 17 O 4.918069 4.159386 2.843561 2.407650 3.569996 18 H 4.080170 2.689957 2.171410 3.433971 4.604674 19 H 4.836307 4.215120 2.887786 2.164552 3.231463 6 7 8 9 10 6 C 0.000000 7 H 4.840626 0.000000 8 H 2.156936 5.384505 0.000000 9 H 3.410948 3.541102 2.486367 0.000000 10 C 4.277377 1.131059 4.670763 2.744206 0.000000 11 C 3.809104 2.845953 5.381850 4.651049 2.811448 12 H 2.157765 4.940160 4.304168 4.981666 4.639086 13 H 1.088285 5.908224 2.479882 4.306181 5.365646 14 H 4.091503 3.933317 5.932448 5.551801 3.892120 15 S 5.170871 2.442583 5.891514 4.197730 1.899537 16 O 5.880972 3.294635 6.163615 4.233453 2.551273 17 O 4.684706 2.860331 5.967143 4.825698 2.618035 18 H 4.861082 1.764713 4.778017 2.463054 1.089334 19 H 4.444433 2.495147 5.908105 4.988353 2.902787 11 12 13 14 15 11 C 0.000000 12 H 2.760830 0.000000 13 H 4.690415 2.485792 0.000000 14 H 1.101990 2.488346 4.789936 0.000000 15 S 2.751216 5.008309 6.199996 3.573471 0.000000 16 O 4.117398 6.090698 6.895878 4.921136 1.431800 17 O 1.448267 3.897745 5.620601 2.030872 1.609808 18 H 3.897204 5.556811 5.932154 4.970569 2.480614 19 H 1.104950 3.449325 5.333748 1.800770 3.129565 16 17 18 19 16 O 0.000000 17 O 2.977619 0.000000 18 H 2.529760 3.579176 0.000000 19 H 4.524253 2.057939 3.958317 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 2.731785 -1.186935 -0.229545 2 6 0 1.463167 -1.528155 0.243267 3 6 0 0.511547 -0.523719 0.492062 4 6 0 0.842459 0.828367 0.224923 5 6 0 2.111396 1.153659 -0.263867 6 6 0 3.057961 0.149892 -0.479534 7 1 0 -1.077072 -0.361043 1.984629 8 1 0 3.473748 -1.965270 -0.404802 9 1 0 1.209567 -2.570160 0.425630 10 6 0 -0.839339 -0.832165 0.984219 11 6 0 -0.232758 1.851556 0.406344 12 1 0 2.359194 2.191378 -0.481623 13 1 0 4.047009 0.405051 -0.855089 14 1 0 -0.010617 2.823869 -0.062317 15 16 0 -2.101378 -0.070179 -0.213644 16 8 0 -2.640394 -1.275460 -0.767549 17 8 0 -1.449869 1.401717 -0.236900 18 1 0 -1.058057 -1.892179 1.107433 19 1 0 -0.476940 2.006162 1.472828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9938269 0.7561294 0.6036589 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 341.7379772992 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.011271 0.003692 -0.003603 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540733667127E-01 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 0.9984 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 0.000651828 -0.001396215 -0.000472202 2 6 0.000612645 0.001815776 -0.001246635 3 6 -0.002817656 0.002863345 0.000176230 4 6 0.001339806 -0.005985310 0.001472065 5 6 -0.000100809 0.001014273 -0.000095509 6 6 -0.000430596 0.001024663 0.000368060 7 1 -0.007072917 -0.004367485 0.010335541 8 1 0.000311947 -0.000218590 0.000219486 9 1 -0.000033681 -0.000322870 -0.000015869 10 6 0.009014655 0.011347604 -0.013019054 11 6 -0.000923771 -0.001927459 0.002479320 12 1 -0.000337055 0.000110715 -0.000113761 13 1 -0.000033103 0.000248913 -0.000255428 14 1 0.000045779 0.000622886 0.001264171 15 16 0.004046722 -0.002470186 -0.012923991 16 8 -0.002647747 -0.000074077 0.009697330 17 8 -0.001874741 0.002256287 0.001011173 18 1 -0.000486221 -0.005371095 0.001808186 19 1 0.000734913 0.000828824 -0.000689113 ------------------------------------------------------------------- Cartesian Forces: Max 0.013019054 RMS 0.004123458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012810536 RMS 0.002215918 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 9 10 DE= -1.73D-03 DEPred=-9.37D-04 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-01 DXNew= 5.0306D+00 1.7827D+00 Trust test= 1.84D+00 RLast= 5.94D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.00631 0.01626 0.01651 0.01817 Eigenvalues --- 0.02004 0.02037 0.02074 0.02116 0.02133 Eigenvalues --- 0.02150 0.02174 0.03956 0.05788 0.07213 Eigenvalues --- 0.07259 0.08592 0.10684 0.11859 0.12282 Eigenvalues --- 0.15999 0.16003 0.16008 0.16038 0.18826 Eigenvalues --- 0.19557 0.22000 0.22321 0.22389 0.23382 Eigenvalues --- 0.23977 0.24913 0.32412 0.32681 0.32728 Eigenvalues --- 0.32988 0.34854 0.34920 0.34972 0.35064 Eigenvalues --- 0.38361 0.39505 0.41101 0.42878 0.44830 Eigenvalues --- 0.46174 0.47167 0.51421 0.55520 0.88201 Eigenvalues --- 1.13166 RFO step: Lambda=-2.15023434D-03 EMin= 2.65492303D-04 Quartic linear search produced a step of 0.67943. Iteration 1 RMS(Cart)= 0.06268050 RMS(Int)= 0.04370920 Iteration 2 RMS(Cart)= 0.02721344 RMS(Int)= 0.02027300 Iteration 3 RMS(Cart)= 0.01857809 RMS(Int)= 0.00899194 Iteration 4 RMS(Cart)= 0.00124663 RMS(Int)= 0.00892072 Iteration 5 RMS(Cart)= 0.00003024 RMS(Int)= 0.00892066 Iteration 6 RMS(Cart)= 0.00000129 RMS(Int)= 0.00892066 Iteration 7 RMS(Cart)= 0.00000004 RMS(Int)= 0.00892066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63844 -0.00064 0.00198 0.00224 0.00469 2.64312 R2 2.64291 0.00108 -0.00237 -0.00424 -0.00620 2.63670 R3 2.05887 -0.00004 0.00040 0.00063 0.00103 2.05990 R4 2.65664 -0.00155 -0.00036 0.00266 0.00239 2.65903 R5 2.05567 0.00031 -0.00049 -0.00025 -0.00074 2.05493 R6 2.67848 -0.00394 0.00444 0.00250 0.00152 2.68000 R7 2.77877 0.00130 -0.00397 -0.00051 -0.00186 2.77691 R8 2.64219 0.00070 -0.00333 -0.00227 -0.00607 2.63612 R9 2.82571 -0.00017 -0.00445 -0.01042 -0.02232 2.80339 R10 2.63889 -0.00023 0.00179 0.00233 0.00409 2.64298 R11 2.05771 0.00017 0.00028 0.00134 0.00163 2.05933 R12 2.05656 0.00003 0.00023 0.00055 0.00078 2.05734 R13 2.13739 -0.01281 0.02204 0.03047 0.05251 2.18990 R14 3.58960 -0.00044 0.00728 0.01025 0.02447 3.61408 R15 2.05854 0.00512 -0.01053 -0.01140 -0.02194 2.03661 R16 2.08246 0.00100 -0.00204 0.00024 -0.00179 2.08066 R17 2.73683 -0.00184 0.00403 -0.00005 0.00069 2.73752 R18 2.08805 0.00094 -0.00025 0.00095 0.00070 2.08875 R19 2.70571 0.00377 0.00139 0.00423 0.00562 2.71133 R20 3.04210 0.00159 0.01191 0.01417 0.02959 3.07168 A1 2.10139 -0.00033 0.00079 -0.00049 0.00026 2.10165 A2 2.09285 -0.00017 -0.00083 -0.00158 -0.00238 2.09047 A3 2.08895 0.00050 0.00003 0.00206 0.00212 2.09107 A4 2.09482 0.00065 -0.00098 0.00374 0.00244 2.09727 A5 2.09751 -0.00044 0.00071 -0.00232 -0.00145 2.09606 A6 2.09084 -0.00022 0.00027 -0.00141 -0.00098 2.08986 A7 2.08308 -0.00005 -0.00051 -0.00532 -0.00673 2.07635 A8 2.13084 -0.00176 0.00982 0.00178 0.01196 2.14281 A9 2.06878 0.00179 -0.00958 0.00330 -0.00603 2.06275 A10 2.09405 0.00107 0.00025 0.00053 0.00357 2.09762 A11 2.05104 0.00005 -0.01128 0.00069 -0.02021 2.03083 A12 2.13626 -0.00112 0.01033 -0.00143 0.01559 2.15185 A13 2.09664 -0.00052 -0.00004 0.00335 0.00179 2.09843 A14 2.09227 0.00053 0.00035 0.00022 0.00132 2.09360 A15 2.09426 -0.00001 -0.00031 -0.00356 -0.00310 2.09116 A16 2.09599 -0.00083 0.00032 -0.00219 -0.00242 2.09357 A17 2.09180 0.00066 0.00043 0.00307 0.00378 2.09558 A18 2.09531 0.00017 -0.00079 -0.00092 -0.00145 2.09387 A19 1.98423 -0.00088 0.01963 0.04174 0.06191 2.04614 A20 1.89142 -0.00065 -0.01423 0.00028 -0.00946 1.88196 A21 2.01134 -0.00211 0.01628 0.00944 0.02188 2.03321 A22 1.82454 0.00175 -0.02209 -0.03484 -0.05369 1.77085 A23 1.83700 0.00118 -0.00923 -0.01644 -0.02707 1.80993 A24 1.90527 0.00119 0.00673 -0.00582 -0.00425 1.90103 A25 1.99018 0.00024 0.00365 -0.00590 0.00066 1.99084 A26 1.91545 0.00050 -0.00441 0.01394 0.01226 1.92771 A27 1.95169 0.00032 0.00041 0.00414 0.00048 1.95217 A28 1.82820 -0.00046 0.00123 -0.00556 -0.00410 1.82410 A29 1.90877 -0.00002 0.00209 0.00443 0.00668 1.91544 A30 1.86129 -0.00069 -0.00343 -0.01211 -0.01757 1.84372 A31 1.72783 0.00588 -0.00941 -0.02040 -0.09805 1.62978 A32 1.67800 0.00010 -0.01046 -0.00997 -0.04255 1.63545 A33 2.72991 -0.00929 -0.04872 -0.09943 -0.16564 2.56427 A34 2.23661 0.00002 -0.01267 0.00848 0.01073 2.24734 D1 -0.01833 -0.00004 -0.00372 -0.00110 -0.00472 -0.02305 D2 3.12931 -0.00002 -0.00400 -0.00332 -0.00834 3.12098 D3 3.12253 0.00004 -0.00436 -0.00299 -0.00679 3.11574 D4 -0.01301 0.00006 -0.00464 -0.00522 -0.01041 -0.02342 D5 -0.00603 -0.00014 -0.00369 -0.00999 -0.01291 -0.01894 D6 -3.13356 -0.00014 0.00026 -0.00721 -0.00681 -3.14038 D7 3.13629 -0.00022 -0.00306 -0.00810 -0.01084 3.12546 D8 0.00876 -0.00021 0.00090 -0.00532 -0.00474 0.00402 D9 0.02872 0.00026 0.01098 0.01881 0.02813 0.05686 D10 3.13653 -0.00019 -0.00199 0.01058 0.00646 -3.14020 D11 -3.11890 0.00024 0.01127 0.02102 0.03174 -3.08716 D12 -0.01109 -0.00021 -0.00170 0.01279 0.01007 -0.00103 D13 -0.01516 -0.00029 -0.01100 -0.02574 -0.03457 -0.04973 D14 3.06310 -0.00040 -0.02569 -0.02947 -0.05008 3.01302 D15 -3.12417 0.00021 0.00134 -0.01779 -0.01425 -3.13842 D16 -0.04591 0.00010 -0.01334 -0.02152 -0.02976 -0.07567 D17 2.08706 -0.00187 0.08250 0.04000 0.12447 2.21154 D18 -2.17580 -0.00064 0.05767 0.02132 0.08681 -2.08900 D19 -0.03578 -0.00106 0.06697 0.02050 0.08910 0.05331 D20 -1.08805 -0.00235 0.06971 0.03168 0.10294 -0.98511 D21 0.93227 -0.00112 0.04488 0.01300 0.06527 0.99755 D22 3.07229 -0.00154 0.05417 0.01218 0.06756 3.13985 D23 -0.00897 0.00012 0.00371 0.01498 0.01751 0.00854 D24 3.12678 0.00018 0.00296 0.01752 0.02040 -3.13601 D25 -3.08404 0.00018 0.01968 0.01881 0.03552 -3.04852 D26 0.05171 0.00023 0.01892 0.02136 0.03841 0.09012 D27 -2.87199 0.00060 -0.02837 0.03273 0.00240 -2.86959 D28 -0.82749 0.00051 -0.02751 0.03152 0.00608 -0.82141 D29 1.23438 0.00018 -0.03440 0.02804 -0.00759 1.22679 D30 0.20463 0.00058 -0.04370 0.02898 -0.01417 0.19046 D31 2.24913 0.00049 -0.04284 0.02777 -0.01049 2.23864 D32 -1.97218 0.00016 -0.04973 0.02429 -0.02416 -1.99634 D33 0.01967 0.00009 0.00367 0.00296 0.00642 0.02609 D34 -3.13601 0.00009 -0.00028 0.00020 0.00037 -3.13564 D35 -3.11607 0.00003 0.00442 0.00040 0.00352 -3.11256 D36 0.01143 0.00003 0.00047 -0.00236 -0.00253 0.00890 D37 1.94617 -0.00557 -0.13422 -0.16345 -0.30018 1.64598 D38 -0.87871 0.00162 -0.03609 -0.00812 -0.05261 -0.93131 D39 -2.21532 -0.00597 -0.13120 -0.13360 -0.26185 -2.47716 D40 1.24299 0.00122 -0.03307 0.02173 -0.01427 1.22872 D41 -0.25705 -0.00328 -0.14959 -0.17156 -0.31832 -0.57536 D42 -3.08192 0.00391 -0.05146 -0.01623 -0.07074 3.13052 D43 0.74998 -0.00102 0.02991 -0.03638 -0.01460 0.73538 D44 2.89345 -0.00074 0.03261 -0.03914 -0.00957 2.88388 D45 -1.36716 -0.00128 0.03404 -0.04199 -0.01144 -1.37861 D46 0.07107 0.00047 0.00215 0.02677 0.04278 0.11384 D47 -2.19365 0.00017 0.23698 0.32659 0.52753 -1.66612 Item Value Threshold Converged? Maximum Force 0.012811 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.741554 0.001800 NO RMS Displacement 0.092160 0.001200 NO Predicted change in Energy=-2.035257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.850945 -1.184350 0.280264 2 6 0 -1.551851 -1.561975 -0.074785 3 6 0 -0.581274 -0.581538 -0.351640 4 6 0 -0.922954 0.786141 -0.196751 5 6 0 -2.220246 1.148204 0.166424 6 6 0 -3.189301 0.164829 0.390023 7 1 0 1.209417 -0.439745 -1.705986 8 1 0 -3.604248 -1.949087 0.469807 9 1 0 -1.288738 -2.615065 -0.140103 10 6 0 0.798960 -0.913469 -0.731291 11 6 0 0.185289 1.762047 -0.338692 12 1 0 -2.480053 2.200495 0.279307 13 1 0 -4.201914 0.452377 0.667868 14 1 0 -0.048632 2.766359 0.047220 15 16 0 1.965641 -0.154863 0.580571 16 8 0 2.023575 -1.363631 1.351351 17 8 0 1.336261 1.336336 0.431097 18 1 0 1.029117 -1.960721 -0.839854 19 1 0 0.536834 1.836173 -1.383992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398679 0.000000 3 C 2.431890 1.407098 0.000000 4 C 2.797772 2.433935 1.418197 0.000000 5 C 2.418998 2.801787 2.438571 1.394974 0.000000 6 C 1.395284 2.424694 2.812282 2.422119 1.398603 7 H 4.581065 3.397766 2.249652 2.885756 4.217830 8 H 1.090053 2.158418 3.418089 3.887816 3.405982 9 H 2.159662 1.087424 2.163443 3.421288 3.888940 10 C 3.797160 2.525445 1.469476 2.477781 3.764571 11 C 4.275872 3.759844 2.465802 1.483490 2.533485 12 H 3.405105 3.891417 3.426829 2.156753 1.089751 13 H 2.157367 3.410569 3.900949 3.407425 2.159312 14 H 4.849265 4.583562 3.413387 2.178354 2.710820 15 S 4.934524 3.844764 2.745514 3.135873 4.403539 16 O 4.994028 3.854462 3.208908 3.962344 5.071823 17 O 4.889714 4.122781 2.822740 2.408518 3.571301 18 H 4.112456 2.721346 2.175743 3.430658 4.608294 19 H 4.834289 4.198099 2.856789 2.154782 3.237063 6 7 8 9 10 6 C 0.000000 7 H 4.909937 0.000000 8 H 2.155733 5.493956 0.000000 9 H 3.408956 3.663985 2.485378 0.000000 10 C 4.280922 1.158844 4.680105 2.757429 0.000000 11 C 3.803944 2.786794 5.365331 4.622910 2.772925 12 H 2.158524 4.952216 4.303386 4.978428 4.633574 13 H 1.088699 5.976082 2.482632 4.306809 5.369536 14 H 4.092588 3.864650 5.920846 5.525638 3.855597 15 S 5.168359 2.425155 5.852792 4.142819 1.912488 16 O 5.516740 3.296017 5.726454 3.842127 2.457585 17 O 4.674915 2.781668 5.933307 4.778123 2.588719 18 H 4.881148 1.759562 4.814917 2.508041 1.077726 19 H 4.452482 2.394963 5.908749 4.969254 2.838179 11 12 13 14 15 11 C 0.000000 12 H 2.770958 0.000000 13 H 4.687851 2.484291 0.000000 14 H 1.101040 2.507165 4.794734 0.000000 15 S 2.772948 5.040106 6.197991 3.588217 0.000000 16 O 4.000675 5.842511 6.520870 4.801210 1.434774 17 O 1.448634 3.915873 5.613272 2.027376 1.625465 18 H 3.849962 5.557204 5.954826 4.928867 2.481090 19 H 1.105319 3.464231 5.346096 1.804545 3.140895 16 17 18 19 16 O 0.000000 17 O 2.934125 0.000000 18 H 2.479283 3.546864 0.000000 19 H 4.464442 2.045353 3.867147 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 2.685079 -1.173254 -0.201670 2 6 0 1.416748 -1.495146 0.292321 3 6 0 0.477484 -0.478403 0.545186 4 6 0 0.813526 0.861920 0.225981 5 6 0 2.079313 1.167541 -0.274350 6 6 0 3.021348 0.153240 -0.473985 7 1 0 -1.197009 -0.176405 2.016853 8 1 0 3.416105 -1.963606 -0.372424 9 1 0 1.153616 -2.532584 0.484611 10 6 0 -0.869465 -0.751234 1.065430 11 6 0 -0.273885 1.862542 0.356505 12 1 0 2.335301 2.199457 -0.513465 13 1 0 4.009854 0.397271 -0.859435 14 1 0 -0.066049 2.819693 -0.146442 15 16 0 -2.133910 -0.111854 -0.219086 16 8 0 -2.261036 -1.390934 -0.856558 17 8 0 -1.485788 1.377872 -0.271926 18 1 0 -1.096220 -1.778985 1.297384 19 1 0 -0.539343 2.046090 1.413658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9403882 0.7887169 0.6273954 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 343.4398008757 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 0.015101 0.008266 -0.009572 Ang= 2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535486375110E-01 A.U. after 19 cycles NFock= 18 Conv=0.31D-08 -V/T= 0.9984 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 0.002593370 -0.003762941 -0.001175774 2 6 0.001445285 0.002541389 -0.002678453 3 6 -0.002814378 0.000266419 -0.000882277 4 6 -0.000995117 -0.011393353 0.002231366 5 6 -0.002920122 0.002035092 0.000439714 6 6 -0.000098938 0.003734317 0.000367327 7 1 -0.018163529 -0.009249427 0.017402011 8 1 0.000561490 -0.000093722 0.000319683 9 1 0.000108561 -0.000541008 -0.000300943 10 6 0.021358884 0.024476230 -0.025367373 11 6 0.004353997 0.000700255 0.000419188 12 1 -0.000089356 -0.000248696 0.000199206 13 1 0.000208620 0.000125541 -0.000376120 14 1 0.000894752 0.001609077 0.001931021 15 16 -0.014273004 -0.007959451 -0.025015132 16 8 0.005192591 -0.000686725 0.024038119 17 8 0.003597508 0.007313507 0.007988952 18 1 -0.001437796 -0.010781231 0.002260729 19 1 0.000477182 0.001914725 -0.001801244 ------------------------------------------------------------------- Cartesian Forces: Max 0.025367373 RMS 0.008799270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024851204 RMS 0.004644852 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 11 10 DE= 5.25D-04 DEPred=-2.04D-03 R=-2.58D-01 Trust test=-2.58D-01 RLast= 8.15D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.46776. Iteration 1 RMS(Cart)= 0.04169364 RMS(Int)= 0.00454464 Iteration 2 RMS(Cart)= 0.00410306 RMS(Int)= 0.00174235 Iteration 3 RMS(Cart)= 0.00005168 RMS(Int)= 0.00174162 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00174162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64312 -0.00203 -0.00219 0.00000 -0.00228 2.64084 R2 2.63670 0.00360 0.00290 0.00000 0.00283 2.63953 R3 2.05990 -0.00027 -0.00048 0.00000 -0.00048 2.05942 R4 2.65903 -0.00414 -0.00112 0.00000 -0.00113 2.65790 R5 2.05493 0.00057 0.00035 0.00000 0.00035 2.05528 R6 2.68000 -0.00322 -0.00071 0.00000 0.00043 2.68043 R7 2.77691 -0.00120 0.00087 0.00000 0.00049 2.77740 R8 2.63612 0.00220 0.00284 0.00000 0.00293 2.63905 R9 2.80339 0.00542 0.01044 0.00000 0.01186 2.81525 R10 2.64298 -0.00133 -0.00191 0.00000 -0.00191 2.64107 R11 2.05933 -0.00020 -0.00076 0.00000 -0.00076 2.05857 R12 2.05734 -0.00026 -0.00037 0.00000 -0.00037 2.05698 R13 2.18990 -0.02485 -0.02456 0.00000 -0.02456 2.16534 R14 3.61408 0.00138 -0.01145 0.00000 -0.01293 3.60115 R15 2.03661 0.00994 0.01026 0.00000 0.01026 2.04687 R16 2.08066 0.00195 0.00084 0.00000 0.00084 2.08150 R17 2.73752 -0.00195 -0.00032 0.00000 0.00035 2.73787 R18 2.08875 0.00198 -0.00033 0.00000 -0.00033 2.08842 R19 2.71133 0.01370 -0.00263 0.00000 -0.00263 2.70870 R20 3.07168 0.00256 -0.01384 0.00000 -0.01459 3.05710 A1 2.10165 0.00013 -0.00012 0.00000 -0.00010 2.10155 A2 2.09047 -0.00046 0.00111 0.00000 0.00110 2.09157 A3 2.09107 0.00033 -0.00099 0.00000 -0.00100 2.09006 A4 2.09727 0.00029 -0.00114 0.00000 -0.00107 2.09619 A5 2.09606 -0.00010 0.00068 0.00000 0.00064 2.09670 A6 2.08986 -0.00019 0.00046 0.00000 0.00042 2.09028 A7 2.07635 0.00081 0.00315 0.00000 0.00329 2.07964 A8 2.14281 -0.00459 -0.00560 0.00000 -0.00571 2.13710 A9 2.06275 0.00374 0.00282 0.00000 0.00284 2.06559 A10 2.09762 0.00126 -0.00167 0.00000 -0.00219 2.09543 A11 2.03083 -0.00090 0.00946 0.00000 0.01123 2.04206 A12 2.15185 -0.00035 -0.00729 0.00000 -0.00854 2.14331 A13 2.09843 -0.00182 -0.00084 0.00000 -0.00055 2.09788 A14 2.09360 0.00111 -0.00062 0.00000 -0.00076 2.09284 A15 2.09116 0.00071 0.00145 0.00000 0.00131 2.09246 A16 2.09357 -0.00069 0.00113 0.00000 0.00125 2.09481 A17 2.09558 0.00055 -0.00177 0.00000 -0.00182 2.09375 A18 2.09387 0.00015 0.00068 0.00000 0.00062 2.09449 A19 2.04614 -0.00332 -0.02896 0.00000 -0.02899 2.01716 A20 1.88196 -0.00294 0.00443 0.00000 0.00319 1.88515 A21 2.03321 -0.00439 -0.01023 0.00000 -0.00946 2.02376 A22 1.77085 0.00663 0.02512 0.00000 0.02458 1.79543 A23 1.80993 0.00284 0.01266 0.00000 0.01292 1.82285 A24 1.90103 0.00315 0.00199 0.00000 0.00319 1.90422 A25 1.99084 0.00297 -0.00031 0.00000 -0.00073 1.99011 A26 1.92771 0.00038 -0.00574 0.00000 -0.00623 1.92148 A27 1.95217 -0.00151 -0.00022 0.00000 0.00040 1.95258 A28 1.82410 -0.00187 0.00192 0.00000 0.00183 1.82593 A29 1.91544 -0.00057 -0.00312 0.00000 -0.00315 1.91229 A30 1.84372 0.00042 0.00822 0.00000 0.00864 1.85236 A31 1.62978 0.01383 0.04586 0.00000 0.05908 1.68887 A32 1.63545 0.00169 0.01990 0.00000 0.02439 1.65984 A33 2.56427 -0.00977 0.07748 0.00000 0.08330 2.64756 A34 2.24734 -0.00127 -0.00502 0.00000 -0.00814 2.23920 D1 -0.02305 -0.00006 0.00221 0.00000 0.00218 -0.02087 D2 3.12098 0.00003 0.00390 0.00000 0.00410 3.12508 D3 3.11574 0.00009 0.00318 0.00000 0.00306 3.11880 D4 -0.02342 0.00018 0.00487 0.00000 0.00498 -0.01844 D5 -0.01894 -0.00012 0.00604 0.00000 0.00588 -0.01306 D6 -3.14038 -0.00011 0.00319 0.00000 0.00316 -3.13722 D7 3.12546 -0.00028 0.00507 0.00000 0.00500 3.13046 D8 0.00402 -0.00026 0.00222 0.00000 0.00228 0.00629 D9 0.05686 0.00030 -0.01316 0.00000 -0.01281 0.04405 D10 -3.14020 -0.00039 -0.00302 0.00000 -0.00261 3.14038 D11 -3.08716 0.00021 -0.01485 0.00000 -0.01472 -3.10188 D12 -0.00103 -0.00048 -0.00471 0.00000 -0.00452 -0.00555 D13 -0.04973 -0.00037 0.01617 0.00000 0.01571 -0.03401 D14 3.01302 -0.00028 0.02343 0.00000 0.02244 3.03546 D15 -3.13842 0.00055 0.00666 0.00000 0.00621 -3.13220 D16 -0.07567 0.00064 0.01392 0.00000 0.01294 -0.06273 D17 2.21154 -0.00475 -0.05822 0.00000 -0.05858 2.15296 D18 -2.08900 -0.00035 -0.04060 0.00000 -0.04219 -2.13119 D19 0.05331 -0.00163 -0.04168 0.00000 -0.04208 0.01123 D20 -0.98511 -0.00552 -0.04815 0.00000 -0.04844 -1.03355 D21 0.99755 -0.00112 -0.03053 0.00000 -0.03206 0.96549 D22 3.13985 -0.00240 -0.03160 0.00000 -0.03195 3.10790 D23 0.00854 0.00015 -0.00819 0.00000 -0.00795 0.00059 D24 -3.13601 0.00003 -0.00954 0.00000 -0.00952 3.13765 D25 -3.04852 0.00008 -0.01661 0.00000 -0.01602 -3.06454 D26 0.09012 -0.00004 -0.01797 0.00000 -0.01760 0.07252 D27 -2.86959 0.00024 -0.00112 0.00000 -0.00081 -2.87040 D28 -0.82141 0.00005 -0.00284 0.00000 -0.00327 -0.82468 D29 1.22679 -0.00013 0.00355 0.00000 0.00373 1.23052 D30 0.19046 0.00041 0.00663 0.00000 0.00647 0.19692 D31 2.23864 0.00022 0.00491 0.00000 0.00401 2.24265 D32 -1.99634 0.00004 0.01130 0.00000 0.01100 -1.98534 D33 0.02609 0.00004 -0.00300 0.00000 -0.00296 0.02313 D34 -3.13564 0.00003 -0.00018 0.00000 -0.00027 -3.13591 D35 -3.11256 0.00016 -0.00165 0.00000 -0.00138 -3.11394 D36 0.00890 0.00015 0.00118 0.00000 0.00131 0.01021 D37 1.64598 -0.00813 0.14042 0.00000 0.14091 1.78689 D38 -0.93131 -0.00145 0.02461 0.00000 0.02599 -0.90533 D39 -2.47716 -0.00982 0.12248 0.00000 0.12201 -2.35516 D40 1.22872 -0.00314 0.00668 0.00000 0.00709 1.23581 D41 -0.57536 -0.00275 0.14890 0.00000 0.14844 -0.42693 D42 3.13052 0.00393 0.03309 0.00000 0.03352 -3.11914 D43 0.73538 -0.00551 0.00683 0.00000 0.00807 0.74346 D44 2.88388 -0.00288 0.00448 0.00000 0.00489 2.88877 D45 -1.37861 -0.00416 0.00535 0.00000 0.00584 -1.37277 D46 0.11384 0.00546 -0.02001 0.00000 -0.02216 0.09169 D47 -1.66612 -0.01930 -0.24676 0.00000 -0.24113 -1.90725 Item Value Threshold Converged? Maximum Force 0.024851 0.000450 NO RMS Force 0.004645 0.000300 NO Maximum Displacement 0.372973 0.001800 NO RMS Displacement 0.044874 0.001200 NO Predicted change in Energy=-1.905416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.867283 -1.180832 0.257808 2 6 0 -1.568568 -1.563691 -0.088160 3 6 0 -0.588926 -0.586737 -0.341348 4 6 0 -0.923332 0.783151 -0.188025 5 6 0 -2.222281 1.150279 0.170062 6 6 0 -3.197172 0.170975 0.379399 7 1 0 1.166429 -0.490377 -1.696532 8 1 0 -3.628397 -1.941058 0.432225 9 1 0 -1.312729 -2.617868 -0.166564 10 6 0 0.792193 -0.931259 -0.707321 11 6 0 0.183572 1.769794 -0.331888 12 1 0 -2.475513 2.202890 0.290746 13 1 0 -4.209987 0.460915 0.653233 14 1 0 -0.056816 2.772932 0.054371 15 16 0 1.956829 -0.140764 0.577291 16 8 0 2.220944 -1.335683 1.323615 17 8 0 1.332307 1.345459 0.442336 18 1 0 1.012878 -1.989036 -0.782363 19 1 0 0.530790 1.849428 -1.378046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397475 0.000000 3 C 2.429577 1.406499 0.000000 4 C 2.799097 2.435974 1.418424 0.000000 5 C 2.420290 2.803507 2.438567 1.396523 0.000000 6 C 1.396780 2.424878 2.810080 2.422206 1.397595 7 H 4.535086 3.349488 2.219703 2.874816 4.202294 8 H 1.089798 2.157801 3.416282 3.888883 3.406209 9 H 2.159121 1.087607 2.163315 3.423306 3.890955 10 C 3.792825 2.521214 1.469735 2.480301 3.766916 11 C 4.285050 3.773794 2.479936 1.489764 2.534538 12 H 3.406485 3.892718 3.426481 2.157347 1.089349 13 H 2.157440 3.409661 3.898570 3.407881 2.158623 14 H 4.855138 4.594781 3.424487 2.183766 2.708436 15 S 4.945287 3.859529 2.742928 3.120040 4.392902 16 O 5.200959 4.050369 3.350879 4.081786 5.220435 17 O 4.904361 4.142422 2.835257 2.408620 3.570340 18 H 4.097658 2.706788 2.174101 3.433245 4.607458 19 H 4.837912 4.209571 2.874614 2.160455 3.234942 6 7 8 9 10 6 C 0.000000 7 H 4.877283 0.000000 8 H 2.156254 5.443017 0.000000 9 H 3.409817 3.607387 2.485747 0.000000 10 C 4.279126 1.145848 4.675455 2.750957 0.000000 11 C 3.806781 2.817203 5.374514 4.638731 2.794111 12 H 2.158084 4.946383 4.303657 4.980051 4.636478 13 H 1.088505 5.944090 2.481243 4.306399 5.367594 14 H 4.091169 3.900151 5.926270 5.539572 3.875825 15 S 5.167211 2.432536 5.869996 4.168857 1.905646 16 O 5.702416 3.308750 5.947759 4.043695 2.515868 17 O 4.679696 2.823574 5.950621 4.803638 2.607083 18 H 4.872357 1.762175 4.797808 2.486581 1.083156 19 H 4.450115 2.445436 5.911320 4.982267 2.872355 11 12 13 14 15 11 C 0.000000 12 H 2.765137 0.000000 13 H 4.689029 2.484808 0.000000 14 H 1.101485 2.496181 4.790918 0.000000 15 S 2.760666 5.021999 6.196564 3.580200 0.000000 16 O 4.066394 5.970345 6.710741 4.866198 1.433383 17 O 1.448819 3.906106 5.616398 2.029251 1.617746 18 H 3.875498 5.558119 5.944873 4.951839 2.481091 19 H 1.105146 3.456539 5.341258 1.802765 3.133336 16 17 18 19 16 O 0.000000 17 O 2.958860 0.000000 18 H 2.514247 3.566621 0.000000 19 H 4.505610 2.051879 3.914212 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 2.706718 -1.182722 -0.217116 2 6 0 1.439061 -1.512616 0.269867 3 6 0 0.495050 -0.500979 0.522206 4 6 0 0.828822 0.845263 0.225295 5 6 0 2.095501 1.158467 -0.272404 6 6 0 3.038559 0.148236 -0.480607 7 1 0 -1.135129 -0.261108 2.009506 8 1 0 3.442070 -1.968027 -0.390935 9 1 0 1.180272 -2.551930 0.458926 10 6 0 -0.852572 -0.789567 1.032848 11 6 0 -0.251345 1.859639 0.379170 12 1 0 2.348013 2.192733 -0.503081 13 1 0 4.026715 0.396565 -0.863652 14 1 0 -0.035159 2.822646 -0.109857 15 16 0 -2.116096 -0.088977 -0.209797 16 8 0 -2.456066 -1.337287 -0.826829 17 8 0 -1.467138 1.392203 -0.255202 18 1 0 -1.076670 -1.833363 1.215869 19 1 0 -0.505725 2.032455 1.440666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9599748 0.7722398 0.6156315 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 342.4896731179 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.008011 0.003846 -0.004368 Ang= 1.13 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.007114 -0.004482 0.005229 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551704063312E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9984 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 0.001622502 -0.002623834 -0.000827809 2 6 0.001167744 0.002292488 -0.002003648 3 6 -0.003016137 0.001928085 -0.000458290 4 6 0.000426852 -0.008938441 0.001808493 5 6 -0.001475367 0.001525648 0.000174882 6 6 -0.000240237 0.002425564 0.000393551 7 1 -0.012796765 -0.006858226 0.014556467 8 1 0.000433971 -0.000162844 0.000275068 9 1 0.000031165 -0.000439759 -0.000186699 10 6 0.015218256 0.018157823 -0.018504895 11 6 0.001496804 -0.000998187 0.001727538 12 1 -0.000217996 -0.000064218 0.000045021 13 1 0.000079405 0.000190023 -0.000322599 14 1 0.000446725 0.001139791 0.001558257 15 16 -0.003195125 -0.005457611 -0.019317306 16 8 0.000227048 0.000207103 0.015791419 17 8 0.000205979 0.004564952 0.004294798 18 1 -0.001018616 -0.008206025 0.002168954 19 1 0.000603792 0.001317668 -0.001173203 ------------------------------------------------------------------- Cartesian Forces: Max 0.019317306 RMS 0.006273901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019384853 RMS 0.003325272 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 10 12 ITU= 0 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00690 0.01618 0.01665 0.01809 Eigenvalues --- 0.02028 0.02055 0.02087 0.02131 0.02133 Eigenvalues --- 0.02168 0.02472 0.04147 0.05754 0.07199 Eigenvalues --- 0.07250 0.08564 0.10427 0.11897 0.12348 Eigenvalues --- 0.15998 0.16003 0.16006 0.16038 0.18664 Eigenvalues --- 0.18912 0.21999 0.22246 0.22372 0.23332 Eigenvalues --- 0.23910 0.24919 0.32445 0.32683 0.32734 Eigenvalues --- 0.33045 0.34855 0.34920 0.34972 0.35065 Eigenvalues --- 0.38268 0.39501 0.41082 0.42859 0.44666 Eigenvalues --- 0.46125 0.47105 0.51306 0.55421 0.85705 Eigenvalues --- 1.14047 RFO step: Lambda=-1.68143537D-03 EMin= 3.20522736D-03 Quartic linear search produced a step of -0.00517. Iteration 1 RMS(Cart)= 0.03201932 RMS(Int)= 0.00121524 Iteration 2 RMS(Cart)= 0.00124843 RMS(Int)= 0.00020164 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00020162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64084 -0.00136 -0.00001 0.00064 0.00064 2.64149 R2 2.63953 0.00233 0.00002 -0.00029 -0.00026 2.63928 R3 2.05942 -0.00015 0.00000 0.00018 0.00018 2.05960 R4 2.65790 -0.00298 -0.00001 0.00017 0.00017 2.65806 R5 2.05528 0.00045 0.00000 0.00037 0.00037 2.05565 R6 2.68043 -0.00422 -0.00001 -0.00205 -0.00220 2.67823 R7 2.77740 -0.00013 0.00001 0.00041 0.00049 2.77788 R8 2.63905 0.00144 0.00002 -0.00112 -0.00112 2.63793 R9 2.81525 0.00223 0.00005 -0.00177 -0.00190 2.81335 R10 2.64107 -0.00083 -0.00001 0.00117 0.00116 2.64223 R11 2.05857 -0.00001 0.00000 0.00049 0.00048 2.05905 R12 2.05698 -0.00010 0.00000 0.00008 0.00008 2.05706 R13 2.16534 -0.01938 -0.00014 0.00095 0.00080 2.16614 R14 3.60115 -0.00025 -0.00006 0.00627 0.00633 3.60748 R15 2.04687 0.00766 0.00006 0.00088 0.00094 2.04781 R16 2.08150 0.00149 0.00000 0.00102 0.00102 2.08252 R17 2.73787 -0.00203 -0.00001 -0.00164 -0.00168 2.73619 R18 2.08842 0.00140 0.00000 0.00176 0.00176 2.09018 R19 2.70870 0.00809 -0.00002 0.00456 0.00455 2.71325 R20 3.05710 0.00219 -0.00008 0.00716 0.00719 3.06428 A1 2.10155 -0.00017 0.00000 -0.00007 -0.00008 2.10147 A2 2.09157 -0.00028 0.00001 -0.00138 -0.00137 2.09020 A3 2.09006 0.00045 -0.00001 0.00145 0.00145 2.09151 A4 2.09619 0.00049 -0.00001 0.00020 0.00017 2.09636 A5 2.09670 -0.00028 0.00000 -0.00083 -0.00082 2.09588 A6 2.09028 -0.00021 0.00000 0.00065 0.00066 2.09094 A7 2.07964 0.00045 0.00002 -0.00082 -0.00083 2.07881 A8 2.13710 -0.00331 -0.00003 0.00498 0.00500 2.14210 A9 2.06559 0.00283 0.00002 -0.00455 -0.00459 2.06100 A10 2.09543 0.00124 -0.00001 0.00129 0.00135 2.09678 A11 2.04206 -0.00042 0.00005 -0.00443 -0.00471 2.03735 A12 2.14331 -0.00082 -0.00004 0.00375 0.00392 2.14724 A13 2.09788 -0.00118 -0.00001 -0.00023 -0.00029 2.09759 A14 2.09284 0.00083 0.00000 0.00131 0.00134 2.09417 A15 2.09246 0.00035 0.00001 -0.00108 -0.00104 2.09142 A16 2.09481 -0.00084 0.00001 -0.00069 -0.00070 2.09411 A17 2.09375 0.00064 -0.00001 0.00163 0.00163 2.09538 A18 2.09449 0.00020 0.00000 -0.00095 -0.00094 2.09355 A19 2.01716 -0.00221 -0.00017 0.01513 0.01506 2.03221 A20 1.88515 -0.00122 0.00003 -0.01587 -0.01602 1.86914 A21 2.02376 -0.00355 -0.00006 0.00492 0.00467 2.02842 A22 1.79543 0.00390 0.00015 -0.00131 -0.00102 1.79440 A23 1.82285 0.00211 0.00007 0.00051 0.00048 1.82333 A24 1.90422 0.00210 0.00001 -0.00440 -0.00433 1.89990 A25 1.99011 0.00135 0.00000 0.00300 0.00309 1.99320 A26 1.92148 0.00052 -0.00003 0.00242 0.00234 1.92382 A27 1.95258 -0.00039 0.00000 0.00018 0.00011 1.95269 A28 1.82593 -0.00103 0.00001 -0.00462 -0.00450 1.82143 A29 1.91229 -0.00028 -0.00002 0.00270 0.00267 1.91496 A30 1.85236 -0.00031 0.00005 -0.00453 -0.00457 1.84779 A31 1.68887 0.00812 0.00020 0.00644 0.00527 1.69413 A32 1.65984 0.00074 0.00009 -0.00797 -0.00879 1.65105 A33 2.64756 -0.01147 0.00043 -0.05237 -0.05182 2.59574 A34 2.23920 -0.00054 -0.00001 -0.00558 -0.00565 2.23356 D1 -0.02087 -0.00007 0.00001 -0.00053 -0.00053 -0.02140 D2 3.12508 -0.00001 0.00002 -0.00331 -0.00333 3.12174 D3 3.11880 0.00006 0.00002 0.00040 0.00042 3.11923 D4 -0.01844 0.00012 0.00003 -0.00239 -0.00238 -0.02082 D5 -0.01306 -0.00012 0.00004 -0.00421 -0.00415 -0.01721 D6 -3.13722 -0.00011 0.00002 -0.00325 -0.00322 -3.14044 D7 3.13046 -0.00025 0.00003 -0.00512 -0.00510 3.12536 D8 0.00629 -0.00024 0.00001 -0.00417 -0.00417 0.00213 D9 0.04405 0.00029 -0.00008 0.00799 0.00789 0.05194 D10 3.14038 -0.00035 -0.00002 -0.00208 -0.00223 3.13815 D11 -3.10188 0.00023 -0.00009 0.01076 0.01069 -3.09119 D12 -0.00555 -0.00041 -0.00003 0.00068 0.00057 -0.00498 D13 -0.03401 -0.00031 0.00010 -0.01087 -0.01073 -0.04475 D14 3.03546 -0.00041 0.00014 -0.00158 -0.00141 3.03404 D15 -3.13220 0.00047 0.00004 -0.00146 -0.00133 -3.13353 D16 -0.06273 0.00036 0.00009 0.00783 0.00799 -0.05474 D17 2.15296 -0.00342 -0.00034 0.03341 0.03318 2.18614 D18 -2.13119 -0.00064 -0.00023 0.02979 0.02959 -2.10160 D19 0.01123 -0.00133 -0.00024 0.01494 0.01464 0.02587 D20 -1.03355 -0.00412 -0.00028 0.02350 0.02325 -1.01030 D21 0.96549 -0.00134 -0.00017 0.01988 0.01965 0.98514 D22 3.10790 -0.00202 -0.00018 0.00504 0.00471 3.11261 D23 0.00059 0.00010 -0.00005 0.00628 0.00619 0.00678 D24 3.13765 0.00007 -0.00006 0.00908 0.00901 -3.13652 D25 -3.06454 0.00018 -0.00010 -0.00321 -0.00337 -3.06791 D26 0.07252 0.00016 -0.00011 -0.00041 -0.00054 0.07198 D27 -2.87040 0.00056 -0.00001 -0.01159 -0.01155 -2.88196 D28 -0.82468 0.00048 -0.00001 -0.01385 -0.01366 -0.83834 D29 1.23052 0.00018 0.00002 -0.01781 -0.01777 1.21275 D30 0.19692 0.00055 0.00004 -0.00214 -0.00207 0.19485 D31 2.24265 0.00046 0.00003 -0.00441 -0.00417 2.23847 D32 -1.98534 0.00017 0.00007 -0.00837 -0.00828 -1.99362 D33 0.02313 0.00009 -0.00002 0.00130 0.00130 0.02442 D34 -3.13591 0.00008 0.00000 0.00037 0.00039 -3.13551 D35 -3.11394 0.00011 -0.00001 -0.00151 -0.00153 -3.11547 D36 0.01021 0.00010 0.00001 -0.00243 -0.00244 0.00778 D37 1.78689 -0.00782 0.00082 -0.10267 -0.10213 1.68476 D38 -0.90533 0.00083 0.00014 -0.04414 -0.04404 -0.94936 D39 -2.35516 -0.00888 0.00072 -0.09350 -0.09295 -2.44811 D40 1.23581 -0.00023 0.00004 -0.03496 -0.03486 1.20095 D41 -0.42693 -0.00395 0.00088 -0.09516 -0.09448 -0.52141 D42 -3.11914 0.00470 0.00019 -0.03662 -0.03639 3.12765 D43 0.74346 -0.00271 0.00003 -0.02863 -0.02878 0.71468 D44 2.88877 -0.00144 0.00002 -0.02650 -0.02652 2.86225 D45 -1.37277 -0.00235 0.00003 -0.02747 -0.02746 -1.40023 D46 0.09169 0.00207 -0.00011 0.05144 0.05144 0.14312 D47 -1.90725 -0.00740 -0.00148 0.10266 0.10040 -1.80685 Item Value Threshold Converged? Maximum Force 0.019385 0.000450 NO RMS Force 0.003325 0.000300 NO Maximum Displacement 0.236878 0.001800 NO RMS Displacement 0.032243 0.001200 NO Predicted change in Energy=-8.960691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.856594 -1.184983 0.267766 2 6 0 -1.560348 -1.564808 -0.091911 3 6 0 -0.585531 -0.585610 -0.355333 4 6 0 -0.919259 0.781711 -0.188946 5 6 0 -2.215262 1.147031 0.179216 6 6 0 -3.188124 0.165905 0.393498 7 1 0 1.183858 -0.456667 -1.707314 8 1 0 -3.612976 -1.948181 0.450191 9 1 0 -1.302914 -2.618798 -0.170321 10 6 0 0.795045 -0.919973 -0.733603 11 6 0 0.187824 1.764923 -0.344093 12 1 0 -2.470415 2.199217 0.301843 13 1 0 -4.199056 0.455280 0.674952 14 1 0 -0.044739 2.771426 0.039736 15 16 0 1.940193 -0.152710 0.587080 16 8 0 2.095593 -1.331231 1.392332 17 8 0 1.341295 1.345335 0.423988 18 1 0 1.024116 -1.975149 -0.825452 19 1 0 0.532230 1.835802 -1.392790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397816 0.000000 3 C 2.430067 1.406587 0.000000 4 C 2.798166 2.434453 1.417260 0.000000 5 C 2.420214 2.802944 2.437994 1.395932 0.000000 6 C 1.396645 2.425004 2.810518 2.422025 1.398208 7 H 4.555945 3.371671 2.230519 2.874391 4.205337 8 H 1.089892 2.157343 3.416268 3.888047 3.406959 9 H 2.159090 1.087803 2.163959 3.422134 3.890504 10 C 3.795713 2.524967 1.469992 2.476130 3.764000 11 C 4.283082 3.769192 2.474512 1.488761 2.535835 12 H 3.406333 3.892448 3.426359 2.157842 1.089603 13 H 2.158348 3.410515 3.899039 3.407337 2.158637 14 H 4.859186 4.595359 3.423190 2.185417 2.714642 15 S 4.916982 3.835210 2.730353 3.106739 4.373041 16 O 5.080373 3.952650 3.286139 4.006781 5.118291 17 O 4.903997 4.141813 2.836997 2.409038 3.570481 18 H 4.108454 2.717703 2.177795 3.432509 4.609873 19 H 4.833913 4.199442 2.861633 2.160363 3.239494 6 7 8 9 10 6 C 0.000000 7 H 4.890320 0.000000 8 H 2.157098 5.467088 0.000000 9 H 3.409762 3.636096 2.484179 0.000000 10 C 4.279617 1.146273 4.678593 2.757667 0.000000 11 C 3.807613 2.790326 5.372532 4.633520 2.780126 12 H 2.158209 4.944103 4.304458 4.979886 4.633004 13 H 1.088549 5.956728 2.484075 4.307212 5.368091 14 H 4.098140 3.870687 5.930891 5.539101 3.863899 15 S 5.141850 2.434887 5.837820 4.144031 1.908994 16 O 5.581823 3.347227 5.818592 3.955953 2.525897 17 O 4.680558 2.795433 5.949179 4.802020 2.601927 18 H 4.879847 1.763231 4.809429 2.501709 1.083654 19 H 4.452012 2.403947 5.907439 4.970478 2.845680 11 12 13 14 15 11 C 0.000000 12 H 2.769852 0.000000 13 H 4.690238 2.483692 0.000000 14 H 1.102025 2.505999 4.798582 0.000000 15 S 2.759565 5.006635 6.169908 3.576327 0.000000 16 O 4.030004 5.873812 6.582467 4.821030 1.435790 17 O 1.447929 3.908090 5.616999 2.025456 1.621548 18 H 3.862541 5.559485 5.953127 4.941758 2.481073 19 H 1.106076 3.466948 5.344761 1.805662 3.139495 16 17 18 19 16 O 0.000000 17 O 2.944599 0.000000 18 H 2.545831 3.561926 0.000000 19 H 4.497901 2.048372 3.884221 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 2.693831 -1.170602 -0.204848 2 6 0 1.431985 -1.497524 0.299885 3 6 0 0.487232 -0.485388 0.547901 4 6 0 0.810565 0.854918 0.219784 5 6 0 2.071382 1.166579 -0.291911 6 6 0 3.018416 0.157353 -0.490850 7 1 0 -1.158516 -0.203192 2.026784 8 1 0 3.428766 -1.957192 -0.375170 9 1 0 1.178267 -2.535562 0.503403 10 6 0 -0.856855 -0.764217 1.073793 11 6 0 -0.275279 1.862082 0.371353 12 1 0 2.319009 2.198526 -0.538897 13 1 0 4.002413 0.405410 -0.884748 14 1 0 -0.072850 2.823305 -0.128179 15 16 0 -2.108670 -0.115793 -0.213359 16 8 0 -2.337386 -1.365411 -0.882415 17 8 0 -1.492256 1.383569 -0.250331 18 1 0 -1.081160 -1.802469 1.288330 19 1 0 -0.527725 2.039379 1.433539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9349092 0.7838284 0.6258120 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 342.9811952878 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.004394 0.002447 -0.004767 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567435337620E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9984 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 0.001900752 -0.002737016 -0.000873739 2 6 0.001326984 0.002121489 -0.002166121 3 6 -0.002679500 0.000560371 -0.000678844 4 6 -0.000029792 -0.007994728 0.000854564 5 6 -0.002262737 0.001583221 0.000295939 6 6 0.000131463 0.002788693 0.000416225 7 1 -0.014031819 -0.007300827 0.014584774 8 1 0.000374405 -0.000033020 0.000235363 9 1 0.000072431 -0.000326669 -0.000361038 10 6 0.017803324 0.017248834 -0.016160757 11 6 0.001879940 0.000245338 0.001440118 12 1 -0.000037251 -0.000183376 0.000175931 13 1 0.000115933 0.000063637 -0.000316659 14 1 0.000200854 0.001003640 0.001266418 15 16 -0.002993201 -0.007127497 -0.021112004 16 8 -0.000900606 0.001734545 0.015628548 17 8 0.000610404 0.004610548 0.006076979 18 1 -0.001674185 -0.007841695 0.001769949 19 1 0.000192599 0.001584512 -0.001075644 ------------------------------------------------------------------- Cartesian Forces: Max 0.021112004 RMS 0.006409761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020099601 RMS 0.003427919 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 11 12 13 DE= -1.57D-03 DEPred=-8.96D-04 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 2.5153D+00 7.0731D-01 Trust test= 1.76D+00 RLast= 2.36D-01 DXMaxT set to 1.50D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00552 0.01503 0.01677 0.01761 Eigenvalues --- 0.02033 0.02058 0.02098 0.02129 0.02134 Eigenvalues --- 0.02168 0.03035 0.04928 0.05745 0.07166 Eigenvalues --- 0.07535 0.08307 0.09638 0.11966 0.12555 Eigenvalues --- 0.13735 0.15998 0.16003 0.16036 0.16112 Eigenvalues --- 0.18775 0.21643 0.22000 0.22665 0.22692 Eigenvalues --- 0.24761 0.25441 0.30959 0.32689 0.32694 Eigenvalues --- 0.33052 0.33441 0.34861 0.34923 0.34975 Eigenvalues --- 0.35069 0.39021 0.39684 0.42203 0.43771 Eigenvalues --- 0.45526 0.46875 0.48728 0.54208 0.56802 Eigenvalues --- 1.03594 RFO step: Lambda=-8.48595306D-03 EMin= 2.45479092D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07500485 RMS(Int)= 0.01774135 Iteration 2 RMS(Cart)= 0.02355579 RMS(Int)= 0.00176116 Iteration 3 RMS(Cart)= 0.00089053 RMS(Int)= 0.00147963 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00147963 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64149 -0.00151 0.00129 -0.00323 -0.00186 2.63963 R2 2.63928 0.00249 -0.00051 0.00193 0.00148 2.64076 R3 2.05960 -0.00020 0.00035 -0.00036 -0.00001 2.05959 R4 2.65806 -0.00342 0.00033 0.00206 0.00243 2.66049 R5 2.05565 0.00036 0.00074 0.00247 0.00320 2.05885 R6 2.67823 -0.00254 -0.00440 -0.01166 -0.01641 2.66183 R7 2.77788 -0.00068 0.00097 0.02085 0.02278 2.80066 R8 2.63793 0.00167 -0.00224 0.00336 0.00104 2.63897 R9 2.81335 0.00290 -0.00379 -0.00312 -0.00818 2.80518 R10 2.64223 -0.00117 0.00232 -0.00143 0.00087 2.64310 R11 2.05905 -0.00015 0.00096 0.00101 0.00197 2.06102 R12 2.05706 -0.00017 0.00017 -0.00047 -0.00031 2.05675 R13 2.16614 -0.02010 0.00161 -0.05486 -0.05325 2.11289 R14 3.60748 -0.00139 0.01265 -0.00474 0.00914 3.61662 R15 2.04781 0.00713 0.00188 0.02679 0.02868 2.07648 R16 2.08252 0.00132 0.00204 0.00861 0.01065 2.09318 R17 2.73619 -0.00088 -0.00336 -0.01379 -0.01824 2.71795 R18 2.09018 0.00118 0.00351 0.00777 0.01128 2.10146 R19 2.71325 0.00724 0.00909 0.01635 0.02545 2.73870 R20 3.06428 0.00278 0.01437 0.00943 0.02385 3.08813 A1 2.10147 0.00006 -0.00015 -0.00204 -0.00216 2.09931 A2 2.09020 -0.00027 -0.00274 -0.00325 -0.00601 2.08418 A3 2.09151 0.00020 0.00290 0.00529 0.00816 2.09968 A4 2.09636 0.00032 0.00034 0.00754 0.00788 2.10425 A5 2.09588 -0.00008 -0.00164 -0.00690 -0.00856 2.08732 A6 2.09094 -0.00024 0.00132 -0.00063 0.00066 2.09160 A7 2.07881 0.00056 -0.00165 -0.00732 -0.00938 2.06943 A8 2.14210 -0.00377 0.00999 -0.01913 -0.00944 2.13266 A9 2.06100 0.00318 -0.00918 0.02658 0.01786 2.07886 A10 2.09678 0.00092 0.00270 0.00467 0.00782 2.10460 A11 2.03735 0.00000 -0.00941 0.01859 0.00726 2.04461 A12 2.14724 -0.00094 0.00785 -0.02268 -0.01381 2.13343 A13 2.09759 -0.00132 -0.00057 0.00168 0.00085 2.09844 A14 2.09417 0.00079 0.00267 0.00290 0.00569 2.09986 A15 2.09142 0.00053 -0.00208 -0.00458 -0.00655 2.08487 A16 2.09411 -0.00056 -0.00140 -0.00446 -0.00595 2.08816 A17 2.09538 0.00039 0.00326 0.00571 0.00901 2.10439 A18 2.09355 0.00017 -0.00188 -0.00121 -0.00304 2.09051 A19 2.03221 -0.00285 0.03012 0.00995 0.04140 2.07362 A20 1.86914 -0.00139 -0.03203 -0.01143 -0.04545 1.82369 A21 2.02842 -0.00377 0.00934 -0.02343 -0.01688 2.01154 A22 1.79440 0.00410 -0.00205 0.03777 0.03671 1.83112 A23 1.82333 0.00234 0.00096 0.01333 0.01427 1.83760 A24 1.89990 0.00288 -0.00866 -0.02101 -0.03067 1.86923 A25 1.99320 0.00134 0.00618 -0.00414 0.00281 1.99601 A26 1.92382 0.00010 0.00469 0.01928 0.02220 1.94602 A27 1.95269 -0.00056 0.00022 0.00168 0.00199 1.95467 A28 1.82143 -0.00046 -0.00900 -0.01305 -0.02032 1.80111 A29 1.91496 -0.00044 0.00533 0.00444 0.00945 1.92441 A30 1.84779 -0.00008 -0.00913 -0.00938 -0.01919 1.82860 A31 1.69413 0.00754 0.01054 0.05919 0.06185 1.75598 A32 1.65105 0.00211 -0.01757 0.02513 0.00175 1.65281 A33 2.59574 -0.01179 -0.10365 -0.15071 -0.25193 2.34380 A34 2.23356 -0.00120 -0.01130 0.00309 -0.01183 2.22173 D1 -0.02140 -0.00011 -0.00106 0.00249 0.00126 -0.02014 D2 3.12174 -0.00001 -0.00667 0.00046 -0.00655 3.11519 D3 3.11923 0.00005 0.00085 0.00731 0.00818 3.12740 D4 -0.02082 0.00014 -0.00476 0.00528 0.00037 -0.02045 D5 -0.01721 -0.00004 -0.00829 -0.00139 -0.00950 -0.02671 D6 -3.14044 -0.00004 -0.00643 -0.00422 -0.01045 3.13230 D7 3.12536 -0.00020 -0.01020 -0.00621 -0.01648 3.10887 D8 0.00213 -0.00019 -0.00834 -0.00904 -0.01743 -0.01530 D9 0.05194 0.00020 0.01579 -0.00216 0.01346 0.06541 D10 3.13815 -0.00047 -0.00445 0.00163 -0.00357 3.13458 D11 -3.09119 0.00011 0.02137 -0.00014 0.02128 -3.06991 D12 -0.00498 -0.00056 0.00113 0.00365 0.00425 -0.00073 D13 -0.04475 -0.00015 -0.02147 0.00071 -0.02032 -0.06507 D14 3.03404 -0.00052 -0.00282 0.00992 0.00763 3.04167 D15 -3.13353 0.00070 -0.00266 -0.00150 -0.00299 -3.13652 D16 -0.05474 0.00034 0.01599 0.00771 0.02496 -0.02978 D17 2.18614 -0.00377 0.06636 -0.09578 -0.02881 2.15733 D18 -2.10160 -0.00119 0.05917 -0.05079 0.00831 -2.09329 D19 0.02587 -0.00104 0.02928 -0.10258 -0.07299 -0.04713 D20 -1.01030 -0.00451 0.04649 -0.09303 -0.04675 -1.05705 D21 0.98514 -0.00193 0.03931 -0.04804 -0.00963 0.97551 D22 3.11261 -0.00177 0.00941 -0.09983 -0.09094 3.02167 D23 0.00678 -0.00002 0.01238 0.00064 0.01266 0.01944 D24 -3.13652 -0.00014 0.01803 0.00135 0.01925 -3.11727 D25 -3.06791 0.00033 -0.00674 -0.01079 -0.01757 -3.08548 D26 0.07198 0.00021 -0.00108 -0.01008 -0.01099 0.06099 D27 -2.88196 0.00063 -0.02311 0.05243 0.03023 -2.85173 D28 -0.83834 0.00098 -0.02732 0.04653 0.02161 -0.81673 D29 1.21275 0.00060 -0.03554 0.04833 0.01327 1.22602 D30 0.19485 0.00032 -0.00414 0.06306 0.05954 0.25439 D31 2.23847 0.00067 -0.00835 0.05716 0.05092 2.28939 D32 -1.99362 0.00030 -0.01657 0.05896 0.04258 -1.95104 D33 0.02442 0.00007 0.00259 -0.00016 0.00263 0.02705 D34 -3.13551 0.00007 0.00078 0.00275 0.00369 -3.13182 D35 -3.11547 0.00019 -0.00306 -0.00088 -0.00391 -3.11938 D36 0.00778 0.00019 -0.00487 0.00203 -0.00284 0.00493 D37 1.68476 -0.00764 -0.20426 -0.11138 -0.31714 1.36762 D38 -0.94936 0.00131 -0.08808 0.01833 -0.06955 -1.01891 D39 -2.44811 -0.00945 -0.18590 -0.08587 -0.27311 -2.72122 D40 1.20095 -0.00049 -0.06972 0.04385 -0.02552 1.17543 D41 -0.52141 -0.00392 -0.18896 -0.06175 -0.25280 -0.77421 D42 3.12765 0.00503 -0.07278 0.06796 -0.00521 3.12244 D43 0.71468 -0.00309 -0.05756 -0.09526 -0.15364 0.56104 D44 2.86225 -0.00170 -0.05304 -0.09763 -0.15075 2.71150 D45 -1.40023 -0.00243 -0.05492 -0.10234 -0.15654 -1.55677 D46 0.14312 0.00184 0.10287 0.06356 0.16820 0.31132 D47 -1.80685 -0.00877 0.20079 0.00794 0.20228 -1.60457 Item Value Threshold Converged? Maximum Force 0.020100 0.000450 NO RMS Force 0.003428 0.000300 NO Maximum Displacement 0.623724 0.001800 NO RMS Displacement 0.093347 0.001200 NO Predicted change in Energy=-7.991876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.830250 -1.193769 0.267990 2 6 0 -1.542667 -1.562271 -0.128841 3 6 0 -0.568366 -0.582186 -0.397676 4 6 0 -0.895876 0.770519 -0.180831 5 6 0 -2.184150 1.134823 0.216399 6 6 0 -3.159895 0.154962 0.426306 7 1 0 1.206431 -0.517831 -1.772315 8 1 0 -3.573727 -1.967614 0.458417 9 1 0 -1.290658 -2.617863 -0.224876 10 6 0 0.810646 -0.932607 -0.812395 11 6 0 0.192300 1.766161 -0.348509 12 1 0 -2.439182 2.185311 0.361107 13 1 0 -4.164102 0.447807 0.726959 14 1 0 -0.020239 2.755551 0.101879 15 16 0 1.926010 -0.177823 0.547391 16 8 0 1.765532 -1.160758 1.600209 17 8 0 1.394554 1.351139 0.323043 18 1 0 1.029818 -2.008714 -0.849566 19 1 0 0.488757 1.883682 -1.413850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396832 0.000000 3 C 2.435829 1.407871 0.000000 4 C 2.793147 2.421352 1.408579 0.000000 5 C 2.417115 2.793744 2.436384 1.396481 0.000000 6 C 1.397428 2.423325 2.817509 2.423491 1.398666 7 H 4.573240 3.368887 2.245813 2.934682 4.264069 8 H 1.089889 2.152762 3.418260 3.882898 3.408022 9 H 2.154369 1.089498 2.166921 3.411587 3.882744 10 C 3.806778 2.530179 1.482046 2.492334 3.781731 11 C 4.275168 3.759896 2.468960 1.484435 2.522939 12 H 3.402908 3.884347 3.425601 2.162666 1.090645 13 H 2.164391 3.412438 3.905766 3.407276 2.157052 14 H 4.849833 4.584168 3.419135 2.187925 2.705990 15 S 4.871572 3.795484 2.697883 3.064751 4.327356 16 O 4.785092 3.754331 3.126239 3.739656 4.773323 17 O 4.932398 4.161661 2.847848 2.416004 3.586821 18 H 4.100389 2.708585 2.189378 3.446685 4.620356 19 H 4.828571 4.201490 2.868906 2.162563 3.219151 6 7 8 9 10 6 C 0.000000 7 H 4.934712 0.000000 8 H 2.162779 5.470644 0.000000 9 H 3.406852 3.611115 2.470247 0.000000 10 C 4.299114 1.118092 4.680698 2.756945 0.000000 11 C 3.799146 2.876161 5.364249 4.629699 2.807292 12 H 2.155457 5.014873 4.306210 4.973224 4.654020 13 H 1.088385 6.001787 2.500983 4.308249 5.387326 14 H 4.089714 3.966402 5.921375 5.531212 3.889573 15 S 5.098219 2.452434 5.784322 4.110614 1.913832 16 O 5.231539 3.478486 5.519275 3.846348 2.604711 17 O 4.710043 2.814066 5.976309 4.823231 2.616422 18 H 4.884981 1.762212 4.785931 2.479094 1.098828 19 H 4.437039 2.531958 5.902681 4.984364 2.897731 11 12 13 14 15 11 C 0.000000 12 H 2.757524 0.000000 13 H 4.676850 2.475503 0.000000 14 H 1.107662 2.498731 4.784141 0.000000 15 S 2.754535 4.967293 6.124796 3.548387 0.000000 16 O 3.852196 5.514632 6.205692 4.557571 1.449255 17 O 1.438277 3.923623 5.646044 2.005723 1.634168 18 H 3.898996 5.575798 5.957914 4.970522 2.471196 19 H 1.112047 3.437191 5.319201 1.821172 3.187784 16 17 18 19 16 O 0.000000 17 O 2.842254 0.000000 18 H 2.694754 3.577242 0.000000 19 H 4.470271 2.029992 3.970127 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 2.693446 -1.094614 -0.171135 2 6 0 1.451299 -1.444221 0.363641 3 6 0 0.470851 -0.461581 0.598673 4 6 0 0.739890 0.865114 0.209326 5 6 0 1.982822 1.210522 -0.325436 6 6 0 2.969157 0.234736 -0.502219 7 1 0 -1.196107 -0.282218 2.092915 8 1 0 3.443514 -1.868590 -0.333047 9 1 0 1.239376 -2.487637 0.594680 10 6 0 -0.861618 -0.793208 1.156359 11 6 0 -0.362173 1.849407 0.351355 12 1 0 2.194234 2.243480 -0.604378 13 1 0 3.938431 0.513800 -0.911137 14 1 0 -0.214364 2.786506 -0.220408 15 16 0 -2.098924 -0.219875 -0.186442 16 8 0 -1.988764 -1.310828 -1.134084 17 8 0 -1.598613 1.335772 -0.174035 18 1 0 -1.044640 -1.862883 1.328753 19 1 0 -0.580689 2.079048 1.417266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8954134 0.8058515 0.6537629 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 344.1094281580 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 -0.004997 0.007640 -0.018885 Ang= -2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662484919432E-01 A.U. after 19 cycles NFock= 18 Conv=0.36D-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 0.001867891 -0.002232607 -0.000508444 2 6 0.002247134 -0.000302855 -0.002538146 3 6 0.001274839 -0.007931582 -0.003657058 4 6 -0.001281981 -0.002711743 -0.001146160 5 6 -0.005093341 0.000988901 0.000820992 6 6 0.001399884 0.003171986 0.000122532 7 1 -0.011748136 -0.001419397 0.007035240 8 1 -0.000236340 0.000590954 0.000082612 9 1 0.000251603 0.000399706 -0.000768342 10 6 0.014727000 0.005594016 0.005715781 11 6 0.003543809 0.005467583 -0.002286307 12 1 0.000852367 -0.000551116 0.000300948 13 1 0.000102198 -0.000640640 -0.000137124 14 1 -0.000680321 -0.000193916 -0.000704499 15 16 -0.003108299 -0.013189238 -0.019148031 16 8 -0.003185127 0.007920501 0.006274562 17 8 0.004884360 0.004158153 0.010050655 18 1 -0.004046366 -0.001030395 -0.000076322 19 1 -0.001771174 0.001911688 0.000567112 ------------------------------------------------------------------- Cartesian Forces: Max 0.019148031 RMS 0.005128584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010725166 RMS 0.003045565 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= -9.50D-03 DEPred=-7.99D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.05D-01 DXNew= 2.5153D+00 2.1162D+00 Trust test= 1.19D+00 RLast= 7.05D-01 DXMaxT set to 2.12D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00555 0.01359 0.01694 0.01752 Eigenvalues --- 0.02035 0.02057 0.02097 0.02128 0.02134 Eigenvalues --- 0.02167 0.02961 0.04894 0.05281 0.06083 Eigenvalues --- 0.07104 0.07429 0.08684 0.11073 0.12167 Eigenvalues --- 0.12559 0.15998 0.16003 0.16038 0.16089 Eigenvalues --- 0.19099 0.21584 0.22003 0.22573 0.22866 Eigenvalues --- 0.24735 0.25744 0.30238 0.32675 0.32698 Eigenvalues --- 0.33154 0.33615 0.34873 0.34923 0.34977 Eigenvalues --- 0.35078 0.39279 0.39905 0.42756 0.43937 Eigenvalues --- 0.45604 0.47057 0.49768 0.54285 0.56384 Eigenvalues --- 1.04469 RFO step: Lambda=-6.22782728D-03 EMin= 3.30654570D-03 Quartic linear search produced a step of 0.80747. Iteration 1 RMS(Cart)= 0.07777356 RMS(Int)= 0.01792195 Iteration 2 RMS(Cart)= 0.02387173 RMS(Int)= 0.00170245 Iteration 3 RMS(Cart)= 0.00101402 RMS(Int)= 0.00134302 Iteration 4 RMS(Cart)= 0.00000204 RMS(Int)= 0.00134302 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63963 -0.00098 -0.00150 -0.00322 -0.00477 2.63486 R2 2.64076 0.00238 0.00119 0.00494 0.00612 2.64687 R3 2.05959 -0.00024 0.00000 -0.00075 -0.00076 2.05883 R4 2.66049 -0.00377 0.00196 -0.00198 -0.00005 2.66044 R5 2.05885 -0.00026 0.00259 0.00019 0.00278 2.06163 R6 2.66183 0.00370 -0.01325 0.00048 -0.01308 2.64875 R7 2.80066 -0.00791 0.01839 -0.00635 0.01171 2.81237 R8 2.63897 0.00254 0.00084 0.00516 0.00605 2.64501 R9 2.80518 0.00713 -0.00660 0.02652 0.01994 2.82512 R10 2.64310 -0.00152 0.00070 -0.00271 -0.00198 2.64112 R11 2.06102 -0.00069 0.00159 -0.00194 -0.00035 2.06067 R12 2.05675 -0.00030 -0.00025 -0.00100 -0.00125 2.05550 R13 2.11289 -0.01073 -0.04300 -0.04030 -0.08330 2.02959 R14 3.61662 -0.00737 0.00738 -0.05111 -0.04240 3.57422 R15 2.07648 0.00020 0.02315 0.00910 0.03226 2.10874 R16 2.09318 -0.00033 0.00860 0.00028 0.00888 2.10206 R17 2.71795 0.00488 -0.01473 0.00939 -0.00617 2.71177 R18 2.10146 -0.00081 0.00911 -0.00075 0.00836 2.10982 R19 2.73870 -0.00046 0.02055 0.00371 0.02425 2.76295 R20 3.08813 0.00365 0.01926 0.00543 0.02446 3.11258 A1 2.09931 0.00068 -0.00175 0.00010 -0.00174 2.09757 A2 2.08418 0.00027 -0.00486 0.00335 -0.00148 2.08271 A3 2.09968 -0.00095 0.00659 -0.00343 0.00319 2.10287 A4 2.10425 -0.00109 0.00637 -0.00521 0.00108 2.10533 A5 2.08732 0.00110 -0.00691 0.00306 -0.00384 2.08348 A6 2.09160 -0.00001 0.00053 0.00214 0.00271 2.09430 A7 2.06943 0.00227 -0.00757 0.01035 0.00292 2.07236 A8 2.13266 -0.00369 -0.00762 -0.00725 -0.01481 2.11784 A9 2.07886 0.00137 0.01443 -0.00235 0.01170 2.09056 A10 2.10460 -0.00155 0.00631 -0.00577 0.00035 2.10494 A11 2.04461 0.00173 0.00586 0.01482 0.02049 2.06510 A12 2.13343 -0.00020 -0.01115 -0.00900 -0.02034 2.11309 A13 2.09844 -0.00121 0.00069 -0.00180 -0.00107 2.09738 A14 2.09986 0.00001 0.00459 -0.00277 0.00178 2.10165 A15 2.08487 0.00120 -0.00529 0.00458 -0.00075 2.08413 A16 2.08816 0.00093 -0.00481 0.00397 -0.00086 2.08729 A17 2.10439 -0.00107 0.00728 -0.00539 0.00188 2.10627 A18 2.09051 0.00014 -0.00246 0.00152 -0.00093 2.08957 A19 2.07362 -0.00457 0.03343 -0.05140 -0.01674 2.05688 A20 1.82369 0.00192 -0.03670 0.01323 -0.02603 1.79766 A21 2.01154 -0.00456 -0.01363 -0.01831 -0.03404 1.97750 A22 1.83112 0.00187 0.02964 0.03054 0.06052 1.89164 A23 1.83760 0.00293 0.01152 0.01432 0.02518 1.86278 A24 1.86923 0.00384 -0.02476 0.02384 -0.00215 1.86707 A25 1.99601 0.00053 0.00227 -0.00510 -0.00372 1.99229 A26 1.94602 -0.00072 0.01792 0.00291 0.01868 1.96470 A27 1.95467 -0.00099 0.00160 -0.00493 -0.00149 1.95319 A28 1.80111 0.00166 -0.01641 0.00935 -0.00447 1.79664 A29 1.92441 -0.00091 0.00763 -0.01158 -0.00429 1.92012 A30 1.82860 0.00064 -0.01549 0.01201 -0.00479 1.82381 A31 1.75598 0.00258 0.04994 0.07094 0.12508 1.88106 A32 1.65281 0.00656 0.00142 0.04506 0.04392 1.69672 A33 2.34380 -0.00937 -0.20343 -0.08385 -0.28574 2.05806 A34 2.22173 -0.00530 -0.00955 -0.03628 -0.05183 2.16989 D1 -0.02014 -0.00011 0.00101 0.00610 0.00679 -0.01335 D2 3.11519 -0.00007 -0.00529 0.00610 0.00035 3.11554 D3 3.12740 0.00002 0.00660 0.00319 0.00976 3.13716 D4 -0.02045 0.00006 0.00030 0.00319 0.00332 -0.01713 D5 -0.02671 0.00021 -0.00767 0.00855 0.00105 -0.02567 D6 3.13230 0.00013 -0.00844 0.00186 -0.00626 3.12604 D7 3.10887 0.00009 -0.01331 0.01151 -0.00197 3.10690 D8 -0.01530 0.00001 -0.01407 0.00482 -0.00928 -0.02458 D9 0.06541 -0.00021 0.01087 -0.02380 -0.01300 0.05241 D10 3.13458 -0.00089 -0.00288 -0.01169 -0.01553 3.11905 D11 -3.06991 -0.00026 0.01718 -0.02381 -0.00650 -3.07641 D12 -0.00073 -0.00094 0.00343 -0.01170 -0.00903 -0.00976 D13 -0.06507 0.00045 -0.01641 0.02776 0.01189 -0.05317 D14 3.04167 -0.00023 0.00616 0.02894 0.03537 3.07704 D15 -3.13652 0.00132 -0.00241 0.01627 0.01550 -3.12102 D16 -0.02978 0.00064 0.02016 0.01744 0.03898 0.00920 D17 2.15733 -0.00385 -0.02326 -0.06906 -0.09173 2.06560 D18 -2.09329 -0.00261 0.00671 -0.04929 -0.04367 -2.13696 D19 -0.04713 0.00095 -0.05894 -0.02100 -0.07932 -0.12645 D20 -1.05705 -0.00450 -0.03775 -0.05639 -0.09466 -1.15171 D21 0.97551 -0.00326 -0.00778 -0.03661 -0.04659 0.92891 D22 3.02167 0.00030 -0.07343 -0.00833 -0.08225 2.93942 D23 0.01944 -0.00044 0.01023 -0.01405 -0.00445 0.01499 D24 -3.11727 -0.00063 0.01554 -0.01507 0.00004 -3.11723 D25 -3.08548 0.00025 -0.01419 -0.01578 -0.02942 -3.11491 D26 0.06099 0.00005 -0.00888 -0.01679 -0.02494 0.03605 D27 -2.85173 0.00022 0.02441 -0.01704 0.00955 -2.84218 D28 -0.81673 0.00220 0.01745 -0.00639 0.01448 -0.80226 D29 1.22602 0.00189 0.01071 0.00743 0.01978 1.24580 D30 0.25439 -0.00050 0.04808 -0.01576 0.03359 0.28798 D31 2.28939 0.00148 0.04111 -0.00511 0.03852 2.32790 D32 -1.95104 0.00117 0.03438 0.00871 0.04382 -1.90722 D33 0.02705 -0.00002 0.00212 -0.00465 -0.00216 0.02489 D34 -3.13182 0.00004 0.00298 0.00192 0.00511 -3.12671 D35 -3.11938 0.00017 -0.00316 -0.00366 -0.00659 -3.12597 D36 0.00493 0.00024 -0.00230 0.00290 0.00067 0.00561 D37 1.36762 -0.00573 -0.25608 -0.03000 -0.28550 1.08212 D38 -1.01891 0.00107 -0.05616 0.02051 -0.03569 -1.05461 D39 -2.72122 -0.00906 -0.22052 -0.06693 -0.28793 -3.00914 D40 1.17543 -0.00226 -0.02060 -0.01641 -0.03812 1.13732 D41 -0.77421 -0.00339 -0.20413 -0.02781 -0.23224 -1.00645 D42 3.12244 0.00341 -0.00421 0.02271 0.01757 3.14001 D43 0.56104 -0.00262 -0.12406 0.00940 -0.11146 0.44957 D44 2.71150 -0.00134 -0.12173 0.01068 -0.10866 2.60284 D45 -1.55677 -0.00143 -0.12640 0.00629 -0.11698 -1.67375 D46 0.31132 -0.00145 0.13582 -0.02486 0.11000 0.42132 D47 -1.60457 -0.00811 0.16334 -0.14004 0.02675 -1.57782 Item Value Threshold Converged? Maximum Force 0.010725 0.000450 NO RMS Force 0.003046 0.000300 NO Maximum Displacement 0.621690 0.001800 NO RMS Displacement 0.096697 0.001200 NO Predicted change in Energy=-7.661488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817240 -1.207366 0.240605 2 6 0 -1.541569 -1.573366 -0.186955 3 6 0 -0.556978 -0.595675 -0.425125 4 6 0 -0.863185 0.746856 -0.163414 5 6 0 -2.143783 1.115248 0.264912 6 6 0 -3.128475 0.141554 0.453697 7 1 0 1.159346 -0.616159 -1.809185 8 1 0 -3.564247 -1.981126 0.414552 9 1 0 -1.306051 -2.629592 -0.325252 10 6 0 0.817936 -0.970131 -0.854386 11 6 0 0.214916 1.767520 -0.339287 12 1 0 -2.385219 2.163139 0.445833 13 1 0 -4.125202 0.437392 0.773328 14 1 0 0.007166 2.739576 0.160009 15 16 0 1.906516 -0.204610 0.489616 16 8 0 1.552266 -0.831774 1.761967 17 8 0 1.458527 1.362352 0.251072 18 1 0 1.002040 -2.070571 -0.835200 19 1 0 0.458175 1.935252 -1.415946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394309 0.000000 3 C 2.434367 1.407844 0.000000 4 C 2.792945 2.417476 1.401658 0.000000 5 C 2.418403 2.792041 2.433384 1.399681 0.000000 6 C 1.400665 2.422738 2.815747 2.424615 1.397619 7 H 4.512693 3.292844 2.204952 2.942279 4.267354 8 H 1.089487 2.149257 3.415875 3.882224 3.409933 9 H 2.150957 1.090967 2.169771 3.409212 3.882515 10 C 3.803917 2.525197 1.488244 2.500331 3.791229 11 C 4.287212 3.777561 2.487544 1.494988 2.520710 12 H 3.404272 3.882478 3.422293 2.166478 1.090458 13 H 2.167899 3.411810 3.903298 3.407933 2.154993 14 H 4.854082 4.595697 3.432861 2.198419 2.697411 15 S 4.835431 3.771012 2.656780 3.000497 4.265846 16 O 4.642003 3.730961 3.047625 3.468943 4.437662 17 O 4.988560 4.220294 2.890219 2.437412 3.610801 18 H 4.060711 2.671588 2.184952 3.445034 4.610411 19 H 4.832034 4.221350 2.901354 2.174193 3.204354 6 7 8 9 10 6 C 0.000000 7 H 4.907156 0.000000 8 H 2.167302 5.396339 0.000000 9 H 3.406941 3.512001 2.463183 0.000000 10 C 4.303613 1.074011 4.672883 2.746836 0.000000 11 C 3.801428 2.955414 5.376122 4.652755 2.850209 12 H 2.153903 5.037216 4.308830 4.972872 4.665636 13 H 1.087726 5.975432 2.508509 4.308234 5.391213 14 H 4.082673 4.057856 5.924931 5.548692 3.930429 15 S 5.047005 2.451963 5.752468 4.106718 1.891393 16 O 4.956639 3.599167 5.414355 3.969711 2.720972 17 O 4.750999 2.872050 6.036044 4.889852 2.659487 18 H 4.859620 1.757472 4.735067 2.428957 1.115899 19 H 4.424588 2.675065 5.904966 5.013971 2.980944 11 12 13 14 15 11 C 0.000000 12 H 2.744746 0.000000 13 H 4.673733 2.472448 0.000000 14 H 1.112362 2.477394 4.769976 0.000000 15 S 2.727249 4.901749 6.072419 3.519148 0.000000 16 O 3.600014 5.119131 5.901002 4.208104 1.462089 17 O 1.435009 3.931103 5.683865 2.002869 1.647109 18 H 3.949232 5.571254 5.930080 5.011759 2.460695 19 H 1.116470 3.406325 5.295645 1.825919 3.210587 16 17 18 19 16 O 0.000000 17 O 2.665667 0.000000 18 H 2.929615 3.629507 0.000000 19 H 4.353458 2.026787 4.084075 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 2.728173 -0.985059 -0.174019 2 6 0 1.515143 -1.410661 0.365907 3 6 0 0.475567 -0.492254 0.606400 4 6 0 0.659453 0.846459 0.234004 5 6 0 1.877151 1.274741 -0.307193 6 6 0 2.919734 0.363894 -0.498812 7 1 0 -1.140276 -0.536842 2.106025 8 1 0 3.519808 -1.713182 -0.347608 9 1 0 1.371431 -2.468388 0.591228 10 6 0 -0.835434 -0.933340 1.155572 11 6 0 -0.480530 1.796320 0.416184 12 1 0 2.024619 2.321519 -0.574789 13 1 0 3.867694 0.707294 -0.906972 14 1 0 -0.381447 2.742165 -0.160799 15 16 0 -2.065091 -0.348099 -0.156985 16 8 0 -1.747046 -1.038414 -1.405992 17 8 0 -1.724915 1.260369 -0.056590 18 1 0 -0.934833 -2.042724 1.223517 19 1 0 -0.665401 2.023498 1.493549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8970690 0.8141420 0.6786647 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0583457650 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999161 -0.034217 0.005308 -0.021851 Ang= -4.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.730790536209E-01 A.U. after 18 cycles NFock= 17 Conv=0.94D-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 0.000208598 0.000153101 0.000122485 2 6 0.002141939 -0.001988334 -0.001880724 3 6 0.000276125 -0.011422779 -0.004727002 4 6 0.001110174 0.006804035 -0.001716898 5 6 -0.004250911 -0.000181766 0.000137397 6 6 0.002115759 0.001334749 -0.000509777 7 1 -0.001406898 0.005749600 -0.009419699 8 1 -0.000735451 0.000896581 0.000104101 9 1 0.000276134 0.001233389 -0.000824847 10 6 0.002176263 -0.007866430 0.030202549 11 6 0.000484324 0.004246124 -0.003102353 12 1 0.001142340 -0.000495517 0.000385824 13 1 -0.000160796 -0.000915301 0.000258950 14 1 -0.000883867 -0.002116089 -0.001477640 15 16 0.003399723 -0.012006605 -0.003630099 16 8 -0.002254220 0.004487575 -0.008206463 17 8 0.002461742 0.005408146 0.003510325 18 1 -0.003275473 0.005755117 -0.001848610 19 1 -0.002825503 0.000924406 0.002622481 ------------------------------------------------------------------- Cartesian Forces: Max 0.030202549 RMS 0.005551076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009821869 RMS 0.002768620 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= -6.83D-03 DEPred=-7.66D-03 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 6.63D-01 DXNew= 3.5591D+00 1.9885D+00 Trust test= 8.92D-01 RLast= 6.63D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00404 0.00543 0.01408 0.01683 0.01747 Eigenvalues --- 0.02033 0.02056 0.02096 0.02128 0.02134 Eigenvalues --- 0.02167 0.03086 0.04364 0.05607 0.06415 Eigenvalues --- 0.07094 0.07738 0.08633 0.10784 0.12246 Eigenvalues --- 0.12600 0.15999 0.16003 0.16036 0.16065 Eigenvalues --- 0.19236 0.21963 0.22030 0.22520 0.22881 Eigenvalues --- 0.24740 0.25281 0.32164 0.32671 0.32841 Eigenvalues --- 0.33178 0.33990 0.34884 0.34927 0.34989 Eigenvalues --- 0.35093 0.39333 0.39780 0.42501 0.44005 Eigenvalues --- 0.45474 0.46940 0.48229 0.52939 0.56587 Eigenvalues --- 1.04914 RFO step: Lambda=-3.62258231D-03 EMin= 4.03980073D-03 Quartic linear search produced a step of 0.06750. Iteration 1 RMS(Cart)= 0.04213980 RMS(Int)= 0.00211964 Iteration 2 RMS(Cart)= 0.00209107 RMS(Int)= 0.00044486 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00044485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63486 0.00067 -0.00032 0.00123 0.00098 2.63584 R2 2.64687 0.00035 0.00041 -0.00107 -0.00056 2.64631 R3 2.05883 -0.00012 -0.00005 0.00000 -0.00005 2.05879 R4 2.66044 -0.00244 0.00000 -0.00060 -0.00064 2.65980 R5 2.06163 -0.00103 0.00019 -0.00212 -0.00193 2.05969 R6 2.64875 0.00657 -0.00088 0.00504 0.00395 2.65270 R7 2.81237 -0.00670 0.00079 -0.00377 -0.00267 2.80970 R8 2.64501 0.00123 0.00041 0.00107 0.00141 2.64642 R9 2.82512 0.00200 0.00135 -0.00211 -0.00118 2.82394 R10 2.64112 -0.00119 -0.00013 -0.00112 -0.00122 2.63990 R11 2.06067 -0.00067 -0.00002 -0.00053 -0.00055 2.06012 R12 2.05550 -0.00003 -0.00008 0.00031 0.00023 2.05573 R13 2.02959 0.00982 -0.00562 0.03841 0.03279 2.06238 R14 3.57422 -0.00786 -0.00286 -0.02352 -0.02603 3.54819 R15 2.10874 -0.00625 0.00218 -0.01421 -0.01203 2.09671 R16 2.10206 -0.00235 0.00060 -0.00406 -0.00346 2.09860 R17 2.71177 0.00521 -0.00042 0.00380 0.00306 2.71483 R18 2.10982 -0.00301 0.00056 -0.00480 -0.00423 2.10559 R19 2.76295 -0.00852 0.00164 0.00090 0.00254 2.76549 R20 3.11258 0.00710 0.00165 0.01954 0.02126 3.13384 A1 2.09757 0.00081 -0.00012 0.00028 0.00019 2.09777 A2 2.08271 0.00077 -0.00010 0.00379 0.00367 2.08638 A3 2.10287 -0.00158 0.00022 -0.00407 -0.00387 2.09900 A4 2.10533 -0.00180 0.00007 -0.00272 -0.00275 2.10258 A5 2.08348 0.00170 -0.00026 0.00400 0.00379 2.08728 A6 2.09430 0.00010 0.00018 -0.00132 -0.00109 2.09322 A7 2.07236 0.00231 0.00020 0.00461 0.00475 2.07711 A8 2.11784 -0.00005 -0.00100 -0.00084 -0.00151 2.11633 A9 2.09056 -0.00229 0.00079 -0.00295 -0.00250 2.08806 A10 2.10494 -0.00244 0.00002 -0.00478 -0.00452 2.10042 A11 2.06510 0.00215 0.00138 0.01151 0.01183 2.07693 A12 2.11309 0.00029 -0.00137 -0.00659 -0.00726 2.10583 A13 2.09738 -0.00047 -0.00007 0.00115 0.00090 2.09827 A14 2.10165 -0.00063 0.00012 -0.00329 -0.00308 2.09857 A15 2.08413 0.00109 -0.00005 0.00214 0.00218 2.08630 A16 2.08729 0.00164 -0.00006 0.00213 0.00206 2.08936 A17 2.10627 -0.00177 0.00013 -0.00397 -0.00384 2.10243 A18 2.08957 0.00013 -0.00006 0.00187 0.00181 2.09138 A19 2.05688 -0.00532 -0.00113 -0.03431 -0.03531 2.02158 A20 1.79766 0.00672 -0.00176 0.04408 0.04178 1.83944 A21 1.97750 -0.00242 -0.00230 0.01205 0.00869 1.98619 A22 1.89164 -0.00152 0.00409 -0.01334 -0.00868 1.88296 A23 1.86278 0.00188 0.00170 -0.01857 -0.01709 1.84570 A24 1.86707 0.00131 -0.00015 0.01602 0.01512 1.88219 A25 1.99229 -0.00138 -0.00025 -0.01535 -0.01517 1.97711 A26 1.96470 0.00053 0.00126 0.02510 0.02530 1.99000 A27 1.95319 -0.00082 -0.00010 -0.00412 -0.00444 1.94875 A28 1.79664 0.00212 -0.00030 -0.00237 -0.00205 1.79459 A29 1.92012 -0.00035 -0.00029 -0.00477 -0.00525 1.91487 A30 1.82381 0.00027 -0.00032 0.00345 0.00320 1.82701 A31 1.88106 -0.00637 0.00844 -0.03161 -0.02535 1.85571 A32 1.69672 0.00260 0.00296 -0.00811 -0.00598 1.69074 A33 2.05806 -0.00177 -0.01929 -0.08071 -0.10107 1.95699 A34 2.16989 -0.00299 -0.00350 0.00857 0.00400 2.17390 D1 -0.01335 -0.00012 0.00046 0.00465 0.00507 -0.00829 D2 3.11554 -0.00027 0.00002 0.00167 0.00161 3.11716 D3 3.13716 0.00012 0.00066 0.00517 0.00583 -3.14019 D4 -0.01713 -0.00003 0.00022 0.00219 0.00238 -0.01475 D5 -0.02567 0.00051 0.00007 0.00473 0.00482 -0.02084 D6 3.12604 0.00039 -0.00042 0.00095 0.00057 3.12660 D7 3.10690 0.00028 -0.00013 0.00425 0.00409 3.11099 D8 -0.02458 0.00016 -0.00063 0.00047 -0.00016 -0.02475 D9 0.05241 -0.00073 -0.00088 -0.01259 -0.01352 0.03889 D10 3.11905 -0.00122 -0.00105 -0.00004 -0.00121 3.11785 D11 -3.07641 -0.00059 -0.00044 -0.00963 -0.01009 -3.08649 D12 -0.00976 -0.00109 -0.00061 0.00292 0.00222 -0.00754 D13 -0.05317 0.00118 0.00080 0.01150 0.01239 -0.04078 D14 3.07704 0.00075 0.00239 0.02453 0.02711 3.10416 D15 -3.12102 0.00158 0.00105 -0.00094 0.00025 -3.12077 D16 0.00920 0.00114 0.00263 0.01209 0.01497 0.02417 D17 2.06560 -0.00201 -0.00619 -0.04611 -0.05194 2.01367 D18 -2.13696 -0.00197 -0.00295 -0.04978 -0.05295 -2.18990 D19 -0.12645 0.00240 -0.00535 0.00042 -0.00478 -0.13124 D20 -1.15171 -0.00232 -0.00639 -0.03311 -0.03924 -1.19095 D21 0.92891 -0.00228 -0.00315 -0.03678 -0.04025 0.88866 D22 2.93942 0.00209 -0.00555 0.01342 0.00791 2.94733 D23 0.01499 -0.00085 -0.00030 -0.00244 -0.00282 0.01217 D24 -3.11723 -0.00089 0.00000 -0.00237 -0.00242 -3.11965 D25 -3.11491 -0.00042 -0.00199 -0.01596 -0.01791 -3.13282 D26 0.03605 -0.00046 -0.00168 -0.01589 -0.01751 0.01854 D27 -2.84218 0.00032 0.00064 0.05393 0.05480 -2.78738 D28 -0.80226 0.00249 0.00098 0.05813 0.05944 -0.74282 D29 1.24580 0.00262 0.00134 0.07649 0.07764 1.32344 D30 0.28798 -0.00014 0.00227 0.06704 0.06959 0.35757 D31 2.32790 0.00203 0.00260 0.07124 0.07422 2.40213 D32 -1.90722 0.00216 0.00296 0.08960 0.09243 -1.81479 D33 0.02489 -0.00010 -0.00015 -0.00587 -0.00598 0.01891 D34 -3.12671 0.00001 0.00034 -0.00216 -0.00178 -3.12850 D35 -3.12597 -0.00007 -0.00045 -0.00597 -0.00641 -3.13238 D36 0.00561 0.00004 0.00005 -0.00226 -0.00221 0.00339 D37 1.08212 -0.00084 -0.01927 -0.08506 -0.10397 0.97815 D38 -1.05461 0.00218 -0.00241 0.01928 0.01678 -1.03783 D39 -3.00914 -0.00404 -0.01944 -0.10707 -0.12627 -3.13542 D40 1.13732 -0.00102 -0.00257 -0.00273 -0.00553 1.13179 D41 -1.00645 -0.00192 -0.01568 -0.12705 -0.14281 -1.14926 D42 3.14001 0.00110 0.00119 -0.02271 -0.02207 3.11794 D43 0.44957 0.00015 -0.00752 -0.07582 -0.08392 0.36566 D44 2.60284 0.00014 -0.00733 -0.08221 -0.08978 2.51306 D45 -1.67375 0.00068 -0.00790 -0.08709 -0.09516 -1.76891 D46 0.42132 -0.00470 0.00743 0.03073 0.03857 0.45988 D47 -1.57782 0.00192 0.00181 0.10442 0.10440 -1.47342 Item Value Threshold Converged? Maximum Force 0.009822 0.000450 NO RMS Force 0.002769 0.000300 NO Maximum Displacement 0.244924 0.001800 NO RMS Displacement 0.042474 0.001200 NO Predicted change in Energy=-2.147940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826748 -1.208916 0.222638 2 6 0 -1.549627 -1.583827 -0.194437 3 6 0 -0.553728 -0.611857 -0.405479 4 6 0 -0.850891 0.735052 -0.144639 5 6 0 -2.134751 1.108514 0.271806 6 6 0 -3.127082 0.140647 0.445157 7 1 0 1.133134 -0.649345 -1.808587 8 1 0 -3.585723 -1.973948 0.382672 9 1 0 -1.319911 -2.638933 -0.342620 10 6 0 0.821682 -0.994190 -0.821090 11 6 0 0.221006 1.761000 -0.322379 12 1 0 -2.369350 2.157403 0.454180 13 1 0 -4.125562 0.439258 0.757047 14 1 0 0.021628 2.704141 0.228998 15 16 0 1.961760 -0.211642 0.449068 16 8 0 1.520565 -0.702166 1.755350 17 8 0 1.503946 1.360227 0.184910 18 1 0 1.003941 -2.088621 -0.812932 19 1 0 0.400648 1.985722 -1.398825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394829 0.000000 3 C 2.432618 1.407508 0.000000 4 C 2.796053 2.422377 1.403748 0.000000 5 C 2.419040 2.794361 2.432699 1.400427 0.000000 6 C 1.400370 2.423067 2.812826 2.425329 1.396974 7 H 4.485494 3.267406 2.194452 2.936262 4.254077 8 H 1.089462 2.151961 3.416060 3.885363 3.408692 9 H 2.152910 1.089943 2.167954 3.412177 3.883921 10 C 3.800857 2.522592 1.486830 2.499072 3.788968 11 C 4.290251 3.786737 2.497513 1.494364 2.515629 12 H 3.405132 3.884514 3.421154 2.165037 1.090168 13 H 2.165407 3.410812 3.900552 3.409399 2.155618 14 H 4.839969 4.586372 3.424826 2.185910 2.682877 15 S 4.896492 3.824504 2.686653 3.026504 4.307626 16 O 4.637362 3.742335 2.996669 3.361451 4.340599 17 O 5.035556 4.258599 2.910618 2.458598 3.648428 18 H 4.064537 2.675456 2.184762 3.443857 4.609741 19 H 4.821922 4.242146 2.940236 2.168757 3.160498 6 7 8 9 10 6 C 0.000000 7 H 4.883941 0.000000 8 H 2.164664 5.368780 0.000000 9 H 3.407715 3.482090 2.470254 0.000000 10 C 4.299298 1.091362 4.672706 2.742359 0.000000 11 C 3.797940 2.974989 5.379416 4.662001 2.863668 12 H 2.154424 5.026464 4.307289 4.974038 4.662782 13 H 1.087845 5.951589 2.501029 4.307691 5.387068 14 H 4.066030 4.078365 5.909409 5.538494 3.926884 15 S 5.101023 2.444424 5.821056 4.157870 1.877621 16 O 4.901791 3.585322 5.438368 4.027512 2.685471 17 O 4.795990 2.854806 6.087739 4.923997 2.649679 18 H 4.859812 1.754860 4.744221 2.433994 1.109534 19 H 4.387419 2.765505 5.894393 5.046120 3.064461 11 12 13 14 15 11 C 0.000000 12 H 2.733153 0.000000 13 H 4.669563 2.475485 0.000000 14 H 1.110532 2.463008 4.754757 0.000000 15 S 2.741655 4.936691 6.129764 3.509178 0.000000 16 O 3.474621 5.000161 5.846213 4.022373 1.463434 17 O 1.436626 3.963637 5.732964 2.001328 1.658357 18 H 3.958941 5.568966 5.930161 5.002112 2.456239 19 H 1.114229 3.337063 5.246514 1.819227 3.268056 16 17 18 19 16 O 0.000000 17 O 2.592300 0.000000 18 H 2.963989 3.624948 0.000000 19 H 4.292758 2.028972 4.160229 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 2.762968 -0.951354 -0.172985 2 6 0 1.550543 -1.414483 0.337979 3 6 0 0.486075 -0.522952 0.568540 4 6 0 0.646706 0.830481 0.232497 5 6 0 1.865998 1.292779 -0.278194 6 6 0 2.928736 0.406832 -0.471125 7 1 0 -1.106671 -0.638297 2.073690 8 1 0 3.576405 -1.654927 -0.346858 9 1 0 1.424511 -2.477130 0.545042 10 6 0 -0.823509 -1.002007 1.084445 11 6 0 -0.500059 1.767580 0.432248 12 1 0 1.995459 2.348019 -0.519388 13 1 0 3.876968 0.775068 -0.856695 14 1 0 -0.417589 2.696844 -0.170204 15 16 0 -2.100286 -0.382479 -0.144980 16 8 0 -1.693623 -0.895274 -1.453913 17 8 0 -1.769505 1.233855 0.022932 18 1 0 -0.907911 -2.107200 1.134353 19 1 0 -0.636323 2.027381 1.507163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9351134 0.8054332 0.6746082 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2075066121 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 -0.018346 0.000804 -0.004908 Ang= -2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753528500769E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 0.000306156 -0.000017944 0.000063026 2 6 0.002107446 -0.000831206 -0.001046294 3 6 0.000318393 -0.008771649 -0.002304901 4 6 0.000873320 0.002850342 -0.001551350 5 6 -0.002999543 0.000045136 -0.000156150 6 6 0.001429830 0.000897054 -0.000634882 7 1 -0.002947395 0.003128890 -0.003624131 8 1 -0.000420211 0.000631726 -0.000067998 9 1 0.000094171 0.000868487 -0.000679138 10 6 0.007095646 -0.002853984 0.015678928 11 6 0.002090068 0.003111269 -0.001459499 12 1 0.000795961 -0.000426794 0.000562524 13 1 -0.000069885 -0.000619664 0.000344904 14 1 -0.000393559 -0.000528355 -0.000582874 15 16 -0.010048410 -0.007292299 -0.001124881 16 8 0.002927313 0.000578655 -0.004609935 17 8 0.003396371 0.006072064 -0.000348346 18 1 -0.003111027 0.002992493 -0.000293124 19 1 -0.001444645 0.000165777 0.001834121 ------------------------------------------------------------------- Cartesian Forces: Max 0.015678928 RMS 0.003571020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007830632 RMS 0.001877253 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= -2.27D-03 DEPred=-2.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 3.5591D+00 1.1432D+00 Trust test= 1.06D+00 RLast= 3.81D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.00655 0.01367 0.01655 0.01731 Eigenvalues --- 0.02020 0.02051 0.02086 0.02129 0.02134 Eigenvalues --- 0.02166 0.03076 0.03920 0.05470 0.06787 Eigenvalues --- 0.07098 0.08700 0.09088 0.10281 0.12310 Eigenvalues --- 0.13026 0.15806 0.16000 0.16003 0.16037 Eigenvalues --- 0.17883 0.20529 0.21997 0.22548 0.22677 Eigenvalues --- 0.24646 0.24820 0.29554 0.32459 0.32679 Eigenvalues --- 0.33008 0.33189 0.34852 0.34922 0.34970 Eigenvalues --- 0.35068 0.38780 0.39777 0.41334 0.43738 Eigenvalues --- 0.45030 0.46056 0.47269 0.51720 0.56416 Eigenvalues --- 1.02824 RFO step: Lambda=-3.47781185D-03 EMin= 5.03521116D-03 Quartic linear search produced a step of 0.24337. Iteration 1 RMS(Cart)= 0.05945649 RMS(Int)= 0.00270906 Iteration 2 RMS(Cart)= 0.00278464 RMS(Int)= 0.00075604 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00075603 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63584 0.00013 0.00024 -0.00096 -0.00062 2.63522 R2 2.64631 0.00024 -0.00014 0.00205 0.00212 2.64843 R3 2.05879 -0.00016 -0.00001 -0.00087 -0.00088 2.05790 R4 2.65980 -0.00257 -0.00015 -0.00675 -0.00701 2.65280 R5 2.05969 -0.00073 -0.00047 -0.00351 -0.00398 2.05571 R6 2.65270 0.00472 0.00096 0.01234 0.01301 2.66571 R7 2.80970 -0.00578 -0.00065 -0.01311 -0.01377 2.79593 R8 2.64642 0.00092 0.00034 0.00443 0.00468 2.65110 R9 2.82394 0.00317 -0.00029 0.01871 0.01835 2.84229 R10 2.63990 -0.00081 -0.00030 -0.00404 -0.00423 2.63567 R11 2.06012 -0.00049 -0.00013 -0.00254 -0.00267 2.05745 R12 2.05573 -0.00001 0.00005 0.00012 0.00017 2.05590 R13 2.06238 0.00343 0.00798 0.02071 0.02869 2.09106 R14 3.54819 -0.00783 -0.00633 -0.07160 -0.07771 3.47048 R15 2.09671 -0.00346 -0.00293 -0.00998 -0.01291 2.08381 R16 2.09860 -0.00067 -0.00084 -0.00511 -0.00595 2.09265 R17 2.71483 0.00124 0.00074 0.00632 0.00694 2.72177 R18 2.10559 -0.00197 -0.00103 -0.01087 -0.01190 2.09369 R19 2.76549 -0.00519 0.00062 -0.00890 -0.00829 2.75720 R20 3.13384 0.00504 0.00517 0.01079 0.01597 3.14981 A1 2.09777 0.00055 0.00005 0.00130 0.00129 2.09905 A2 2.08638 0.00045 0.00089 0.00781 0.00873 2.09511 A3 2.09900 -0.00100 -0.00094 -0.00912 -0.01003 2.08897 A4 2.10258 -0.00122 -0.00067 -0.00961 -0.01066 2.09192 A5 2.08728 0.00109 0.00092 0.00931 0.01041 2.09769 A6 2.09322 0.00013 -0.00026 0.00042 0.00033 2.09355 A7 2.07711 0.00195 0.00116 0.01608 0.01710 2.09421 A8 2.11633 -0.00013 -0.00037 0.00083 0.00132 2.11765 A9 2.08806 -0.00183 -0.00061 -0.01556 -0.01724 2.07082 A10 2.10042 -0.00202 -0.00110 -0.01213 -0.01321 2.08721 A11 2.07693 0.00213 0.00288 0.02289 0.02469 2.10162 A12 2.10583 -0.00011 -0.00177 -0.01078 -0.01155 2.09428 A13 2.09827 -0.00038 0.00022 -0.00134 -0.00148 2.09680 A14 2.09857 -0.00032 -0.00075 -0.00557 -0.00617 2.09240 A15 2.08630 0.00071 0.00053 0.00700 0.00768 2.09398 A16 2.08936 0.00115 0.00050 0.00731 0.00777 2.09713 A17 2.10243 -0.00120 -0.00093 -0.01095 -0.01186 2.09057 A18 2.09138 0.00005 0.00044 0.00364 0.00410 2.09548 A19 2.02158 -0.00375 -0.00859 -0.09797 -0.10754 1.91403 A20 1.83944 0.00249 0.01017 0.05340 0.06274 1.90219 A21 1.98619 -0.00201 0.00211 -0.00403 -0.00525 1.98094 A22 1.88296 0.00042 -0.00211 0.01626 0.01635 1.89931 A23 1.84570 0.00166 -0.00416 0.00557 -0.00111 1.84459 A24 1.88219 0.00160 0.00368 0.03660 0.03867 1.92086 A25 1.97711 0.00005 -0.00369 -0.01121 -0.01458 1.96254 A26 1.99000 -0.00022 0.00616 0.01135 0.01642 2.00643 A27 1.94875 -0.00089 -0.00108 -0.00879 -0.01020 1.93855 A28 1.79459 0.00107 -0.00050 0.00639 0.00629 1.80088 A29 1.91487 -0.00022 -0.00128 -0.01064 -0.01229 1.90257 A30 1.82701 0.00037 0.00078 0.01549 0.01662 1.84363 A31 1.85571 -0.00093 -0.00617 0.03710 0.02990 1.88561 A32 1.69074 0.00386 -0.00145 0.03526 0.03316 1.72391 A33 1.95699 0.00133 -0.02460 0.03645 0.00995 1.96694 A34 2.17390 -0.00408 0.00097 -0.01707 -0.01729 2.15661 D1 -0.00829 -0.00011 0.00123 0.00161 0.00277 -0.00552 D2 3.11716 -0.00003 0.00039 0.01037 0.01074 3.12789 D3 -3.14019 0.00000 0.00142 0.00329 0.00471 -3.13548 D4 -0.01475 0.00009 0.00058 0.01205 0.01268 -0.00207 D5 -0.02084 0.00035 0.00117 0.01957 0.02078 -0.00006 D6 3.12660 0.00037 0.00014 0.01875 0.01903 -3.13755 D7 3.11099 0.00025 0.00100 0.01798 0.01895 3.12994 D8 -0.02475 0.00027 -0.00004 0.01716 0.01720 -0.00755 D9 0.03889 -0.00043 -0.00329 -0.03275 -0.03627 0.00262 D10 3.11785 -0.00054 -0.00029 -0.00834 -0.00837 3.10948 D11 -3.08649 -0.00052 -0.00246 -0.04163 -0.04432 -3.13081 D12 -0.00754 -0.00063 0.00054 -0.01721 -0.01641 -0.02395 D13 -0.04078 0.00073 0.00302 0.04336 0.04659 0.00581 D14 3.10416 0.00052 0.00660 0.04977 0.05680 -3.12222 D15 -3.12077 0.00078 0.00006 0.01877 0.01879 -3.10198 D16 0.02417 0.00057 0.00364 0.02518 0.02900 0.05317 D17 2.01367 -0.00134 -0.01264 -0.08690 -0.09744 1.91623 D18 -2.18990 -0.00124 -0.01289 -0.08602 -0.09955 -2.28945 D19 -0.13124 0.00122 -0.00116 -0.00904 -0.01091 -0.14215 D20 -1.19095 -0.00132 -0.00955 -0.06121 -0.06869 -1.25964 D21 0.88866 -0.00122 -0.00980 -0.06033 -0.07080 0.81786 D22 2.94733 0.00124 0.00193 0.01665 0.01783 2.96517 D23 0.01217 -0.00053 -0.00069 -0.02305 -0.02357 -0.01140 D24 -3.11965 -0.00073 -0.00059 -0.03473 -0.03514 3.12840 D25 -3.13282 -0.00031 -0.00436 -0.02950 -0.03367 3.11669 D26 0.01854 -0.00050 -0.00426 -0.04119 -0.04524 -0.02670 D27 -2.78738 0.00006 0.01334 0.01813 0.03155 -2.75583 D28 -0.74282 0.00135 0.01447 0.02647 0.04080 -0.70203 D29 1.32344 0.00103 0.01890 0.04805 0.06645 1.38989 D30 0.35757 -0.00015 0.01694 0.02456 0.04181 0.39938 D31 2.40213 0.00114 0.01806 0.03291 0.05106 2.45318 D32 -1.81479 0.00081 0.02249 0.05449 0.07671 -1.73809 D33 0.01891 -0.00008 -0.00145 -0.00904 -0.01033 0.00858 D34 -3.12850 -0.00010 -0.00043 -0.00828 -0.00864 -3.13713 D35 -3.13238 0.00011 -0.00156 0.00249 0.00117 -3.13122 D36 0.00339 0.00009 -0.00054 0.00325 0.00286 0.00626 D37 0.97815 0.00182 -0.02530 0.10848 0.08476 1.06291 D38 -1.03783 -0.00083 0.00408 0.04561 0.05097 -0.98685 D39 -3.13542 -0.00096 -0.03073 0.03202 0.00181 -3.13361 D40 1.13179 -0.00361 -0.00135 -0.03085 -0.03197 1.09981 D41 -1.14926 0.00197 -0.03476 0.06462 0.02934 -1.11992 D42 3.11794 -0.00068 -0.00537 0.00175 -0.00444 3.11350 D43 0.36566 -0.00102 -0.02042 -0.01055 -0.03151 0.33414 D44 2.51306 -0.00035 -0.02185 -0.01363 -0.03584 2.47722 D45 -1.76891 -0.00004 -0.02316 -0.01706 -0.04059 -1.80950 D46 0.45988 -0.00100 0.00939 -0.03563 -0.02577 0.43412 D47 -1.47342 -0.00220 0.02541 -0.10429 -0.07931 -1.55273 Item Value Threshold Converged? Maximum Force 0.007831 0.000450 NO RMS Force 0.001877 0.000300 NO Maximum Displacement 0.362197 0.001800 NO RMS Displacement 0.058955 0.001200 NO Predicted change in Energy=-2.016017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.847327 -1.209531 0.178632 2 6 0 -1.566708 -1.600511 -0.210957 3 6 0 -0.558656 -0.636061 -0.366898 4 6 0 -0.841598 0.724835 -0.126489 5 6 0 -2.131356 1.103809 0.274810 6 6 0 -3.130189 0.141465 0.421474 7 1 0 1.032948 -0.686756 -1.773901 8 1 0 -3.630074 -1.955846 0.306028 9 1 0 -1.345236 -2.650953 -0.386759 10 6 0 0.821079 -1.018615 -0.739774 11 6 0 0.224501 1.768990 -0.314693 12 1 0 -2.351800 2.151317 0.473599 13 1 0 -4.131050 0.437241 0.728720 14 1 0 0.015805 2.694145 0.257001 15 16 0 1.999296 -0.191956 0.400910 16 8 0 1.712231 -0.649424 1.756322 17 8 0 1.535746 1.388312 0.143761 18 1 0 0.991711 -2.108027 -0.735386 19 1 0 0.345615 2.026083 -1.385559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394500 0.000000 3 C 2.421670 1.403799 0.000000 4 C 2.803180 2.437243 1.410635 0.000000 5 C 2.423511 2.805021 2.431526 1.402903 0.000000 6 C 1.401489 2.424649 2.799796 2.424506 1.394734 7 H 4.375181 3.167958 2.124954 2.867138 4.173267 8 H 1.088995 2.156621 3.410025 3.892136 3.407142 9 H 2.157230 1.087835 2.163076 3.423060 3.892801 10 C 3.786439 2.513917 1.479545 2.486007 3.775041 11 C 4.307097 3.817425 2.529887 1.504077 2.517944 12 H 3.409963 3.893739 3.419251 2.162329 1.088754 13 H 2.159259 3.407532 3.887719 3.410951 2.156183 14 H 4.841730 4.600805 3.436499 2.181831 2.672038 15 S 4.957280 3.882628 2.707375 3.031392 4.330958 16 O 4.857201 3.940330 3.108886 3.457688 4.476814 17 O 5.095226 4.322513 2.957259 2.482942 3.680455 18 H 4.047337 2.660471 2.169356 3.428831 4.592378 19 H 4.807366 4.264840 2.990382 2.165174 3.121346 6 7 8 9 10 6 C 0.000000 7 H 4.778842 0.000000 8 H 2.159150 5.261223 0.000000 9 H 3.411290 3.382011 2.486687 0.000000 10 C 4.278644 1.106543 4.667427 2.735338 0.000000 11 C 3.800621 2.968765 5.396059 4.690967 2.882246 12 H 2.155948 4.956050 4.304748 4.981485 4.646278 13 H 1.087937 5.847509 2.481232 4.306042 5.366524 14 H 4.054689 4.073038 5.909082 5.553102 3.927672 15 S 5.140351 2.430732 5.900011 4.225280 1.836497 16 O 5.084915 3.595176 5.687734 4.236392 2.675995 17 O 4.837634 2.869868 6.155926 4.989707 2.661706 18 H 4.836176 1.760746 4.740105 2.424383 1.102703 19 H 4.347225 2.825373 5.875656 5.072598 3.148537 11 12 13 14 15 11 C 0.000000 12 H 2.721195 0.000000 13 H 4.672589 2.483722 0.000000 14 H 1.107384 2.438674 4.744739 0.000000 15 S 2.739945 4.942494 6.171264 3.504928 0.000000 16 O 3.514424 5.099596 6.031646 4.037979 1.459049 17 O 1.440299 3.975422 5.775751 2.007048 1.666809 18 H 3.974526 5.548218 5.904632 4.999808 2.444939 19 H 1.107934 3.278445 5.199531 1.803631 3.293300 16 17 18 19 16 O 0.000000 17 O 2.604586 0.000000 18 H 2.975782 3.645993 0.000000 19 H 4.347113 2.040094 4.234505 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 2.811213 -0.938457 -0.172270 2 6 0 1.601296 -1.429419 0.317309 3 6 0 0.519980 -0.555625 0.511964 4 6 0 0.657930 0.815258 0.209406 5 6 0 1.877275 1.294659 -0.292100 6 6 0 2.949848 0.422474 -0.476933 7 1 0 -0.963523 -0.697597 2.026723 8 1 0 3.650191 -1.614631 -0.329791 9 1 0 1.491115 -2.488222 0.541323 10 6 0 -0.790294 -1.047871 0.991475 11 6 0 -0.486374 1.764304 0.437717 12 1 0 1.985192 2.349573 -0.538871 13 1 0 3.896187 0.796332 -0.862006 14 1 0 -0.403309 2.682203 -0.176172 15 16 0 -2.113382 -0.376038 -0.090560 16 8 0 -1.874918 -0.856679 -1.447374 17 8 0 -1.783673 1.248536 0.083512 18 1 0 -0.858222 -2.147675 1.033541 19 1 0 -0.560029 2.049847 1.505687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9574442 0.7853700 0.6560095 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 344.1250313248 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.007553 -0.008576 0.000548 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765786523249E-01 A.U. after 17 cycles NFock= 16 Conv=0.95D-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 -0.000944879 0.001163039 0.000610707 2 6 0.000096194 0.000907919 0.000139224 3 6 -0.001933429 0.002447714 0.003574357 4 6 0.001384217 -0.000108462 -0.000269311 5 6 0.002014278 -0.000098716 -0.000855317 6 6 -0.000534772 -0.001537561 -0.000394176 7 1 0.002514197 0.000019709 -0.000597929 8 1 -0.000035542 -0.000217442 -0.000263203 9 1 -0.000122535 -0.000176136 0.000086012 10 6 0.001178165 -0.000093076 -0.003848254 11 6 -0.000567650 -0.002752486 0.002768145 12 1 -0.000257786 0.000199812 0.000205471 13 1 -0.000201635 0.000200709 0.000252223 14 1 -0.000066471 0.000708654 0.000836520 15 16 0.002962113 -0.002724541 0.002617939 16 8 -0.001330797 0.000127127 -0.002412092 17 8 -0.004625197 0.002833260 -0.003352246 18 1 -0.000189448 -0.000408550 0.001409498 19 1 0.000660976 -0.000490975 -0.000507568 ------------------------------------------------------------------- Cartesian Forces: Max 0.004625197 RMS 0.001622953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003906278 RMS 0.000983413 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 DE= -1.23D-03 DEPred=-2.02D-03 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 3.5591D+00 1.0303D+00 Trust test= 6.08D-01 RLast= 3.43D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.00599 0.01351 0.01633 0.01713 Eigenvalues --- 0.02028 0.02047 0.02087 0.02130 0.02133 Eigenvalues --- 0.02168 0.03669 0.04374 0.05385 0.07049 Eigenvalues --- 0.07217 0.08957 0.09323 0.10185 0.12338 Eigenvalues --- 0.13075 0.15729 0.16000 0.16005 0.16038 Eigenvalues --- 0.17467 0.20828 0.21999 0.22621 0.22671 Eigenvalues --- 0.24510 0.24805 0.28927 0.32624 0.32727 Eigenvalues --- 0.33192 0.33226 0.34856 0.34922 0.34971 Eigenvalues --- 0.35074 0.39488 0.39833 0.41812 0.43800 Eigenvalues --- 0.45387 0.46419 0.47239 0.51693 0.56504 Eigenvalues --- 1.02176 RFO step: Lambda=-3.62036754D-04 EMin= 5.14067608D-03 Quartic linear search produced a step of -0.24917. Iteration 1 RMS(Cart)= 0.01619690 RMS(Int)= 0.00031596 Iteration 2 RMS(Cart)= 0.00028339 RMS(Int)= 0.00013179 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63522 0.00063 0.00016 0.00145 0.00159 2.63681 R2 2.64843 -0.00138 -0.00053 -0.00236 -0.00292 2.64551 R3 2.05790 0.00014 0.00022 0.00018 0.00040 2.05830 R4 2.65280 0.00039 0.00175 -0.00083 0.00094 2.65373 R5 2.05571 0.00013 0.00099 -0.00066 0.00033 2.05604 R6 2.66571 -0.00176 -0.00324 0.00165 -0.00152 2.66420 R7 2.79593 0.00391 0.00343 0.00242 0.00591 2.80185 R8 2.65110 -0.00088 -0.00117 -0.00003 -0.00119 2.64992 R9 2.84229 -0.00303 -0.00457 -0.00376 -0.00834 2.83395 R10 2.63567 0.00067 0.00105 0.00053 0.00156 2.63723 R11 2.05745 0.00028 0.00067 0.00023 0.00089 2.05834 R12 2.05590 0.00031 -0.00004 0.00077 0.00072 2.05663 R13 2.09106 0.00105 -0.00715 0.01360 0.00645 2.09751 R14 3.47048 -0.00076 0.01936 -0.01854 0.00084 3.47132 R15 2.08381 0.00038 0.00322 -0.00489 -0.00168 2.08213 R16 2.09265 0.00104 0.00148 0.00214 0.00362 2.09627 R17 2.72177 -0.00336 -0.00173 -0.00677 -0.00855 2.71322 R18 2.09369 0.00045 0.00296 -0.00153 0.00144 2.09513 R19 2.75720 -0.00202 0.00206 -0.00207 0.00000 2.75720 R20 3.14981 0.00266 -0.00398 0.01001 0.00598 3.15579 A1 2.09905 -0.00036 -0.00032 -0.00060 -0.00090 2.09815 A2 2.09511 -0.00003 -0.00218 0.00121 -0.00097 2.09413 A3 2.08897 0.00039 0.00250 -0.00059 0.00190 2.09087 A4 2.09192 0.00074 0.00266 0.00088 0.00361 2.09553 A5 2.09769 -0.00055 -0.00259 -0.00002 -0.00265 2.09503 A6 2.09355 -0.00019 -0.00008 -0.00081 -0.00094 2.09261 A7 2.09421 -0.00088 -0.00426 0.00012 -0.00412 2.09009 A8 2.11765 0.00044 -0.00033 -0.00062 -0.00111 2.11654 A9 2.07082 0.00045 0.00430 0.00092 0.00542 2.07624 A10 2.08721 0.00053 0.00329 -0.00204 0.00128 2.08849 A11 2.10162 0.00033 -0.00615 0.00734 0.00131 2.10293 A12 2.09428 -0.00086 0.00288 -0.00536 -0.00262 2.09166 A13 2.09680 0.00052 0.00037 0.00178 0.00221 2.09901 A14 2.09240 -0.00001 0.00154 -0.00092 0.00060 2.09300 A15 2.09398 -0.00051 -0.00191 -0.00087 -0.00281 2.09117 A16 2.09713 -0.00054 -0.00194 -0.00018 -0.00210 2.09502 A17 2.09057 0.00042 0.00296 -0.00080 0.00214 2.09271 A18 2.09548 0.00013 -0.00102 0.00097 -0.00006 2.09542 A19 1.91403 0.00227 0.02680 0.00725 0.03424 1.94827 A20 1.90219 -0.00164 -0.01563 0.00306 -0.01246 1.88972 A21 1.98094 0.00013 0.00131 -0.01356 -0.01165 1.96929 A22 1.89931 -0.00071 -0.00407 -0.00653 -0.01098 1.88833 A23 1.84459 0.00004 0.00028 0.00762 0.00847 1.85306 A24 1.92086 -0.00003 -0.00963 0.00232 -0.00728 1.91358 A25 1.96254 -0.00006 0.00363 -0.00016 0.00348 1.96602 A26 2.00643 0.00026 -0.00409 0.00612 0.00208 2.00850 A27 1.93855 0.00013 0.00254 -0.00416 -0.00156 1.93699 A28 1.80088 -0.00028 -0.00157 0.00084 -0.00075 1.80012 A29 1.90257 0.00039 0.00306 0.00221 0.00534 1.90791 A30 1.84363 -0.00047 -0.00414 -0.00476 -0.00893 1.83471 A31 1.88561 -0.00155 -0.00745 -0.01274 -0.02026 1.86536 A32 1.72391 -0.00088 -0.00826 0.00155 -0.00672 1.71718 A33 1.96694 -0.00042 -0.00248 -0.01319 -0.01562 1.95132 A34 2.15661 0.00074 0.00431 -0.00096 0.00333 2.15994 D1 -0.00552 0.00000 -0.00069 -0.00150 -0.00217 -0.00769 D2 3.12789 0.00012 -0.00268 0.00440 0.00172 3.12961 D3 -3.13548 -0.00013 -0.00117 -0.00434 -0.00551 -3.14099 D4 -0.00207 -0.00001 -0.00316 0.00156 -0.00162 -0.00369 D5 -0.00006 -0.00003 -0.00518 0.00423 -0.00095 -0.00101 D6 -3.13755 0.00004 -0.00474 0.00780 0.00303 -3.13452 D7 3.12994 0.00010 -0.00472 0.00708 0.00236 3.13230 D8 -0.00755 0.00017 -0.00429 0.01065 0.00634 -0.00121 D9 0.00262 0.00004 0.00904 -0.00463 0.00445 0.00707 D10 3.10948 0.00041 0.00208 0.00974 0.01174 3.12122 D11 -3.13081 -0.00007 0.01104 -0.01052 0.00058 -3.13024 D12 -0.02395 0.00030 0.00409 0.00385 0.00787 -0.01608 D13 0.00581 -0.00006 -0.01161 0.00801 -0.00363 0.00218 D14 -3.12222 0.00008 -0.01415 0.01254 -0.00166 -3.12389 D15 -3.10198 -0.00042 -0.00468 -0.00595 -0.01063 -3.11261 D16 0.05317 -0.00028 -0.00723 -0.00142 -0.00866 0.04451 D17 1.91623 0.00073 0.02428 -0.02240 0.00146 1.91769 D18 -2.28945 0.00023 0.02480 -0.02422 0.00069 -2.28876 D19 -0.14215 -0.00095 0.00272 -0.02835 -0.02537 -0.16752 D20 -1.25964 0.00107 0.01712 -0.00824 0.00851 -1.25113 D21 0.81786 0.00057 0.01764 -0.01005 0.00774 0.82560 D22 2.96517 -0.00061 -0.00444 -0.01418 -0.01832 2.94685 D23 -0.01140 0.00003 0.00587 -0.00531 0.00052 -0.01088 D24 3.12840 -0.00001 0.00876 -0.01052 -0.00180 3.12659 D25 3.11669 -0.00010 0.00839 -0.00972 -0.00141 3.11529 D26 -0.02670 -0.00014 0.01127 -0.01493 -0.00373 -0.03042 D27 -2.75583 0.00002 -0.00786 0.02646 0.01858 -2.73724 D28 -0.70203 -0.00020 -0.01017 0.03180 0.02167 -0.68036 D29 1.38989 -0.00054 -0.01656 0.02676 0.01027 1.40015 D30 0.39938 0.00015 -0.01042 0.03098 0.02052 0.41990 D31 2.45318 -0.00007 -0.01272 0.03632 0.02361 2.47679 D32 -1.73809 -0.00041 -0.01911 0.03128 0.01220 -1.72588 D33 0.00858 0.00001 0.00258 -0.00078 0.00176 0.01034 D34 -3.13713 -0.00006 0.00215 -0.00436 -0.00222 -3.13935 D35 -3.13122 0.00005 -0.00029 0.00444 0.00407 -3.12714 D36 0.00626 -0.00002 -0.00071 0.00085 0.00010 0.00635 D37 1.06291 -0.00089 -0.02112 -0.01998 -0.04131 1.02160 D38 -0.98685 0.00050 -0.01270 -0.00171 -0.01465 -1.00151 D39 -3.13361 0.00047 -0.00045 -0.01325 -0.01372 3.13585 D40 1.09981 0.00186 0.00797 0.00501 0.01293 1.11274 D41 -1.11992 0.00010 -0.00731 -0.00654 -0.01369 -1.13361 D42 3.11350 0.00149 0.00111 0.01172 0.01296 3.12646 D43 0.33414 0.00011 0.00785 -0.04630 -0.03843 0.29571 D44 2.47722 -0.00001 0.00893 -0.04237 -0.03342 2.44380 D45 -1.80950 0.00013 0.01011 -0.04140 -0.03124 -1.84074 D46 0.43412 0.00093 0.00642 0.03154 0.03799 0.47210 D47 -1.55273 0.00332 0.01976 0.04991 0.06959 -1.48314 Item Value Threshold Converged? Maximum Force 0.003906 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.113435 0.001800 NO RMS Displacement 0.016231 0.001200 NO Predicted change in Energy=-3.384274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844733 -1.208422 0.182053 2 6 0 -1.562266 -1.597844 -0.206026 3 6 0 -0.552627 -0.634886 -0.365352 4 6 0 -0.837806 0.724453 -0.123482 5 6 0 -2.127485 1.102385 0.276857 6 6 0 -3.128543 0.141093 0.423102 7 1 0 1.066387 -0.698217 -1.785998 8 1 0 -3.626702 -1.956473 0.305789 9 1 0 -1.342011 -2.648731 -0.381776 10 6 0 0.825573 -1.021545 -0.751846 11 6 0 0.221736 1.769155 -0.310440 12 1 0 -2.348742 2.149685 0.478415 13 1 0 -4.128870 0.438400 0.731964 14 1 0 0.023049 2.688890 0.277059 15 16 0 1.998652 -0.195390 0.395199 16 8 0 1.652204 -0.633201 1.743204 17 8 0 1.537073 1.385528 0.118698 18 1 0 0.987229 -2.111118 -0.725477 19 1 0 0.332820 2.034756 -1.381104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395342 0.000000 3 C 2.425355 1.404295 0.000000 4 C 2.803054 2.434074 1.409833 0.000000 5 C 2.421418 2.800694 2.431197 1.402275 0.000000 6 C 1.399944 2.423413 2.803416 2.426219 1.395560 7 H 4.407992 3.196163 2.154867 2.900672 4.206942 8 H 1.089204 2.156958 3.412764 3.892246 3.406627 9 H 2.156517 1.088009 2.163093 3.420425 3.888655 10 C 3.791864 2.516309 1.482673 2.492023 3.780193 11 C 4.302528 3.811856 2.526275 1.499662 2.511641 12 H 3.407451 3.889856 3.419328 2.162520 1.089228 13 H 2.159499 3.407870 3.891729 3.412435 2.157207 14 H 4.839654 4.595942 3.433887 2.181862 2.672414 15 S 4.952782 3.874078 2.698263 3.026655 4.327035 16 O 4.794843 3.881089 3.050786 3.395275 4.410043 17 O 5.092428 4.314146 2.946731 2.477039 3.678881 18 H 4.040100 2.652018 2.163356 3.425436 4.586144 19 H 4.801928 4.262387 2.990444 2.160758 3.109863 6 7 8 9 10 6 C 0.000000 7 H 4.814769 0.000000 8 H 2.159099 5.289978 0.000000 9 H 3.409200 3.402459 2.484306 0.000000 10 C 4.285704 1.109956 4.670699 2.735527 0.000000 11 C 3.796451 2.996437 5.391708 4.687016 2.889198 12 H 2.155363 4.990112 4.303896 4.977774 4.652582 13 H 1.088321 5.884108 2.483791 4.305506 5.373978 14 H 4.055260 4.100884 5.907699 5.548663 3.933195 15 S 5.138300 2.424783 5.895254 4.216943 1.836943 16 O 5.019735 3.578082 5.628860 4.188464 2.656955 17 O 4.838311 2.862064 6.153743 4.981451 2.656705 18 H 4.830245 1.768405 4.730305 2.415061 1.101815 19 H 4.338450 2.858532 5.869696 5.073339 3.159074 11 12 13 14 15 11 C 0.000000 12 H 2.715594 0.000000 13 H 4.667471 2.482265 0.000000 14 H 1.109299 2.440631 4.744479 0.000000 15 S 2.741313 4.940257 6.169411 3.498005 0.000000 16 O 3.469151 5.035049 5.965882 3.979952 1.459049 17 O 1.435772 3.976542 5.777201 2.004020 1.669974 18 H 3.976777 5.543690 5.899038 4.997479 2.439037 19 H 1.108695 3.265240 5.188457 1.809241 3.302091 16 17 18 19 16 O 0.000000 17 O 2.593750 0.000000 18 H 2.953103 3.638886 0.000000 19 H 4.315098 2.030057 4.248102 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 2.808074 -0.931198 -0.164743 2 6 0 1.594275 -1.425522 0.314125 3 6 0 0.508409 -0.556572 0.508714 4 6 0 0.647162 0.814328 0.210373 5 6 0 1.868493 1.297473 -0.280848 6 6 0 2.946456 0.429829 -0.461896 7 1 0 -1.009308 -0.722255 2.029417 8 1 0 3.649275 -1.606439 -0.315724 9 1 0 1.486548 -2.485717 0.533545 10 6 0 -0.800870 -1.057182 0.991930 11 6 0 -0.494465 1.760888 0.433306 12 1 0 1.976018 2.353299 -0.525973 13 1 0 3.893470 0.808780 -0.841373 14 1 0 -0.420214 2.674309 -0.191749 15 16 0 -2.114096 -0.384914 -0.102534 16 8 0 -1.808492 -0.834709 -1.456460 17 8 0 -1.790310 1.240951 0.098804 18 1 0 -0.858747 -2.157371 1.007149 19 1 0 -0.566292 2.051811 1.500737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9622739 0.7908731 0.6604772 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 344.5747475084 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002753 0.002877 -0.001385 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769162296145E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-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 -0.000189233 0.000132204 0.000174522 2 6 0.000406391 0.000627646 -0.000268525 3 6 -0.001391167 0.001290052 0.000292104 4 6 -0.000214999 -0.001039086 -0.000079809 5 6 0.000727571 0.000052450 -0.000165731 6 6 -0.000212069 -0.000349181 0.000014066 7 1 -0.000844492 -0.000662836 0.001539331 8 1 0.000091081 -0.000122388 -0.000124686 9 1 -0.000074214 -0.000139826 0.000124958 10 6 0.001964984 0.000715779 -0.002964893 11 6 0.000154189 -0.000375119 0.001364864 12 1 -0.000125614 0.000059205 0.000037049 13 1 -0.000017004 0.000141306 0.000027444 14 1 -0.000261281 0.000182550 0.000216464 15 16 -0.000738459 -0.000993169 0.002615767 16 8 0.000703383 -0.000389392 -0.000363513 17 8 -0.000059892 0.001706267 -0.001987184 18 1 0.000056699 -0.001060785 0.000199036 19 1 0.000024126 0.000224324 -0.000651264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002964893 RMS 0.000867557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001810505 RMS 0.000393574 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -3.38D-04 DEPred=-3.38D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 3.5591D+00 4.1527D-01 Trust test= 9.97D-01 RLast= 1.38D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00464 0.00616 0.01344 0.01638 0.01691 Eigenvalues --- 0.02029 0.02050 0.02085 0.02127 0.02134 Eigenvalues --- 0.02166 0.03815 0.04008 0.05379 0.07066 Eigenvalues --- 0.07168 0.09047 0.09417 0.11052 0.12351 Eigenvalues --- 0.13165 0.15870 0.15999 0.16005 0.16038 Eigenvalues --- 0.18054 0.20841 0.21998 0.22531 0.22687 Eigenvalues --- 0.24572 0.24821 0.30256 0.32509 0.32766 Eigenvalues --- 0.33182 0.33384 0.34852 0.34921 0.34971 Eigenvalues --- 0.35063 0.39218 0.40117 0.41624 0.43812 Eigenvalues --- 0.45166 0.46083 0.47134 0.50011 0.56223 Eigenvalues --- 1.01773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-3.23573246D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00808 -0.00808 Iteration 1 RMS(Cart)= 0.01037109 RMS(Int)= 0.00006759 Iteration 2 RMS(Cart)= 0.00008052 RMS(Int)= 0.00001603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63681 0.00004 0.00001 0.00019 0.00021 2.63702 R2 2.64551 -0.00019 -0.00002 -0.00070 -0.00071 2.64480 R3 2.05830 0.00000 0.00000 0.00007 0.00007 2.05837 R4 2.65373 -0.00040 0.00001 -0.00043 -0.00042 2.65331 R5 2.05604 0.00010 0.00000 0.00043 0.00044 2.05648 R6 2.66420 -0.00077 -0.00001 -0.00249 -0.00251 2.66169 R7 2.80185 0.00127 0.00005 0.00445 0.00450 2.80635 R8 2.64992 -0.00032 -0.00001 -0.00023 -0.00024 2.64968 R9 2.83395 0.00003 -0.00007 -0.00106 -0.00114 2.83281 R10 2.63723 0.00019 0.00001 0.00053 0.00054 2.63777 R11 2.05834 0.00009 0.00001 0.00046 0.00047 2.05881 R12 2.05663 0.00006 0.00001 0.00027 0.00028 2.05691 R13 2.09751 -0.00181 0.00005 -0.00352 -0.00347 2.09404 R14 3.47132 0.00064 0.00001 0.00233 0.00235 3.47367 R15 2.08213 0.00106 -0.00001 0.00326 0.00325 2.08537 R16 2.09627 0.00031 0.00003 0.00183 0.00186 2.09813 R17 2.71322 -0.00024 -0.00007 -0.00259 -0.00267 2.71055 R18 2.09513 0.00069 0.00001 0.00237 0.00238 2.09751 R19 2.75720 -0.00039 0.00000 -0.00043 -0.00043 2.75678 R20 3.15579 0.00173 0.00005 0.00242 0.00247 3.15827 A1 2.09815 -0.00015 -0.00001 -0.00084 -0.00084 2.09731 A2 2.09413 -0.00011 -0.00001 -0.00092 -0.00093 2.09320 A3 2.09087 0.00026 0.00002 0.00176 0.00178 2.09265 A4 2.09553 0.00023 0.00003 0.00197 0.00199 2.09752 A5 2.09503 -0.00025 -0.00002 -0.00195 -0.00197 2.09306 A6 2.09261 0.00002 -0.00001 -0.00002 -0.00003 2.09258 A7 2.09009 -0.00008 -0.00003 -0.00135 -0.00138 2.08871 A8 2.11654 -0.00020 -0.00001 -0.00347 -0.00345 2.11309 A9 2.07624 0.00028 0.00004 0.00482 0.00483 2.08107 A10 2.08849 0.00017 0.00001 0.00031 0.00033 2.08882 A11 2.10293 0.00015 0.00001 0.00364 0.00360 2.10653 A12 2.09166 -0.00032 -0.00002 -0.00399 -0.00397 2.08769 A13 2.09901 0.00006 0.00002 0.00119 0.00120 2.10020 A14 2.09300 0.00008 0.00000 0.00042 0.00043 2.09342 A15 2.09117 -0.00015 -0.00002 -0.00160 -0.00162 2.08955 A16 2.09502 -0.00023 -0.00002 -0.00129 -0.00131 2.09372 A17 2.09271 0.00025 0.00002 0.00163 0.00164 2.09436 A18 2.09542 -0.00002 0.00000 -0.00034 -0.00034 2.09508 A19 1.94827 -0.00034 0.00028 0.00097 0.00124 1.94952 A20 1.88972 -0.00047 -0.00010 0.00019 0.00006 1.88979 A21 1.96929 0.00020 -0.00009 -0.00150 -0.00159 1.96770 A22 1.88833 0.00059 -0.00009 0.00206 0.00198 1.89031 A23 1.85306 0.00000 0.00007 0.00084 0.00091 1.85397 A24 1.91358 0.00005 -0.00006 -0.00247 -0.00253 1.91105 A25 1.96602 -0.00006 0.00003 -0.00132 -0.00127 1.96474 A26 2.00850 0.00021 0.00002 0.00292 0.00287 2.01137 A27 1.93699 -0.00023 -0.00001 -0.00152 -0.00152 1.93547 A28 1.80012 0.00004 -0.00001 0.00128 0.00131 1.80143 A29 1.90791 0.00005 0.00004 0.00061 0.00065 1.90856 A30 1.83471 0.00001 -0.00007 -0.00185 -0.00191 1.83280 A31 1.86536 0.00060 -0.00016 0.00151 0.00134 1.86669 A32 1.71718 -0.00028 -0.00005 0.00097 0.00088 1.71806 A33 1.95132 0.00059 -0.00013 0.00716 0.00703 1.95835 A34 2.15994 -0.00020 0.00003 0.00210 0.00204 2.16198 D1 -0.00769 0.00001 -0.00002 -0.00061 -0.00063 -0.00832 D2 3.12961 -0.00004 0.00001 -0.00239 -0.00238 3.12723 D3 -3.14099 -0.00002 -0.00004 -0.00181 -0.00185 3.14034 D4 -0.00369 -0.00007 -0.00001 -0.00359 -0.00360 -0.00729 D5 -0.00101 0.00000 -0.00001 0.00014 0.00014 -0.00088 D6 -3.13452 -0.00001 0.00002 0.00086 0.00089 -3.13363 D7 3.13230 0.00003 0.00002 0.00133 0.00135 3.13365 D8 -0.00121 0.00002 0.00005 0.00205 0.00210 0.00089 D9 0.00707 -0.00001 0.00004 0.00052 0.00055 0.00762 D10 3.12122 0.00000 0.00009 0.00068 0.00077 3.12200 D11 -3.13024 0.00004 0.00000 0.00230 0.00230 -3.12793 D12 -0.01608 0.00005 0.00006 0.00247 0.00253 -0.01356 D13 0.00218 0.00001 -0.00003 0.00004 0.00001 0.00219 D14 -3.12389 0.00007 -0.00001 0.00257 0.00256 -3.12133 D15 -3.11261 0.00000 -0.00009 0.00000 -0.00008 -3.11268 D16 0.04451 0.00007 -0.00007 0.00253 0.00247 0.04698 D17 1.91769 -0.00012 0.00001 -0.01575 -0.01574 1.90195 D18 -2.28876 0.00011 0.00001 -0.01252 -0.01252 -2.30128 D19 -0.16752 -0.00002 -0.00021 -0.01648 -0.01669 -0.18421 D20 -1.25113 -0.00011 0.00007 -0.01568 -0.01561 -1.26674 D21 0.82560 0.00012 0.00006 -0.01245 -0.01239 0.81321 D22 2.94685 -0.00001 -0.00015 -0.01641 -0.01656 2.93029 D23 -0.01088 0.00000 0.00000 -0.00051 -0.00051 -0.01139 D24 3.12659 0.00002 -0.00001 -0.00040 -0.00042 3.12617 D25 3.11529 -0.00006 -0.00001 -0.00295 -0.00296 3.11233 D26 -0.03042 -0.00005 -0.00003 -0.00285 -0.00287 -0.03330 D27 -2.73724 -0.00018 0.00015 0.01327 0.01344 -2.72381 D28 -0.68036 -0.00003 0.00018 0.01608 0.01627 -0.66408 D29 1.40015 -0.00004 0.00008 0.01456 0.01465 1.41480 D30 0.41990 -0.00012 0.00017 0.01577 0.01595 0.43585 D31 2.47679 0.00004 0.00019 0.01857 0.01878 2.49557 D32 -1.72588 0.00003 0.00010 0.01706 0.01715 -1.70873 D33 0.01034 -0.00001 0.00001 0.00041 0.00043 0.01076 D34 -3.13935 0.00001 -0.00002 -0.00030 -0.00031 -3.13967 D35 -3.12714 -0.00002 0.00003 0.00030 0.00034 -3.12681 D36 0.00635 -0.00001 0.00000 -0.00041 -0.00041 0.00595 D37 1.02160 0.00060 -0.00033 0.01479 0.01446 1.03607 D38 -1.00151 -0.00011 -0.00012 0.00612 0.00601 -0.99550 D39 3.13585 0.00027 -0.00011 0.01727 0.01715 -3.13018 D40 1.11274 -0.00044 0.00010 0.00859 0.00870 1.12144 D41 -1.13361 0.00062 -0.00011 0.01809 0.01797 -1.11564 D42 3.12646 -0.00009 0.00010 0.00941 0.00952 3.13598 D43 0.29571 -0.00049 -0.00031 -0.02514 -0.02546 0.27025 D44 2.44380 -0.00042 -0.00027 -0.02417 -0.02444 2.41936 D45 -1.84074 -0.00034 -0.00025 -0.02368 -0.02392 -1.86466 D46 0.47210 0.00069 0.00031 0.01519 0.01549 0.48759 D47 -1.48314 -0.00003 0.00056 0.01072 0.01127 -1.47187 Item Value Threshold Converged? Maximum Force 0.001811 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.042615 0.001800 NO RMS Displacement 0.010373 0.001200 NO Predicted change in Energy=-4.908328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.847247 -1.206754 0.176942 2 6 0 -1.563523 -1.595370 -0.208172 3 6 0 -0.552057 -0.634110 -0.364163 4 6 0 -0.836984 0.723681 -0.121056 5 6 0 -2.127170 1.101914 0.276912 6 6 0 -3.130679 0.142197 0.419394 7 1 0 1.066410 -0.720769 -1.786568 8 1 0 -3.629174 -1.955723 0.295626 9 1 0 -1.344076 -2.646874 -0.382671 10 6 0 0.827009 -1.028191 -0.749212 11 6 0 0.218535 1.772022 -0.305562 12 1 0 -2.348519 2.149148 0.480042 13 1 0 -4.131043 0.441365 0.726856 14 1 0 0.022265 2.684783 0.295335 15 16 0 2.004370 -0.190975 0.387374 16 8 0 1.673662 -0.627526 1.739490 17 8 0 1.539229 1.388737 0.102180 18 1 0 0.986550 -2.119289 -0.706381 19 1 0 0.317377 2.050251 -1.375526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395451 0.000000 3 C 2.426646 1.404071 0.000000 4 C 2.802952 2.431758 1.408504 0.000000 5 C 2.420424 2.797918 2.430173 1.402148 0.000000 6 C 1.399566 2.422593 2.804622 2.427189 1.395847 7 H 4.405481 3.189484 2.156428 2.912606 4.216524 8 H 1.089243 2.156521 3.413302 3.892192 3.406686 9 H 2.155605 1.088240 2.163066 3.418512 3.886090 10 C 3.793389 2.515762 1.485054 2.496499 3.783841 11 C 4.301736 3.811108 2.527196 1.499060 2.508117 12 H 3.406271 3.887322 3.418550 2.162871 1.089475 13 H 2.160286 3.408038 3.893085 3.413134 2.157378 14 H 4.836546 4.592162 3.432177 2.181195 2.669435 15 S 4.961277 3.880317 2.701203 3.027935 4.330518 16 O 4.818264 3.899933 3.062552 3.404517 4.424525 17 O 5.097385 4.316050 2.946671 2.477604 3.681750 18 H 4.038685 2.650580 2.165683 3.427880 4.586749 19 H 4.799279 4.265096 2.997426 2.160099 3.099307 6 7 8 9 10 6 C 0.000000 7 H 4.819391 0.000000 8 H 2.159880 5.282911 0.000000 9 H 3.407957 3.389875 2.481824 0.000000 10 C 4.289375 1.108119 4.670072 2.732782 0.000000 11 C 3.794618 3.020972 5.390952 4.687679 2.899699 12 H 2.154833 5.003567 4.303958 4.975440 4.657308 13 H 1.088468 5.889089 2.486737 4.305282 5.377792 14 H 4.052307 4.125814 5.904854 5.545552 3.940161 15 S 5.145946 2.426206 5.904199 4.223328 1.838189 16 O 5.041509 3.579181 5.654106 4.205719 2.659134 17 O 4.843813 2.870704 6.159158 4.983441 2.659637 18 H 4.830451 1.768909 4.726064 2.411421 1.103532 19 H 4.330299 2.899751 5.866501 5.080272 3.182576 11 12 13 14 15 11 C 0.000000 12 H 2.710934 0.000000 13 H 4.664264 2.480894 0.000000 14 H 1.110285 2.437547 4.740158 0.000000 15 S 2.742758 4.942915 6.177248 3.493880 0.000000 16 O 3.472385 5.047184 5.988535 3.972919 1.458823 17 O 1.434361 3.979395 5.782709 2.004551 1.671282 18 H 3.986577 5.545254 5.899227 5.001239 2.439396 19 H 1.109957 3.249601 5.176578 1.811491 3.313134 16 17 18 19 16 O 0.000000 17 O 2.600803 0.000000 18 H 2.946144 3.642180 0.000000 19 H 4.325889 2.028333 4.275583 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 2.812773 -0.931499 -0.164269 2 6 0 1.597155 -1.425626 0.310486 3 6 0 0.509812 -0.558528 0.503467 4 6 0 0.649089 0.811304 0.206741 5 6 0 1.871352 1.295284 -0.280963 6 6 0 2.951447 0.429417 -0.460011 7 1 0 -1.005381 -0.749664 2.025912 8 1 0 3.654030 -1.607584 -0.311397 9 1 0 1.489674 -2.486790 0.526464 10 6 0 -0.800028 -1.067005 0.984253 11 6 0 -0.488625 1.761867 0.428587 12 1 0 1.979423 2.351443 -0.525511 13 1 0 3.898650 0.810585 -0.837212 14 1 0 -0.416367 2.668910 -0.207640 15 16 0 -2.117427 -0.380961 -0.098679 16 8 0 -1.827801 -0.828520 -1.456608 17 8 0 -1.788737 1.243757 0.114481 18 1 0 -0.857162 -2.169051 0.980727 19 1 0 -0.549584 2.064357 1.494789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9641975 0.7884135 0.6582582 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 344.4140361476 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001241 -0.000783 0.000587 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769875776223E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 -0.000070086 -0.000077274 0.000001777 2 6 0.000198686 -0.000009740 -0.000121166 3 6 0.000131235 -0.000105214 -0.000207796 4 6 -0.000242110 -0.000370815 -0.000106376 5 6 -0.000026644 0.000112919 0.000057268 6 6 -0.000024698 0.000028724 0.000094932 7 1 -0.000740222 -0.000320796 0.001049124 8 1 0.000056305 -0.000016797 -0.000041832 9 1 -0.000034661 -0.000080454 0.000013729 10 6 0.000763132 0.000747122 -0.001180304 11 6 0.000146392 0.000345965 0.000837526 12 1 -0.000035298 -0.000001304 -0.000011286 13 1 0.000053785 0.000041609 -0.000038961 14 1 -0.000172436 -0.000096819 -0.000070830 15 16 -0.000630406 -0.000668447 0.001714998 16 8 0.000282667 -0.000123952 -0.000514845 17 8 0.000524965 0.000622201 -0.001414252 18 1 -0.000147824 -0.000232670 0.000111087 19 1 -0.000032782 0.000205741 -0.000172793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714998 RMS 0.000468927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001231046 RMS 0.000212366 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -7.13D-05 DEPred=-4.91D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 8.04D-02 DXNew= 3.5591D+00 2.4110D-01 Trust test= 1.45D+00 RLast= 8.04D-02 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00262 0.00689 0.01298 0.01561 0.01670 Eigenvalues --- 0.02033 0.02052 0.02090 0.02126 0.02136 Eigenvalues --- 0.02161 0.03455 0.03876 0.05356 0.06989 Eigenvalues --- 0.07253 0.08914 0.09283 0.10748 0.12359 Eigenvalues --- 0.13142 0.15797 0.16000 0.16006 0.16038 Eigenvalues --- 0.18764 0.20860 0.21997 0.22545 0.22830 Eigenvalues --- 0.24617 0.24912 0.28277 0.32612 0.32815 Eigenvalues --- 0.33212 0.33574 0.34858 0.34925 0.34972 Eigenvalues --- 0.35087 0.39832 0.40735 0.42777 0.43826 Eigenvalues --- 0.45670 0.46191 0.48024 0.51504 0.56698 Eigenvalues --- 1.01574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-1.48202291D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83613 -0.77736 -0.05877 Iteration 1 RMS(Cart)= 0.01884181 RMS(Int)= 0.00034835 Iteration 2 RMS(Cart)= 0.00038386 RMS(Int)= 0.00013343 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63702 0.00003 0.00027 0.00046 0.00075 2.63777 R2 2.64480 0.00014 -0.00077 -0.00009 -0.00082 2.64398 R3 2.05837 -0.00003 0.00008 -0.00012 -0.00003 2.05834 R4 2.65331 -0.00008 -0.00030 0.00006 -0.00025 2.65306 R5 2.05648 0.00007 0.00038 0.00026 0.00064 2.05712 R6 2.66169 0.00004 -0.00219 0.00081 -0.00142 2.66026 R7 2.80635 -0.00038 0.00411 -0.00084 0.00333 2.80968 R8 2.64968 0.00006 -0.00027 0.00052 0.00022 2.64990 R9 2.83281 0.00044 -0.00144 0.00240 0.00090 2.83371 R10 2.63777 0.00002 0.00054 0.00028 0.00084 2.63861 R11 2.05881 0.00000 0.00044 0.00016 0.00061 2.05942 R12 2.05691 -0.00005 0.00028 -0.00007 0.00020 2.05711 R13 2.09404 -0.00123 -0.00252 0.00031 -0.00221 2.09183 R14 3.47367 0.00004 0.00202 -0.00644 -0.00429 3.46939 R15 2.08537 0.00021 0.00262 -0.00054 0.00207 2.08744 R16 2.09813 -0.00009 0.00177 0.00018 0.00195 2.10008 R17 2.71055 0.00020 -0.00273 -0.00065 -0.00350 2.70705 R18 2.09751 0.00022 0.00208 0.00100 0.00308 2.10059 R19 2.75678 -0.00050 -0.00036 -0.00102 -0.00137 2.75540 R20 3.15827 0.00079 0.00242 0.00517 0.00754 3.16581 A1 2.09731 0.00000 -0.00076 -0.00032 -0.00106 2.09626 A2 2.09320 -0.00006 -0.00083 -0.00037 -0.00121 2.09199 A3 2.09265 0.00006 0.00160 0.00069 0.00228 2.09493 A4 2.09752 -0.00006 0.00188 -0.00019 0.00164 2.09916 A5 2.09306 -0.00003 -0.00180 -0.00056 -0.00235 2.09072 A6 2.09258 0.00008 -0.00008 0.00076 0.00070 2.09329 A7 2.08871 0.00010 -0.00139 0.00098 -0.00040 2.08831 A8 2.11309 -0.00018 -0.00295 -0.00155 -0.00432 2.10877 A9 2.08107 0.00008 0.00436 0.00057 0.00473 2.08580 A10 2.08882 -0.00001 0.00035 -0.00136 -0.00094 2.08788 A11 2.10653 0.00000 0.00309 0.00456 0.00734 2.11387 A12 2.08769 0.00001 -0.00347 -0.00323 -0.00647 2.08122 A13 2.10020 -0.00006 0.00113 0.00058 0.00165 2.10185 A14 2.09342 0.00006 0.00039 0.00015 0.00057 2.09399 A15 2.08955 0.00000 -0.00152 -0.00073 -0.00222 2.08734 A16 2.09372 0.00003 -0.00122 0.00030 -0.00091 2.09280 A17 2.09436 0.00004 0.00150 0.00035 0.00185 2.09621 A18 2.09508 -0.00007 -0.00029 -0.00064 -0.00093 2.09414 A19 1.94952 -0.00033 0.00305 -0.00233 0.00071 1.95022 A20 1.88979 0.00007 -0.00068 0.00052 -0.00028 1.88951 A21 1.96770 -0.00017 -0.00201 -0.00182 -0.00379 1.96392 A22 1.89031 0.00035 0.00101 0.00181 0.00284 1.89315 A23 1.85397 0.00010 0.00126 0.00134 0.00259 1.85656 A24 1.91105 0.00000 -0.00254 0.00066 -0.00187 1.90918 A25 1.96474 -0.00002 -0.00086 -0.00193 -0.00272 1.96203 A26 2.01137 0.00001 0.00252 0.00433 0.00627 2.01764 A27 1.93547 -0.00010 -0.00136 -0.00275 -0.00395 1.93152 A28 1.80143 0.00016 0.00105 0.00360 0.00493 1.80636 A29 1.90856 -0.00005 0.00086 -0.00124 -0.00043 1.90813 A30 1.83280 0.00001 -0.00212 -0.00179 -0.00381 1.82898 A31 1.86669 0.00010 -0.00007 0.00158 0.00157 1.86827 A32 1.71806 -0.00007 0.00034 -0.00182 -0.00188 1.71618 A33 1.95835 0.00041 0.00496 -0.00099 0.00399 1.96234 A34 2.16198 -0.00023 0.00190 -0.00357 -0.00250 2.15947 D1 -0.00832 -0.00001 -0.00065 -0.00179 -0.00246 -0.01077 D2 3.12723 -0.00002 -0.00189 -0.00187 -0.00378 3.12345 D3 3.14034 -0.00001 -0.00187 -0.00191 -0.00378 3.13656 D4 -0.00729 -0.00002 -0.00311 -0.00200 -0.00511 -0.01240 D5 -0.00088 0.00003 0.00006 0.00266 0.00272 0.00185 D6 -3.13363 -0.00001 0.00092 0.00134 0.00228 -3.13136 D7 3.13365 0.00002 0.00127 0.00278 0.00404 3.13769 D8 0.00089 -0.00001 0.00213 0.00146 0.00359 0.00448 D9 0.00762 -0.00002 0.00072 -0.00111 -0.00040 0.00722 D10 3.12200 -0.00003 0.00134 -0.00110 0.00018 3.12218 D11 -3.12793 -0.00001 0.00196 -0.00102 0.00094 -3.12699 D12 -0.01356 -0.00002 0.00258 -0.00101 0.00152 -0.01204 D13 0.00219 0.00003 -0.00020 0.00313 0.00297 0.00516 D14 -3.12133 0.00006 0.00204 0.00515 0.00720 -3.11413 D15 -3.11268 0.00005 -0.00069 0.00316 0.00254 -3.11015 D16 0.04698 0.00007 0.00156 0.00517 0.00677 0.05375 D17 1.90195 -0.00017 -0.01307 -0.01009 -0.02313 1.87882 D18 -2.30128 0.00011 -0.01043 -0.00892 -0.01938 -2.32066 D19 -0.18421 0.00005 -0.01544 -0.00891 -0.02433 -0.20854 D20 -1.26674 -0.00018 -0.01255 -0.01008 -0.02263 -1.28937 D21 0.81321 0.00010 -0.00991 -0.00891 -0.01888 0.79433 D22 2.93029 0.00004 -0.01492 -0.00889 -0.02383 2.90645 D23 -0.01139 -0.00002 -0.00039 -0.00229 -0.00272 -0.01411 D24 3.12617 0.00001 -0.00046 -0.00173 -0.00221 3.12396 D25 3.11233 -0.00004 -0.00256 -0.00420 -0.00673 3.10560 D26 -0.03330 -0.00001 -0.00262 -0.00364 -0.00622 -0.03952 D27 -2.72381 -0.00011 0.01233 0.01728 0.02977 -2.69403 D28 -0.66408 0.00009 0.01488 0.02370 0.03878 -0.62530 D29 1.41480 0.00004 0.01285 0.02232 0.03518 1.44998 D30 0.43585 -0.00009 0.01454 0.01927 0.03393 0.46978 D31 2.49557 0.00011 0.01709 0.02570 0.04294 2.53851 D32 -1.70873 0.00006 0.01506 0.02432 0.03934 -1.66939 D33 0.01076 -0.00001 0.00046 -0.00060 -0.00012 0.01064 D34 -3.13967 0.00003 -0.00039 0.00072 0.00034 -3.13933 D35 -3.12681 -0.00004 0.00052 -0.00116 -0.00063 -3.12744 D36 0.00595 0.00000 -0.00033 0.00016 -0.00017 0.00577 D37 1.03607 0.00017 0.00967 -0.01267 -0.00297 1.03310 D38 -0.99550 -0.00028 0.00416 -0.01133 -0.00705 -1.00255 D39 -3.13018 0.00001 0.01354 -0.01411 -0.00060 -3.13078 D40 1.12144 -0.00043 0.00803 -0.01277 -0.00468 1.11676 D41 -1.11564 0.00033 0.01422 -0.01117 0.00303 -1.11261 D42 3.13598 -0.00012 0.00872 -0.00983 -0.00105 3.13493 D43 0.27025 -0.00039 -0.02355 -0.04892 -0.07242 0.19784 D44 2.41936 -0.00029 -0.02240 -0.04621 -0.06853 2.35083 D45 -1.86466 -0.00027 -0.02184 -0.04680 -0.06848 -1.93314 D46 0.48759 0.00033 0.01518 0.03991 0.05509 0.54268 D47 -1.47187 0.00012 0.01352 0.03937 0.05295 -1.41892 Item Value Threshold Converged? Maximum Force 0.001231 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.087087 0.001800 NO RMS Displacement 0.018809 0.001200 NO Predicted change in Energy=-6.042696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.849920 -1.205646 0.167709 2 6 0 -1.564633 -1.594846 -0.213013 3 6 0 -0.549785 -0.636206 -0.361798 4 6 0 -0.832292 0.720902 -0.116419 5 6 0 -2.122929 1.099626 0.280036 6 6 0 -3.130391 0.142439 0.415847 7 1 0 1.067205 -0.753520 -1.785433 8 1 0 -3.633409 -1.954448 0.276588 9 1 0 -1.347860 -2.647122 -0.388312 10 6 0 0.829524 -1.039814 -0.742899 11 6 0 0.217256 1.776231 -0.299007 12 1 0 -2.343644 2.146489 0.487443 13 1 0 -4.130336 0.444714 0.722008 14 1 0 0.030146 2.673251 0.329775 15 16 0 2.008447 -0.187910 0.377370 16 8 0 1.677795 -0.597443 1.737149 17 8 0 1.550580 1.391230 0.056095 18 1 0 0.984486 -2.131516 -0.676748 19 1 0 0.284699 2.082111 -1.365551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395847 0.000000 3 C 2.428016 1.403938 0.000000 4 C 2.804129 2.430708 1.407751 0.000000 5 C 2.419796 2.795527 2.428960 1.402267 0.000000 6 C 1.399132 2.421822 2.805450 2.428824 1.396292 7 H 4.400347 3.179136 2.157581 2.927050 4.228152 8 H 1.089226 2.156121 3.413801 3.893354 3.407187 9 H 2.154808 1.088580 2.163657 3.418088 3.884011 10 C 3.794076 2.514125 1.486819 2.500846 3.786896 11 C 4.303136 3.814011 2.532222 1.499536 2.503907 12 H 3.405196 3.885239 3.417972 2.163592 1.089796 13 H 2.161111 3.408357 3.894017 3.414137 2.157297 14 H 4.833931 4.588528 3.430321 2.180495 2.667303 15 S 4.968246 3.885217 2.700349 3.023171 4.328451 16 O 4.830450 3.912963 3.060913 3.387371 4.410071 17 O 5.110834 4.323611 2.949010 2.481367 3.691863 18 H 4.033982 2.645954 2.165441 3.427965 4.583857 19 H 4.794379 4.274152 3.015482 2.158909 3.077321 6 7 8 9 10 6 C 0.000000 7 H 4.823711 0.000000 8 H 2.160869 5.271616 0.000000 9 H 3.406720 3.371975 2.479037 0.000000 10 C 4.292009 1.106947 4.668370 2.729500 0.000000 11 C 3.793024 3.054753 5.392299 4.692933 2.915822 12 H 2.154139 5.020947 4.304142 4.973655 4.662109 13 H 1.088574 5.893849 2.490243 4.305163 5.380519 14 H 4.049866 4.158408 5.902547 5.542646 3.946706 15 S 5.149589 2.425607 5.912812 4.230696 1.835920 16 O 5.041023 3.578514 5.673058 4.227689 2.658175 17 O 4.858023 2.867896 6.173809 4.990665 2.658625 18 H 4.826681 1.770564 4.718597 2.406009 1.104628 19 H 4.312603 2.971434 5.860204 5.097636 3.229697 11 12 13 14 15 11 C 0.000000 12 H 2.704404 0.000000 13 H 4.660146 2.478574 0.000000 14 H 1.111316 2.436640 4.736014 0.000000 15 S 2.742937 4.939861 6.180909 3.478819 0.000000 16 O 3.451584 5.026221 5.987569 3.923377 1.458096 17 O 1.432507 3.990170 5.797597 2.007535 1.675274 18 H 4.000227 5.543746 5.895327 5.000964 2.436651 19 H 1.111587 3.216507 5.150874 1.813387 3.340969 16 17 18 19 16 O 0.000000 17 O 2.607095 0.000000 18 H 2.942950 3.642425 0.000000 19 H 4.329834 2.025055 4.326523 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 2.821249 -0.923240 -0.158782 2 6 0 1.604391 -1.423750 0.307196 3 6 0 0.510606 -0.563788 0.494660 4 6 0 0.643987 0.806688 0.201797 5 6 0 1.866283 1.296843 -0.279962 6 6 0 2.953333 0.437984 -0.454069 7 1 0 -1.002513 -0.796008 2.015088 8 1 0 3.666878 -1.595644 -0.297335 9 1 0 1.502373 -2.486600 0.519208 10 6 0 -0.798227 -1.087707 0.966989 11 6 0 -0.491818 1.760462 0.422866 12 1 0 1.970902 2.353769 -0.524129 13 1 0 3.899518 0.826575 -0.826526 14 1 0 -0.430111 2.653005 -0.236362 15 16 0 -2.117522 -0.386098 -0.099693 16 8 0 -1.827017 -0.800503 -1.467143 17 8 0 -1.799126 1.238435 0.157326 18 1 0 -0.848850 -2.190717 0.935241 19 1 0 -0.527512 2.088783 1.484260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9679212 0.7870498 0.6573710 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 344.3531857762 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004001 -0.000125 -0.000972 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770730381849E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-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 0.000264321 -0.000253291 -0.000177572 2 6 -0.000171758 -0.000335470 0.000069071 3 6 0.000904725 -0.000815186 -0.000616741 4 6 -0.000287608 0.000166040 -0.000107881 5 6 -0.000601036 0.000078224 0.000190621 6 6 0.000232509 0.000393522 0.000067168 7 1 -0.000655089 -0.000129035 0.000676254 8 1 0.000009652 0.000106241 0.000095390 9 1 0.000034082 0.000090778 -0.000095813 10 6 -0.000531806 0.000543446 -0.000083185 11 6 -0.000386836 0.000820744 0.000152644 12 1 0.000088460 -0.000093660 -0.000078439 13 1 0.000094293 -0.000082962 -0.000082757 14 1 -0.000024209 -0.000465981 -0.000292304 15 16 0.000102329 0.001090222 0.000607018 16 8 -0.000059818 -0.000112580 0.000135575 17 8 0.001106711 -0.001277338 -0.000658398 18 1 -0.000145764 0.000137289 -0.000189234 19 1 0.000026844 0.000138997 0.000388584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001277338 RMS 0.000434806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001183557 RMS 0.000253400 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -8.55D-05 DEPred=-6.04D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 3.5591D+00 5.4037D-01 Trust test= 1.41D+00 RLast= 1.80D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00707 0.01336 0.01551 0.01664 Eigenvalues --- 0.02038 0.02056 0.02095 0.02134 0.02140 Eigenvalues --- 0.02171 0.03373 0.04062 0.05328 0.07024 Eigenvalues --- 0.07267 0.08695 0.09257 0.10631 0.12405 Eigenvalues --- 0.13167 0.15955 0.16003 0.16013 0.16038 Eigenvalues --- 0.18632 0.20960 0.21998 0.22620 0.23377 Eigenvalues --- 0.24786 0.25704 0.27935 0.32691 0.33075 Eigenvalues --- 0.33260 0.33482 0.34867 0.34933 0.34978 Eigenvalues --- 0.35108 0.39774 0.40808 0.42680 0.43888 Eigenvalues --- 0.45587 0.46696 0.47658 0.54546 0.63988 Eigenvalues --- 1.02268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-1.25717839D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91269 -1.07622 0.11781 0.04571 Iteration 1 RMS(Cart)= 0.02418744 RMS(Int)= 0.00066133 Iteration 2 RMS(Cart)= 0.00071187 RMS(Int)= 0.00029305 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00029305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63777 -0.00019 0.00058 -0.00031 0.00032 2.63809 R2 2.64398 0.00028 -0.00050 -0.00029 -0.00070 2.64328 R3 2.05834 -0.00007 -0.00006 -0.00016 -0.00022 2.05812 R4 2.65306 0.00000 -0.00020 0.00013 -0.00011 2.65295 R5 2.05712 -0.00007 0.00050 -0.00029 0.00020 2.05732 R6 2.66026 0.00034 -0.00082 0.00017 -0.00073 2.65954 R7 2.80968 -0.00118 0.00204 -0.00092 0.00129 2.81097 R8 2.64990 0.00016 0.00030 0.00014 0.00038 2.65028 R9 2.83371 0.00033 0.00139 -0.00017 0.00108 2.83480 R10 2.63861 -0.00030 0.00061 -0.00050 0.00015 2.63876 R11 2.05942 -0.00012 0.00044 -0.00020 0.00024 2.05966 R12 2.05711 -0.00013 0.00010 -0.00019 -0.00009 2.05702 R13 2.09183 -0.00081 -0.00175 0.00140 -0.00035 2.09148 R14 3.46939 0.00048 -0.00434 0.00147 -0.00261 3.46678 R15 2.08744 -0.00017 0.00144 -0.00062 0.00081 2.08826 R16 2.10008 -0.00054 0.00131 -0.00099 0.00032 2.10040 R17 2.70705 0.00071 -0.00237 -0.00015 -0.00278 2.70426 R18 2.10059 -0.00033 0.00236 -0.00078 0.00157 2.10217 R19 2.75540 0.00017 -0.00118 0.00012 -0.00106 2.75434 R20 3.16581 -0.00089 0.00621 -0.00037 0.00572 3.17153 A1 2.09626 0.00012 -0.00079 0.00000 -0.00075 2.09550 A2 2.09199 0.00004 -0.00091 0.00046 -0.00047 2.09152 A3 2.09493 -0.00016 0.00170 -0.00046 0.00123 2.09615 A4 2.09916 -0.00023 0.00100 -0.00002 0.00089 2.10005 A5 2.09072 0.00019 -0.00170 0.00041 -0.00124 2.08948 A6 2.09329 0.00004 0.00069 -0.00039 0.00034 2.09363 A7 2.08831 0.00014 0.00005 0.00004 0.00011 2.08842 A8 2.10877 -0.00005 -0.00333 -0.00100 -0.00394 2.10483 A9 2.08580 -0.00009 0.00328 0.00100 0.00388 2.08968 A10 2.08788 -0.00001 -0.00097 -0.00031 -0.00114 2.08675 A11 2.11387 -0.00025 0.00605 0.00275 0.00812 2.12199 A12 2.08122 0.00026 -0.00514 -0.00243 -0.00704 2.07418 A13 2.10185 -0.00020 0.00121 0.00013 0.00120 2.10305 A14 2.09399 0.00002 0.00042 -0.00031 0.00018 2.09418 A15 2.08734 0.00018 -0.00163 0.00017 -0.00139 2.08595 A16 2.09280 0.00018 -0.00052 0.00017 -0.00034 2.09247 A17 2.09621 -0.00014 0.00132 -0.00032 0.00099 2.09720 A18 2.09414 -0.00003 -0.00079 0.00015 -0.00065 2.09349 A19 1.95022 -0.00045 -0.00112 -0.00187 -0.00304 1.94719 A20 1.88951 0.00055 0.00031 0.00323 0.00335 1.89286 A21 1.96392 -0.00028 -0.00266 0.00119 -0.00133 1.96259 A22 1.89315 0.00013 0.00277 -0.00147 0.00131 1.89446 A23 1.85656 0.00008 0.00183 -0.00226 -0.00046 1.85610 A24 1.90918 -0.00003 -0.00096 0.00104 0.00020 1.90938 A25 1.96203 -0.00003 -0.00243 -0.00191 -0.00415 1.95787 A26 2.01764 -0.00001 0.00516 0.00402 0.00785 2.02550 A27 1.93152 0.00007 -0.00329 0.00028 -0.00264 1.92888 A28 1.80636 0.00014 0.00432 0.00100 0.00592 1.81228 A29 1.90813 -0.00009 -0.00074 -0.00009 -0.00093 1.90720 A30 1.82898 -0.00010 -0.00276 -0.00347 -0.00597 1.82301 A31 1.86827 -0.00003 0.00214 -0.00077 0.00155 1.86981 A32 1.71618 -0.00029 -0.00155 -0.00472 -0.00716 1.70902 A33 1.96234 0.00030 0.00321 0.00242 0.00575 1.96809 A34 2.15947 0.00016 -0.00277 0.00167 -0.00292 2.15655 D1 -0.01077 0.00001 -0.00204 0.00106 -0.00101 -0.01178 D2 3.12345 0.00002 -0.00314 0.00202 -0.00117 3.12228 D3 3.13656 0.00004 -0.00290 0.00111 -0.00179 3.13477 D4 -0.01240 0.00004 -0.00400 0.00207 -0.00195 -0.01435 D5 0.00185 0.00001 0.00251 -0.00052 0.00200 0.00385 D6 -3.13136 -0.00002 0.00179 0.00016 0.00198 -3.12938 D7 3.13769 -0.00002 0.00336 -0.00056 0.00278 3.14047 D8 0.00448 -0.00005 0.00264 0.00012 0.00276 0.00724 D9 0.00722 -0.00003 -0.00065 -0.00076 -0.00143 0.00580 D10 3.12218 -0.00006 -0.00050 0.00120 0.00061 3.12278 D11 -3.12699 -0.00004 0.00046 -0.00173 -0.00126 -3.12825 D12 -0.01204 -0.00007 0.00061 0.00023 0.00077 -0.01126 D13 0.00516 0.00003 0.00287 -0.00008 0.00284 0.00800 D14 -3.11413 0.00001 0.00623 -0.00030 0.00589 -3.10823 D15 -3.11015 0.00006 0.00281 -0.00198 0.00095 -3.10920 D16 0.05375 0.00004 0.00617 -0.00220 0.00400 0.05775 D17 1.87882 -0.00020 -0.01860 -0.00708 -0.02562 1.85320 D18 -2.32066 0.00005 -0.01567 -0.00795 -0.02368 -2.34435 D19 -0.20854 0.00021 -0.01832 -0.00368 -0.02199 -0.23053 D20 -1.28937 -0.00023 -0.01849 -0.00514 -0.02364 -1.31302 D21 0.79433 0.00002 -0.01556 -0.00601 -0.02170 0.77262 D22 2.90645 0.00018 -0.01821 -0.00174 -0.02001 2.88644 D23 -0.01411 -0.00001 -0.00242 0.00062 -0.00187 -0.01598 D24 3.12396 0.00001 -0.00187 -0.00015 -0.00207 3.12189 D25 3.10560 0.00001 -0.00559 0.00091 -0.00464 3.10096 D26 -0.03952 0.00003 -0.00504 0.00014 -0.00484 -0.04436 D27 -2.69403 0.00000 0.02413 0.02258 0.04706 -2.64697 D28 -0.62530 0.00016 0.03174 0.02538 0.05747 -0.56783 D29 1.44998 0.00007 0.02925 0.02385 0.05310 1.50308 D30 0.46978 -0.00002 0.02743 0.02234 0.05002 0.51980 D31 2.53851 0.00014 0.03504 0.02513 0.06043 2.59894 D32 -1.66939 0.00006 0.03255 0.02360 0.05606 -1.61333 D33 0.01064 -0.00001 -0.00026 -0.00033 -0.00056 0.01008 D34 -3.13933 0.00002 0.00046 -0.00100 -0.00052 -3.13985 D35 -3.12744 -0.00003 -0.00082 0.00044 -0.00036 -3.12780 D36 0.00577 0.00000 -0.00010 -0.00023 -0.00033 0.00544 D37 1.03310 -0.00001 -0.00319 -0.00296 -0.00609 1.02701 D38 -1.00255 -0.00021 -0.00675 -0.00339 -0.00987 -1.01242 D39 -3.13078 -0.00015 -0.00273 -0.00418 -0.00699 -3.13777 D40 1.11676 -0.00034 -0.00629 -0.00461 -0.01078 1.10598 D41 -1.11261 0.00000 0.00046 -0.00711 -0.00670 -1.11931 D42 3.13493 -0.00019 -0.00311 -0.00754 -0.01049 3.12444 D43 0.19784 -0.00027 -0.06017 -0.03888 -0.09894 0.09890 D44 2.35083 -0.00021 -0.05702 -0.03813 -0.09502 2.25581 D45 -1.93314 -0.00028 -0.05716 -0.03916 -0.09600 -2.02914 D46 0.54268 -0.00003 0.04601 0.02642 0.07230 0.61499 D47 -1.41892 0.00005 0.04330 0.02890 0.07233 -1.34659 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.117488 0.001800 NO RMS Displacement 0.024128 0.001200 NO Predicted change in Energy=-4.481282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853268 -1.204752 0.157632 2 6 0 -1.566522 -1.595918 -0.216717 3 6 0 -0.547868 -0.640164 -0.357266 4 6 0 -0.827711 0.717091 -0.111848 5 6 0 -2.119559 1.097376 0.279855 6 6 0 -3.130726 0.143027 0.408729 7 1 0 1.063540 -0.788149 -1.781804 8 1 0 -3.639084 -1.952117 0.258121 9 1 0 -1.352362 -2.648639 -0.393226 10 6 0 0.831056 -1.052884 -0.732616 11 6 0 0.216602 1.779200 -0.289785 12 1 0 -2.339247 2.144133 0.489542 13 1 0 -4.130657 0.448314 0.711761 14 1 0 0.045972 2.651390 0.377724 15 16 0 2.016433 -0.183461 0.364893 16 8 0 1.686686 -0.556970 1.734625 17 8 0 1.564028 1.389565 -0.006077 18 1 0 0.983205 -2.143996 -0.646132 19 1 0 0.244419 2.125473 -1.346571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396018 0.000000 3 C 2.428735 1.403879 0.000000 4 C 2.805171 2.430401 1.407367 0.000000 5 C 2.419310 2.793969 2.427999 1.402469 0.000000 6 C 1.398764 2.421126 2.805583 2.429903 1.396370 7 H 4.390485 3.165314 2.155886 2.937912 4.235300 8 H 1.089109 2.155890 3.414021 3.894273 3.407174 9 H 2.154293 1.088688 2.163903 3.417978 3.882558 10 C 3.793396 2.511856 1.487500 2.503931 3.788779 11 C 4.304446 3.817891 2.538167 1.500109 2.499405 12 H 3.404322 3.883798 3.417372 2.163992 1.089923 13 H 2.161344 3.408188 3.894096 3.414678 2.156928 14 H 4.829479 4.581825 3.424497 2.178191 2.667220 15 S 4.979958 3.894980 2.702911 3.021163 4.330612 16 O 4.849506 3.933257 3.062051 3.369701 4.397808 17 O 5.125407 4.331030 2.950125 2.486730 3.706204 18 H 4.030725 2.643084 2.165442 3.427928 4.581603 19 H 4.790479 4.290084 3.042234 2.158134 3.048054 6 7 8 9 10 6 C 0.000000 7 H 4.822592 0.000000 8 H 2.161189 5.256499 0.000000 9 H 3.405747 3.350545 2.477598 0.000000 10 C 4.292854 1.106765 4.666083 2.725608 0.000000 11 C 3.790725 3.087832 5.393445 4.698735 2.931613 12 H 2.153461 5.033513 4.303765 4.972312 4.665342 13 H 1.088527 5.892910 2.491888 4.304770 5.381303 14 H 4.047747 4.186817 5.897984 5.535342 3.945993 15 S 5.157690 2.425276 5.926585 4.242715 1.834541 16 O 5.045340 3.578691 5.700028 4.258949 2.658065 17 O 4.875104 2.854144 6.189428 4.996230 2.651540 18 H 4.823654 1.770459 4.713814 2.402811 1.105058 19 H 4.289845 3.057709 5.855200 5.123546 3.289839 11 12 13 14 15 11 C 0.000000 12 H 2.696830 0.000000 13 H 4.655429 2.476758 0.000000 14 H 1.111485 2.441123 4.733851 0.000000 15 S 2.742268 4.940160 6.189198 3.452428 0.000000 16 O 3.423021 5.005429 5.991521 3.850545 1.457535 17 O 1.431035 4.006316 5.816415 2.010970 1.678303 18 H 4.013244 5.542246 5.891989 4.992235 2.435863 19 H 1.112419 3.169698 5.117703 1.813605 3.376436 16 17 18 19 16 O 0.000000 17 O 2.614209 0.000000 18 H 2.946446 3.637730 0.000000 19 H 4.332367 2.019865 4.389167 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 2.831807 -0.914179 -0.152918 2 6 0 1.613988 -1.422803 0.302147 3 6 0 0.512936 -0.570704 0.482391 4 6 0 0.639687 0.801185 0.195100 5 6 0 1.862721 1.299063 -0.277368 6 6 0 2.956836 0.447904 -0.445557 7 1 0 -0.994142 -0.843676 1.999640 8 1 0 3.682645 -1.581331 -0.283848 9 1 0 1.517788 -2.486933 0.510994 10 6 0 -0.794202 -1.109977 0.944161 11 6 0 -0.495580 1.757438 0.412078 12 1 0 1.963188 2.356983 -0.519533 13 1 0 3.902402 0.844157 -0.811316 14 1 0 -0.451374 2.625343 -0.280876 15 16 0 -2.120360 -0.391457 -0.100144 16 8 0 -1.830445 -0.764234 -1.479054 17 8 0 -1.810108 1.227777 0.213745 18 1 0 -0.839410 -2.212665 0.887682 19 1 0 -0.500074 2.125538 1.461820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9750125 0.7844670 0.6558244 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 344.2832313952 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004782 -0.000361 -0.001021 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771509991949E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-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 0.000459163 -0.000439043 -0.000298051 2 6 -0.000464561 -0.000449945 0.000197428 3 6 0.001343450 -0.000977234 -0.000621738 4 6 -0.000171077 0.000256282 -0.000200589 5 6 -0.000847430 0.000095156 0.000289089 6 6 0.000293491 0.000615989 0.000115906 7 1 -0.000433028 0.000024584 0.000549054 8 1 -0.000045798 0.000128159 0.000171172 9 1 0.000082950 0.000147293 -0.000129173 10 6 -0.000944843 0.000314843 0.000171897 11 6 -0.000837192 0.001110731 -0.000167154 12 1 0.000133009 -0.000105116 -0.000135391 13 1 0.000041923 -0.000132465 -0.000108291 14 1 0.000026759 -0.000437039 -0.000247011 15 16 0.000166157 0.002171870 -0.000789044 16 8 -0.000302397 0.000027539 0.000700777 17 8 0.001550356 -0.002694796 0.000158549 18 1 -0.000162057 0.000275053 -0.000197772 19 1 0.000111124 0.000068140 0.000540341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002694796 RMS 0.000668983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002163963 RMS 0.000348371 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 Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -7.80D-05 DEPred=-4.48D-05 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 3.5591D+00 7.3701D-01 Trust test= 1.74D+00 RLast= 2.46D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00055 0.00691 0.01386 0.01555 0.01660 Eigenvalues --- 0.02037 0.02057 0.02097 0.02135 0.02144 Eigenvalues --- 0.02183 0.03622 0.04007 0.05264 0.07079 Eigenvalues --- 0.07263 0.08779 0.09268 0.10745 0.12452 Eigenvalues --- 0.13214 0.15998 0.16005 0.16037 0.16150 Eigenvalues --- 0.18686 0.21049 0.21998 0.22633 0.23326 Eigenvalues --- 0.24810 0.25090 0.28044 0.32733 0.33008 Eigenvalues --- 0.33296 0.33406 0.34866 0.34940 0.34977 Eigenvalues --- 0.35099 0.39757 0.40810 0.42485 0.43912 Eigenvalues --- 0.45580 0.46946 0.47576 0.55351 0.74910 Eigenvalues --- 1.04469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.75580717D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.04506 -0.70910 -0.49995 0.14692 0.01706 Iteration 1 RMS(Cart)= 0.04225590 RMS(Int)= 0.00205132 Iteration 2 RMS(Cart)= 0.00216766 RMS(Int)= 0.00094596 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00094595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63809 -0.00029 0.00053 -0.00053 0.00019 2.63828 R2 2.64328 0.00044 -0.00084 0.00033 -0.00020 2.64308 R3 2.05812 -0.00004 -0.00026 -0.00001 -0.00027 2.05785 R4 2.65295 0.00017 -0.00015 0.00064 0.00038 2.65333 R5 2.05732 -0.00011 0.00035 -0.00020 0.00016 2.05748 R6 2.65954 0.00047 -0.00080 -0.00002 -0.00101 2.65853 R7 2.81097 -0.00138 0.00163 -0.00082 0.00145 2.81242 R8 2.65028 0.00031 0.00053 0.00082 0.00116 2.65145 R9 2.83480 0.00029 0.00176 0.00046 0.00175 2.83655 R10 2.63876 -0.00035 0.00032 -0.00039 0.00005 2.63880 R11 2.05966 -0.00015 0.00036 -0.00014 0.00023 2.05988 R12 2.05702 -0.00011 -0.00008 -0.00001 -0.00010 2.05692 R13 2.09148 -0.00061 -0.00065 -0.00036 -0.00101 2.09047 R14 3.46678 0.00038 -0.00456 0.00000 -0.00377 3.46301 R15 2.08826 -0.00031 0.00104 0.00016 0.00120 2.08945 R16 2.10040 -0.00050 0.00062 0.00000 0.00062 2.10102 R17 2.70426 0.00108 -0.00350 0.00035 -0.00399 2.70028 R18 2.10217 -0.00049 0.00226 -0.00034 0.00192 2.10409 R19 2.75434 0.00072 -0.00150 0.00117 -0.00033 2.75401 R20 3.17153 -0.00216 0.00801 -0.00235 0.00527 3.17680 A1 2.09550 0.00016 -0.00099 -0.00013 -0.00098 2.09452 A2 2.09152 0.00009 -0.00073 0.00059 -0.00021 2.09131 A3 2.09615 -0.00025 0.00172 -0.00047 0.00119 2.09734 A4 2.10005 -0.00022 0.00110 0.00051 0.00132 2.10137 A5 2.08948 0.00025 -0.00171 0.00028 -0.00129 2.08819 A6 2.09363 -0.00003 0.00062 -0.00078 -0.00002 2.09361 A7 2.08842 0.00008 0.00027 -0.00036 -0.00006 2.08836 A8 2.10483 0.00000 -0.00499 -0.00194 -0.00571 2.09911 A9 2.08968 -0.00008 0.00476 0.00232 0.00583 2.09551 A10 2.08675 0.00001 -0.00158 -0.00023 -0.00130 2.08544 A11 2.12199 -0.00030 0.01034 0.00400 0.01205 2.13403 A12 2.07418 0.00030 -0.00884 -0.00373 -0.01078 2.06340 A13 2.10305 -0.00022 0.00158 0.00033 0.00147 2.10452 A14 2.09418 -0.00002 0.00030 -0.00048 0.00005 2.09423 A15 2.08595 0.00025 -0.00188 0.00015 -0.00151 2.08443 A16 2.09247 0.00020 -0.00041 -0.00011 -0.00046 2.09201 A17 2.09720 -0.00022 0.00135 -0.00033 0.00099 2.09819 A18 2.09349 0.00002 -0.00094 0.00044 -0.00053 2.09296 A19 1.94719 -0.00028 -0.00372 -0.00043 -0.00432 1.94287 A20 1.89286 0.00053 0.00361 0.00235 0.00548 1.89835 A21 1.96259 -0.00032 -0.00220 0.00034 -0.00146 1.96113 A22 1.89446 -0.00007 0.00219 -0.00211 0.00009 1.89454 A23 1.85610 0.00010 0.00010 -0.00069 -0.00066 1.85544 A24 1.90938 0.00004 0.00012 0.00039 0.00080 1.91018 A25 1.95787 0.00003 -0.00510 -0.00187 -0.00626 1.95161 A26 2.02550 -0.00023 0.00980 0.00290 0.00822 2.03371 A27 1.92888 0.00021 -0.00381 0.00112 -0.00146 1.92742 A28 1.81228 0.00018 0.00764 0.00135 0.01086 1.82314 A29 1.90720 -0.00009 -0.00131 0.00056 -0.00106 1.90615 A30 1.82301 -0.00011 -0.00706 -0.00423 -0.01031 1.81270 A31 1.86981 -0.00001 0.00227 0.00322 0.00590 1.87571 A32 1.70902 -0.00011 -0.00814 -0.00318 -0.01419 1.69482 A33 1.96809 -0.00003 0.00646 -0.00348 0.00337 1.97146 A34 2.15655 0.00038 -0.00429 0.00061 -0.00946 2.14709 D1 -0.01178 0.00002 -0.00174 0.00125 -0.00055 -0.01233 D2 3.12228 0.00004 -0.00213 0.00189 -0.00034 3.12194 D3 3.13477 0.00005 -0.00274 0.00171 -0.00103 3.13375 D4 -0.01435 0.00007 -0.00314 0.00236 -0.00082 -0.01517 D5 0.00385 -0.00001 0.00300 -0.00150 0.00154 0.00539 D6 -3.12938 -0.00004 0.00263 -0.00160 0.00109 -3.12829 D7 3.14047 -0.00005 0.00400 -0.00196 0.00201 -3.14070 D8 0.00724 -0.00007 0.00364 -0.00207 0.00156 0.00880 D9 0.00580 -0.00001 -0.00179 0.00038 -0.00143 0.00437 D10 3.12278 -0.00006 0.00037 0.00158 0.00174 3.12452 D11 -3.12825 -0.00003 -0.00139 -0.00027 -0.00163 -3.12988 D12 -0.01126 -0.00008 0.00077 0.00093 0.00154 -0.00973 D13 0.00800 0.00000 0.00403 -0.00176 0.00240 0.01040 D14 -3.10823 -0.00008 0.00819 -0.00373 0.00430 -3.10393 D15 -3.10920 0.00004 0.00204 -0.00289 -0.00060 -3.10980 D16 0.05775 -0.00004 0.00620 -0.00486 0.00130 0.05905 D17 1.85320 -0.00012 -0.03199 -0.00831 -0.04015 1.81305 D18 -2.34435 -0.00004 -0.02922 -0.00966 -0.03915 -2.38349 D19 -0.23053 0.00017 -0.02798 -0.00735 -0.03532 -0.26584 D20 -1.31302 -0.00017 -0.02990 -0.00714 -0.03705 -1.35006 D21 0.77262 -0.00008 -0.02713 -0.00850 -0.03605 0.73657 D22 2.88644 0.00013 -0.02589 -0.00618 -0.03222 2.85423 D23 -0.01598 0.00001 -0.00279 0.00152 -0.00143 -0.01740 D24 3.12189 0.00003 -0.00280 0.00207 -0.00086 3.12103 D25 3.10096 0.00008 -0.00660 0.00355 -0.00293 3.09803 D26 -0.04436 0.00010 -0.00661 0.00409 -0.00236 -0.04672 D27 -2.64697 0.00012 0.05666 0.03148 0.08919 -2.55778 D28 -0.56783 0.00021 0.07005 0.03395 0.10488 -0.46295 D29 1.50308 0.00006 0.06474 0.03126 0.09593 1.59901 D30 0.51980 0.00005 0.06070 0.02947 0.09094 0.61074 D31 2.59894 0.00014 0.07410 0.03194 0.10663 2.70558 D32 -1.61333 -0.00001 0.06878 0.02926 0.09768 -1.51566 D33 0.01008 0.00000 -0.00072 0.00011 -0.00055 0.00954 D34 -3.13985 0.00002 -0.00035 0.00021 -0.00009 -3.13994 D35 -3.12780 -0.00002 -0.00072 -0.00043 -0.00112 -3.12892 D36 0.00544 0.00000 -0.00034 -0.00033 -0.00066 0.00479 D37 1.02701 -0.00021 -0.00902 -0.00585 -0.01468 1.01233 D38 -1.01242 -0.00013 -0.01342 -0.00174 -0.01426 -1.02669 D39 -3.13777 -0.00027 -0.01008 -0.00623 -0.01659 3.12883 D40 1.10598 -0.00019 -0.01448 -0.00211 -0.01617 1.08981 D41 -1.11931 -0.00018 -0.00870 -0.00801 -0.01690 -1.13621 D42 3.12444 -0.00010 -0.01310 -0.00389 -0.01648 3.10797 D43 0.09890 -0.00020 -0.12290 -0.04807 -0.17053 -0.07163 D44 2.25581 -0.00017 -0.11775 -0.04764 -0.16508 2.09073 D45 -2.02914 -0.00024 -0.11888 -0.04813 -0.16603 -2.19517 D46 0.61499 -0.00016 0.09088 0.03131 0.12153 0.73652 D47 -1.34659 -0.00007 0.09034 0.03041 0.12104 -1.22555 Item Value Threshold Converged? Maximum Force 0.002164 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.201423 0.001800 NO RMS Displacement 0.042150 0.001200 NO Predicted change in Energy=-5.929387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.858743 -1.203845 0.142286 2 6 0 -1.569907 -1.598572 -0.221351 3 6 0 -0.545292 -0.647265 -0.350297 4 6 0 -0.821205 0.710396 -0.105752 5 6 0 -2.115535 1.094157 0.276459 6 6 0 -3.132245 0.144331 0.394995 7 1 0 1.056451 -0.844018 -1.775590 8 1 0 -3.648067 -1.948622 0.232424 9 1 0 -1.359226 -2.651926 -0.398780 10 6 0 0.832618 -1.073783 -0.716886 11 6 0 0.216876 1.781774 -0.272015 12 1 0 -2.333654 2.141270 0.486629 13 1 0 -4.132877 0.454213 0.690776 14 1 0 0.082212 2.605231 0.462770 15 16 0 2.029086 -0.174427 0.340397 16 8 0 1.702511 -0.479264 1.727595 17 8 0 1.579057 1.380653 -0.112666 18 1 0 0.981743 -2.162823 -0.597277 19 1 0 0.181132 2.201039 -1.302877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396116 0.000000 3 C 2.429913 1.404082 0.000000 4 C 2.806671 2.430071 1.406831 0.000000 5 C 2.418920 2.792188 2.427146 1.403085 0.000000 6 C 1.398658 2.420432 2.806138 2.431477 1.396395 7 H 4.374525 3.143687 2.153080 2.954683 4.246048 8 H 1.088968 2.155736 3.414719 3.895624 3.407213 9 H 2.153658 1.088772 2.164141 3.417681 3.880862 10 C 3.792261 2.508602 1.488268 2.508367 3.791873 11 C 4.306390 3.823858 2.547010 1.501035 2.492745 12 H 3.403540 3.882134 3.416814 2.164676 1.090043 13 H 2.161808 3.408037 3.894593 3.415737 2.156584 14 H 4.822964 4.568312 3.410802 2.174806 2.673602 15 S 4.998982 3.911074 2.707038 3.017635 4.334891 16 O 4.882956 3.969882 3.065693 3.338502 4.377090 17 O 5.141857 4.336308 2.946486 2.492097 3.726057 18 H 4.026901 2.640193 2.165583 3.427478 4.578697 19 H 4.787752 4.321212 3.089974 2.158658 2.999028 6 7 8 9 10 6 C 0.000000 7 H 4.820109 0.000000 8 H 2.161702 5.233045 0.000000 9 H 3.404810 3.316570 2.476257 0.000000 10 C 4.294208 1.106231 4.662947 2.719543 0.000000 11 C 3.787180 3.140129 5.395192 4.707214 2.954869 12 H 2.152652 5.051970 4.303432 4.970734 4.670150 13 H 1.088475 5.890458 2.493741 4.304460 5.382604 14 H 4.048871 4.225721 5.891147 5.518851 3.935713 15 S 5.171453 2.423175 5.948907 4.262047 1.832545 16 O 5.053667 3.580887 5.746584 4.314646 2.661890 17 O 4.897201 2.826234 6.206930 4.997706 2.635623 18 H 4.820007 1.770099 4.708442 2.399742 1.105692 19 H 4.253385 3.203438 5.851461 5.171205 3.390026 11 12 13 14 15 11 C 0.000000 12 H 2.685141 0.000000 13 H 4.648627 2.474882 0.000000 14 H 1.111811 2.460130 4.737704 0.000000 15 S 2.736033 4.941391 6.203849 3.395850 0.000000 16 O 3.364200 4.969691 5.999844 3.706651 1.457359 17 O 1.428925 4.030757 5.842088 2.017736 1.681092 18 H 4.031211 5.540031 5.887894 4.966608 2.435134 19 H 1.113435 3.087079 5.063272 1.814019 3.429012 16 17 18 19 16 O 0.000000 17 O 2.619369 0.000000 18 H 2.959546 3.625998 0.000000 19 H 4.322311 2.010927 4.492454 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 2.848615 -0.899197 -0.145959 2 6 0 1.629657 -1.422570 0.289199 3 6 0 0.516815 -0.583684 0.460368 4 6 0 0.632793 0.791209 0.185792 5 6 0 1.857439 1.303944 -0.268072 6 6 0 2.962802 0.465868 -0.428451 7 1 0 -0.980196 -0.925214 1.969695 8 1 0 3.707652 -1.557142 -0.268498 9 1 0 1.542415 -2.489146 0.489769 10 6 0 -0.787030 -1.148094 0.903506 11 6 0 -0.504401 1.748677 0.393518 12 1 0 1.951076 2.364541 -0.501651 13 1 0 3.908132 0.875375 -0.779780 14 1 0 -0.496270 2.568974 -0.356929 15 16 0 -2.125134 -0.399647 -0.100250 16 8 0 -1.838569 -0.691896 -1.498951 17 8 0 -1.822038 1.202104 0.310353 18 1 0 -0.824397 -2.248725 0.804665 19 1 0 -0.461557 2.187110 1.416102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9897560 0.7802742 0.6538109 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 344.2384240863 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.009316 -0.000647 -0.001617 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772512503040E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 0.000695486 -0.000456485 -0.000364250 2 6 -0.000807537 -0.000463510 0.000328506 3 6 0.001664075 -0.001097882 -0.000524523 4 6 -0.000271630 0.000382704 -0.000512913 5 6 -0.001086009 -0.000056907 0.000293891 6 6 0.000483070 0.000726693 0.000127623 7 1 -0.000121999 0.000234160 0.000149121 8 1 -0.000096161 0.000162745 0.000216110 9 1 0.000125747 0.000190609 -0.000156941 10 6 -0.001367324 -0.000323545 0.000941506 11 6 -0.001438731 0.001647100 -0.000278084 12 1 0.000190864 -0.000128752 -0.000171433 13 1 0.000006877 -0.000191118 -0.000123313 14 1 0.000056067 -0.000447495 -0.000207535 15 16 0.000523069 0.002662789 -0.002303766 16 8 -0.000586250 0.000139294 0.001081382 17 8 0.002087934 -0.003417545 0.001012267 18 1 -0.000225286 0.000491312 -0.000205818 19 1 0.000167737 -0.000054166 0.000698171 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417545 RMS 0.000927671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002760192 RMS 0.000444268 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 21 22 DE= -1.00D-04 DEPred=-5.93D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 3.5591D+00 1.2780D+00 Trust test= 1.69D+00 RLast= 4.26D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00020 0.00749 0.01433 0.01549 0.01659 Eigenvalues --- 0.02037 0.02055 0.02097 0.02135 0.02141 Eigenvalues --- 0.02179 0.03835 0.04040 0.05214 0.07072 Eigenvalues --- 0.07365 0.08931 0.09408 0.10880 0.12475 Eigenvalues --- 0.13200 0.16000 0.16005 0.16037 0.16204 Eigenvalues --- 0.18684 0.21100 0.21999 0.22669 0.23289 Eigenvalues --- 0.24777 0.25127 0.28379 0.32762 0.32973 Eigenvalues --- 0.33246 0.33416 0.34866 0.34937 0.34975 Eigenvalues --- 0.35097 0.39847 0.40861 0.42596 0.44068 Eigenvalues --- 0.45603 0.46970 0.47912 0.55472 0.70567 Eigenvalues --- 1.04078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.82184775D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.08698 3.05488 -1.54525 -0.66439 0.24174 Iteration 1 RMS(Cart)= 0.02704194 RMS(Int)= 0.00190259 Iteration 2 RMS(Cart)= 0.00090961 RMS(Int)= 0.00173753 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00173753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00173753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63828 -0.00049 0.00070 -0.00073 0.00031 2.63859 R2 2.64308 0.00036 -0.00132 0.00087 0.00010 2.64318 R3 2.05785 -0.00002 -0.00018 0.00000 -0.00018 2.05767 R4 2.65333 0.00027 -0.00064 0.00098 0.00013 2.65346 R5 2.05748 -0.00013 0.00040 -0.00030 0.00010 2.05758 R6 2.65853 0.00067 -0.00032 -0.00014 -0.00074 2.65778 R7 2.81242 -0.00147 0.00128 -0.00100 0.00149 2.81391 R8 2.65145 0.00033 -0.00036 0.00128 0.00057 2.65202 R9 2.83655 0.00039 0.00089 0.00070 0.00075 2.83730 R10 2.63880 -0.00054 0.00046 -0.00052 0.00015 2.63895 R11 2.05988 -0.00019 0.00037 -0.00022 0.00015 2.06004 R12 2.05692 -0.00009 -0.00005 -0.00002 -0.00007 2.05685 R13 2.09047 -0.00012 0.00032 -0.00099 -0.00067 2.08980 R14 3.46301 0.00027 -0.00341 0.00025 -0.00169 3.46132 R15 2.08945 -0.00054 0.00039 0.00038 0.00077 2.09022 R16 2.10102 -0.00048 0.00033 0.00002 0.00035 2.10137 R17 2.70028 0.00172 -0.00197 0.00022 -0.00331 2.69697 R18 2.10409 -0.00067 0.00173 -0.00046 0.00127 2.10536 R19 2.75401 0.00113 -0.00220 0.00191 -0.00029 2.75372 R20 3.17680 -0.00276 0.00813 -0.00417 0.00311 3.17991 A1 2.09452 0.00020 -0.00066 -0.00011 -0.00053 2.09399 A2 2.09131 0.00014 -0.00099 0.00089 -0.00022 2.09109 A3 2.09734 -0.00034 0.00165 -0.00078 0.00075 2.09809 A4 2.10137 -0.00019 0.00054 0.00058 0.00060 2.10197 A5 2.08819 0.00030 -0.00155 0.00055 -0.00074 2.08745 A6 2.09361 -0.00010 0.00101 -0.00113 0.00014 2.09374 A7 2.08836 0.00000 0.00044 -0.00047 0.00000 2.08836 A8 2.09911 -0.00001 -0.00254 -0.00235 -0.00270 2.09641 A9 2.09551 0.00000 0.00212 0.00285 0.00274 2.09825 A10 2.08544 -0.00006 -0.00130 -0.00006 -0.00045 2.08499 A11 2.13403 -0.00023 0.00511 0.00502 0.00597 2.14000 A12 2.06340 0.00029 -0.00391 -0.00488 -0.00555 2.05785 A13 2.10452 -0.00019 0.00118 0.00022 0.00059 2.10511 A14 2.09423 -0.00010 0.00045 -0.00061 0.00024 2.09446 A15 2.08443 0.00028 -0.00163 0.00040 -0.00082 2.08361 A16 2.09201 0.00023 -0.00023 -0.00011 -0.00024 2.09178 A17 2.09819 -0.00031 0.00126 -0.00056 0.00065 2.09883 A18 2.09296 0.00007 -0.00102 0.00067 -0.00041 2.09255 A19 1.94287 -0.00018 -0.00128 -0.00136 -0.00294 1.93992 A20 1.89835 0.00056 0.00051 0.00351 0.00303 1.90138 A21 1.96113 -0.00032 -0.00225 0.00094 -0.00052 1.96060 A22 1.89454 -0.00034 0.00320 -0.00302 0.00030 1.89485 A23 1.85544 0.00013 0.00069 -0.00117 -0.00062 1.85482 A24 1.91018 0.00013 -0.00066 0.00086 0.00070 1.91089 A25 1.95161 0.00005 -0.00220 -0.00272 -0.00375 1.94786 A26 2.03371 -0.00046 0.00847 0.00186 0.00211 2.03582 A27 1.92742 0.00031 -0.00491 0.00262 0.00008 1.92751 A28 1.82314 0.00026 0.00161 0.00348 0.00854 1.83168 A29 1.90615 -0.00007 -0.00102 0.00053 -0.00105 1.90509 A30 1.81270 -0.00010 -0.00170 -0.00595 -0.00588 1.80682 A31 1.87571 -0.00028 -0.00303 0.00630 0.00399 1.87970 A32 1.69482 0.00020 0.00033 -0.00649 -0.01160 1.68322 A33 1.97146 -0.00038 0.00764 -0.00539 0.00295 1.97442 A34 2.14709 0.00047 0.00298 -0.00277 -0.01024 2.13686 D1 -0.01233 0.00002 -0.00227 0.00196 -0.00042 -0.01275 D2 3.12194 0.00005 -0.00295 0.00278 -0.00038 3.12156 D3 3.13375 0.00006 -0.00355 0.00283 -0.00071 3.13303 D4 -0.01517 0.00009 -0.00424 0.00364 -0.00067 -0.01584 D5 0.00539 -0.00003 0.00339 -0.00237 0.00110 0.00649 D6 -3.12829 -0.00004 0.00345 -0.00278 0.00079 -3.12750 D7 -3.14070 -0.00006 0.00467 -0.00323 0.00139 -3.13931 D8 0.00880 -0.00008 0.00474 -0.00364 0.00108 0.00988 D9 0.00437 0.00000 -0.00156 0.00062 -0.00100 0.00336 D10 3.12452 -0.00005 -0.00081 0.00210 0.00087 3.12539 D11 -3.12988 -0.00003 -0.00086 -0.00021 -0.00104 -3.13092 D12 -0.00973 -0.00008 -0.00011 0.00127 0.00083 -0.00889 D13 0.01040 -0.00003 0.00424 -0.00278 0.00173 0.01214 D14 -3.10393 -0.00022 0.00935 -0.00601 0.00315 -3.10078 D15 -3.10980 0.00002 0.00361 -0.00419 -0.00007 -3.10987 D16 0.05905 -0.00017 0.00872 -0.00742 0.00134 0.06039 D17 1.81305 -0.00004 -0.01275 -0.01328 -0.02570 1.78736 D18 -2.38349 -0.00020 -0.00922 -0.01559 -0.02519 -2.40868 D19 -0.26584 0.00014 -0.01113 -0.01148 -0.02254 -0.28839 D20 -1.35006 -0.00009 -0.01205 -0.01184 -0.02385 -1.37391 D21 0.73657 -0.00025 -0.00851 -0.01415 -0.02334 0.71324 D22 2.85423 0.00009 -0.01043 -0.01004 -0.02070 2.83353 D23 -0.01740 0.00002 -0.00315 0.00240 -0.00107 -0.01848 D24 3.12103 0.00002 -0.00397 0.00356 -0.00064 3.12039 D25 3.09803 0.00020 -0.00808 0.00565 -0.00224 3.09579 D26 -0.04672 0.00019 -0.00890 0.00681 -0.00181 -0.04853 D27 -2.55778 0.00029 0.00500 0.05051 0.05747 -2.50031 D28 -0.46295 0.00033 0.01155 0.05439 0.06753 -0.39541 D29 1.59901 0.00012 0.01156 0.04986 0.06132 1.66033 D30 0.61074 0.00010 0.01006 0.04725 0.05879 0.66953 D31 2.70558 0.00015 0.01662 0.05114 0.06885 2.77443 D32 -1.51566 -0.00006 0.01662 0.04661 0.06264 -1.45301 D33 0.00954 0.00000 -0.00066 0.00018 -0.00035 0.00919 D34 -3.13994 0.00002 -0.00072 0.00059 -0.00004 -3.13998 D35 -3.12892 0.00001 0.00015 -0.00097 -0.00078 -3.12970 D36 0.00479 0.00002 0.00009 -0.00057 -0.00047 0.00432 D37 1.01233 -0.00029 -0.00077 -0.00941 -0.00984 1.00249 D38 -1.02669 0.00012 -0.00836 -0.00271 -0.00940 -1.03609 D39 3.12883 -0.00037 -0.00012 -0.01078 -0.01141 3.11741 D40 1.08981 0.00004 -0.00772 -0.00408 -0.01098 1.07883 D41 -1.13621 -0.00034 0.00211 -0.01337 -0.01160 -1.14780 D42 3.10797 0.00007 -0.00548 -0.00668 -0.01117 3.09680 D43 -0.07163 -0.00010 -0.03380 -0.07720 -0.10985 -0.18149 D44 2.09073 -0.00013 -0.03061 -0.07681 -0.10667 1.98406 D45 -2.19517 -0.00015 -0.03161 -0.07723 -0.10687 -2.30205 D46 0.73652 -0.00041 0.02972 0.05034 0.07862 0.81514 D47 -1.22555 -0.00008 0.03042 0.04821 0.07913 -1.14642 Item Value Threshold Converged? Maximum Force 0.002760 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.131868 0.001800 NO RMS Displacement 0.027023 0.001200 NO Predicted change in Energy=-3.432951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.862406 -1.203218 0.132310 2 6 0 -1.572240 -1.600335 -0.224576 3 6 0 -0.544028 -0.651789 -0.345764 4 6 0 -0.817547 0.706002 -0.101505 5 6 0 -2.113180 1.092273 0.274830 6 6 0 -3.133378 0.145244 0.386510 7 1 0 1.051963 -0.877751 -1.770644 8 1 0 -3.653943 -1.946306 0.215565 9 1 0 -1.363788 -2.654057 -0.402788 10 6 0 0.833970 -1.085636 -0.706584 11 6 0 0.217864 1.781513 -0.261184 12 1 0 -2.330197 2.139588 0.485557 13 1 0 -4.134389 0.458013 0.677801 14 1 0 0.110101 2.571854 0.513598 15 16 0 2.036056 -0.166431 0.325404 16 8 0 1.711428 -0.426970 1.721892 17 8 0 1.582907 1.372512 -0.182447 18 1 0 0.982642 -2.172693 -0.566373 19 1 0 0.143101 2.246705 -1.270762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396281 0.000000 3 C 2.430536 1.404153 0.000000 4 C 2.807354 2.429794 1.406439 0.000000 5 C 2.418869 2.791444 2.426752 1.403389 0.000000 6 C 1.398711 2.420254 2.806461 2.432218 1.396474 7 H 4.364568 3.130319 2.151402 2.964686 4.252422 8 H 1.088873 2.155670 3.415031 3.896206 3.407408 9 H 2.153397 1.088825 2.164332 3.417476 3.880172 10 C 3.792198 2.507407 1.489058 2.510696 3.793699 11 C 4.307147 3.826579 2.551194 1.501432 2.489203 12 H 3.403289 3.881470 3.416618 2.165161 1.090124 13 H 2.162218 3.408180 3.894873 3.416176 2.156375 14 H 4.819995 4.558765 3.399745 2.172623 2.681259 15 S 5.010703 3.921525 2.709774 3.014372 4.336249 16 O 4.904007 3.993494 3.068033 3.317245 4.362305 17 O 5.147258 4.335268 2.940803 2.492583 3.734796 18 H 4.026467 2.640424 2.166227 3.426903 4.577307 19 H 4.785776 4.340117 3.119140 2.159576 2.968564 6 7 8 9 10 6 C 0.000000 7 H 4.818394 0.000000 8 H 2.162127 5.218467 0.000000 9 H 3.404486 3.295777 2.475496 0.000000 10 C 4.295320 1.105875 4.661811 2.717053 0.000000 11 C 3.785196 3.169523 5.395815 4.711258 2.966229 12 H 2.152282 5.062981 4.303456 4.970123 4.672817 13 H 1.088438 5.888752 2.495043 4.304518 5.383676 14 H 4.052746 4.243187 5.888177 5.506565 3.923018 15 S 5.179182 2.422361 5.962895 4.275218 1.831652 16 O 5.057946 3.582723 5.776211 4.350992 2.664821 17 O 4.906450 2.804987 6.212695 4.994479 2.622617 18 H 4.818967 1.769731 4.707505 2.400876 1.106099 19 H 4.230603 3.292132 5.848765 5.200149 3.449651 11 12 13 14 15 11 C 0.000000 12 H 2.679263 0.000000 13 H 4.644938 2.473815 0.000000 14 H 1.111998 2.478446 4.744574 0.000000 15 S 2.728442 4.940398 6.211964 3.353047 0.000000 16 O 3.322758 4.944741 6.003906 3.607931 1.457203 17 O 1.427174 4.043144 5.853529 2.022884 1.682737 18 H 4.039031 5.538702 5.886645 4.943520 2.435166 19 H 1.114109 3.035346 5.029237 1.814042 3.457492 16 17 18 19 16 O 0.000000 17 O 2.623197 0.000000 18 H 2.968978 3.616102 0.000000 19 H 4.308615 2.005414 4.553248 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 2.858933 -0.889318 -0.141528 2 6 0 1.639469 -1.422579 0.280541 3 6 0 0.519199 -0.592318 0.445790 4 6 0 0.628113 0.784433 0.179777 5 6 0 1.853277 1.307291 -0.261915 6 6 0 2.965880 0.477764 -0.417285 7 1 0 -0.971728 -0.976762 1.948410 8 1 0 3.723251 -1.541149 -0.258632 9 1 0 1.558189 -2.490726 0.475462 10 6 0 -0.783180 -1.171757 0.876316 11 6 0 -0.511572 1.740526 0.383010 12 1 0 1.942214 2.369637 -0.489689 13 1 0 3.910826 0.895965 -0.759162 14 1 0 -0.529533 2.528758 -0.401149 15 16 0 -2.128001 -0.403485 -0.101521 16 8 0 -1.843667 -0.642917 -1.510516 17 8 0 -1.824899 1.182036 0.373722 18 1 0 -0.816662 -2.270166 0.750491 19 1 0 -0.440719 2.222993 1.384731 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0000833 0.7779063 0.6530646 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 344.2605673219 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006372 -0.000404 -0.001005 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772858341105E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 0.000890906 -0.000376944 -0.000399617 2 6 -0.001047351 -0.000455082 0.000429600 3 6 0.002030987 -0.001329238 -0.000489207 4 6 -0.000584641 0.000504226 -0.000875233 5 6 -0.001269550 -0.000198095 0.000300210 6 6 0.000648053 0.000708374 0.000132697 7 1 0.000090170 0.000368298 -0.000096284 8 1 -0.000128121 0.000193313 0.000244250 9 1 0.000152713 0.000231169 -0.000175897 10 6 -0.001773403 -0.000876948 0.001564768 11 6 -0.001978729 0.002257206 -0.000274416 12 1 0.000240131 -0.000158799 -0.000200429 13 1 -0.000012780 -0.000239803 -0.000136978 14 1 0.000117272 -0.000463669 -0.000172270 15 16 0.000919650 0.002357690 -0.003471778 16 8 -0.000790616 0.000302773 0.001383320 17 8 0.002615578 -0.003330297 0.001622360 18 1 -0.000309288 0.000667363 -0.000194995 19 1 0.000189019 -0.000161537 0.000809898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003471778 RMS 0.001123802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002630413 RMS 0.000527922 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 22 23 DE= -3.46D-05 DEPred=-3.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 3.5591D+00 8.2517D-01 Trust test= 1.01D+00 RLast= 2.75D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00025 0.00786 0.01421 0.01545 0.01657 Eigenvalues --- 0.02036 0.02055 0.02098 0.02135 0.02141 Eigenvalues --- 0.02179 0.03935 0.04296 0.05204 0.07066 Eigenvalues --- 0.07273 0.09001 0.09535 0.10850 0.12474 Eigenvalues --- 0.13162 0.16001 0.16005 0.16038 0.16228 Eigenvalues --- 0.18658 0.21024 0.22000 0.22686 0.23305 Eigenvalues --- 0.24760 0.24965 0.28579 0.32769 0.32983 Eigenvalues --- 0.33245 0.33591 0.34869 0.34938 0.34974 Eigenvalues --- 0.35096 0.39914 0.40857 0.43131 0.44636 Eigenvalues --- 0.45598 0.47047 0.48243 0.55634 0.68978 Eigenvalues --- 1.04033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.04984997D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86999 -3.98976 5.19820 -1.73434 -0.34409 Iteration 1 RMS(Cart)= 0.03390942 RMS(Int)= 0.00127779 Iteration 2 RMS(Cart)= 0.00143285 RMS(Int)= 0.00047636 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00047635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63859 -0.00069 0.00062 -0.00060 -0.00009 2.63850 R2 2.64318 0.00020 -0.00101 0.00078 -0.00038 2.64280 R3 2.05767 -0.00002 0.00021 -0.00008 0.00012 2.05779 R4 2.65346 0.00029 -0.00140 0.00067 -0.00068 2.65278 R5 2.05758 -0.00017 0.00024 -0.00035 -0.00011 2.05747 R6 2.65778 0.00099 0.00052 0.00055 0.00116 2.65894 R7 2.81391 -0.00165 0.00060 -0.00190 -0.00173 2.81219 R8 2.65202 0.00032 -0.00226 0.00125 -0.00091 2.65111 R9 2.83730 0.00071 -0.00224 0.00185 -0.00004 2.83725 R10 2.63895 -0.00069 0.00058 -0.00037 0.00016 2.63911 R11 2.06004 -0.00024 0.00013 -0.00032 -0.00018 2.05985 R12 2.05685 -0.00009 0.00013 -0.00012 0.00001 2.05685 R13 2.08980 0.00018 0.00108 -0.00214 -0.00106 2.08874 R14 3.46132 0.00022 0.00341 -0.00101 0.00212 3.46344 R15 2.09022 -0.00072 -0.00066 0.00030 -0.00036 2.08986 R16 2.10137 -0.00046 -0.00029 -0.00032 -0.00061 2.10076 R17 2.69697 0.00241 0.00258 0.00052 0.00351 2.70048 R18 2.10536 -0.00081 -0.00055 -0.00062 -0.00117 2.10419 R19 2.75372 0.00145 -0.00190 0.00170 -0.00020 2.75352 R20 3.17991 -0.00263 0.00076 -0.00154 -0.00072 3.17919 A1 2.09399 0.00026 0.00068 0.00011 0.00071 2.09471 A2 2.09109 0.00016 -0.00095 0.00079 -0.00011 2.09098 A3 2.09809 -0.00042 0.00027 -0.00091 -0.00060 2.09749 A4 2.10197 -0.00016 -0.00116 0.00002 -0.00102 2.10095 A5 2.08745 0.00032 0.00000 0.00072 0.00066 2.08811 A6 2.09374 -0.00016 0.00115 -0.00073 0.00036 2.09410 A7 2.08836 -0.00008 0.00027 0.00004 0.00035 2.08871 A8 2.09641 -0.00010 0.00580 -0.00188 0.00338 2.09979 A9 2.09825 0.00018 -0.00614 0.00186 -0.00377 2.09448 A10 2.08499 -0.00016 0.00099 -0.00020 0.00048 2.08547 A11 2.14000 -0.00013 -0.01299 0.00368 -0.00806 2.13194 A12 2.05785 0.00030 0.01194 -0.00337 0.00761 2.06546 A13 2.10511 -0.00015 -0.00099 -0.00019 -0.00095 2.10415 A14 2.09446 -0.00016 0.00063 -0.00044 0.00007 2.09453 A15 2.08361 0.00031 0.00036 0.00064 0.00088 2.08449 A16 2.09178 0.00028 0.00021 0.00024 0.00043 2.09220 A17 2.09883 -0.00039 0.00017 -0.00074 -0.00056 2.09827 A18 2.09255 0.00010 -0.00038 0.00050 0.00013 2.09268 A19 1.93992 -0.00013 0.00484 -0.00280 0.00210 1.94203 A20 1.90138 0.00061 -0.00759 0.00359 -0.00398 1.89740 A21 1.96060 -0.00034 0.00003 -0.00010 -0.00013 1.96047 A22 1.89485 -0.00055 0.00369 -0.00149 0.00238 1.89722 A23 1.85482 0.00017 0.00147 -0.00055 0.00092 1.85574 A24 1.91089 0.00022 -0.00211 0.00120 -0.00109 1.90980 A25 1.94786 0.00009 0.00671 -0.00164 0.00440 1.95226 A26 2.03582 -0.00065 -0.00533 0.00023 -0.00267 2.03314 A27 1.92751 0.00037 -0.00222 0.00230 -0.00042 1.92708 A28 1.83168 0.00033 -0.01246 0.00335 -0.00998 1.82170 A29 1.90509 -0.00005 0.00030 0.00023 0.00062 1.90571 A30 1.80682 -0.00009 0.01331 -0.00462 0.00803 1.81485 A31 1.87970 -0.00046 -0.01118 0.00763 -0.00353 1.87617 A32 1.68322 0.00052 0.01865 -0.00627 0.01372 1.69694 A33 1.97442 -0.00074 0.00537 -0.00859 -0.00354 1.97088 A34 2.13686 0.00043 0.01366 -0.00567 0.01080 2.14766 D1 -0.01275 0.00002 -0.00158 0.00135 -0.00022 -0.01298 D2 3.12156 0.00006 -0.00299 0.00250 -0.00051 3.12105 D3 3.13303 0.00006 -0.00244 0.00265 0.00023 3.13326 D4 -0.01584 0.00010 -0.00384 0.00380 -0.00005 -0.01589 D5 0.00649 -0.00003 0.00125 -0.00134 -0.00007 0.00642 D6 -3.12750 -0.00004 0.00218 -0.00190 0.00027 -3.12723 D7 -3.13931 -0.00007 0.00210 -0.00264 -0.00053 -3.13984 D8 0.00988 -0.00008 0.00303 -0.00321 -0.00019 0.00969 D9 0.00336 0.00001 0.00049 -0.00026 0.00017 0.00353 D10 3.12539 -0.00006 -0.00335 0.00086 -0.00253 3.12287 D11 -3.13092 -0.00003 0.00190 -0.00142 0.00045 -3.13047 D12 -0.00889 -0.00010 -0.00194 -0.00030 -0.00224 -0.01114 D13 0.01214 -0.00003 0.00096 -0.00083 0.00019 0.01232 D14 -3.10078 -0.00035 0.00405 -0.00542 -0.00106 -3.10185 D15 -3.10987 0.00004 0.00466 -0.00191 0.00279 -3.10708 D16 0.06039 -0.00028 0.00775 -0.00651 0.00155 0.06194 D17 1.78736 0.00002 0.04168 -0.01233 0.02943 1.81679 D18 -2.40868 -0.00035 0.04433 -0.01359 0.03111 -2.37757 D19 -0.28839 0.00012 0.03649 -0.00965 0.02691 -0.26148 D20 -1.37391 -0.00005 0.03790 -0.01121 0.02677 -1.34714 D21 0.71324 -0.00042 0.04055 -0.01247 0.02845 0.74169 D22 2.83353 0.00006 0.03271 -0.00854 0.02425 2.85778 D23 -0.01848 0.00002 -0.00129 0.00084 -0.00048 -0.01896 D24 3.12039 -0.00001 -0.00293 0.00198 -0.00095 3.11944 D25 3.09579 0.00032 -0.00478 0.00534 0.00047 3.09626 D26 -0.04853 0.00029 -0.00642 0.00647 -0.00001 -0.04853 D27 -2.50031 0.00047 -0.12020 0.04526 -0.07531 -2.57563 D28 -0.39541 0.00049 -0.13566 0.04863 -0.08720 -0.48262 D29 1.66033 0.00022 -0.12345 0.04448 -0.07882 1.58150 D30 0.66953 0.00017 -0.11694 0.04069 -0.07644 0.59309 D31 2.77443 0.00019 -0.13240 0.04405 -0.08833 2.68610 D32 -1.45301 -0.00009 -0.12018 0.03991 -0.07995 -1.53297 D33 0.00919 0.00001 0.00020 0.00025 0.00043 0.00962 D34 -3.13998 0.00002 -0.00072 0.00080 0.00009 -3.13989 D35 -3.12970 0.00004 0.00183 -0.00089 0.00090 -3.12880 D36 0.00432 0.00005 0.00091 -0.00033 0.00056 0.00488 D37 1.00249 -0.00035 0.02358 -0.01268 0.01085 1.01334 D38 -1.03609 0.00037 0.01337 -0.00293 0.01004 -1.02605 D39 3.11741 -0.00047 0.02709 -0.01482 0.01245 3.12987 D40 1.07883 0.00025 0.01688 -0.00507 0.01164 1.09047 D41 -1.14780 -0.00046 0.02973 -0.01565 0.01427 -1.13353 D42 3.09680 0.00026 0.01952 -0.00590 0.01346 3.11026 D43 -0.18149 -0.00001 0.20588 -0.06839 0.13746 -0.04402 D44 1.98406 -0.00007 0.20114 -0.06773 0.13365 2.11771 D45 -2.30205 -0.00003 0.20190 -0.06804 0.13366 -2.16838 D46 0.81514 -0.00066 -0.14152 0.04443 -0.09663 0.71851 D47 -1.14642 -0.00018 -0.14023 0.04158 -0.09855 -1.24497 Item Value Threshold Converged? Maximum Force 0.002630 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.162519 0.001800 NO RMS Displacement 0.033990 0.001200 NO Predicted change in Energy=-7.001723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857831 -1.203923 0.143275 2 6 0 -1.569319 -1.598030 -0.222634 3 6 0 -0.545675 -0.646145 -0.351852 4 6 0 -0.821907 0.711517 -0.106407 5 6 0 -2.115288 1.094344 0.279281 6 6 0 -3.131296 0.143621 0.398573 7 1 0 1.056296 -0.836838 -1.775583 8 1 0 -3.646720 -1.949142 0.233211 9 1 0 -1.358697 -2.651193 -0.401233 10 6 0 0.832663 -1.070639 -0.718682 11 6 0 0.217283 1.781745 -0.276488 12 1 0 -2.333477 2.140985 0.491633 13 1 0 -4.131333 0.452728 0.697037 14 1 0 0.075605 2.614717 0.445943 15 16 0 2.026391 -0.176336 0.346349 16 8 0 1.698354 -0.489706 1.731025 17 8 0 1.577838 1.383490 -0.096446 18 1 0 0.981376 -2.160396 -0.603171 19 1 0 0.190674 2.187718 -1.312991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396235 0.000000 3 C 2.429472 1.403791 0.000000 4 C 2.806464 2.430255 1.407051 0.000000 5 C 2.419070 2.792647 2.427203 1.402906 0.000000 6 C 1.398512 2.420541 2.805762 2.431211 1.396559 7 H 4.374604 3.144029 2.151671 2.951475 4.243922 8 H 1.088938 2.155614 3.414173 3.895384 3.407376 9 H 2.153713 1.088766 2.164177 3.418024 3.881311 10 C 3.792160 2.508729 1.488145 2.507701 3.791239 11 C 4.306593 3.823313 2.546062 1.501410 2.494451 12 H 3.403632 3.882570 3.416987 2.164688 1.090027 13 H 2.161701 3.408125 3.894180 3.415376 2.156532 14 H 4.824797 4.571652 3.414042 2.175497 2.671951 15 S 4.995277 3.908207 2.706238 3.017627 4.332739 16 O 4.877487 3.965205 3.065700 3.342276 4.377286 17 O 5.140752 4.337047 2.948551 2.492072 3.723432 18 H 4.026354 2.639528 2.165179 3.427315 4.578359 19 H 4.787205 4.314898 3.081685 2.158782 3.008032 6 7 8 9 10 6 C 0.000000 7 H 4.819147 0.000000 8 H 2.161634 5.233625 0.000000 9 H 3.404817 3.318571 2.475973 0.000000 10 C 4.293676 1.105312 4.662911 2.720475 0.000000 11 C 3.788422 3.131806 5.395352 4.706401 2.951326 12 H 2.152821 5.049580 4.303548 4.971155 4.669458 13 H 1.088441 5.889680 2.493784 4.304420 5.382022 14 H 4.048799 4.220209 5.893197 5.523109 3.938443 15 S 5.167865 2.424860 5.944731 4.259415 1.832773 16 O 5.049955 3.581765 5.739618 4.308609 2.662324 17 O 4.894717 2.832202 6.205732 4.999480 2.639169 18 H 4.819341 1.769737 4.707806 2.399500 1.105906 19 H 4.259492 3.179817 5.850636 5.162065 3.373759 11 12 13 14 15 11 C 0.000000 12 H 2.688018 0.000000 13 H 4.650215 2.474811 0.000000 14 H 1.111675 2.455644 4.736621 0.000000 15 S 2.737678 4.939588 6.199699 3.406678 0.000000 16 O 3.373895 4.971146 5.995212 3.731245 1.457098 17 O 1.429032 4.027160 5.838713 2.016632 1.682357 18 H 4.028776 5.539740 5.887168 4.972198 2.435187 19 H 1.113490 3.103255 5.072490 1.813675 3.422283 16 17 18 19 16 O 0.000000 17 O 2.619740 0.000000 18 H 2.958671 3.629279 0.000000 19 H 4.325244 2.012706 4.476064 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 2.846404 -0.900276 -0.146211 2 6 0 1.627988 -1.421948 0.292870 3 6 0 0.516614 -0.581689 0.464458 4 6 0 0.633242 0.792891 0.187470 5 6 0 1.856675 1.303504 -0.271476 6 6 0 2.960855 0.463772 -0.432761 7 1 0 -0.980082 -0.915029 1.973918 8 1 0 3.704644 -1.559224 -0.268667 9 1 0 1.540538 -2.488063 0.495760 10 6 0 -0.787701 -1.143074 0.909635 11 6 0 -0.504091 1.749906 0.399193 12 1 0 1.950590 2.363320 -0.508389 13 1 0 3.905396 0.871602 -0.788035 14 1 0 -0.489701 2.579871 -0.340248 15 16 0 -2.123546 -0.399890 -0.101428 16 8 0 -1.835948 -0.701964 -1.497557 17 8 0 -1.821821 1.206508 0.297039 18 1 0 -0.824976 -2.244380 0.816018 19 1 0 -0.467435 2.175270 1.427581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9861497 0.7809765 0.6542937 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 344.2319475059 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007634 0.000520 0.001038 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772190648246E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-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 0.000688243 -0.000506165 -0.000368403 2 6 -0.000910002 -0.000497481 0.000364269 3 6 0.001637925 -0.000920144 -0.000449929 4 6 -0.000046617 0.000498425 -0.000465256 5 6 -0.001023270 -0.000072306 0.000248144 6 6 0.000487380 0.000800752 0.000129376 7 1 0.000147723 0.000345693 -0.000178669 8 1 -0.000125520 0.000155006 0.000234859 9 1 0.000138855 0.000197571 -0.000160803 10 6 -0.001530135 -0.000467973 0.001285567 11 6 -0.001641148 0.001428260 -0.000318485 12 1 0.000198371 -0.000125807 -0.000188021 13 1 -0.000020914 -0.000192192 -0.000122386 14 1 0.000070273 -0.000433623 -0.000169979 15 16 0.000529323 0.003174138 -0.002542900 16 8 -0.000680813 0.000070308 0.001120365 17 8 0.002058895 -0.003905659 0.001059421 18 1 -0.000161733 0.000558755 -0.000232942 19 1 0.000183163 -0.000107560 0.000755772 ------------------------------------------------------------------- Cartesian Forces: Max 0.003905659 RMS 0.001010618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003252448 RMS 0.000468929 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 21 22 23 24 DE= 6.68D-05 DEPred=-7.00D-05 R=-9.54D-01 Trust test=-9.54D-01 RLast= 3.46D-01 DXMaxT set to 1.06D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00016 0.00785 0.01228 0.01549 0.01687 Eigenvalues --- 0.02032 0.02054 0.02099 0.02124 0.02135 Eigenvalues --- 0.02166 0.03972 0.04476 0.05207 0.06803 Eigenvalues --- 0.07201 0.09038 0.09262 0.11104 0.12408 Eigenvalues --- 0.12937 0.15469 0.16004 0.16006 0.16038 Eigenvalues --- 0.18934 0.20954 0.21997 0.22542 0.22837 Eigenvalues --- 0.23545 0.24849 0.28396 0.32284 0.32976 Eigenvalues --- 0.33233 0.33972 0.34864 0.34892 0.34966 Eigenvalues --- 0.35041 0.35254 0.39984 0.41266 0.43740 Eigenvalues --- 0.45028 0.45879 0.49073 0.55458 0.59346 Eigenvalues --- 1.01639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.23608162D-05. DidBck=F Rises=F En-DIIS coefs: 0.88301 0.00000 0.00000 0.00000 0.11699 Iteration 1 RMS(Cart)= 0.09348499 RMS(Int)= 0.11367856 Iteration 2 RMS(Cart)= 0.06742252 RMS(Int)= 0.04954457 Iteration 3 RMS(Cart)= 0.04230473 RMS(Int)= 0.01135624 Iteration 4 RMS(Cart)= 0.00401848 RMS(Int)= 0.01088076 Iteration 5 RMS(Cart)= 0.00004663 RMS(Int)= 0.01088072 Iteration 6 RMS(Cart)= 0.00000048 RMS(Int)= 0.01088072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63850 -0.00045 -0.00009 -0.00462 -0.00215 2.63636 R2 2.64280 0.00041 0.00014 0.00221 0.00624 2.64905 R3 2.05779 0.00000 0.00006 -0.00044 -0.00038 2.05741 R4 2.65278 0.00040 0.00003 0.00716 0.00590 2.65868 R5 2.05747 -0.00014 -0.00004 0.00016 0.00012 2.05759 R6 2.65894 0.00054 0.00015 -0.00683 -0.00886 2.65008 R7 2.81219 -0.00130 -0.00029 0.00382 0.01322 2.82541 R8 2.65111 0.00026 -0.00014 0.00885 0.00616 2.65727 R9 2.83725 0.00002 -0.00041 0.00272 -0.00531 2.83194 R10 2.63911 -0.00055 -0.00006 -0.00538 -0.00413 2.63498 R11 2.05985 -0.00020 -0.00005 0.00043 0.00038 2.06024 R12 2.05685 -0.00007 0.00003 0.00009 0.00012 2.05698 R13 2.08874 0.00027 0.00036 0.01299 0.01335 2.10208 R14 3.46344 0.00016 0.00070 -0.01670 -0.00853 3.45491 R15 2.08986 -0.00060 -0.00028 -0.00097 -0.00125 2.08861 R16 2.10076 -0.00044 -0.00008 0.00412 0.00405 2.10481 R17 2.70048 0.00162 0.00077 -0.00887 -0.01768 2.68280 R18 2.10419 -0.00075 -0.00042 0.00206 0.00164 2.10583 R19 2.75352 0.00120 0.00022 0.00759 0.00781 2.76133 R20 3.17919 -0.00325 -0.00157 -0.01341 -0.01827 3.16093 A1 2.09471 0.00017 0.00018 -0.00412 -0.00206 2.09265 A2 2.09098 0.00017 0.00012 0.00455 0.00373 2.09471 A3 2.09749 -0.00035 -0.00030 -0.00043 -0.00167 2.09582 A4 2.10095 -0.00019 -0.00021 0.00796 0.00432 2.10527 A5 2.08811 0.00031 0.00030 -0.00144 0.00058 2.08869 A6 2.09410 -0.00012 -0.00010 -0.00649 -0.00488 2.08922 A7 2.08871 -0.00004 -0.00005 -0.00367 -0.00425 2.08445 A8 2.09979 0.00012 0.00105 -0.02681 -0.01125 2.08854 A9 2.09448 -0.00007 -0.00102 0.03094 0.01571 2.11019 A10 2.08547 0.00001 0.00028 -0.00477 0.00281 2.08828 A11 2.13194 -0.00023 -0.00211 0.05711 0.02332 2.15525 A12 2.06546 0.00023 0.00184 -0.05198 -0.02584 2.03962 A13 2.10415 -0.00016 -0.00027 0.00757 0.00138 2.10553 A14 2.09453 -0.00012 -0.00006 -0.00446 -0.00156 2.09298 A15 2.08449 0.00028 0.00033 -0.00311 0.00018 2.08467 A16 2.09220 0.00021 0.00007 -0.00276 -0.00207 2.09014 A17 2.09827 -0.00031 -0.00024 -0.00044 -0.00100 2.09728 A18 2.09268 0.00009 0.00017 0.00321 0.00307 2.09575 A19 1.94203 -0.00004 0.00096 -0.01112 -0.01241 1.92961 A20 1.89740 0.00054 -0.00092 0.03825 0.03336 1.93076 A21 1.96047 -0.00026 0.00040 -0.00498 -0.00047 1.96000 A22 1.89722 -0.00047 -0.00048 -0.02528 -0.02650 1.87073 A23 1.85574 0.00011 0.00010 -0.00342 -0.00378 1.85196 A24 1.90980 0.00010 -0.00007 0.00462 0.00739 1.91719 A25 1.95226 0.00004 0.00114 -0.02635 -0.01658 1.93568 A26 2.03314 -0.00042 -0.00181 0.02563 -0.03115 2.00199 A27 1.92708 0.00030 0.00052 0.00503 0.02177 1.94886 A28 1.82170 0.00023 -0.00180 0.04209 0.05794 1.87964 A29 1.90571 -0.00004 0.00028 0.00208 -0.00062 1.90509 A30 1.81485 -0.00012 0.00165 -0.04894 -0.02989 1.78496 A31 1.87617 -0.00037 -0.00092 0.01314 0.01097 1.88714 A32 1.69694 0.00016 0.00225 -0.04983 -0.07781 1.61913 A33 1.97088 -0.00035 -0.00100 -0.00729 -0.00507 1.96580 A34 2.14766 0.00056 0.00138 -0.02792 -0.08585 2.06180 D1 -0.01298 0.00003 0.00026 0.00663 0.00684 -0.00614 D2 3.12105 0.00007 0.00028 0.01193 0.01267 3.13372 D3 3.13326 0.00007 0.00039 0.00579 0.00594 3.13920 D4 -0.01589 0.00010 0.00041 0.01109 0.01177 -0.00413 D5 0.00642 -0.00004 -0.00053 -0.00705 -0.00791 -0.00149 D6 -3.12723 -0.00005 -0.00048 -0.00868 -0.00916 -3.13639 D7 -3.13984 -0.00007 -0.00066 -0.00619 -0.00699 3.13635 D8 0.00969 -0.00008 -0.00061 -0.00782 -0.00824 0.00145 D9 0.00353 0.00001 0.00043 0.00276 0.00380 0.00734 D10 3.12287 -0.00003 -0.00008 0.02687 0.02789 -3.13243 D11 -3.13047 -0.00003 0.00041 -0.00258 -0.00205 -3.13252 D12 -0.01114 -0.00007 -0.00011 0.02153 0.02203 0.01089 D13 0.01232 -0.00005 -0.00084 -0.01172 -0.01328 -0.00095 D14 -3.10185 -0.00021 -0.00144 -0.02616 -0.03107 -3.13292 D15 -3.10708 -0.00001 -0.00036 -0.03501 -0.03731 3.13880 D16 0.06194 -0.00017 -0.00096 -0.04945 -0.05511 0.00683 D17 1.81679 0.00005 0.00726 -0.17292 -0.16579 1.65099 D18 -2.37757 -0.00022 0.00666 -0.18642 -0.18509 -2.56266 D19 -0.26148 0.00012 0.00619 -0.15758 -0.15229 -0.41377 D20 -1.34714 0.00001 0.00676 -0.14918 -0.14161 -1.48875 D21 0.74169 -0.00026 0.00616 -0.16268 -0.16091 0.58078 D22 2.85778 0.00008 0.00569 -0.13384 -0.12811 2.72968 D23 -0.01896 0.00004 0.00057 0.01133 0.01230 -0.00666 D24 3.11944 0.00004 0.00053 0.01156 0.01196 3.13140 D25 3.09626 0.00019 0.00109 0.02691 0.02968 3.12594 D26 -0.04853 0.00019 0.00105 0.02714 0.02934 -0.01919 D27 -2.57563 0.00028 -0.01385 0.46367 0.45878 -2.11684 D28 -0.48262 0.00031 -0.01669 0.51829 0.49978 0.01717 D29 1.58150 0.00009 -0.01539 0.47556 0.45587 2.03738 D30 0.59309 0.00012 -0.01443 0.44870 0.44103 1.03412 D31 2.68610 0.00016 -0.01727 0.50332 0.48204 -3.11505 D32 -1.53297 -0.00006 -0.01596 0.46059 0.43813 -1.09484 D33 0.00962 0.00000 0.00012 -0.00199 -0.00172 0.00790 D34 -3.13989 0.00002 0.00007 -0.00038 -0.00049 -3.14038 D35 -3.12880 0.00001 0.00016 -0.00222 -0.00138 -3.13018 D36 0.00488 0.00002 0.00010 -0.00061 -0.00015 0.00473 D37 1.01334 -0.00030 0.00231 -0.03087 -0.02579 0.98756 D38 -1.02605 0.00014 0.00275 -0.00607 0.00803 -1.01802 D39 3.12987 -0.00031 0.00264 -0.03658 -0.03733 3.09254 D40 1.09047 0.00012 0.00308 -0.01178 -0.00351 1.08696 D41 -1.13353 -0.00039 0.00245 -0.05215 -0.05243 -1.18596 D42 3.11026 0.00005 0.00289 -0.02735 -0.01861 3.09165 D43 -0.04402 -0.00009 0.02829 -0.73988 -0.69975 -0.74377 D44 2.11771 -0.00012 0.02727 -0.72486 -0.69739 1.42031 D45 -2.16838 -0.00013 0.02752 -0.72546 -0.68821 -2.85660 D46 0.71851 -0.00039 -0.02057 0.47792 0.44170 1.16021 D47 -1.24497 0.00007 -0.02035 0.49078 0.46868 -0.77629 Item Value Threshold Converged? Maximum Force 0.003252 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.813167 0.001800 NO RMS Displacement 0.192162 0.001200 NO Predicted change in Energy=-2.588545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885412 -1.200682 0.090431 2 6 0 -1.587335 -1.610159 -0.215554 3 6 0 -0.543383 -0.671747 -0.310180 4 6 0 -0.814484 0.685630 -0.085127 5 6 0 -2.123611 1.090528 0.230389 6 6 0 -3.155639 0.156590 0.313754 7 1 0 1.019182 -1.046772 -1.744985 8 1 0 -3.686274 -1.935030 0.158985 9 1 0 -1.380165 -2.666204 -0.381061 10 6 0 0.837459 -1.132840 -0.650933 11 6 0 0.224618 1.761922 -0.172646 12 1 0 -2.337413 2.143428 0.415570 13 1 0 -4.165912 0.480255 0.557547 14 1 0 0.310249 2.311142 0.792553 15 16 0 2.087985 -0.095727 0.187580 16 8 0 1.826028 -0.140244 1.624450 17 8 0 1.521914 1.306836 -0.526755 18 1 0 0.999511 -2.195965 -0.395843 19 1 0 -0.002381 2.487557 -0.987334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395099 0.000000 3 C 2.434205 1.406913 0.000000 4 C 2.806730 2.425893 1.402361 0.000000 5 C 2.418589 2.789295 2.427951 1.406167 0.000000 6 C 1.401814 2.420981 2.810572 2.433105 1.394372 7 H 4.317208 3.074165 2.154279 3.019714 4.283375 8 H 1.088736 2.156703 3.419614 3.895462 3.406026 9 H 2.153097 1.088827 2.164044 3.412091 3.878095 10 C 3.796575 2.509385 1.495140 2.521088 3.806314 11 C 4.303314 3.828308 2.555677 1.498598 2.475355 12 H 3.404275 3.879478 3.416206 2.166838 1.090230 13 H 2.164123 3.408310 3.899073 3.418667 2.156493 14 H 4.799806 4.471432 3.292771 2.162785 2.780216 15 S 5.095590 3.995497 2.739282 3.018148 4.375680 16 O 5.067090 4.146963 3.104738 3.252234 4.365530 17 O 5.108139 4.274708 2.868301 2.457578 3.729599 18 H 4.039762 2.658467 2.170507 3.419168 4.576800 19 H 4.803806 4.460829 3.276038 2.172655 2.816763 6 7 8 9 10 6 C 0.000000 7 H 4.807870 0.000000 8 H 2.163423 5.153195 0.000000 9 H 3.406354 3.199955 2.478791 0.000000 10 C 4.305587 1.112375 4.665151 2.709593 0.000000 11 C 3.773568 3.315470 5.391892 4.714559 2.997328 12 H 2.151136 5.110000 4.303380 4.968250 4.685207 13 H 1.088506 5.875259 2.494494 4.305993 5.394091 14 H 4.108981 4.268169 5.865457 5.385986 3.771288 15 S 5.251208 2.404503 6.060192 4.354168 1.828258 16 O 5.159752 3.581324 5.979491 4.547771 2.672057 17 O 4.889686 2.697460 6.172937 4.922229 2.536911 18 H 4.827351 1.772347 4.725728 2.425738 1.105245 19 H 4.131498 3.756209 5.868934 5.369088 3.731725 11 12 13 14 15 11 C 0.000000 12 H 2.656228 0.000000 13 H 4.631696 2.475826 0.000000 14 H 1.113816 2.679619 4.841839 0.000000 15 S 2.655703 4.964871 6.291253 3.052762 0.000000 16 O 3.067948 4.900080 6.117732 2.999822 1.461232 17 O 1.419674 4.059836 5.848959 2.053616 1.672690 18 H 4.039201 5.533876 5.895143 4.711834 2.436423 19 H 1.114357 2.745713 4.873491 1.815725 3.524686 16 17 18 19 16 O 0.000000 17 O 2.610404 0.000000 18 H 2.998450 3.543960 0.000000 19 H 4.131565 1.982350 4.825870 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 2.910181 -0.854121 -0.139014 2 6 0 1.684798 -1.434218 0.189959 3 6 0 0.533103 -0.640104 0.339577 4 6 0 0.621994 0.746034 0.146353 5 6 0 1.858626 1.323248 -0.192574 6 6 0 2.998273 0.531758 -0.330490 7 1 0 -0.924569 -1.248207 1.804611 8 1 0 3.795664 -1.477749 -0.250172 9 1 0 1.619064 -2.511920 0.330610 10 6 0 -0.766696 -1.282859 0.704041 11 6 0 -0.542686 1.677646 0.292696 12 1 0 1.930738 2.399173 -0.353152 13 1 0 3.951165 0.988312 -0.592027 14 1 0 -0.726929 2.235325 -0.653684 15 16 0 -2.164131 -0.394036 -0.070358 16 8 0 -1.942433 -0.368626 -1.514451 17 8 0 -1.760019 1.051227 0.668426 18 1 0 -0.799584 -2.351270 0.423001 19 1 0 -0.385381 2.405789 1.121462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0892190 0.7629203 0.6454124 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 344.7213720687 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999022 -0.043835 -0.005442 -0.002176 Ang= -5.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767720599907E-01 A.U. after 18 cycles NFock= 17 Conv=0.35D-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 0.001043583 0.001242342 -0.000032833 2 6 -0.000340530 -0.000269693 -0.000028095 3 6 0.004545322 -0.003970320 -0.001151117 4 6 -0.005797107 0.001441771 -0.001353157 5 6 -0.001164477 -0.000756640 0.000456670 6 6 0.000707141 -0.001266024 0.000112425 7 1 -0.001244117 -0.000079918 0.001782005 8 1 0.000060396 0.000204337 0.000011294 9 1 0.000007691 0.000184014 -0.000009432 10 6 -0.002759434 -0.003481121 0.000735805 11 6 -0.002775828 0.006469363 0.000458466 12 1 0.000310227 -0.000306813 -0.000211624 13 1 0.000172822 -0.000262869 -0.000153165 14 1 0.000092928 -0.000385341 -0.000689558 15 16 0.002358336 -0.008901168 -0.001606881 16 8 0.000131538 0.001440496 0.000896761 17 8 0.005925644 0.008617488 -0.000160954 18 1 -0.000952129 0.000529390 0.000183059 19 1 -0.000322009 -0.000449296 0.000760331 ------------------------------------------------------------------- Cartesian Forces: Max 0.008901168 RMS 0.002512974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008387409 RMS 0.001692734 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 -- RFO/linear search Update second derivatives using D2CorX and points 22 24 25 23 DE= 5.14D-04 DEPred=-2.59D-05 R=-1.98D+01 Trust test=-1.98D+01 RLast= 1.48D+00 DXMaxT set to 5.29D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56458. Iteration 1 RMS(Cart)= 0.07587092 RMS(Int)= 0.01847601 Iteration 2 RMS(Cart)= 0.02054556 RMS(Int)= 0.00183369 Iteration 3 RMS(Cart)= 0.00045049 RMS(Int)= 0.00179149 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00179149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 -0.00136 0.00126 0.00000 0.00085 2.63721 R2 2.64905 -0.00152 -0.00331 0.00000 -0.00394 2.64511 R3 2.05741 -0.00018 0.00015 0.00000 0.00015 2.05756 R4 2.65868 -0.00073 -0.00294 0.00000 -0.00273 2.65595 R5 2.05759 -0.00018 0.00000 0.00000 0.00000 2.05758 R6 2.65008 0.00514 0.00435 0.00000 0.00481 2.65488 R7 2.82541 -0.00365 -0.00649 0.00000 -0.00794 2.81746 R8 2.65727 0.00002 -0.00296 0.00000 -0.00256 2.65471 R9 2.83194 0.00630 0.00302 0.00000 0.00425 2.83619 R10 2.63498 -0.00039 0.00224 0.00000 0.00203 2.63701 R11 2.06024 -0.00039 -0.00011 0.00000 -0.00011 2.06012 R12 2.05698 -0.00027 -0.00007 0.00000 -0.00007 2.05691 R13 2.10208 -0.00196 -0.00694 0.00000 -0.00694 2.09515 R14 3.45491 0.00170 0.00362 0.00000 0.00255 3.45745 R15 2.08861 -0.00061 0.00091 0.00000 0.00091 2.08952 R16 2.10481 -0.00078 -0.00194 0.00000 -0.00194 2.10287 R17 2.68280 0.00696 0.00800 0.00000 0.00947 2.69227 R18 2.10583 -0.00078 -0.00026 0.00000 -0.00026 2.10557 R19 2.76133 0.00081 -0.00430 0.00000 -0.00430 2.75703 R20 3.16093 0.00839 0.01072 0.00000 0.01098 3.17191 A1 2.09265 0.00078 0.00076 0.00000 0.00047 2.09312 A2 2.09471 -0.00028 -0.00204 0.00000 -0.00190 2.09281 A3 2.09582 -0.00051 0.00128 0.00000 0.00143 2.09725 A4 2.10527 0.00004 -0.00187 0.00000 -0.00129 2.10398 A5 2.08869 0.00003 -0.00070 0.00000 -0.00099 2.08770 A6 2.08922 -0.00007 0.00255 0.00000 0.00227 2.09149 A7 2.08445 -0.00024 0.00221 0.00000 0.00224 2.08670 A8 2.08854 -0.00254 0.00444 0.00000 0.00200 2.09054 A9 2.11019 0.00277 -0.00674 0.00000 -0.00429 2.10590 A10 2.08828 -0.00139 -0.00185 0.00000 -0.00301 2.08527 A11 2.15525 0.00020 -0.00861 0.00000 -0.00350 2.15175 A12 2.03962 0.00119 0.01029 0.00000 0.00637 2.04599 A13 2.10553 0.00008 -0.00024 0.00000 0.00071 2.10625 A14 2.09298 -0.00031 0.00084 0.00000 0.00036 2.09334 A15 2.08467 0.00023 -0.00060 0.00000 -0.00107 2.08360 A16 2.09014 0.00071 0.00093 0.00000 0.00083 2.09096 A17 2.09728 -0.00056 0.00088 0.00000 0.00093 2.09821 A18 2.09575 -0.00015 -0.00181 0.00000 -0.00176 2.09399 A19 1.92961 -0.00101 0.00582 0.00000 0.00612 1.93573 A20 1.93076 0.00008 -0.01659 0.00000 -0.01595 1.91481 A21 1.96000 -0.00037 0.00034 0.00000 -0.00024 1.95976 A22 1.87073 0.00024 0.01362 0.00000 0.01393 1.88465 A23 1.85196 0.00029 0.00162 0.00000 0.00168 1.85364 A24 1.91719 0.00081 -0.00356 0.00000 -0.00419 1.91300 A25 1.93568 -0.00036 0.00687 0.00000 0.00494 1.94062 A26 2.00199 -0.00170 0.01910 0.00000 0.02819 2.03018 A27 1.94886 0.00093 -0.01205 0.00000 -0.01428 1.93458 A28 1.87964 0.00100 -0.02708 0.00000 -0.03005 1.84959 A29 1.90509 -0.00012 0.00000 0.00000 0.00054 1.90564 A30 1.78496 0.00034 0.01234 0.00000 0.00954 1.79450 A31 1.88714 -0.00028 -0.00420 0.00000 -0.00409 1.88305 A32 1.61913 0.00280 0.03618 0.00000 0.04111 1.66024 A33 1.96580 -0.00220 0.00486 0.00000 0.00433 1.97014 A34 2.06180 -0.00131 0.04237 0.00000 0.05253 2.11434 D1 -0.00614 -0.00010 -0.00374 0.00000 -0.00370 -0.00984 D2 3.13372 -0.00017 -0.00687 0.00000 -0.00696 3.12676 D3 3.13920 0.00001 -0.00348 0.00000 -0.00342 3.13578 D4 -0.00413 -0.00006 -0.00661 0.00000 -0.00667 -0.01080 D5 -0.00149 0.00009 0.00451 0.00000 0.00459 0.00310 D6 -3.13639 0.00008 0.00502 0.00000 0.00501 -3.13138 D7 3.13635 -0.00002 0.00425 0.00000 0.00430 3.14065 D8 0.00145 -0.00003 0.00476 0.00000 0.00472 0.00616 D9 0.00734 -0.00009 -0.00224 0.00000 -0.00242 0.00492 D10 -3.13243 -0.00035 -0.01432 0.00000 -0.01454 3.13621 D11 -3.13252 -0.00001 0.00090 0.00000 0.00085 -3.13167 D12 0.01089 -0.00027 -0.01117 0.00000 -0.01127 -0.00038 D13 -0.00095 0.00026 0.00739 0.00000 0.00758 0.00663 D14 -3.13292 -0.00076 0.01814 0.00000 0.01891 -3.11401 D15 3.13880 0.00052 0.01949 0.00000 0.01982 -3.12457 D16 0.00683 -0.00050 0.03024 0.00000 0.03115 0.03798 D17 1.65099 -0.00032 0.07699 0.00000 0.07711 1.72811 D18 -2.56266 -0.00062 0.08694 0.00000 0.08811 -2.47456 D19 -0.41377 0.00022 0.07079 0.00000 0.07103 -0.34273 D20 -1.48875 -0.00058 0.06484 0.00000 0.06485 -1.42390 D21 0.58078 -0.00088 0.07478 0.00000 0.07584 0.65662 D22 2.72968 -0.00004 0.05863 0.00000 0.05877 2.78845 D23 -0.00666 -0.00026 -0.00667 0.00000 -0.00676 -0.01342 D24 3.13140 -0.00027 -0.00621 0.00000 -0.00618 3.12522 D25 3.12594 0.00069 -0.01702 0.00000 -0.01746 3.10847 D26 -0.01919 0.00067 -0.01656 0.00000 -0.01688 -0.03607 D27 -2.11684 0.00140 -0.21650 0.00000 -0.21790 -2.33475 D28 0.01717 0.00119 -0.23293 0.00000 -0.23303 -0.21586 D29 2.03738 0.00116 -0.21287 0.00000 -0.21213 1.82525 D30 1.03412 0.00042 -0.20584 0.00000 -0.20677 0.82736 D31 -3.11505 0.00022 -0.22228 0.00000 -0.22189 2.94625 D32 -1.09484 0.00018 -0.20222 0.00000 -0.20099 -1.29583 D33 0.00790 0.00009 0.00073 0.00000 0.00067 0.00857 D34 -3.14038 0.00010 0.00023 0.00000 0.00026 -3.14012 D35 -3.13018 0.00010 0.00027 0.00000 0.00008 -3.13009 D36 0.00473 0.00011 -0.00023 0.00000 -0.00032 0.00441 D37 0.98756 0.00003 0.00843 0.00000 0.00795 0.99550 D38 -1.01802 0.00137 -0.01020 0.00000 -0.01193 -1.02995 D39 3.09254 -0.00100 0.01404 0.00000 0.01461 3.10715 D40 1.08696 0.00033 -0.00459 0.00000 -0.00527 1.08169 D41 -1.18596 -0.00012 0.02154 0.00000 0.02201 -1.16395 D42 3.09165 0.00122 0.00291 0.00000 0.00213 3.09378 D43 -0.74377 0.00221 0.31745 0.00000 0.31642 -0.42736 D44 1.42031 0.00133 0.31828 0.00000 0.31879 1.73910 D45 -2.85660 0.00174 0.31309 0.00000 0.31200 -2.54460 D46 1.16021 -0.00225 -0.19482 0.00000 -0.19261 0.96760 D47 -0.77629 -0.00278 -0.20897 0.00000 -0.20874 -0.98503 Item Value Threshold Converged? Maximum Force 0.008387 0.000450 NO RMS Force 0.001693 0.000300 NO Maximum Displacement 0.365827 0.001800 NO RMS Displacement 0.090711 0.001200 NO Predicted change in Energy=-5.754935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871805 -1.202545 0.114034 2 6 0 -1.578137 -1.604835 -0.220846 3 6 0 -0.542521 -0.661056 -0.330948 4 6 0 -0.814513 0.696993 -0.095406 5 6 0 -2.116813 1.090557 0.254764 6 6 0 -3.142379 0.149544 0.354632 7 1 0 1.037553 -0.956724 -1.762019 8 1 0 -3.667407 -1.941856 0.191184 9 1 0 -1.370332 -2.659635 -0.393342 10 6 0 0.834739 -1.110666 -0.682947 11 6 0 0.218608 1.778156 -0.223011 12 1 0 -2.332864 2.140334 0.454165 13 1 0 -4.147584 0.467321 0.625448 14 1 0 0.186781 2.469750 0.648187 15 16 0 2.061921 -0.141021 0.266405 16 8 0 1.764030 -0.307157 1.684931 17 8 0 1.572449 1.348375 -0.333168 18 1 0 0.985546 -2.189183 -0.491396 19 1 0 0.067665 2.362166 -1.159828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395550 0.000000 3 C 2.432445 1.405469 0.000000 4 C 2.807946 2.428429 1.404904 0.000000 5 C 2.418292 2.789536 2.426850 1.404812 0.000000 6 C 1.399730 2.419891 2.808266 2.433351 1.395444 7 H 4.343166 3.104368 2.152212 2.990406 4.267177 8 H 1.088813 2.156015 3.417306 3.896750 3.406451 9 H 2.152897 1.088826 2.164136 3.415355 3.878300 10 C 3.792373 2.505935 1.490938 2.516519 3.799518 11 C 4.306836 3.830525 2.557483 1.500845 2.480978 12 H 3.403085 3.879631 3.416067 2.165791 1.090170 13 H 2.162778 3.407653 3.896718 3.417857 2.156354 14 H 4.808952 4.524643 3.360436 2.167530 2.713577 15 S 5.048931 3.953503 2.722202 3.017788 4.356459 16 O 4.975984 4.060300 3.083698 3.290410 4.365767 17 O 5.143791 4.319752 2.917347 2.485642 3.744701 18 H 4.027302 2.643318 2.167003 3.424475 4.575814 19 H 4.792742 4.396299 3.193625 2.164263 2.896551 6 7 8 9 10 6 C 0.000000 7 H 4.814133 0.000000 8 H 2.162481 5.188655 0.000000 9 H 3.404571 3.251322 2.476576 0.000000 10 C 4.299089 1.108706 4.660933 2.710261 0.000000 11 C 3.779191 3.243267 5.395476 4.716750 2.989389 12 H 2.151387 5.085563 4.302841 4.968344 4.679287 13 H 1.088467 5.883328 2.494652 4.304523 5.387530 14 H 4.068518 4.274766 5.875873 5.460767 3.874422 15 S 5.213152 2.414374 6.006152 4.308021 1.829606 16 O 5.104030 3.582062 5.865495 4.435945 2.667594 17 O 4.913234 2.764274 6.209401 4.972698 2.591032 18 H 4.819250 1.770915 4.709252 2.404392 1.105727 19 H 4.182543 3.509750 5.856671 5.279567 3.588368 11 12 13 14 15 11 C 0.000000 12 H 2.664536 0.000000 13 H 4.637004 2.474171 0.000000 14 H 1.112789 2.548484 4.774616 0.000000 15 S 2.705655 4.955196 6.249556 3.236979 0.000000 16 O 3.221351 4.928442 6.055535 3.357643 1.458958 17 O 1.424686 4.061842 5.866343 2.034850 1.678503 18 H 4.049691 5.536302 5.886712 4.862338 2.434710 19 H 1.114217 2.901159 4.954389 1.815126 3.503876 16 17 18 19 16 O 0.000000 17 O 2.617291 0.000000 18 H 2.980681 3.589402 0.000000 19 H 4.253892 1.993870 4.690851 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 2.882289 -0.875109 -0.139635 2 6 0 1.659502 -1.428029 0.243288 3 6 0 0.525334 -0.613206 0.401620 4 6 0 0.625941 0.768108 0.165810 5 6 0 1.857703 1.313425 -0.232800 6 6 0 2.981986 0.500134 -0.380486 7 1 0 -0.949961 -1.097164 1.892024 8 1 0 3.755579 -1.515273 -0.253952 9 1 0 1.584363 -2.500462 0.415863 10 6 0 -0.774138 -1.223017 0.804608 11 6 0 -0.521207 1.719601 0.342577 12 1 0 1.940529 2.381920 -0.432624 13 1 0 3.931077 0.934949 -0.688584 14 1 0 -0.606134 2.412636 -0.523904 15 16 0 -2.144163 -0.402031 -0.087842 16 8 0 -1.886261 -0.527808 -1.518305 17 8 0 -1.809530 1.132938 0.503142 18 1 0 -0.804616 -2.311234 0.610990 19 1 0 -0.402354 2.314627 1.277081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0356309 0.7704138 0.6485721 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 344.3217257305 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.014874 -0.002079 -0.000512 Ang= -1.72 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 0.021180 0.002996 0.000699 Ang= 2.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774297686091E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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 0.000879771 0.000080309 -0.000254875 2 6 -0.000741854 -0.000395353 0.000244591 3 6 0.002748180 -0.002021666 -0.000670814 4 6 -0.002120270 0.000576432 -0.001320957 5 6 -0.001175228 -0.000300512 0.000348480 6 6 0.000621251 0.000108939 0.000141690 7 1 -0.000478026 0.000131928 0.000679629 8 1 -0.000057483 0.000183404 0.000141501 9 1 0.000097989 0.000181446 -0.000112682 10 6 -0.001868015 -0.001423932 0.001040997 11 6 -0.001791635 0.003455195 0.000395691 12 1 0.000252596 -0.000185856 -0.000195168 13 1 0.000054675 -0.000225297 -0.000135046 14 1 0.000072853 -0.000471787 -0.000355374 15 16 0.000930345 -0.001321287 -0.002709500 16 8 -0.000373524 0.000620910 0.001140917 17 8 0.003354373 0.000744341 0.000965634 18 1 -0.000502094 0.000533438 -0.000063609 19 1 0.000096097 -0.000270650 0.000718896 ------------------------------------------------------------------- Cartesian Forces: Max 0.003455195 RMS 0.001117885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003433535 RMS 0.000687329 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 Update second derivatives using D2CorX and points 23 26 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00816 0.01196 0.01539 0.01681 Eigenvalues --- 0.02031 0.02053 0.02100 0.02127 0.02135 Eigenvalues --- 0.02166 0.03946 0.04207 0.05188 0.06806 Eigenvalues --- 0.07149 0.09025 0.09387 0.11158 0.12330 Eigenvalues --- 0.12696 0.15494 0.16004 0.16007 0.16038 Eigenvalues --- 0.18730 0.20854 0.21996 0.22300 0.22745 Eigenvalues --- 0.23421 0.24934 0.28167 0.32509 0.33004 Eigenvalues --- 0.33230 0.34857 0.34884 0.34965 0.35049 Eigenvalues --- 0.35111 0.36264 0.40147 0.41351 0.43726 Eigenvalues --- 0.45441 0.45924 0.50047 0.56132 0.62934 Eigenvalues --- 1.01429 RFO step: Lambda=-2.21351214D-04 EMin= 4.24192386D-04 Quartic linear search produced a step of -0.01110. Iteration 1 RMS(Cart)= 0.02348456 RMS(Int)= 0.00029264 Iteration 2 RMS(Cart)= 0.00036238 RMS(Int)= 0.00005820 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 -0.00085 0.00002 -0.00247 -0.00244 2.63477 R2 2.64511 -0.00027 -0.00002 0.00117 0.00118 2.64629 R3 2.05756 -0.00007 0.00000 0.00015 0.00015 2.05771 R4 2.65595 -0.00004 -0.00003 0.00246 0.00242 2.65838 R5 2.05758 -0.00014 0.00000 -0.00029 -0.00029 2.05729 R6 2.65488 0.00208 0.00003 0.00003 -0.00001 2.65487 R7 2.81746 -0.00240 -0.00004 -0.00284 -0.00289 2.81457 R8 2.65471 0.00024 -0.00003 0.00182 0.00177 2.65649 R9 2.83619 0.00244 0.00001 0.00093 0.00090 2.83709 R10 2.63701 -0.00054 0.00002 -0.00238 -0.00234 2.63467 R11 2.06012 -0.00026 0.00000 -0.00047 -0.00047 2.05965 R12 2.05691 -0.00015 0.00000 0.00002 0.00002 2.05693 R13 2.09515 -0.00073 -0.00006 0.00441 0.00435 2.09950 R14 3.45745 0.00058 0.00004 -0.00171 -0.00166 3.45579 R15 2.08952 -0.00060 0.00001 -0.00187 -0.00186 2.08766 R16 2.10287 -0.00057 -0.00002 -0.00023 -0.00025 2.10262 R17 2.69227 0.00343 0.00005 0.00479 0.00486 2.69712 R18 2.10557 -0.00076 0.00000 -0.00318 -0.00318 2.10239 R19 2.75703 0.00111 -0.00004 0.00384 0.00381 2.76084 R20 3.17191 0.00107 0.00009 -0.00995 -0.00980 3.16211 A1 2.09312 0.00039 0.00001 0.00009 0.00010 2.09322 A2 2.09281 0.00002 -0.00002 0.00235 0.00233 2.09514 A3 2.09725 -0.00040 0.00001 -0.00245 -0.00244 2.09481 A4 2.10398 -0.00012 -0.00002 0.00074 0.00068 2.10466 A5 2.08770 0.00022 0.00000 0.00170 0.00172 2.08942 A6 2.09149 -0.00010 0.00003 -0.00244 -0.00239 2.08910 A7 2.08670 -0.00005 0.00002 -0.00108 -0.00103 2.08567 A8 2.09054 -0.00084 0.00007 -0.00373 -0.00352 2.08703 A9 2.10590 0.00089 -0.00008 0.00486 0.00459 2.11048 A10 2.08527 -0.00053 0.00000 -0.00026 -0.00024 2.08503 A11 2.15175 0.00011 -0.00013 0.00443 0.00406 2.15581 A12 2.04599 0.00043 0.00013 -0.00394 -0.00366 2.04232 A13 2.10625 -0.00008 -0.00001 0.00057 0.00052 2.10676 A14 2.09334 -0.00020 0.00001 -0.00231 -0.00228 2.09106 A15 2.08360 0.00028 0.00000 0.00175 0.00177 2.08536 A16 2.09096 0.00040 0.00001 0.00001 0.00002 2.09099 A17 2.09821 -0.00041 0.00001 -0.00220 -0.00219 2.09601 A18 2.09399 0.00001 -0.00002 0.00219 0.00217 2.09617 A19 1.93573 -0.00042 0.00005 -0.00150 -0.00140 1.93433 A20 1.91481 0.00036 -0.00015 0.01001 0.00973 1.92455 A21 1.95976 -0.00035 0.00001 -0.00148 -0.00145 1.95831 A22 1.88465 -0.00024 0.00011 -0.00827 -0.00817 1.87649 A23 1.85364 0.00020 0.00001 0.00016 0.00015 1.85379 A24 1.91300 0.00044 -0.00002 0.00039 0.00044 1.91344 A25 1.94062 0.00002 0.00008 -0.00187 -0.00175 1.93888 A26 2.03018 -0.00085 0.00006 -0.00162 -0.00178 2.02839 A27 1.93458 0.00040 -0.00008 0.00452 0.00450 1.93907 A28 1.84959 0.00055 -0.00020 -0.00007 -0.00022 1.84937 A29 1.90564 -0.00005 -0.00001 0.00217 0.00215 1.90779 A30 1.79450 -0.00005 0.00014 -0.00309 -0.00287 1.79163 A31 1.88305 -0.00031 -0.00004 -0.00209 -0.00212 1.88093 A32 1.66024 0.00131 0.00026 0.00721 0.00734 1.66758 A33 1.97014 -0.00107 0.00005 -0.01268 -0.01259 1.95754 A34 2.11434 -0.00052 0.00025 0.00387 0.00399 2.11833 D1 -0.00984 -0.00003 -0.00003 0.00425 0.00421 -0.00563 D2 3.12676 -0.00002 -0.00006 0.00610 0.00605 3.13281 D3 3.13578 0.00004 -0.00003 0.00449 0.00446 3.14024 D4 -0.01080 0.00004 -0.00006 0.00635 0.00629 -0.00451 D5 0.00310 0.00001 0.00004 -0.00520 -0.00517 -0.00207 D6 -3.13138 0.00001 0.00004 -0.00606 -0.00601 -3.13740 D7 3.14065 -0.00005 0.00004 -0.00543 -0.00540 3.13524 D8 0.00616 -0.00005 0.00004 -0.00629 -0.00625 -0.00008 D9 0.00492 -0.00001 -0.00002 0.00217 0.00218 0.00710 D10 3.13621 -0.00014 -0.00012 0.00859 0.00847 -3.13850 D11 -3.13167 -0.00002 0.00001 0.00031 0.00033 -3.13134 D12 -0.00038 -0.00015 -0.00009 0.00673 0.00662 0.00625 D13 0.00663 0.00005 0.00006 -0.00758 -0.00754 -0.00091 D14 -3.11401 -0.00051 0.00015 -0.02093 -0.02086 -3.13486 D15 -3.12457 0.00020 0.00016 -0.01400 -0.01387 -3.13844 D16 0.03798 -0.00036 0.00025 -0.02735 -0.02719 0.01079 D17 1.72811 -0.00014 0.00066 -0.01546 -0.01482 1.71329 D18 -2.47456 -0.00046 0.00073 -0.02026 -0.01962 -2.49418 D19 -0.34273 0.00012 0.00060 -0.01367 -0.01311 -0.35584 D20 -1.42390 -0.00028 0.00055 -0.00901 -0.00847 -1.43237 D21 0.65662 -0.00060 0.00063 -0.01380 -0.01327 0.64335 D22 2.78845 -0.00002 0.00050 -0.00721 -0.00676 2.78169 D23 -0.01342 -0.00007 -0.00006 0.00668 0.00664 -0.00678 D24 3.12522 -0.00009 -0.00005 0.00635 0.00630 3.13153 D25 3.10847 0.00046 -0.00014 0.01932 0.01919 3.12766 D26 -0.03607 0.00043 -0.00014 0.01899 0.01885 -0.01721 D27 -2.33475 0.00070 -0.00184 0.05671 0.05490 -2.27984 D28 -0.21586 0.00081 -0.00199 0.05386 0.05185 -0.16401 D29 1.82525 0.00048 -0.00183 0.05210 0.05025 1.87550 D30 0.82736 0.00016 -0.00175 0.04360 0.04186 0.86921 D31 2.94625 0.00028 -0.00191 0.04075 0.03880 2.98505 D32 -1.29583 -0.00006 -0.00174 0.03900 0.03720 -1.25862 D33 0.00857 0.00004 0.00001 -0.00027 -0.00027 0.00830 D34 -3.14012 0.00004 0.00000 0.00056 0.00056 -3.13956 D35 -3.13009 0.00007 0.00000 0.00006 0.00007 -3.13002 D36 0.00441 0.00007 0.00000 0.00090 0.00090 0.00531 D37 0.99550 -0.00016 0.00008 0.01521 0.01531 1.01082 D38 -1.02995 0.00055 -0.00007 0.02656 0.02653 -1.00342 D39 3.10715 -0.00060 0.00011 0.01426 0.01433 3.12147 D40 1.08169 0.00011 -0.00003 0.02561 0.02555 1.10724 D41 -1.16395 -0.00026 0.00018 0.01012 0.01029 -1.15367 D42 3.09378 0.00045 0.00003 0.02147 0.02151 3.11529 D43 -0.42736 0.00031 0.00273 -0.03665 -0.03391 -0.46127 D44 1.73910 0.00020 0.00272 -0.04026 -0.03757 1.70154 D45 -2.54460 0.00033 0.00269 -0.03917 -0.03647 -2.58106 D46 0.96760 -0.00094 -0.00169 -0.00059 -0.00236 0.96524 D47 -0.98503 -0.00095 -0.00179 0.00159 -0.00020 -0.98523 Item Value Threshold Converged? Maximum Force 0.003434 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.085581 0.001800 NO RMS Displacement 0.023472 0.001200 NO Predicted change in Energy=-1.133442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873753 -1.203256 0.114503 2 6 0 -1.579467 -1.606240 -0.211670 3 6 0 -0.542944 -0.661958 -0.325250 4 6 0 -0.817364 0.697133 -0.098751 5 6 0 -2.124085 1.092105 0.236827 6 6 0 -3.148184 0.151535 0.338599 7 1 0 1.025194 -0.979519 -1.763846 8 1 0 -3.669640 -1.941588 0.198858 9 1 0 -1.368346 -2.661355 -0.377086 10 6 0 0.830541 -1.116884 -0.678681 11 6 0 0.216811 1.780402 -0.203533 12 1 0 -2.341255 2.143825 0.422974 13 1 0 -4.156845 0.468558 0.597222 14 1 0 0.199575 2.438494 0.693474 15 16 0 2.076699 -0.136464 0.232423 16 8 0 1.808665 -0.291015 1.660257 17 8 0 1.569598 1.348868 -0.347779 18 1 0 0.980406 -2.191730 -0.472033 19 1 0 0.059332 2.397606 -1.115670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394259 0.000000 3 C 2.432911 1.406752 0.000000 4 C 2.808147 2.428802 1.404897 0.000000 5 C 2.417778 2.789054 2.427483 1.405751 0.000000 6 C 1.400354 2.419389 2.808869 2.433449 1.394205 7 H 4.333595 3.096174 2.151618 2.996451 4.267585 8 H 1.088892 2.156342 3.418826 3.897037 3.404919 9 H 2.152664 1.088671 2.163693 3.414747 3.877692 10 C 3.789247 2.503140 1.489407 2.518445 3.801001 11 C 4.307545 3.833539 2.560696 1.501322 2.479408 12 H 3.403184 3.878928 3.415579 2.165031 1.089922 13 H 2.162014 3.406166 3.897346 3.418883 2.156573 14 H 4.800302 4.510449 3.346929 2.166593 2.724094 15 S 5.065464 3.965477 2.729408 3.029878 4.376755 16 O 5.014636 4.088198 3.099984 3.311582 4.405190 17 O 5.144941 4.320626 2.916636 2.486838 3.748465 18 H 4.021896 2.638852 2.163872 3.422987 4.574267 19 H 4.804428 4.419691 3.216898 2.166640 2.881127 6 7 8 9 10 6 C 0.000000 7 H 4.807977 0.000000 8 H 2.161621 5.178731 0.000000 9 H 3.404759 3.237393 2.479059 0.000000 10 C 4.298139 1.111010 4.658524 2.703970 0.000000 11 C 3.777606 3.271884 5.396260 4.719327 2.999449 12 H 2.151156 5.086299 4.301794 4.967536 4.680402 13 H 1.088479 5.875806 2.490956 4.303645 5.386611 14 H 4.069841 4.289858 5.865201 5.441778 3.862854 15 S 5.233891 2.408629 6.023289 4.314500 1.828727 16 O 5.149076 3.579434 5.905244 4.456757 2.666349 17 O 4.915506 2.779030 6.210920 4.971345 2.595311 18 H 4.815940 1.772073 4.704848 2.397124 1.104742 19 H 4.177068 3.571834 5.870419 5.308188 3.624551 11 12 13 14 15 11 C 0.000000 12 H 2.658625 0.000000 13 H 4.635840 2.476540 0.000000 14 H 1.112657 2.572123 4.782082 0.000000 15 S 2.706218 4.975374 6.273452 3.219716 0.000000 16 O 3.209124 4.968013 6.106906 3.312712 1.460972 17 O 1.427257 4.064578 5.870275 2.036776 1.673319 18 H 4.053763 5.534574 5.883178 4.838086 2.433564 19 H 1.112535 2.862630 4.942810 1.815032 3.508366 16 17 18 19 16 O 0.000000 17 O 2.603570 0.000000 18 H 2.974120 3.591437 0.000000 19 H 4.242007 1.992589 4.724897 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 2.888015 -0.879089 -0.146055 2 6 0 1.663108 -1.432759 0.224097 3 6 0 0.528530 -0.617020 0.386118 4 6 0 0.633476 0.766167 0.163593 5 6 0 1.871299 1.313393 -0.216505 6 6 0 2.993566 0.499815 -0.366225 7 1 0 -0.935473 -1.124486 1.878979 8 1 0 3.760852 -1.518645 -0.267744 9 1 0 1.583142 -2.506294 0.386365 10 6 0 -0.767865 -1.231708 0.785931 11 6 0 -0.515339 1.720262 0.318173 12 1 0 1.956869 2.384387 -0.399749 13 1 0 3.947642 0.934277 -0.659087 14 1 0 -0.609478 2.381129 -0.571994 15 16 0 -2.153999 -0.398576 -0.067747 16 8 0 -1.924698 -0.512251 -1.506128 17 8 0 -1.801946 1.132463 0.508426 18 1 0 -0.799002 -2.315469 0.573921 19 1 0 -0.396153 2.346265 1.230121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0483079 0.7662721 0.6438741 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 344.1596136696 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001723 -0.001539 0.001024 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775853631352E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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 0.000288388 0.000248300 -0.000053223 2 6 0.000028518 -0.000172362 -0.000070126 3 6 0.001634995 -0.001170567 -0.000478128 4 6 -0.001801023 0.000220691 -0.000830105 5 6 -0.000454156 -0.000064033 0.000222253 6 6 0.000164874 -0.000273513 0.000078718 7 1 -0.000937714 -0.000209989 0.001331839 8 1 0.000046936 0.000062293 -0.000001719 9 1 -0.000003587 0.000024034 -0.000014049 10 6 -0.000573366 -0.000724930 -0.000567776 11 6 -0.000319127 0.001997103 0.000796845 12 1 0.000088050 -0.000074690 -0.000079082 13 1 0.000099296 -0.000065883 -0.000051228 14 1 -0.000043911 -0.000393824 -0.000336535 15 16 0.000140245 -0.002350392 0.000223800 16 8 0.000213182 0.000270554 0.000113120 17 8 0.001708297 0.002721899 -0.000592728 18 1 -0.000267449 0.000002128 0.000083015 19 1 -0.000012449 -0.000046819 0.000225110 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721899 RMS 0.000775191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002682634 RMS 0.000545023 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 26 27 DE= -1.56D-04 DEPred=-1.13D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.8977D-01 4.6029D-01 Trust test= 1.37D+00 RLast= 1.53D-01 DXMaxT set to 5.29D-01 ITU= 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00712 0.01206 0.01540 0.01670 Eigenvalues --- 0.02030 0.02054 0.02101 0.02133 0.02135 Eigenvalues --- 0.02167 0.03768 0.03936 0.05096 0.06786 Eigenvalues --- 0.07077 0.09276 0.09568 0.11411 0.12368 Eigenvalues --- 0.12744 0.15697 0.16002 0.16006 0.16037 Eigenvalues --- 0.18730 0.20878 0.22000 0.22408 0.22762 Eigenvalues --- 0.23709 0.24931 0.29092 0.32602 0.32896 Eigenvalues --- 0.33217 0.34832 0.34885 0.34967 0.35058 Eigenvalues --- 0.35194 0.38319 0.39545 0.41663 0.43752 Eigenvalues --- 0.43928 0.45757 0.47860 0.51171 0.56654 Eigenvalues --- 1.01322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-5.47562395D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69841 -0.69841 Iteration 1 RMS(Cart)= 0.05889389 RMS(Int)= 0.00253748 Iteration 2 RMS(Cart)= 0.00298833 RMS(Int)= 0.00068719 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00068718 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63477 -0.00037 -0.00170 -0.00038 -0.00190 2.63287 R2 2.64629 -0.00026 0.00082 0.00054 0.00165 2.64793 R3 2.05771 -0.00008 0.00010 -0.00021 -0.00011 2.05760 R4 2.65838 -0.00026 0.00169 0.00116 0.00275 2.66112 R5 2.05729 -0.00002 -0.00020 0.00005 -0.00016 2.05713 R6 2.65487 0.00144 -0.00001 0.00003 -0.00043 2.65444 R7 2.81457 -0.00160 -0.00202 -0.00092 -0.00250 2.81207 R8 2.65649 0.00013 0.00124 0.00093 0.00199 2.65848 R9 2.83709 0.00202 0.00063 0.00311 0.00312 2.84021 R10 2.63467 -0.00009 -0.00164 -0.00046 -0.00199 2.63268 R11 2.05965 -0.00010 -0.00033 -0.00024 -0.00057 2.05909 R12 2.05693 -0.00012 0.00001 -0.00028 -0.00027 2.05666 R13 2.09950 -0.00149 0.00304 -0.00307 -0.00002 2.09948 R14 3.45579 0.00056 -0.00116 -0.00194 -0.00262 3.45317 R15 2.08766 -0.00002 -0.00130 0.00134 0.00004 2.08770 R16 2.10262 -0.00050 -0.00018 -0.00122 -0.00140 2.10122 R17 2.69712 0.00182 0.00339 -0.00143 0.00151 2.69864 R18 2.10239 -0.00021 -0.00222 -0.00091 -0.00313 2.09926 R19 2.76084 0.00004 0.00266 0.00098 0.00364 2.76447 R20 3.16211 0.00268 -0.00684 0.00596 -0.00071 3.16140 A1 2.09322 0.00024 0.00007 -0.00010 0.00007 2.09329 A2 2.09514 -0.00011 0.00163 0.00043 0.00201 2.09716 A3 2.09481 -0.00013 -0.00170 -0.00033 -0.00208 2.09273 A4 2.10466 -0.00006 0.00047 0.00032 0.00049 2.10515 A5 2.08942 0.00004 0.00120 -0.00015 0.00120 2.09062 A6 2.08910 0.00003 -0.00167 -0.00016 -0.00168 2.08742 A7 2.08567 0.00005 -0.00072 -0.00043 -0.00108 2.08458 A8 2.08703 -0.00085 -0.00246 -0.00620 -0.00744 2.07959 A9 2.11048 0.00081 0.00320 0.00666 0.00850 2.11898 A10 2.08503 -0.00039 -0.00017 0.00004 0.00038 2.08541 A11 2.15581 0.00012 0.00284 0.00461 0.00494 2.16075 A12 2.04232 0.00028 -0.00256 -0.00458 -0.00537 2.03695 A13 2.10676 -0.00006 0.00036 0.00006 -0.00002 2.10674 A14 2.09106 -0.00005 -0.00159 -0.00064 -0.00201 2.08905 A15 2.08536 0.00011 0.00123 0.00058 0.00203 2.08739 A16 2.09099 0.00023 0.00002 0.00012 0.00017 2.09116 A17 2.09601 -0.00015 -0.00153 -0.00029 -0.00183 2.09418 A18 2.09617 -0.00008 0.00152 0.00017 0.00167 2.09784 A19 1.93433 -0.00053 -0.00098 -0.00952 -0.01037 1.92396 A20 1.92455 -0.00008 0.00680 0.01137 0.01749 1.94204 A21 1.95831 -0.00012 -0.00101 -0.00227 -0.00312 1.95518 A22 1.87649 0.00035 -0.00570 0.00124 -0.00450 1.87199 A23 1.85379 0.00009 0.00010 -0.00015 -0.00016 1.85363 A24 1.91344 0.00031 0.00031 -0.00101 -0.00026 1.91318 A25 1.93888 -0.00012 -0.00122 -0.00509 -0.00563 1.93325 A26 2.02839 -0.00032 -0.00124 -0.00450 -0.00929 2.01910 A27 1.93907 0.00018 0.00314 0.00384 0.00791 1.94699 A28 1.84937 0.00039 -0.00015 0.01136 0.01234 1.86171 A29 1.90779 0.00000 0.00150 0.00064 0.00194 1.90973 A30 1.79163 -0.00011 -0.00201 -0.00575 -0.00664 1.78499 A31 1.88093 0.00002 -0.00148 0.00395 0.00231 1.88324 A32 1.66758 0.00101 0.00513 -0.00545 -0.00190 1.66568 A33 1.95754 -0.00040 -0.00880 -0.00500 -0.01345 1.94409 A34 2.11833 -0.00102 0.00278 -0.01942 -0.01967 2.09866 D1 -0.00563 -0.00005 0.00294 0.00162 0.00453 -0.00110 D2 3.13281 -0.00007 0.00422 0.00245 0.00668 3.13948 D3 3.14024 0.00000 0.00311 0.00136 0.00444 -3.13850 D4 -0.00451 -0.00002 0.00440 0.00218 0.00659 0.00208 D5 -0.00207 0.00004 -0.00361 -0.00028 -0.00392 -0.00600 D6 -3.13740 0.00004 -0.00420 -0.00134 -0.00554 3.14025 D7 3.13524 -0.00001 -0.00377 -0.00002 -0.00382 3.13142 D8 -0.00008 -0.00001 -0.00436 -0.00108 -0.00544 -0.00552 D9 0.00710 -0.00002 0.00152 -0.00198 -0.00037 0.00673 D10 -3.13850 -0.00014 0.00591 0.00644 0.01233 -3.12617 D11 -3.13134 0.00000 0.00023 -0.00281 -0.00251 -3.13386 D12 0.00625 -0.00012 0.00463 0.00561 0.01019 0.01643 D13 -0.00091 0.00009 -0.00527 0.00101 -0.00435 -0.00526 D14 -3.13486 -0.00028 -0.01457 -0.01086 -0.02580 3.12253 D15 -3.13844 0.00021 -0.00969 -0.00750 -0.01731 3.12744 D16 0.01079 -0.00016 -0.01899 -0.01937 -0.03875 -0.02796 D17 1.71329 -0.00027 -0.01035 -0.05130 -0.06168 1.65161 D18 -2.49418 -0.00021 -0.01370 -0.04852 -0.06277 -2.55694 D19 -0.35584 0.00005 -0.00915 -0.04323 -0.05259 -0.40843 D20 -1.43237 -0.00039 -0.00591 -0.04278 -0.04874 -1.48111 D21 0.64335 -0.00033 -0.00927 -0.03999 -0.04983 0.59352 D22 2.78169 -0.00007 -0.00472 -0.03470 -0.03966 2.74203 D23 -0.00678 -0.00010 0.00464 0.00031 0.00498 -0.00180 D24 3.13153 -0.00010 0.00440 0.00112 0.00552 3.13705 D25 3.12766 0.00025 0.01340 0.01146 0.02498 -3.13055 D26 -0.01721 0.00025 0.01317 0.01227 0.02552 0.00830 D27 -2.27984 0.00042 0.03835 0.10181 0.14072 -2.13913 D28 -0.16401 0.00061 0.03621 0.10958 0.14579 -0.01822 D29 1.87550 0.00038 0.03510 0.10186 0.13667 2.01217 D30 0.86921 0.00006 0.02923 0.09019 0.11979 0.98901 D31 2.98505 0.00025 0.02710 0.09796 0.12487 3.10992 D32 -1.25862 0.00002 0.02598 0.09024 0.11575 -1.14288 D33 0.00830 0.00003 -0.00019 -0.00068 -0.00084 0.00746 D34 -3.13956 0.00003 0.00039 0.00038 0.00076 -3.13879 D35 -3.13002 0.00003 0.00005 -0.00148 -0.00137 -3.13139 D36 0.00531 0.00003 0.00063 -0.00042 0.00023 0.00554 D37 1.01082 0.00015 0.01069 0.01321 0.02397 1.03479 D38 -1.00342 0.00017 0.01853 0.01977 0.03868 -0.96474 D39 3.12147 -0.00032 0.01001 0.00907 0.01881 3.14028 D40 1.10724 -0.00030 0.01784 0.01564 0.03351 1.14075 D41 -1.15367 0.00013 0.00718 0.00905 0.01606 -1.13760 D42 3.11529 0.00015 0.01502 0.01561 0.03077 -3.13713 D43 -0.46127 0.00020 -0.02368 -0.13044 -0.15357 -0.61484 D44 1.70154 0.00013 -0.02624 -0.13118 -0.15756 1.54398 D45 -2.58106 0.00024 -0.02547 -0.12858 -0.15356 -2.73462 D46 0.96524 -0.00041 -0.00165 0.06700 0.06432 1.02955 D47 -0.98523 -0.00081 -0.00014 0.06653 0.06617 -0.91906 Item Value Threshold Converged? Maximum Force 0.002683 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.217957 0.001800 NO RMS Displacement 0.058792 0.001200 NO Predicted change in Energy=-1.023638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881148 -1.202832 0.100951 2 6 0 -1.583836 -1.608996 -0.204280 3 6 0 -0.543430 -0.665987 -0.310746 4 6 0 -0.820475 0.694592 -0.098242 5 6 0 -2.133511 1.093772 0.211105 6 6 0 -3.158668 0.155215 0.306198 7 1 0 0.993586 -1.052850 -1.753057 8 1 0 -3.679385 -1.938652 0.184278 9 1 0 -1.370641 -2.664892 -0.361301 10 6 0 0.826007 -1.133572 -0.657742 11 6 0 0.217698 1.779423 -0.163580 12 1 0 -2.351394 2.147815 0.380799 13 1 0 -4.172010 0.473544 0.543437 14 1 0 0.257980 2.344708 0.793076 15 16 0 2.102068 -0.114676 0.162434 16 8 0 1.893123 -0.209525 1.607222 17 8 0 1.549971 1.345404 -0.439305 18 1 0 0.978364 -2.197007 -0.400073 19 1 0 0.020638 2.483034 -1.000332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393253 0.000000 3 C 2.433644 1.408206 0.000000 4 C 2.808250 2.429091 1.404667 0.000000 5 C 2.417744 2.789202 2.428465 1.406807 0.000000 6 C 1.401226 2.419324 2.809709 2.433444 1.393154 7 H 4.298070 3.057958 2.142974 3.013766 4.271376 8 H 1.088833 2.156613 3.420371 3.897071 3.403827 9 H 2.152424 1.088588 2.163898 3.414384 3.877780 10 C 3.784628 2.497798 1.488085 2.523118 3.804563 11 C 4.308906 3.837781 2.565347 1.502973 2.477638 12 H 3.403790 3.878801 3.415326 2.164497 1.089622 13 H 2.161563 3.405099 3.898045 3.419562 2.156526 14 H 4.787295 4.474235 3.305293 2.163421 2.760934 15 S 5.101010 3.994166 2.743447 3.043702 4.404866 16 O 5.103839 4.162847 3.134286 3.330112 4.456625 17 O 5.140058 4.313289 2.905951 2.481712 3.748919 18 H 4.016870 2.636088 2.160522 3.418811 4.570179 19 H 4.818588 4.466849 3.272619 2.172501 2.835134 6 7 8 9 10 6 C 0.000000 7 H 4.789694 0.000000 8 H 2.161085 5.135618 0.000000 9 H 3.405231 3.182018 2.481004 0.000000 10 C 4.297416 1.110997 4.653569 2.694083 0.000000 11 C 3.776055 3.339192 5.397438 4.723754 3.016583 12 H 2.151212 5.097694 4.301325 4.967368 4.684223 13 H 1.088337 5.855522 2.488044 4.303022 5.385705 14 H 4.087103 4.308979 5.849841 5.392688 3.811293 15 S 5.269616 2.403749 6.062389 4.340232 1.827340 16 O 5.229368 3.579363 6.005622 4.533880 2.668832 17 O 4.913615 2.790542 6.206452 4.961707 2.591748 18 H 4.811112 1.771975 4.701366 2.395463 1.104763 19 H 4.151355 3.743754 5.885981 5.370769 3.720997 11 12 13 14 15 11 C 0.000000 12 H 2.651848 0.000000 13 H 4.634084 2.478766 0.000000 14 H 1.111917 2.649069 4.815431 0.000000 15 S 2.691606 4.999987 6.313099 3.137983 0.000000 16 O 3.146220 5.007703 6.195487 3.140164 1.462897 17 O 1.428058 4.066582 5.870860 2.046122 1.672941 18 H 4.055433 5.529424 5.877789 4.750761 2.432124 19 H 1.110880 2.765218 4.898936 1.814325 3.525970 16 17 18 19 16 O 0.000000 17 O 2.593035 0.000000 18 H 2.969192 3.588446 0.000000 19 H 4.189917 1.986910 4.814595 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 2.907261 -0.873252 -0.149131 2 6 0 1.679016 -1.438604 0.186942 3 6 0 0.536610 -0.630441 0.344509 4 6 0 0.640608 0.757065 0.151896 5 6 0 1.885161 1.317459 -0.188913 6 6 0 3.012272 0.511676 -0.334559 7 1 0 -0.894610 -1.224855 1.824583 8 1 0 3.785186 -1.505493 -0.271918 9 1 0 1.599845 -2.515045 0.328475 10 6 0 -0.754429 -1.266191 0.723241 11 6 0 -0.518015 1.706950 0.271233 12 1 0 1.968792 2.392842 -0.343292 13 1 0 3.971575 0.954320 -0.595867 14 1 0 -0.657369 2.279267 -0.671844 15 16 0 -2.170087 -0.395601 -0.036467 16 8 0 -1.998586 -0.440050 -1.488596 17 8 0 -1.778556 1.110217 0.578307 18 1 0 -0.785888 -2.335747 0.448359 19 1 0 -0.379915 2.415019 1.115994 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0788843 0.7581230 0.6365481 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 343.9803316961 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.009153 -0.003217 0.000503 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777364978699E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-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 -0.000096720 0.000657407 0.000146973 2 6 0.000427214 0.000265139 -0.000242665 3 6 0.000133479 -0.000347495 -0.000047552 4 6 -0.001679741 0.000294784 -0.000198891 5 6 0.000275176 -0.000171435 -0.000049591 6 6 -0.000099677 -0.000812349 -0.000035203 7 1 -0.000503724 -0.000294471 0.000801250 8 1 0.000105235 -0.000052977 -0.000117767 9 1 -0.000082353 -0.000048151 0.000103779 10 6 0.000508105 -0.000955339 -0.000831758 11 6 0.000361962 0.000496971 0.000567542 12 1 -0.000064675 0.000018587 0.000030186 13 1 0.000067418 0.000060035 0.000039000 14 1 -0.000025738 -0.000107220 -0.000062010 15 16 0.000145927 -0.003678016 0.001613169 16 8 0.000373793 0.000110655 -0.000637518 17 8 0.000513132 0.004520328 -0.001155861 18 1 -0.000051226 -0.000173378 0.000288863 19 1 -0.000307588 0.000216928 -0.000211949 ------------------------------------------------------------------- Cartesian Forces: Max 0.004520328 RMS 0.000911057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004150757 RMS 0.000550013 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 25 27 28 DE= -1.51D-04 DEPred=-1.02D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 8.8977D-01 1.3789D+00 Trust test= 1.48D+00 RLast= 4.60D-01 DXMaxT set to 8.90D-01 ITU= 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00774 0.01280 0.01541 0.01661 Eigenvalues --- 0.02034 0.02054 0.02102 0.02135 0.02137 Eigenvalues --- 0.02169 0.03740 0.03958 0.05138 0.06771 Eigenvalues --- 0.07057 0.09267 0.09685 0.11290 0.12325 Eigenvalues --- 0.12593 0.15793 0.16002 0.16006 0.16038 Eigenvalues --- 0.18652 0.20541 0.22000 0.22008 0.22760 Eigenvalues --- 0.23774 0.24907 0.28866 0.32739 0.32830 Eigenvalues --- 0.33208 0.34792 0.34882 0.34968 0.35063 Eigenvalues --- 0.35153 0.37632 0.39312 0.42364 0.42784 Eigenvalues --- 0.43828 0.45884 0.47223 0.53096 0.58599 Eigenvalues --- 1.01659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-5.58628500D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48446 -0.39717 -0.08729 Iteration 1 RMS(Cart)= 0.04754363 RMS(Int)= 0.00162164 Iteration 2 RMS(Cart)= 0.00181748 RMS(Int)= 0.00069697 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00069697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 -0.00013 -0.00113 0.00021 -0.00074 2.63213 R2 2.64793 -0.00065 0.00090 -0.00131 -0.00010 2.64783 R3 2.05760 -0.00005 -0.00004 -0.00014 -0.00018 2.05742 R4 2.66112 -0.00047 0.00154 -0.00064 0.00079 2.66192 R5 2.05713 0.00002 -0.00010 -0.00006 -0.00016 2.05698 R6 2.65444 0.00105 -0.00021 0.00094 0.00025 2.65468 R7 2.81207 0.00004 -0.00146 0.00023 -0.00079 2.81128 R8 2.65848 -0.00013 0.00112 -0.00036 0.00058 2.65906 R9 2.84021 0.00151 0.00159 0.00283 0.00381 2.84401 R10 2.63268 0.00018 -0.00117 0.00052 -0.00053 2.63215 R11 2.05909 0.00004 -0.00032 0.00000 -0.00032 2.05877 R12 2.05666 -0.00004 -0.00013 -0.00014 -0.00027 2.05639 R13 2.09948 -0.00089 0.00037 -0.00338 -0.00301 2.09647 R14 3.45317 0.00028 -0.00141 -0.00215 -0.00305 3.45012 R15 2.08770 0.00023 -0.00014 0.00159 0.00144 2.08914 R16 2.10122 -0.00011 -0.00070 -0.00076 -0.00146 2.09976 R17 2.69864 0.00100 0.00116 0.00014 0.00085 2.69949 R18 2.09926 0.00035 -0.00179 0.00043 -0.00136 2.09790 R19 2.76447 -0.00069 0.00209 -0.00056 0.00154 2.76601 R20 3.16140 0.00415 -0.00120 0.01181 0.01076 3.17216 A1 2.09329 0.00013 0.00004 0.00007 0.00022 2.09352 A2 2.09716 -0.00020 0.00118 -0.00078 0.00034 2.09750 A3 2.09273 0.00007 -0.00122 0.00071 -0.00057 2.09216 A4 2.10515 0.00015 0.00030 0.00046 0.00044 2.10559 A5 2.09062 -0.00019 0.00073 -0.00107 -0.00018 2.09044 A6 2.08742 0.00004 -0.00102 0.00061 -0.00026 2.08716 A7 2.08458 -0.00010 -0.00062 -0.00042 -0.00095 2.08363 A8 2.07959 -0.00075 -0.00391 -0.00445 -0.00707 2.07251 A9 2.11898 0.00084 0.00452 0.00485 0.00791 2.12690 A10 2.08541 -0.00032 0.00016 -0.00025 0.00044 2.08585 A11 2.16075 0.00011 0.00275 0.00034 0.00049 2.16124 A12 2.03695 0.00021 -0.00292 -0.00012 -0.00119 2.03576 A13 2.10674 0.00009 0.00004 0.00029 -0.00014 2.10661 A14 2.08905 0.00002 -0.00117 0.00022 -0.00072 2.08833 A15 2.08739 -0.00011 0.00114 -0.00051 0.00086 2.08825 A16 2.09116 0.00004 0.00008 -0.00014 -0.00002 2.09114 A17 2.09418 0.00006 -0.00108 0.00071 -0.00039 2.09380 A18 2.09784 -0.00010 0.00100 -0.00057 0.00041 2.09824 A19 1.92396 -0.00019 -0.00514 -0.00407 -0.00904 1.91493 A20 1.94204 -0.00053 0.00932 0.00563 0.01407 1.95611 A21 1.95518 0.00015 -0.00164 -0.00348 -0.00491 1.95028 A22 1.87199 0.00044 -0.00289 0.00479 0.00195 1.87394 A23 1.85363 -0.00002 -0.00006 0.00073 0.00052 1.85416 A24 1.91318 0.00019 -0.00009 -0.00350 -0.00308 1.91011 A25 1.93325 -0.00024 -0.00288 -0.00291 -0.00515 1.92810 A26 2.01910 0.00007 -0.00466 0.00211 -0.00613 2.01297 A27 1.94699 -0.00002 0.00423 -0.00094 0.00429 1.95127 A28 1.86171 0.00022 0.00596 0.00139 0.00851 1.87022 A29 1.90973 0.00005 0.00113 0.00001 0.00092 1.91065 A30 1.78499 -0.00004 -0.00347 0.00066 -0.00170 1.78329 A31 1.88324 0.00004 0.00094 0.00110 0.00183 1.88507 A32 1.66568 0.00090 -0.00028 0.00683 0.00492 1.67060 A33 1.94409 -0.00027 -0.00761 -0.00703 -0.01426 1.92984 A34 2.09866 -0.00122 -0.00918 -0.00826 -0.02026 2.07839 D1 -0.00110 -0.00006 0.00256 -0.00006 0.00246 0.00136 D2 3.13948 -0.00013 0.00376 -0.00119 0.00256 -3.14114 D3 -3.13850 -0.00002 0.00254 -0.00039 0.00213 -3.13637 D4 0.00208 -0.00009 0.00374 -0.00151 0.00223 0.00431 D5 -0.00600 0.00006 -0.00235 0.00096 -0.00141 -0.00740 D6 3.14025 0.00007 -0.00321 0.00110 -0.00209 3.13816 D7 3.13142 0.00002 -0.00232 0.00128 -0.00108 3.13034 D8 -0.00552 0.00003 -0.00318 0.00141 -0.00176 -0.00728 D9 0.00673 -0.00002 0.00001 -0.00110 -0.00100 0.00573 D10 -3.12617 -0.00016 0.00671 0.00171 0.00836 -3.11781 D11 -3.13386 0.00004 -0.00119 0.00003 -0.00110 -3.13496 D12 0.01643 -0.00009 0.00551 0.00283 0.00826 0.02470 D13 -0.00526 0.00011 -0.00277 0.00135 -0.00148 -0.00674 D14 3.12253 -0.00012 -0.01432 -0.00191 -0.01648 3.10605 D15 3.12744 0.00024 -0.00960 -0.00157 -0.01123 3.11621 D16 -0.02796 0.00002 -0.02115 -0.00483 -0.02623 -0.05419 D17 1.65161 -0.00014 -0.03117 -0.03051 -0.06164 1.58997 D18 -2.55694 -0.00005 -0.03212 -0.02361 -0.05618 -2.61312 D19 -0.40843 -0.00009 -0.02662 -0.02656 -0.05341 -0.46184 D20 -1.48111 -0.00028 -0.02435 -0.02762 -0.05198 -1.53309 D21 0.59352 -0.00019 -0.02530 -0.02072 -0.04652 0.54700 D22 2.74203 -0.00022 -0.01980 -0.02367 -0.04375 2.69828 D23 -0.00180 -0.00012 0.00299 -0.00046 0.00254 0.00074 D24 3.13705 -0.00010 0.00323 -0.00035 0.00285 3.13990 D25 -3.13055 0.00010 0.01378 0.00257 0.01647 -3.11408 D26 0.00830 0.00011 0.01401 0.00267 0.01678 0.02509 D27 -2.13913 0.00030 0.07296 0.03118 0.10471 -2.03442 D28 -0.01822 0.00045 0.07516 0.03227 0.10744 0.08923 D29 2.01217 0.00043 0.07060 0.03387 0.10419 2.11637 D30 0.98901 0.00008 0.06169 0.02800 0.09012 1.07912 D31 3.10992 0.00023 0.06388 0.02909 0.09285 -3.08042 D32 -1.14288 0.00020 0.05932 0.03070 0.08960 -1.05328 D33 0.00746 0.00003 -0.00043 -0.00070 -0.00109 0.00637 D34 -3.13879 0.00002 0.00042 -0.00083 -0.00041 -3.13921 D35 -3.13139 0.00002 -0.00066 -0.00081 -0.00141 -3.13279 D36 0.00554 0.00001 0.00019 -0.00094 -0.00072 0.00482 D37 1.03479 0.00021 0.01295 0.01498 0.02791 1.06269 D38 -0.96474 0.00014 0.02105 0.01958 0.04089 -0.92385 D39 3.14028 -0.00005 0.01036 0.01636 0.02645 -3.11646 D40 1.14075 -0.00013 0.01847 0.02096 0.03944 1.18019 D41 -1.13760 0.00025 0.00868 0.01801 0.02655 -1.11105 D42 -3.13713 0.00018 0.01678 0.02261 0.03954 -3.09759 D43 -0.61484 0.00042 -0.07736 -0.02560 -0.10229 -0.71713 D44 1.54398 0.00033 -0.07961 -0.02688 -0.10658 1.43740 D45 -2.73462 0.00044 -0.07758 -0.02606 -0.10305 -2.83768 D46 1.02955 -0.00021 0.03095 0.00183 0.03161 1.06116 D47 -0.91906 -0.00059 0.03204 -0.00071 0.03104 -0.88802 Item Value Threshold Converged? Maximum Force 0.004151 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.180382 0.001800 NO RMS Displacement 0.047437 0.001200 NO Predicted change in Energy=-9.090666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887339 -1.201515 0.086545 2 6 0 -1.587077 -1.609301 -0.201728 3 6 0 -0.544228 -0.667389 -0.299183 4 6 0 -0.823960 0.694160 -0.095733 5 6 0 -2.141232 1.095410 0.193682 6 6 0 -3.167352 0.157562 0.280928 7 1 0 0.964873 -1.121771 -1.739219 8 1 0 -3.686733 -1.936483 0.164908 9 1 0 -1.372851 -2.665797 -0.352616 10 6 0 0.822685 -1.145991 -0.639233 11 6 0 0.219167 1.778388 -0.132099 12 1 0 -2.360479 2.150548 0.353443 13 1 0 -4.183698 0.476768 0.502994 14 1 0 0.303894 2.269617 0.860956 15 16 0 2.120874 -0.097410 0.101350 16 8 0 1.967437 -0.147109 1.556147 17 8 0 1.530779 1.352478 -0.504803 18 1 0 0.977444 -2.196227 -0.330619 19 1 0 -0.007267 2.542583 -0.904878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392864 0.000000 3 C 2.433977 1.408627 0.000000 4 C 2.807907 2.428892 1.404798 0.000000 5 C 2.417441 2.789068 2.429155 1.407113 0.000000 6 C 1.401172 2.419097 2.810311 2.433371 1.392873 7 H 4.263720 3.018942 2.134843 3.032916 4.277836 8 H 1.088738 2.156392 3.420719 3.896625 3.403202 9 H 2.151896 1.088505 2.164049 3.414174 3.877568 10 C 3.780756 2.492593 1.487665 2.528436 3.808205 11 C 4.310221 3.839766 2.567589 1.504987 2.478724 12 H 3.403696 3.878509 3.415473 2.164189 1.089454 13 H 2.161160 3.404520 3.898503 3.419586 2.156400 14 H 4.778330 4.444218 3.269746 2.160873 2.793323 15 S 5.128495 4.015790 2.754646 3.055728 4.426838 16 O 5.180768 4.226429 3.165660 3.350872 4.503479 17 O 5.137348 4.311034 2.903067 2.479016 3.746682 18 H 4.012484 2.633983 2.157272 3.413879 4.564637 19 H 4.826594 4.497595 3.310455 2.176780 2.802668 6 7 8 9 10 6 C 0.000000 7 H 4.774198 0.000000 8 H 2.160612 5.091846 0.000000 9 H 3.404845 3.125962 2.480682 0.000000 10 C 4.297248 1.109403 4.648265 2.685579 0.000000 11 C 3.777059 3.398505 5.398568 4.725878 3.028764 12 H 2.151347 5.113245 4.300967 4.967002 4.688828 13 H 1.088194 5.838718 2.486977 4.302168 5.385341 14 H 4.104480 4.324271 5.839595 5.351873 3.766443 15 S 5.297414 2.402779 6.092170 4.359909 1.825727 16 O 5.299535 3.579740 6.091556 4.598335 2.669816 17 O 4.910971 2.822400 6.203887 4.959915 2.600349 18 H 4.805585 1.771657 4.697613 2.396845 1.105526 19 H 4.132868 3.881839 5.894485 5.412674 3.790115 11 12 13 14 15 11 C 0.000000 12 H 2.651194 0.000000 13 H 4.634952 2.479523 0.000000 14 H 1.111144 2.714891 4.845713 0.000000 15 S 2.681345 5.019900 6.343393 3.079162 0.000000 16 O 3.100671 5.045452 6.271748 3.015167 1.463710 17 O 1.428508 4.063914 5.868371 2.052240 1.678633 18 H 4.051168 5.523055 5.871729 4.670898 2.428799 19 H 1.110160 2.697160 4.867471 1.813698 3.537096 16 17 18 19 16 O 0.000000 17 O 2.585913 0.000000 18 H 2.956156 3.595807 0.000000 19 H 4.146148 1.985446 4.873988 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 2.923180 -0.867844 -0.148506 2 6 0 1.691918 -1.441555 0.159583 3 6 0 0.543735 -0.639534 0.310141 4 6 0 0.647134 0.751057 0.139785 5 6 0 1.896044 1.320432 -0.170054 6 6 0 3.027417 0.520096 -0.309881 7 1 0 -0.856655 -1.315355 1.772923 8 1 0 3.804817 -1.495378 -0.267952 9 1 0 1.614299 -2.520053 0.284727 10 6 0 -0.743433 -1.293124 0.669536 11 6 0 -0.520637 1.695792 0.233467 12 1 0 1.978563 2.398438 -0.304228 13 1 0 3.989865 0.968909 -0.547425 14 1 0 -0.693246 2.198290 -0.742414 15 16 0 -2.181563 -0.395298 -0.007937 16 8 0 -2.063972 -0.387725 -1.466897 17 8 0 -1.758552 1.100498 0.625675 18 1 0 -0.775711 -2.346082 0.334236 19 1 0 -0.368887 2.461889 1.022468 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1023463 0.7515334 0.6301804 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 343.7699107186 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006559 -0.002768 0.000334 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778669291705E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 -0.000329894 0.000621196 0.000216611 2 6 0.000416449 0.000365001 -0.000222094 3 6 -0.000778545 0.000395310 0.000197344 4 6 -0.000892881 0.000494427 0.000178098 5 6 0.000760381 -0.000235490 -0.000213091 6 6 -0.000216300 -0.000788746 -0.000065235 7 1 0.000169051 -0.000258248 -0.000192244 8 1 0.000069714 -0.000125224 -0.000145124 9 1 -0.000099099 -0.000112725 0.000110124 10 6 0.000828193 -0.000939614 -0.000157397 11 6 0.000300140 -0.000577103 0.000060346 12 1 -0.000119541 0.000072656 0.000084202 13 1 -0.000008699 0.000119576 0.000068390 14 1 0.000046971 0.000196349 0.000278153 15 16 0.000047980 -0.002579627 0.001379177 16 8 0.000291512 -0.000141293 -0.000743821 17 8 -0.000287691 0.003405820 -0.000810280 18 1 0.000143477 -0.000153860 0.000300180 19 1 -0.000341219 0.000241595 -0.000323336 ------------------------------------------------------------------- Cartesian Forces: Max 0.003405820 RMS 0.000706945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003073041 RMS 0.000402001 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 28 29 DE= -1.30D-04 DEPred=-9.09D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 1.4964D+00 1.0363D+00 Trust test= 1.43D+00 RLast= 3.45D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00711 0.01313 0.01544 0.01655 Eigenvalues --- 0.02035 0.02055 0.02100 0.02127 0.02135 Eigenvalues --- 0.02169 0.03795 0.04021 0.05158 0.06742 Eigenvalues --- 0.06999 0.09309 0.09792 0.11246 0.12062 Eigenvalues --- 0.12490 0.15604 0.16001 0.16006 0.16039 Eigenvalues --- 0.18492 0.19842 0.21749 0.21999 0.22670 Eigenvalues --- 0.22836 0.24674 0.28828 0.30932 0.32862 Eigenvalues --- 0.33111 0.33292 0.34870 0.34922 0.34974 Eigenvalues --- 0.35072 0.35401 0.39572 0.41104 0.43244 Eigenvalues --- 0.43869 0.45863 0.47259 0.53785 0.60478 Eigenvalues --- 1.01696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda=-3.52822463D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.46717 -2.75240 1.63020 -0.34497 Iteration 1 RMS(Cart)= 0.01558209 RMS(Int)= 0.00128432 Iteration 2 RMS(Cart)= 0.00019159 RMS(Int)= 0.00127316 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00127316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63213 0.00012 0.00052 0.00046 0.00065 2.63278 R2 2.64783 -0.00059 -0.00186 0.00024 -0.00214 2.64570 R3 2.05742 0.00002 -0.00007 0.00017 0.00010 2.05752 R4 2.66192 -0.00025 -0.00153 0.00071 -0.00065 2.66127 R5 2.05698 0.00007 -0.00013 0.00040 0.00027 2.05725 R6 2.65468 0.00052 0.00092 0.00033 0.00195 2.65664 R7 2.81128 0.00113 0.00105 0.00019 0.00021 2.81148 R8 2.65906 -0.00037 -0.00110 -0.00051 -0.00128 2.65778 R9 2.84401 0.00043 0.00188 -0.00097 0.00214 2.84615 R10 2.63215 0.00032 0.00096 0.00042 0.00120 2.63335 R11 2.05877 0.00011 0.00010 0.00015 0.00025 2.05902 R12 2.05639 0.00006 -0.00004 0.00008 0.00004 2.05642 R13 2.09647 0.00021 -0.00288 0.00113 -0.00176 2.09471 R14 3.45012 -0.00006 -0.00167 0.00080 -0.00193 3.44819 R15 2.08914 0.00025 0.00142 0.00026 0.00169 2.09083 R16 2.09976 0.00034 -0.00043 0.00092 0.00049 2.10025 R17 2.69949 0.00024 0.00098 -0.00047 0.00157 2.70106 R18 2.09790 0.00046 0.00093 -0.00016 0.00077 2.09867 R19 2.76601 -0.00077 -0.00111 -0.00032 -0.00143 2.76458 R20 3.17216 0.00307 0.01332 -0.00002 0.01320 3.18535 A1 2.09352 -0.00002 0.00027 -0.00031 -0.00025 2.09327 A2 2.09750 -0.00016 -0.00128 -0.00028 -0.00145 2.09605 A3 2.09216 0.00018 0.00100 0.00059 0.00170 2.09386 A4 2.10559 0.00021 0.00025 0.00025 0.00098 2.10657 A5 2.09044 -0.00025 -0.00121 -0.00051 -0.00196 2.08848 A6 2.08716 0.00004 0.00096 0.00026 0.00098 2.08813 A7 2.08363 -0.00016 -0.00036 -0.00024 -0.00061 2.08302 A8 2.07251 -0.00034 -0.00203 -0.00168 -0.00573 2.06679 A9 2.12690 0.00050 0.00227 0.00191 0.00633 2.13323 A10 2.08585 -0.00018 0.00008 -0.00005 -0.00098 2.08487 A11 2.16124 0.00014 -0.00423 0.00029 0.00061 2.16185 A12 2.03576 0.00004 0.00389 -0.00026 0.00037 2.03614 A13 2.10661 0.00022 0.00000 0.00046 0.00126 2.10787 A14 2.08833 0.00001 0.00074 -0.00009 0.00025 2.08857 A15 2.08825 -0.00022 -0.00074 -0.00037 -0.00151 2.08674 A16 2.09114 -0.00007 -0.00024 -0.00010 -0.00039 2.09075 A17 2.09380 0.00015 0.00103 0.00043 0.00149 2.09529 A18 2.09824 -0.00008 -0.00080 -0.00033 -0.00110 2.09714 A19 1.91493 0.00020 -0.00042 0.00054 -0.00012 1.91480 A20 1.95611 -0.00063 0.00152 0.00308 0.00559 1.96169 A21 1.95028 0.00034 -0.00368 0.00029 -0.00359 1.94668 A22 1.87394 0.00016 0.00583 -0.00167 0.00416 1.87810 A23 1.85416 -0.00009 0.00102 -0.00086 0.00034 1.85450 A24 1.91011 0.00005 -0.00403 -0.00168 -0.00635 1.90375 A25 1.92810 -0.00012 -0.00092 0.00151 -0.00068 1.92742 A26 2.01297 0.00019 0.00233 -0.00172 0.00738 2.02035 A27 1.95127 -0.00014 -0.00233 -0.00032 -0.00450 1.94677 A28 1.87022 0.00006 -0.00344 0.00213 -0.00348 1.86675 A29 1.91065 0.00004 -0.00040 -0.00009 -0.00009 1.91056 A30 1.78329 -0.00001 0.00504 -0.00160 0.00132 1.78461 A31 1.88507 -0.00004 -0.00102 -0.00171 -0.00228 1.88279 A32 1.67060 0.00057 0.01219 0.00136 0.01635 1.68695 A33 1.92984 -0.00010 -0.00798 0.00581 -0.00285 1.92698 A34 2.07839 -0.00075 -0.00307 -0.00055 0.00216 2.08055 D1 0.00136 -0.00005 -0.00076 -0.00080 -0.00151 -0.00015 D2 -3.14114 -0.00010 -0.00274 0.00016 -0.00257 3.13947 D3 -3.13637 -0.00004 -0.00105 -0.00127 -0.00227 -3.13864 D4 0.00431 -0.00009 -0.00303 -0.00030 -0.00333 0.00098 D5 -0.00740 0.00005 0.00119 0.00073 0.00196 -0.00544 D6 3.13816 0.00006 0.00197 -0.00046 0.00149 3.13965 D7 3.13034 0.00003 0.00147 0.00119 0.00271 3.13305 D8 -0.00728 0.00005 0.00225 0.00000 0.00224 -0.00504 D9 0.00573 -0.00001 -0.00025 0.00016 -0.00022 0.00551 D10 -3.11781 -0.00010 -0.00066 0.00079 0.00015 -3.11765 D11 -3.13496 0.00004 0.00173 -0.00081 0.00085 -3.13411 D12 0.02470 -0.00005 0.00132 -0.00017 0.00122 0.02591 D13 -0.00674 0.00008 0.00082 0.00056 0.00149 -0.00525 D14 3.10605 0.00001 0.00178 -0.00030 0.00189 3.10793 D15 3.11621 0.00016 0.00099 -0.00014 0.00097 3.11719 D16 -0.05419 0.00009 0.00195 -0.00100 0.00137 -0.05282 D17 1.58997 0.00004 -0.01628 -0.01334 -0.02962 1.56035 D18 -2.61312 -0.00002 -0.00852 -0.01310 -0.02090 -2.63402 D19 -0.46184 -0.00017 -0.01528 -0.01280 -0.02777 -0.48960 D20 -1.53309 -0.00004 -0.01655 -0.01266 -0.02916 -1.56225 D21 0.54700 -0.00011 -0.00879 -0.01243 -0.02044 0.52656 D22 2.69828 -0.00026 -0.01555 -0.01212 -0.02730 2.67098 D23 0.00074 -0.00008 -0.00039 -0.00064 -0.00104 -0.00030 D24 3.13990 -0.00007 -0.00074 0.00008 -0.00062 3.13928 D25 -3.11408 -0.00002 -0.00132 0.00015 -0.00142 -3.11550 D26 0.02509 -0.00001 -0.00167 0.00087 -0.00100 0.02409 D27 -2.03442 0.00012 -0.00828 0.01236 0.00306 -2.03135 D28 0.08923 0.00023 -0.01185 0.01511 0.00331 0.09254 D29 2.11637 0.00025 -0.00545 0.01163 0.00676 2.12312 D30 1.07912 0.00005 -0.00731 0.01153 0.00343 1.08255 D31 -3.08042 0.00016 -0.01087 0.01428 0.00368 -3.07674 D32 -1.05328 0.00018 -0.00448 0.01080 0.00712 -1.04616 D33 0.00637 0.00002 -0.00062 0.00000 -0.00068 0.00569 D34 -3.13921 0.00001 -0.00139 0.00118 -0.00020 -3.13941 D35 -3.13279 0.00001 -0.00028 -0.00072 -0.00111 -3.13390 D36 0.00482 0.00000 -0.00105 0.00047 -0.00063 0.00419 D37 1.06269 0.00027 0.01542 0.01830 0.03375 1.09645 D38 -0.92385 0.00015 0.01944 0.01190 0.03087 -0.89298 D39 -3.11646 0.00023 0.01958 0.01973 0.03976 -3.07670 D40 1.18019 0.00012 0.02360 0.01334 0.03687 1.21706 D41 -1.11105 0.00024 0.02186 0.01697 0.03913 -1.07193 D42 -3.09759 0.00012 0.02588 0.01058 0.03624 -3.06135 D43 -0.71713 0.00033 0.03560 -0.01458 0.01979 -0.69734 D44 1.43740 0.00034 0.03318 -0.01215 0.02125 1.45865 D45 -2.83768 0.00041 0.03358 -0.01214 0.02040 -2.81728 D46 1.06116 0.00000 -0.03710 0.00187 -0.03330 1.02786 D47 -0.88802 -0.00019 -0.03957 0.00165 -0.03732 -0.92534 Item Value Threshold Converged? Maximum Force 0.003073 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.083846 0.001800 NO RMS Displacement 0.015582 0.001200 NO Predicted change in Energy=-4.594179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889677 -1.200187 0.079042 2 6 0 -1.587597 -1.606460 -0.204781 3 6 0 -0.544584 -0.664709 -0.296911 4 6 0 -0.826108 0.697417 -0.092663 5 6 0 -2.144220 1.095858 0.193493 6 6 0 -3.170791 0.157128 0.275989 7 1 0 0.955471 -1.156075 -1.733216 8 1 0 -3.688105 -1.936963 0.150715 9 1 0 -1.373663 -2.663236 -0.355152 10 6 0 0.820743 -1.150935 -0.632973 11 6 0 0.216330 1.783987 -0.125527 12 1 0 -2.365906 2.150425 0.354546 13 1 0 -4.187480 0.476740 0.495987 14 1 0 0.299775 2.271853 0.869583 15 16 0 2.128976 -0.096393 0.078374 16 8 0 2.011807 -0.156831 1.535376 17 8 0 1.532706 1.370752 -0.498901 18 1 0 0.974538 -2.193914 -0.297255 19 1 0 -0.017277 2.550062 -0.894886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393207 0.000000 3 C 2.434654 1.408282 0.000000 4 C 2.808683 2.429051 1.405831 0.000000 5 C 2.416739 2.787647 2.428771 1.406435 0.000000 6 C 1.400042 2.418241 2.810800 2.434205 1.393508 7 H 4.251045 3.001026 2.134145 3.049733 4.288530 8 H 1.088790 2.155863 3.420633 3.897463 3.403441 9 H 2.151124 1.088647 2.164457 3.415070 3.876281 10 C 3.778439 2.488162 1.487773 2.533862 3.810791 11 C 4.312125 3.841297 2.569917 1.506118 2.479413 12 H 3.402475 3.877215 3.415639 2.163841 1.089584 13 H 2.161069 3.404437 3.899011 3.419653 2.156321 14 H 4.780442 4.444969 3.270635 2.161569 2.795206 15 S 5.138603 4.021616 2.758939 3.064622 4.437896 16 O 5.218624 4.252679 3.185961 3.381421 4.543395 17 O 5.147933 4.322799 2.915311 2.486446 3.751634 18 H 4.007648 2.630244 2.155504 3.412327 4.559614 19 H 4.823234 4.496535 3.312157 2.174871 2.796992 6 7 8 9 10 6 C 0.000000 7 H 4.773620 0.000000 8 H 2.160677 5.071665 0.000000 9 H 3.403301 3.097655 2.477905 0.000000 10 C 4.297625 1.108473 4.643460 2.679488 0.000000 11 C 3.778951 3.431465 5.400592 4.728488 3.039175 12 H 2.151102 5.130617 4.300755 4.965838 4.693496 13 H 1.088213 5.838268 2.488885 4.301331 5.385738 14 H 4.107219 4.353755 5.842440 5.353081 3.774197 15 S 5.309506 2.404557 6.101751 4.364070 1.824705 16 O 5.342653 3.577432 6.129858 4.617095 2.666198 17 O 4.918965 2.870817 6.214487 4.974003 2.623695 18 H 4.799974 1.771851 4.691155 2.395342 1.106419 19 H 4.128163 3.922306 5.890811 5.413832 3.803717 11 12 13 14 15 11 C 0.000000 12 H 2.651922 0.000000 13 H 4.635592 2.477773 0.000000 14 H 1.111405 2.717695 4.847419 0.000000 15 S 2.689911 5.032736 6.356139 3.095251 0.000000 16 O 3.122357 5.087451 6.317665 3.045134 1.462954 17 O 1.429341 4.066379 5.874486 2.050572 1.685616 18 H 4.053155 5.518758 5.865837 4.664750 2.423513 19 H 1.110566 2.690139 4.860430 1.814186 3.543638 16 17 18 19 16 O 0.000000 17 O 2.588693 0.000000 18 H 2.929875 3.613732 0.000000 19 H 4.165408 1.987467 4.883254 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 2.928474 -0.871437 -0.145270 2 6 0 1.694056 -1.442265 0.157044 3 6 0 0.546684 -0.638742 0.302466 4 6 0 0.653945 0.752700 0.132920 5 6 0 1.905162 1.317792 -0.172343 6 6 0 3.036115 0.514983 -0.307655 7 1 0 -0.842235 -1.349601 1.758542 8 1 0 3.808697 -1.502243 -0.258218 9 1 0 1.615065 -2.521014 0.280389 10 6 0 -0.739283 -1.298079 0.656064 11 6 0 -0.512175 1.701570 0.223494 12 1 0 1.991823 2.395593 -0.306615 13 1 0 3.999726 0.963019 -0.542020 14 1 0 -0.681798 2.202301 -0.754114 15 16 0 -2.185544 -0.393464 0.008337 16 8 0 -2.101756 -0.399474 -1.452203 17 8 0 -1.757477 1.119649 0.615421 18 1 0 -0.773589 -2.342555 0.292668 19 1 0 -0.352987 2.469390 1.009921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1031064 0.7479417 0.6256121 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 343.4078206209 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001354 -0.001338 0.000807 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779304323854E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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 -0.000247022 0.000037467 0.000116911 2 6 0.000143457 0.000250603 -0.000111267 3 6 -0.001012675 0.000907857 0.000321417 4 6 0.000780087 -0.000309739 -0.000066850 5 6 0.000471841 -0.000029762 -0.000146324 6 6 -0.000124839 -0.000061199 -0.000058679 7 1 0.000330203 -0.000131309 -0.000505467 8 1 0.000001853 -0.000057762 -0.000055660 9 1 -0.000023550 -0.000062177 0.000027961 10 6 0.000742547 0.000077559 0.000174682 11 6 0.000587842 -0.000978673 0.000259277 12 1 -0.000066538 0.000075977 0.000087099 13 1 -0.000038149 0.000067809 0.000057130 14 1 -0.000065191 0.000106088 0.000173566 15 16 -0.000384019 0.000513098 0.000343209 16 8 0.000019368 -0.000170486 -0.000299003 17 8 -0.001241511 -0.000261220 -0.000225227 18 1 0.000143538 -0.000139920 0.000128046 19 1 -0.000017244 0.000165790 -0.000220823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241511 RMS 0.000373860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001144081 RMS 0.000236217 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 25 28 29 30 DE= -6.35D-05 DEPred=-4.59D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.7429D+00 3.8784D-01 Trust test= 1.38D+00 RLast= 1.29D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00574 0.01286 0.01544 0.01652 Eigenvalues --- 0.02031 0.02054 0.02094 0.02123 0.02135 Eigenvalues --- 0.02167 0.03835 0.04005 0.05136 0.06661 Eigenvalues --- 0.07009 0.09384 0.09802 0.11391 0.11958 Eigenvalues --- 0.12533 0.15481 0.16003 0.16004 0.16039 Eigenvalues --- 0.18675 0.20025 0.21616 0.22000 0.22777 Eigenvalues --- 0.23086 0.24730 0.28901 0.30993 0.33007 Eigenvalues --- 0.33027 0.33436 0.34869 0.34912 0.34972 Eigenvalues --- 0.35072 0.35344 0.39857 0.40978 0.43634 Eigenvalues --- 0.44021 0.45855 0.47734 0.54689 0.60465 Eigenvalues --- 1.01501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-9.88814100D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.28611 2.03812 -2.29472 1.19870 -0.22821 Iteration 1 RMS(Cart)= 0.01403668 RMS(Int)= 0.00089645 Iteration 2 RMS(Cart)= 0.00015704 RMS(Int)= 0.00088754 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00088754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63278 0.00021 -0.00015 0.00046 0.00008 2.63286 R2 2.64570 -0.00005 0.00006 0.00017 -0.00012 2.64557 R3 2.05752 0.00003 -0.00017 0.00015 -0.00002 2.05750 R4 2.66127 0.00000 -0.00060 0.00057 0.00009 2.66136 R5 2.05725 0.00005 -0.00031 0.00036 0.00005 2.05729 R6 2.65664 -0.00075 -0.00065 -0.00009 -0.00028 2.65636 R7 2.81148 0.00092 0.00056 0.00083 0.00064 2.81212 R8 2.65778 -0.00020 0.00015 -0.00048 -0.00011 2.65767 R9 2.84615 -0.00085 0.00069 -0.00126 0.00029 2.84644 R10 2.63335 0.00009 -0.00017 0.00038 0.00009 2.63344 R11 2.05902 0.00010 -0.00015 0.00019 0.00004 2.05906 R12 2.05642 0.00007 -0.00012 0.00010 -0.00002 2.05641 R13 2.09471 0.00054 -0.00172 0.00145 -0.00027 2.09444 R14 3.44819 -0.00038 -0.00049 0.00035 -0.00088 3.44731 R15 2.09083 0.00019 0.00024 0.00033 0.00057 2.09140 R16 2.10025 0.00020 -0.00099 0.00103 0.00005 2.10030 R17 2.70106 -0.00114 -0.00036 -0.00107 -0.00065 2.70042 R18 2.09867 0.00027 -0.00004 0.00011 0.00007 2.09873 R19 2.76458 -0.00029 0.00039 -0.00021 0.00018 2.76476 R20 3.18535 -0.00036 0.00328 0.00027 0.00350 3.18885 A1 2.09327 -0.00016 0.00043 -0.00034 -0.00006 2.09321 A2 2.09605 0.00002 0.00007 -0.00029 -0.00015 2.09590 A3 2.09386 0.00013 -0.00050 0.00063 0.00021 2.09407 A4 2.10657 0.00009 -0.00044 0.00039 0.00028 2.10685 A5 2.08848 -0.00009 0.00039 -0.00058 -0.00035 2.08813 A6 2.08813 0.00000 0.00005 0.00020 0.00008 2.08821 A7 2.08302 -0.00003 -0.00001 -0.00038 -0.00037 2.08265 A8 2.06679 0.00029 0.00114 -0.00159 -0.00180 2.06498 A9 2.13323 -0.00026 -0.00124 0.00195 0.00214 2.13537 A10 2.08487 0.00013 0.00086 0.00009 0.00025 2.08512 A11 2.16185 0.00028 -0.00365 0.00028 -0.00023 2.16162 A12 2.03614 -0.00041 0.00253 -0.00037 -0.00008 2.03606 A13 2.10787 0.00011 -0.00095 0.00048 0.00008 2.10795 A14 2.08857 0.00000 0.00030 -0.00001 0.00002 2.08859 A15 2.08674 -0.00012 0.00065 -0.00047 -0.00010 2.08665 A16 2.09075 -0.00015 0.00010 -0.00023 -0.00017 2.09058 A17 2.09529 0.00013 -0.00030 0.00052 0.00024 2.09553 A18 2.09714 0.00002 0.00020 -0.00029 -0.00007 2.09707 A19 1.91480 0.00027 -0.00214 0.00087 -0.00145 1.91335 A20 1.96169 -0.00033 -0.00011 0.00331 0.00381 1.96550 A21 1.94668 0.00020 -0.00123 -0.00011 -0.00145 1.94523 A22 1.87810 -0.00006 0.00213 -0.00187 0.00027 1.87837 A23 1.85450 -0.00008 0.00064 -0.00076 -0.00001 1.85448 A24 1.90375 0.00001 0.00081 -0.00172 -0.00132 1.90243 A25 1.92742 0.00003 -0.00127 0.00126 -0.00088 1.92655 A26 2.02035 0.00010 -0.00478 -0.00226 -0.00232 2.01803 A27 1.94677 -0.00010 0.00223 -0.00009 0.00084 1.94761 A28 1.86675 0.00004 0.00173 0.00263 0.00290 1.86964 A29 1.91056 0.00001 -0.00011 -0.00017 -0.00001 1.91055 A30 1.78461 -0.00008 0.00259 -0.00142 -0.00035 1.78426 A31 1.88279 0.00002 0.00132 -0.00172 -0.00003 1.88276 A32 1.68695 -0.00004 -0.00164 0.00090 0.00121 1.68816 A33 1.92698 0.00009 -0.00666 0.00426 -0.00290 1.92409 A34 2.08055 0.00003 -0.00837 -0.00173 -0.00602 2.07453 D1 -0.00015 0.00000 0.00090 -0.00069 0.00024 0.00009 D2 3.13947 -0.00002 0.00012 -0.00003 0.00008 3.13955 D3 -3.13864 -0.00001 0.00115 -0.00113 0.00005 -3.13860 D4 0.00098 -0.00003 0.00037 -0.00048 -0.00011 0.00086 D5 -0.00544 0.00001 -0.00063 0.00061 0.00001 -0.00543 D6 3.13965 0.00002 0.00017 -0.00024 -0.00009 3.13956 D7 3.13305 0.00002 -0.00088 0.00105 0.00021 3.13326 D8 -0.00504 0.00003 -0.00008 0.00020 0.00010 -0.00494 D9 0.00551 -0.00001 -0.00032 0.00019 -0.00022 0.00529 D10 -3.11765 -0.00001 0.00093 0.00076 0.00168 -3.11597 D11 -3.13411 0.00001 0.00045 -0.00046 -0.00006 -3.13417 D12 0.02591 0.00001 0.00170 0.00011 0.00184 0.02775 D13 -0.00525 0.00001 -0.00052 0.00038 -0.00005 -0.00530 D14 3.10793 0.00005 -0.00289 -0.00011 -0.00270 3.10523 D15 3.11719 0.00002 -0.00193 -0.00026 -0.00208 3.11511 D16 -0.05282 0.00006 -0.00430 -0.00074 -0.00473 -0.05755 D17 1.56035 0.00006 -0.00401 -0.01617 -0.02015 1.54020 D18 -2.63402 -0.00005 -0.00304 -0.01580 -0.01832 -2.65234 D19 -0.48960 -0.00013 -0.00285 -0.01570 -0.01834 -0.50794 D20 -1.56225 0.00006 -0.00265 -0.01555 -0.01816 -1.58041 D21 0.52656 -0.00005 -0.00168 -0.01518 -0.01633 0.51023 D22 2.67098 -0.00013 -0.00150 -0.01509 -0.01635 2.65463 D23 -0.00030 -0.00001 0.00078 -0.00045 0.00031 0.00000 D24 3.13928 -0.00003 0.00030 -0.00003 0.00028 3.13956 D25 -3.11550 -0.00005 0.00296 -0.00001 0.00277 -3.11273 D26 0.02409 -0.00007 0.00247 0.00041 0.00275 0.02684 D27 -2.03135 -0.00011 0.01244 0.01663 0.02839 -2.00297 D28 0.09254 0.00005 0.01026 0.01948 0.02984 0.12238 D29 2.12312 -0.00007 0.01198 0.01603 0.02844 2.15156 D30 1.08255 -0.00007 0.01018 0.01616 0.02581 1.10837 D31 -3.07674 0.00009 0.00800 0.01901 0.02727 -3.04947 D32 -1.04616 -0.00003 0.00972 0.01557 0.02586 -1.02029 D33 0.00569 0.00000 -0.00021 -0.00004 -0.00029 0.00540 D34 -3.13941 -0.00002 -0.00101 0.00082 -0.00018 -3.13959 D35 -3.13390 0.00002 0.00028 -0.00046 -0.00026 -3.13416 D36 0.00419 0.00000 -0.00053 0.00040 -0.00016 0.00403 D37 1.09645 0.00010 -0.00691 0.01765 0.01076 1.10721 D38 -0.89298 0.00001 0.00064 0.01313 0.01343 -0.87956 D39 -3.07670 0.00019 -0.00834 0.01951 0.01149 -3.06520 D40 1.21706 0.00011 -0.00079 0.01499 0.01415 1.23121 D41 -1.07193 0.00007 -0.00602 0.01674 0.01095 -1.06098 D42 -3.06135 -0.00001 0.00153 0.01222 0.01361 -3.04775 D43 -0.69734 -0.00024 -0.00828 -0.02031 -0.02948 -0.72682 D44 1.45865 -0.00010 -0.01196 -0.01816 -0.02995 1.42870 D45 -2.81728 -0.00011 -0.01033 -0.01797 -0.02901 -2.84628 D46 1.02786 0.00035 0.00267 0.00489 0.00887 1.03674 D47 -0.92534 0.00032 0.00348 0.00520 0.00916 -0.91617 Item Value Threshold Converged? Maximum Force 0.001144 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.052329 0.001800 NO RMS Displacement 0.014040 0.001200 NO Predicted change in Energy=-1.774860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891977 -1.199434 0.073716 2 6 0 -1.588899 -1.606121 -0.205094 3 6 0 -0.545005 -0.664920 -0.293530 4 6 0 -0.827086 0.697178 -0.090879 5 6 0 -2.146110 1.096248 0.189875 6 6 0 -3.173430 0.157981 0.269022 7 1 0 0.948909 -1.178251 -1.727259 8 1 0 -3.690748 -1.936101 0.142513 9 1 0 -1.375018 -2.663107 -0.354243 10 6 0 0.820271 -1.154316 -0.626678 11 6 0 0.216495 1.783055 -0.116741 12 1 0 -2.368070 2.151012 0.349395 13 1 0 -4.190765 0.478225 0.485029 14 1 0 0.313809 2.250405 0.886948 15 16 0 2.133690 -0.090631 0.059870 16 8 0 2.034051 -0.139068 1.518720 17 8 0 1.525109 1.373106 -0.518621 18 1 0 0.975640 -2.191772 -0.274008 19 1 0 -0.025930 2.565029 -0.867195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393249 0.000000 3 C 2.434924 1.408331 0.000000 4 C 2.808559 2.428702 1.405685 0.000000 5 C 2.416603 2.787344 2.428772 1.406380 0.000000 6 C 1.399977 2.418177 2.811094 2.434254 1.393555 7 H 4.242213 2.990072 2.133276 3.057636 4.292772 8 H 1.088782 2.155803 3.420780 3.897332 3.403423 9 H 2.150966 1.088673 2.164570 3.414837 3.876003 10 C 3.778012 2.487160 1.488111 2.535527 3.811983 11 C 4.312089 3.841064 2.569770 1.506273 2.479439 12 H 3.402347 3.876934 3.415610 2.163817 1.089605 13 H 2.161150 3.404479 3.899295 3.419641 2.156312 14 H 4.779101 4.436852 3.260401 2.161088 2.805208 15 S 5.146549 4.027975 2.762264 3.067501 4.443228 16 O 5.241962 4.271949 3.195668 3.387657 4.556927 17 O 5.145821 4.321012 2.913690 2.484485 3.749196 18 H 4.008005 2.631462 2.154998 3.410189 4.557586 19 H 4.823973 4.503304 3.321310 2.175634 2.787450 6 7 8 9 10 6 C 0.000000 7 H 4.771198 0.000000 8 H 2.160741 5.059329 0.000000 9 H 3.403128 3.080684 2.477481 0.000000 10 C 4.298145 1.108332 4.642428 2.677680 0.000000 11 C 3.779056 3.449570 5.400545 4.728391 3.041830 12 H 2.151101 5.137980 4.300787 4.965582 4.695043 13 H 1.088203 5.835613 2.489237 4.301253 5.386239 14 H 4.113503 4.358109 5.841019 5.341844 3.760278 15 S 5.317055 2.404257 6.110374 4.370373 1.824237 16 O 5.363566 3.576844 6.156021 4.636865 2.665843 17 O 4.916623 2.881360 6.212336 4.972804 2.626087 18 H 4.799062 1.771971 4.691912 2.398789 1.106721 19 H 4.122090 3.962596 5.891568 5.423704 3.821966 11 12 13 14 15 11 C 0.000000 12 H 2.651914 0.000000 13 H 4.635585 2.477666 0.000000 14 H 1.111430 2.737027 4.857299 0.000000 15 S 2.686546 5.037324 6.364204 3.078389 0.000000 16 O 3.110113 5.098084 6.340182 3.011304 1.463050 17 O 1.428999 4.063919 5.871911 2.052444 1.687468 18 H 4.049727 5.516230 5.864875 4.638834 2.422261 19 H 1.110601 2.671539 4.850681 1.814229 3.546257 16 17 18 19 16 O 0.000000 17 O 2.587749 0.000000 18 H 2.923645 3.615260 0.000000 19 H 4.153101 1.986934 4.897159 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 2.933333 -0.869694 -0.143722 2 6 0 1.697882 -1.442793 0.150150 3 6 0 0.548682 -0.641209 0.292270 4 6 0 0.655582 0.750771 0.128215 5 6 0 1.907740 1.318348 -0.168199 6 6 0 3.040376 0.517344 -0.300578 7 1 0 -0.833125 -1.378141 1.740858 8 1 0 3.814682 -1.499360 -0.254138 9 1 0 1.619693 -2.522104 0.269244 10 6 0 -0.736885 -1.305666 0.639093 11 6 0 -0.512736 1.697756 0.212544 12 1 0 1.993950 2.396765 -0.297907 13 1 0 4.004619 0.967437 -0.528256 14 1 0 -0.692745 2.179155 -0.772914 15 16 0 -2.188568 -0.392887 0.016763 16 8 0 -2.121440 -0.385109 -1.444726 17 8 0 -1.750099 1.117067 0.629405 18 1 0 -0.772395 -2.343403 0.256115 19 1 0 -0.349131 2.481021 0.982715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1103609 0.7460857 0.6238714 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 343.3544745230 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001804 -0.000808 0.000129 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779494371126E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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 -0.000209396 0.000004872 0.000107583 2 6 0.000075313 0.000214670 -0.000089007 3 6 -0.000958611 0.000814074 0.000255842 4 6 0.000833124 -0.000219433 -0.000002061 5 6 0.000401994 -0.000042833 -0.000129565 6 6 -0.000100679 -0.000012916 -0.000059434 7 1 0.000392330 -0.000124096 -0.000604438 8 1 -0.000007371 -0.000048523 -0.000048499 9 1 -0.000016919 -0.000051094 0.000015955 10 6 0.000649305 0.000086305 0.000332879 11 6 0.000478761 -0.000908255 0.000134636 12 1 -0.000059910 0.000068008 0.000084427 13 1 -0.000044015 0.000056218 0.000051646 14 1 -0.000039819 0.000129465 0.000176475 15 16 -0.000418109 0.000834028 0.000074653 16 8 -0.000008051 -0.000169994 -0.000213890 17 8 -0.001095280 -0.000674151 -0.000004785 18 1 0.000133361 -0.000107375 0.000107197 19 1 -0.000006028 0.000151030 -0.000189614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095280 RMS 0.000365875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001073441 RMS 0.000238670 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 25 28 29 30 31 DE= -1.90D-05 DEPred=-1.77D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.7429D+00 3.0580D-01 Trust test= 1.07D+00 RLast= 1.02D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00561 0.01218 0.01525 0.01657 Eigenvalues --- 0.02027 0.02053 0.02093 0.02123 0.02135 Eigenvalues --- 0.02165 0.03829 0.03941 0.05142 0.06648 Eigenvalues --- 0.07025 0.09406 0.09851 0.11541 0.11867 Eigenvalues --- 0.12510 0.15522 0.16003 0.16004 0.16038 Eigenvalues --- 0.18738 0.20124 0.21528 0.22001 0.22745 Eigenvalues --- 0.23498 0.24748 0.29239 0.31638 0.32947 Eigenvalues --- 0.33063 0.34179 0.34857 0.34904 0.34972 Eigenvalues --- 0.35075 0.35351 0.39924 0.40853 0.43373 Eigenvalues --- 0.43990 0.45801 0.47681 0.52413 0.56347 Eigenvalues --- 1.01195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.07133793D-05. DidBck=F Rises=F RFO-DIIS coefs: 7.82597 -6.91382 -0.85554 1.43514 -0.49175 Iteration 1 RMS(Cart)= 0.08605208 RMS(Int)= 0.00520482 Iteration 2 RMS(Cart)= 0.00610717 RMS(Int)= 0.00178369 Iteration 3 RMS(Cart)= 0.00002293 RMS(Int)= 0.00178361 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00178361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 0.00019 0.00024 -0.00036 0.00037 2.63323 R2 2.64557 -0.00002 0.00026 -0.00032 0.00073 2.64630 R3 2.05750 0.00004 0.00000 -0.00008 -0.00008 2.05742 R4 2.66136 0.00004 0.00128 -0.00006 0.00093 2.66229 R5 2.05729 0.00004 0.00038 -0.00011 0.00028 2.05757 R6 2.65636 -0.00068 -0.00250 0.00064 -0.00297 2.65339 R7 2.81212 0.00089 0.00386 0.00092 0.00597 2.81810 R8 2.65767 -0.00016 -0.00017 0.00059 -0.00007 2.65761 R9 2.84644 -0.00086 -0.00024 0.00026 -0.00147 2.84497 R10 2.63344 0.00007 0.00002 -0.00023 0.00009 2.63352 R11 2.05906 0.00009 0.00027 0.00009 0.00036 2.05941 R12 2.05641 0.00007 -0.00001 0.00002 0.00001 2.05642 R13 2.09444 0.00065 0.00117 0.00116 0.00232 2.09677 R14 3.44731 -0.00038 -0.00427 -0.00047 -0.00347 3.44384 R15 2.09140 0.00015 0.00241 0.00021 0.00262 2.09402 R16 2.10030 0.00021 0.00097 0.00019 0.00116 2.10146 R17 2.70042 -0.00107 -0.00461 -0.00062 -0.00654 2.69388 R18 2.09873 0.00024 0.00013 0.00055 0.00068 2.09941 R19 2.76476 -0.00021 0.00170 0.00029 0.00199 2.76676 R20 3.18885 -0.00072 0.01223 -0.00139 0.01110 3.19995 A1 2.09321 -0.00014 -0.00058 0.00008 -0.00019 2.09301 A2 2.09590 0.00003 -0.00022 -0.00004 -0.00041 2.09549 A3 2.09407 0.00011 0.00080 -0.00004 0.00061 2.09468 A4 2.10685 0.00008 0.00163 0.00046 0.00128 2.10812 A5 2.08813 -0.00007 -0.00149 -0.00018 -0.00127 2.08686 A6 2.08821 -0.00001 -0.00014 -0.00028 -0.00001 2.08820 A7 2.08265 -0.00003 -0.00212 -0.00035 -0.00229 2.08036 A8 2.06498 0.00033 -0.00879 -0.00108 -0.00655 2.05843 A9 2.13537 -0.00030 0.01077 0.00149 0.00868 2.14405 A10 2.08512 0.00011 0.00154 -0.00036 0.00257 2.08769 A11 2.16162 0.00025 0.00034 0.00028 -0.00578 2.15584 A12 2.03606 -0.00036 -0.00210 0.00017 0.00288 2.03894 A13 2.10795 0.00011 0.00057 0.00031 -0.00031 2.10764 A14 2.08859 0.00000 -0.00022 0.00015 0.00052 2.08911 A15 2.08665 -0.00011 -0.00035 -0.00046 -0.00021 2.08643 A16 2.09058 -0.00014 -0.00104 -0.00014 -0.00106 2.08952 A17 2.09553 0.00011 0.00098 -0.00002 0.00091 2.09644 A18 2.09707 0.00002 0.00006 0.00015 0.00015 2.09722 A19 1.91335 0.00030 -0.00647 0.00175 -0.00407 1.90928 A20 1.96550 -0.00029 0.02086 0.00201 0.02041 1.98591 A21 1.94523 0.00018 -0.00652 -0.00182 -0.00765 1.93758 A22 1.87837 -0.00013 -0.00257 -0.00178 -0.00411 1.87425 A23 1.85448 -0.00008 -0.00069 0.00008 -0.00094 1.85354 A24 1.90243 0.00002 -0.00570 -0.00036 -0.00484 1.89759 A25 1.92655 0.00007 -0.00383 0.00071 -0.00157 1.92498 A26 2.01803 0.00005 -0.01523 -0.00196 -0.02616 1.99187 A27 1.94761 -0.00009 0.00597 0.00080 0.00935 1.95696 A28 1.86964 0.00002 0.01812 0.00033 0.02103 1.89068 A29 1.91055 -0.00001 0.00002 -0.00077 -0.00129 1.90926 A30 1.78426 -0.00005 -0.00414 0.00085 -0.00022 1.78404 A31 1.88276 0.00001 -0.00059 -0.00023 -0.00162 1.88114 A32 1.68816 -0.00005 0.00127 0.00187 -0.00115 1.68702 A33 1.92409 0.00008 -0.01269 -0.00156 -0.01319 1.91090 A34 2.07453 0.00014 -0.03183 -0.00130 -0.04055 2.03398 D1 0.00009 0.00000 0.00169 0.00016 0.00180 0.00189 D2 3.13955 0.00000 0.00166 -0.00042 0.00133 3.14088 D3 -3.13860 -0.00001 0.00069 -0.00027 0.00034 -3.13825 D4 0.00086 -0.00002 0.00066 -0.00085 -0.00013 0.00073 D5 -0.00543 0.00000 -0.00070 -0.00018 -0.00097 -0.00640 D6 3.13956 0.00002 -0.00149 0.00016 -0.00132 3.13824 D7 3.13326 0.00002 0.00030 0.00025 0.00049 3.13374 D8 -0.00494 0.00003 -0.00050 0.00059 0.00013 -0.00481 D9 0.00529 -0.00001 -0.00071 0.00003 -0.00047 0.00482 D10 -3.11597 0.00000 0.00963 -0.00306 0.00677 -3.10920 D11 -3.13417 0.00000 -0.00068 0.00060 0.00000 -3.13417 D12 0.02775 0.00001 0.00966 -0.00248 0.00725 0.03500 D13 -0.00530 0.00000 -0.00123 -0.00019 -0.00167 -0.00697 D14 3.10523 0.00005 -0.01574 0.00337 -0.01281 3.09242 D15 3.11511 0.00001 -0.01218 0.00299 -0.00948 3.10562 D16 -0.05755 0.00006 -0.02669 0.00655 -0.02062 -0.07817 D17 1.54020 0.00008 -0.10711 -0.01258 -0.11970 1.42050 D18 -2.65234 -0.00007 -0.10111 -0.01233 -0.11438 -2.76672 D19 -0.50794 -0.00013 -0.09821 -0.01268 -0.11146 -0.61940 D20 -1.58041 0.00008 -0.09631 -0.01574 -0.11202 -1.69244 D21 0.51023 -0.00007 -0.09032 -0.01549 -0.10671 0.40352 D22 2.65463 -0.00013 -0.08742 -0.01584 -0.10379 2.55084 D23 0.00000 0.00000 0.00223 0.00017 0.00252 0.00252 D24 3.13956 -0.00002 0.00202 0.00027 0.00227 -3.14135 D25 -3.11273 -0.00006 0.01578 -0.00314 0.01308 -3.09965 D26 0.02684 -0.00008 0.01556 -0.00304 0.01282 0.03966 D27 -2.00297 -0.00012 0.16391 0.00824 0.17332 -1.82965 D28 0.12238 0.00000 0.17376 0.00782 0.18086 0.30324 D29 2.15156 -0.00010 0.16243 0.00817 0.16964 2.32120 D30 1.10837 -0.00006 0.14978 0.01170 0.16247 1.27084 D31 -3.04947 0.00005 0.15963 0.01128 0.17001 -2.87946 D32 -1.02029 -0.00004 0.14829 0.01164 0.15879 -0.86150 D33 0.00540 0.00000 -0.00127 0.00001 -0.00119 0.00421 D34 -3.13959 -0.00002 -0.00047 -0.00032 -0.00084 -3.14043 D35 -3.13416 0.00002 -0.00105 -0.00008 -0.00094 -3.13510 D36 0.00403 0.00000 -0.00025 -0.00042 -0.00058 0.00345 D37 1.10721 0.00009 0.05597 0.00921 0.06506 1.17227 D38 -0.87956 0.00002 0.06937 0.01021 0.08025 -0.79931 D39 -3.06520 0.00020 0.05926 0.01143 0.06990 -2.99530 D40 1.23121 0.00013 0.07266 0.01243 0.08509 1.31630 D41 -1.06098 0.00005 0.05413 0.01041 0.06422 -0.99676 D42 -3.04775 -0.00001 0.06753 0.01141 0.07941 -2.96834 D43 -0.72682 -0.00024 -0.18199 -0.01156 -0.19145 -0.91827 D44 1.42870 -0.00010 -0.18325 -0.01172 -0.19539 1.23331 D45 -2.84628 -0.00013 -0.17808 -0.01207 -0.18873 -3.03501 D46 1.03674 0.00035 0.06531 0.00339 0.06546 1.10219 D47 -0.91617 0.00034 0.06909 0.00324 0.07130 -0.84487 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.335453 0.001800 NO RMS Displacement 0.086007 0.001200 NO Predicted change in Energy=-2.839885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906813 -1.194524 0.040457 2 6 0 -1.598521 -1.604273 -0.208883 3 6 0 -0.549106 -0.666540 -0.273448 4 6 0 -0.833615 0.694368 -0.077198 5 6 0 -2.157431 1.098838 0.171241 6 6 0 -3.189544 0.164140 0.227841 7 1 0 0.920386 -1.306939 -1.682133 8 1 0 -3.708323 -1.929635 0.090951 9 1 0 -1.385065 -2.662187 -0.353042 10 6 0 0.819481 -1.169890 -0.585703 11 6 0 0.219258 1.770379 -0.064164 12 1 0 -2.379785 2.154783 0.323528 13 1 0 -4.210586 0.487999 0.419648 14 1 0 0.411084 2.109687 0.977331 15 16 0 2.154135 -0.049714 -0.051799 16 8 0 2.155491 -0.021622 1.412037 17 8 0 1.461092 1.377506 -0.643524 18 1 0 0.989217 -2.166787 -0.132618 19 1 0 -0.066420 2.642930 -0.689681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393447 0.000000 3 C 2.436408 1.408823 0.000000 4 C 2.807117 2.426143 1.404112 0.000000 5 C 2.416234 2.786339 2.429201 1.406344 0.000000 6 C 1.400363 2.418547 2.813047 2.434048 1.393601 7 H 4.198501 2.933218 2.133990 3.107663 4.323854 8 H 1.088741 2.155697 3.421819 3.895845 3.403434 9 H 2.150487 1.088819 2.165125 3.412718 3.875143 10 C 3.778617 2.485440 1.491272 2.542982 3.818650 11 C 4.309747 3.835823 2.563739 1.505494 2.480934 12 H 3.402315 3.876124 3.415792 2.164263 1.089795 13 H 2.162057 3.405222 3.901253 3.419557 2.156450 14 H 4.775352 4.386242 3.192782 2.159731 2.875563 15 S 5.189634 4.064942 2.781567 3.079116 4.467496 16 O 5.374370 4.384606 3.251403 3.415438 4.625613 17 O 5.114857 4.294316 2.890671 2.460302 3.719570 18 H 4.019241 2.649268 2.153372 3.392933 4.545110 19 H 4.829802 4.540621 3.370286 2.181884 2.738199 6 7 8 9 10 6 C 0.000000 7 H 4.764830 0.000000 8 H 2.161426 4.995651 0.000000 9 H 3.403189 2.986349 2.476145 0.000000 10 C 4.302763 1.109560 4.640699 2.672284 0.000000 11 C 3.779577 3.546730 5.398153 4.722811 3.045891 12 H 2.151169 5.186263 4.301346 4.964919 4.702707 13 H 1.088210 5.828049 2.491036 4.301661 5.390816 14 H 4.160699 4.359527 5.837063 5.269424 3.655884 15 S 5.355263 2.400155 6.158157 4.409274 1.822402 16 O 5.477794 3.570912 6.306354 4.756429 2.663533 17 O 4.884665 2.928706 6.180574 4.950162 2.627591 18 H 4.798458 1.773436 4.708833 2.435410 1.108107 19 H 4.091473 4.190491 5.897559 5.476898 3.915766 11 12 13 14 15 11 C 0.000000 12 H 2.655767 0.000000 13 H 4.637035 2.477749 0.000000 14 H 1.112043 2.866782 4.929575 0.000000 15 S 2.656434 5.055404 6.404770 2.959790 0.000000 16 O 3.023150 5.146874 6.463086 2.788262 1.464106 17 O 1.425538 4.036296 5.838620 2.065376 1.693342 18 H 4.012330 5.498564 5.864370 4.455834 2.417759 19 H 1.110958 2.572263 4.800880 1.814191 3.547970 16 17 18 19 16 O 0.000000 17 O 2.581682 0.000000 18 H 2.889270 3.611884 0.000000 19 H 4.056346 1.984117 4.955609 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 2.960890 -0.856525 -0.131449 2 6 0 1.721079 -1.444617 0.110856 3 6 0 0.559894 -0.655882 0.230554 4 6 0 0.662002 0.738117 0.096877 5 6 0 1.917902 1.322966 -0.144933 6 6 0 3.061669 0.534610 -0.256360 7 1 0 -0.791220 -1.546975 1.621366 8 1 0 3.850204 -1.477600 -0.224956 9 1 0 1.649214 -2.526861 0.206308 10 6 0 -0.726525 -1.347448 0.531812 11 6 0 -0.521819 1.666931 0.145722 12 1 0 1.998715 2.404797 -0.248685 13 1 0 4.028779 0.997487 -0.442485 14 1 0 -0.772736 2.026020 -0.876401 15 16 0 -2.203771 -0.387628 0.065296 16 8 0 -2.232177 -0.292393 -1.395434 17 8 0 -1.692657 1.088989 0.717806 18 1 0 -0.772527 -2.335979 0.033223 19 1 0 -0.341960 2.539486 0.809444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1597982 0.7366780 0.6157599 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 343.2733742776 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.011553 -0.004644 0.000481 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779383249309E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-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 0.000052660 0.000262490 0.000049037 2 6 -0.000062095 0.000002060 -0.000078529 3 6 0.000244894 -0.000588719 -0.000457412 4 6 -0.000570544 0.000800357 0.000697098 5 6 0.000042490 -0.000264798 -0.000018470 6 6 0.000079564 -0.000248625 -0.000065499 7 1 0.000139833 -0.000073727 -0.000164859 8 1 -0.000015937 0.000009354 -0.000018543 9 1 -0.000002987 0.000032806 -0.000026708 10 6 -0.000248646 -0.000445562 0.000552935 11 6 -0.001121428 0.000653147 -0.000566232 12 1 0.000028783 -0.000047607 0.000038360 13 1 -0.000009808 -0.000026906 0.000013212 14 1 0.000135029 0.000255937 0.000034661 15 16 -0.000118713 0.000219894 -0.001225703 16 8 -0.000026699 0.000108078 0.000128655 17 8 0.001659117 -0.000674809 0.000969599 18 1 -0.000053615 0.000106500 0.000049999 19 1 -0.000151898 -0.000079870 0.000088401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659117 RMS 0.000435458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001293706 RMS 0.000217186 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 31 32 DE= 1.11D-05 DEPred=-2.84D-05 R=-3.91D-01 Trust test=-3.91D-01 RLast= 6.36D-01 DXMaxT set to 5.18D-01 ITU= -1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00668 0.01190 0.01525 0.01657 Eigenvalues --- 0.02027 0.02053 0.02093 0.02123 0.02135 Eigenvalues --- 0.02165 0.03812 0.03960 0.05270 0.06564 Eigenvalues --- 0.07043 0.09364 0.09958 0.11528 0.11576 Eigenvalues --- 0.12334 0.15524 0.16002 0.16003 0.16038 Eigenvalues --- 0.18518 0.19951 0.21108 0.22000 0.22730 Eigenvalues --- 0.23299 0.24741 0.29288 0.31642 0.32892 Eigenvalues --- 0.33030 0.33630 0.34848 0.34909 0.34972 Eigenvalues --- 0.35080 0.35421 0.39478 0.40843 0.43421 Eigenvalues --- 0.44142 0.45837 0.47348 0.50753 0.55906 Eigenvalues --- 1.01197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.44238522D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69857 -2.85737 3.60333 -0.76191 0.31738 Iteration 1 RMS(Cart)= 0.07852122 RMS(Int)= 0.00447202 Iteration 2 RMS(Cart)= 0.00545984 RMS(Int)= 0.00111479 Iteration 3 RMS(Cart)= 0.00001656 RMS(Int)= 0.00111471 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00010 0.00016 0.00008 -0.00007 2.63316 R2 2.64630 -0.00028 -0.00075 -0.00007 -0.00134 2.64496 R3 2.05742 0.00000 0.00017 -0.00002 0.00015 2.05757 R4 2.66229 -0.00006 -0.00111 -0.00007 -0.00098 2.66131 R5 2.05757 -0.00003 -0.00007 0.00001 -0.00006 2.05751 R6 2.65339 0.00086 0.00256 -0.00079 0.00260 2.65599 R7 2.81810 0.00000 -0.00347 0.00034 -0.00366 2.81443 R8 2.65761 -0.00016 -0.00040 -0.00021 -0.00031 2.65730 R9 2.84497 0.00039 -0.00074 -0.00081 -0.00070 2.84427 R10 2.63352 0.00000 0.00040 -0.00014 0.00005 2.63357 R11 2.05941 -0.00005 -0.00002 0.00001 -0.00001 2.05940 R12 2.05642 0.00000 0.00016 -0.00002 0.00014 2.05656 R13 2.09677 0.00018 0.00032 -0.00096 -0.00064 2.09613 R14 3.44384 0.00011 0.00394 -0.00070 0.00256 3.44640 R15 2.09402 -0.00008 -0.00230 0.00055 -0.00175 2.09227 R16 2.10146 0.00013 0.00018 -0.00019 -0.00001 2.10145 R17 2.69388 0.00129 0.00444 -0.00045 0.00457 2.69844 R18 2.09941 -0.00007 0.00036 0.00006 0.00042 2.09983 R19 2.76676 0.00013 -0.00230 0.00014 -0.00216 2.76460 R20 3.19995 -0.00050 -0.01195 -0.00091 -0.01315 3.18680 A1 2.09301 0.00008 0.00007 -0.00014 -0.00024 2.09277 A2 2.09549 -0.00003 -0.00016 0.00015 0.00008 2.09557 A3 2.09468 -0.00006 0.00008 -0.00002 0.00016 2.09484 A4 2.10812 0.00002 -0.00096 0.00011 -0.00029 2.10783 A5 2.08686 0.00000 0.00069 -0.00002 0.00039 2.08725 A6 2.08820 -0.00002 0.00027 -0.00009 -0.00009 2.08810 A7 2.08036 -0.00008 0.00189 -0.00011 0.00157 2.08193 A8 2.05843 -0.00019 0.00737 -0.00034 0.00471 2.06314 A9 2.14405 0.00026 -0.00907 0.00046 -0.00605 2.13800 A10 2.08769 -0.00021 -0.00213 0.00021 -0.00277 2.08492 A11 2.15584 -0.00017 0.00259 0.00047 0.00707 2.16291 A12 2.03894 0.00039 -0.00007 -0.00062 -0.00380 2.03514 A13 2.10764 0.00008 0.00044 0.00006 0.00126 2.10890 A14 2.08911 -0.00005 0.00013 -0.00011 -0.00036 2.08875 A15 2.08643 -0.00003 -0.00057 0.00005 -0.00090 2.08553 A16 2.08952 0.00010 0.00069 -0.00013 0.00049 2.09001 A17 2.09644 -0.00008 -0.00025 0.00005 -0.00016 2.09628 A18 2.09722 -0.00002 -0.00044 0.00007 -0.00033 2.09689 A19 1.90928 0.00004 0.00862 -0.00094 0.00724 1.91652 A20 1.98591 0.00003 -0.02018 0.00084 -0.01737 1.96854 A21 1.93758 0.00000 0.00686 -0.00094 0.00534 1.94292 A22 1.87425 -0.00017 0.00161 0.00130 0.00270 1.87695 A23 1.85354 0.00001 0.00031 0.00011 0.00068 1.85422 A24 1.89759 0.00008 0.00379 -0.00034 0.00243 1.90003 A25 1.92498 0.00014 0.00457 0.00003 0.00354 1.92851 A26 1.99187 -0.00025 0.02043 -0.00072 0.02519 2.01705 A27 1.95696 0.00003 -0.00883 0.00002 -0.01028 1.94668 A28 1.89068 -0.00016 -0.01974 0.00082 -0.02068 1.87000 A29 1.90926 -0.00010 0.00009 -0.00026 0.00020 1.90945 A30 1.78404 0.00034 0.00229 0.00014 0.00075 1.78479 A31 1.88114 -0.00011 -0.00101 0.00001 -0.00063 1.88051 A32 1.68702 0.00023 0.00222 0.00082 0.00587 1.69289 A33 1.91090 -0.00027 0.01638 -0.00214 0.01356 1.92446 A34 2.03398 0.00039 0.03863 0.00064 0.04359 2.07757 D1 0.00189 0.00000 -0.00276 0.00024 -0.00246 -0.00057 D2 3.14088 0.00002 -0.00261 -0.00046 -0.00308 3.13779 D3 -3.13825 -0.00001 -0.00193 0.00072 -0.00116 -3.13942 D4 0.00073 0.00001 -0.00179 0.00002 -0.00179 -0.00106 D5 -0.00640 0.00000 0.00157 0.00078 0.00240 -0.00400 D6 3.13824 0.00001 0.00201 0.00114 0.00312 3.14135 D7 3.13374 0.00001 0.00075 0.00030 0.00110 3.13485 D8 -0.00481 0.00002 0.00118 0.00066 0.00182 -0.00298 D9 0.00482 0.00001 0.00106 -0.00165 -0.00074 0.00408 D10 -3.10920 0.00001 -0.00994 -0.00214 -0.01209 -3.12129 D11 -3.13417 -0.00001 0.00091 -0.00095 -0.00011 -3.13428 D12 0.03500 -0.00001 -0.01008 -0.00143 -0.01146 0.02354 D13 -0.00697 -0.00001 0.00180 0.00203 0.00395 -0.00302 D14 3.09242 0.00004 0.01846 0.00394 0.02270 3.11512 D15 3.10562 -0.00002 0.01341 0.00253 0.01600 3.12163 D16 -0.07817 0.00003 0.03007 0.00444 0.03474 -0.04342 D17 1.42050 -0.00003 0.10612 -0.00798 0.09805 1.51856 D18 -2.76672 -0.00020 0.10090 -0.00643 0.09512 -2.67161 D19 -0.61940 -0.00007 0.09613 -0.00699 0.08955 -0.52985 D20 -1.69244 -0.00003 0.09466 -0.00847 0.08618 -1.60626 D21 0.40352 -0.00019 0.08944 -0.00693 0.08324 0.48676 D22 2.55084 -0.00006 0.08467 -0.00748 0.07768 2.62852 D23 0.00252 0.00001 -0.00300 -0.00104 -0.00406 -0.00153 D24 -3.14135 -0.00001 -0.00276 -0.00156 -0.00427 3.13756 D25 -3.09965 -0.00003 -0.01855 -0.00285 -0.02171 -3.12136 D26 0.03966 -0.00005 -0.01831 -0.00337 -0.02193 0.01773 D27 -1.82965 -0.00004 -0.17378 -0.00077 -0.17537 -2.00502 D28 0.30324 -0.00033 -0.18142 -0.00020 -0.18160 0.12164 D29 2.32120 -0.00003 -0.17102 -0.00048 -0.17103 2.15017 D30 1.27084 -0.00001 -0.15758 0.00110 -0.15711 1.11373 D31 -2.87946 -0.00029 -0.16522 0.00168 -0.16333 -3.04279 D32 -0.86150 0.00001 -0.15482 0.00140 -0.15277 -1.01427 D33 0.00421 -0.00001 0.00130 -0.00037 0.00086 0.00507 D34 -3.14043 -0.00001 0.00087 -0.00074 0.00014 -3.14029 D35 -3.13510 0.00002 0.00107 0.00015 0.00108 -3.13402 D36 0.00345 0.00001 0.00064 -0.00022 0.00036 0.00380 D37 1.17227 0.00003 -0.04747 0.00314 -0.04424 1.12803 D38 -0.79931 0.00025 -0.06585 0.00513 -0.06113 -0.86044 D39 -2.99530 -0.00002 -0.04810 0.00340 -0.04419 -3.03949 D40 1.31630 0.00020 -0.06649 0.00539 -0.06108 1.25523 D41 -0.99676 -0.00006 -0.04497 0.00402 -0.04078 -1.03753 D42 -2.96834 0.00017 -0.06336 0.00601 -0.05766 -3.02600 D43 -0.91827 0.00037 0.19209 -0.00120 0.18989 -0.72838 D44 1.23331 0.00026 0.19678 -0.00104 0.19600 1.42931 D45 -3.03501 0.00024 0.19029 -0.00095 0.18849 -2.84653 D46 1.10219 -0.00027 -0.07259 -0.00096 -0.07153 1.03067 D47 -0.84487 -0.00017 -0.07688 -0.00075 -0.07710 -0.92197 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.327455 0.001800 NO RMS Displacement 0.078967 0.001200 NO Predicted change in Energy=-4.347818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894921 -1.197799 0.065478 2 6 0 -1.591299 -1.603988 -0.212309 3 6 0 -0.545603 -0.664149 -0.293208 4 6 0 -0.827034 0.697090 -0.085311 5 6 0 -2.146018 1.095495 0.195580 6 6 0 -3.175053 0.158472 0.268176 7 1 0 0.951648 -1.203643 -1.719861 8 1 0 -3.694344 -1.934426 0.127385 9 1 0 -1.378554 -2.660730 -0.365582 10 6 0 0.821116 -1.157970 -0.619293 11 6 0 0.213667 1.784048 -0.114529 12 1 0 -2.367595 2.149600 0.361125 13 1 0 -4.192070 0.479368 0.485113 14 1 0 0.316396 2.251829 0.889096 15 16 0 2.137307 -0.085248 0.046285 16 8 0 2.056522 -0.133876 1.506207 17 8 0 1.519323 1.376321 -0.524504 18 1 0 0.976428 -2.188706 -0.246046 19 1 0 -0.034978 2.566831 -0.862963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393408 0.000000 3 C 2.435720 1.408304 0.000000 4 C 2.808825 2.428001 1.405488 0.000000 5 C 2.415985 2.785910 2.428289 1.406181 0.000000 6 C 1.399654 2.417728 2.811737 2.434801 1.393627 7 H 4.240703 2.983214 2.137324 3.073801 4.307028 8 H 1.088820 2.155779 3.421268 3.897638 3.403291 9 H 2.150662 1.088787 2.164574 3.414334 3.874678 10 C 3.778814 2.486828 1.489334 2.538265 3.813924 11 C 4.311280 3.840085 2.569453 1.505122 2.477577 12 H 3.401553 3.875679 3.415405 2.163890 1.089788 13 H 2.161383 3.404523 3.900017 3.419978 2.156333 14 H 4.784437 4.440688 3.262485 2.161970 2.807410 15 S 5.153781 4.034345 2.765572 3.068663 4.445595 16 O 5.265398 4.291983 3.207825 3.396812 4.570606 17 O 5.143901 4.319221 2.912205 2.481861 3.745945 18 H 4.008277 2.633677 2.154780 3.406777 4.553096 19 H 4.818061 4.499023 3.320329 2.174402 2.782414 6 7 8 9 10 6 C 0.000000 7 H 4.778840 0.000000 8 H 2.160951 5.052881 0.000000 9 H 3.402493 3.063824 2.476574 0.000000 10 C 4.300000 1.109222 4.642176 2.676043 0.000000 11 C 3.777881 3.471024 5.399827 4.728028 3.046187 12 H 2.150632 5.156755 4.300485 4.964432 4.697779 13 H 1.088282 5.843995 2.490402 4.301136 5.388193 14 H 4.117997 4.376127 5.847305 5.346055 3.762541 15 S 5.322575 2.403303 6.118349 4.377672 1.823756 16 O 5.384010 3.573886 6.181876 4.657073 2.663222 17 O 4.914129 2.899543 6.210341 4.971994 2.630420 18 H 4.796714 1.772878 4.692571 2.404793 1.107182 19 H 4.115791 3.990511 5.884986 5.420329 3.829676 11 12 13 14 15 11 C 0.000000 12 H 2.650055 0.000000 13 H 4.633820 2.476642 0.000000 14 H 1.112041 2.737337 4.861181 0.000000 15 S 2.687102 5.038632 6.369645 3.080256 0.000000 16 O 3.114696 5.108649 6.361100 3.016695 1.462965 17 O 1.427955 4.060841 5.868889 2.052269 1.686384 18 H 4.047453 5.511084 5.862301 4.630609 2.420255 19 H 1.111182 2.667128 4.843162 1.814497 3.546699 16 17 18 19 16 O 0.000000 17 O 2.587096 0.000000 18 H 2.908491 3.616863 0.000000 19 H 4.157061 1.986886 4.900884 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 2.937866 -0.868903 -0.139936 2 6 0 1.701558 -1.442541 0.150012 3 6 0 0.550459 -0.642758 0.286539 4 6 0 0.656837 0.749027 0.122180 5 6 0 1.909264 1.316952 -0.171470 6 6 0 3.043697 0.517621 -0.299253 7 1 0 -0.832710 -1.410854 1.723558 8 1 0 3.820099 -1.498307 -0.245025 9 1 0 1.624459 -2.522015 0.269374 10 6 0 -0.736444 -1.312732 0.622887 11 6 0 -0.508719 1.697053 0.212285 12 1 0 1.995142 2.395315 -0.303372 13 1 0 4.007699 0.969125 -0.525533 14 1 0 -0.693406 2.181658 -0.771424 15 16 0 -2.190981 -0.389827 0.024009 16 8 0 -2.141470 -0.379423 -1.438081 17 8 0 -1.743538 1.117236 0.634292 18 1 0 -0.772973 -2.341763 0.215932 19 1 0 -0.339654 2.479253 0.983197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1150956 0.7443389 0.6221520 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 343.2693517541 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.010432 0.003885 -0.000160 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779628572090E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-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 -0.000052445 -0.000205010 -0.000007959 2 6 0.000031253 0.000001826 -0.000012728 3 6 -0.000171383 0.000355596 0.000233434 4 6 0.000426150 -0.000501830 -0.000444132 5 6 0.000006899 0.000131334 0.000043678 6 6 -0.000091588 0.000168181 0.000045036 7 1 0.000011423 -0.000055453 -0.000071814 8 1 -0.000005564 -0.000008329 -0.000024179 9 1 -0.000000595 -0.000015091 -0.000029605 10 6 0.000140544 0.000309601 -0.000034753 11 6 0.000548074 -0.000238953 0.000569763 12 1 -0.000007058 0.000039539 0.000029134 13 1 -0.000014978 0.000015255 0.000013888 14 1 -0.000100214 -0.000039506 -0.000029927 15 16 -0.000334327 0.000805755 0.000214623 16 8 0.000003020 -0.000123269 -0.000006517 17 8 -0.000523079 -0.000649518 -0.000422114 18 1 0.000034803 -0.000040149 0.000009880 19 1 0.000099065 0.000050020 -0.000075710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805755 RMS 0.000247320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662743 RMS 0.000132606 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 25 28 29 30 31 32 33 DE= -2.45D-05 DEPred=-4.35D-05 R= 5.64D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-01 DXNew= 8.7144D-01 1.7989D+00 Trust test= 5.64D-01 RLast= 6.00D-01 DXMaxT set to 8.71D-01 ITU= 1 -1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00383 0.01142 0.01529 0.01689 Eigenvalues --- 0.02033 0.02056 0.02092 0.02124 0.02138 Eigenvalues --- 0.02165 0.03815 0.03972 0.05207 0.06594 Eigenvalues --- 0.07038 0.09136 0.09830 0.11258 0.12003 Eigenvalues --- 0.12516 0.15646 0.16000 0.16003 0.16036 Eigenvalues --- 0.18296 0.20143 0.20924 0.21999 0.22726 Eigenvalues --- 0.23440 0.24834 0.28974 0.31894 0.32535 Eigenvalues --- 0.33127 0.33395 0.34859 0.34930 0.34969 Eigenvalues --- 0.35080 0.35810 0.39441 0.41113 0.43353 Eigenvalues --- 0.44072 0.45878 0.47095 0.53516 0.56227 Eigenvalues --- 1.01269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-4.95423702D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92933 0.47676 -2.01905 1.73627 -0.12330 Iteration 1 RMS(Cart)= 0.02034958 RMS(Int)= 0.00059204 Iteration 2 RMS(Cart)= 0.00032666 RMS(Int)= 0.00053217 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00053217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63316 0.00010 0.00011 0.00004 0.00000 2.63316 R2 2.64496 0.00022 0.00033 0.00014 0.00023 2.64520 R3 2.05757 0.00001 -0.00001 0.00000 0.00000 2.05757 R4 2.66131 0.00006 0.00022 0.00005 0.00035 2.66166 R5 2.05751 0.00002 0.00007 0.00001 0.00008 2.05759 R6 2.65599 -0.00053 -0.00070 -0.00033 -0.00070 2.65529 R7 2.81443 0.00000 0.00168 -0.00026 0.00108 2.81551 R8 2.65730 0.00012 0.00001 0.00003 0.00019 2.65748 R9 2.84427 -0.00020 -0.00076 0.00024 -0.00007 2.84420 R10 2.63357 0.00006 0.00004 0.00007 0.00002 2.63359 R11 2.05940 0.00004 0.00011 0.00001 0.00012 2.05952 R12 2.05656 0.00002 0.00003 0.00001 0.00004 2.05660 R13 2.09613 0.00007 0.00120 -0.00053 0.00067 2.09680 R14 3.44640 -0.00014 -0.00040 -0.00001 -0.00080 3.44560 R15 2.09227 0.00005 0.00047 0.00019 0.00066 2.09293 R16 2.10145 -0.00005 0.00045 -0.00021 0.00024 2.10170 R17 2.69844 -0.00060 -0.00174 0.00034 -0.00104 2.69741 R18 2.09983 0.00006 0.00023 -0.00008 0.00016 2.09999 R19 2.76460 0.00000 0.00049 0.00003 0.00053 2.76513 R20 3.18680 -0.00066 0.00142 -0.00086 0.00048 3.18728 A1 2.09277 -0.00007 0.00001 -0.00006 -0.00015 2.09262 A2 2.09557 0.00003 -0.00011 0.00006 0.00000 2.09557 A3 2.09484 0.00004 0.00011 0.00000 0.00015 2.09499 A4 2.10783 0.00000 0.00021 0.00003 0.00048 2.10831 A5 2.08725 0.00000 -0.00021 0.00001 -0.00032 2.08693 A6 2.08810 0.00000 0.00000 -0.00004 -0.00016 2.08794 A7 2.08193 0.00007 -0.00052 0.00003 -0.00054 2.08139 A8 2.06314 0.00015 -0.00079 -0.00035 -0.00214 2.06100 A9 2.13800 -0.00022 0.00128 0.00031 0.00265 2.14064 A10 2.08492 0.00010 0.00072 0.00007 0.00037 2.08529 A11 2.16291 0.00010 -0.00240 0.00005 -0.00045 2.16245 A12 2.03514 -0.00020 0.00161 -0.00013 0.00004 2.03517 A13 2.10890 -0.00002 -0.00019 0.00000 0.00016 2.10906 A14 2.08875 0.00001 0.00024 -0.00013 -0.00006 2.08869 A15 2.08553 0.00001 -0.00005 0.00013 -0.00009 2.08544 A16 2.09001 -0.00007 -0.00024 -0.00005 -0.00032 2.08969 A17 2.09628 0.00005 0.00017 -0.00001 0.00019 2.09646 A18 2.09689 0.00003 0.00006 0.00006 0.00014 2.09703 A19 1.91652 0.00005 0.00016 -0.00045 -0.00047 1.91606 A20 1.96854 -0.00003 0.00405 0.00064 0.00542 1.97397 A21 1.94292 0.00000 -0.00158 -0.00060 -0.00239 1.94053 A22 1.87695 0.00001 -0.00179 0.00090 -0.00096 1.87599 A23 1.85422 -0.00003 -0.00037 0.00001 -0.00026 1.85396 A24 1.90003 0.00000 -0.00078 -0.00048 -0.00163 1.89840 A25 1.92851 0.00001 0.00044 0.00018 0.00010 1.92861 A26 2.01705 0.00004 -0.00776 -0.00040 -0.00543 2.01162 A27 1.94668 -0.00003 0.00262 -0.00017 0.00171 1.94839 A28 1.87000 0.00009 0.00490 0.00088 0.00494 1.87494 A29 1.90945 0.00001 -0.00053 -0.00012 -0.00047 1.90899 A30 1.78479 -0.00013 0.00058 -0.00039 -0.00068 1.78412 A31 1.88051 0.00003 -0.00085 -0.00030 -0.00093 1.87958 A32 1.69289 -0.00005 -0.00082 0.00039 0.00083 1.69372 A33 1.92446 0.00016 -0.00199 0.00039 -0.00190 1.92256 A34 2.07757 -0.00007 -0.00957 0.00001 -0.00733 2.07024 D1 -0.00057 -0.00001 0.00033 -0.00034 0.00001 -0.00055 D2 3.13779 0.00000 0.00031 -0.00009 0.00020 3.13800 D3 -3.13942 -0.00001 -0.00013 -0.00005 -0.00016 -3.13958 D4 -0.00106 0.00000 -0.00015 0.00020 0.00003 -0.00103 D5 -0.00400 0.00002 -0.00034 0.00144 0.00112 -0.00288 D6 3.14135 0.00001 -0.00043 0.00089 0.00044 -3.14139 D7 3.13485 0.00002 0.00012 0.00115 0.00130 3.13614 D8 -0.00298 0.00001 0.00003 0.00060 0.00062 -0.00236 D9 0.00408 -0.00002 0.00019 -0.00185 -0.00172 0.00236 D10 -3.12129 0.00000 0.00091 -0.00104 -0.00016 -3.12145 D11 -3.13428 -0.00003 0.00021 -0.00209 -0.00191 -3.13619 D12 0.02354 -0.00001 0.00094 -0.00129 -0.00035 0.02319 D13 -0.00302 0.00003 -0.00069 0.00291 0.00227 -0.00074 D14 3.11512 0.00000 -0.00222 0.00200 -0.00011 3.11501 D15 3.12163 0.00002 -0.00151 0.00206 0.00059 3.12222 D16 -0.04342 -0.00002 -0.00304 0.00115 -0.00179 -0.04522 D17 1.51856 -0.00004 -0.02669 -0.00505 -0.03175 1.48680 D18 -2.67161 -0.00002 -0.02619 -0.00380 -0.02972 -2.70133 D19 -0.52985 -0.00004 -0.02544 -0.00441 -0.02968 -0.55953 D20 -1.60626 -0.00003 -0.02589 -0.00421 -0.03010 -1.63636 D21 0.48676 0.00000 -0.02539 -0.00296 -0.02807 0.45868 D22 2.62852 -0.00003 -0.02464 -0.00357 -0.02803 2.60048 D23 -0.00153 -0.00002 0.00069 -0.00184 -0.00116 -0.00270 D24 3.13756 -0.00003 0.00069 -0.00178 -0.00107 3.13649 D25 -3.12136 0.00001 0.00220 -0.00100 0.00106 -3.12030 D26 0.01773 0.00000 0.00220 -0.00093 0.00116 0.01889 D27 -2.00502 -0.00005 0.03737 0.00022 0.03721 -1.96781 D28 0.12164 0.00011 0.03855 0.00125 0.03986 0.16150 D29 2.15017 -0.00005 0.03594 0.00036 0.03656 2.18673 D30 1.11373 -0.00008 0.03587 -0.00066 0.03490 1.14862 D31 -3.04279 0.00008 0.03705 0.00036 0.03754 -3.00525 D32 -1.01427 -0.00008 0.03445 -0.00053 0.03425 -0.98002 D33 0.00507 0.00000 -0.00017 -0.00035 -0.00055 0.00452 D34 -3.14029 0.00000 -0.00008 0.00020 0.00013 -3.14016 D35 -3.13402 0.00000 -0.00017 -0.00041 -0.00065 -3.13467 D36 0.00380 0.00001 -0.00008 0.00014 0.00003 0.00384 D37 1.12803 0.00003 0.01635 0.00272 0.01911 1.14713 D38 -0.86044 -0.00014 0.01906 0.00222 0.02109 -0.83935 D39 -3.03949 0.00007 0.01787 0.00316 0.02125 -3.01824 D40 1.25523 -0.00009 0.02058 0.00266 0.02324 1.27847 D41 -1.03753 0.00005 0.01613 0.00340 0.01962 -1.01791 D42 -3.02600 -0.00011 0.01884 0.00290 0.02161 -3.00439 D43 -0.72838 -0.00028 -0.04117 -0.00165 -0.04334 -0.77172 D44 1.42931 -0.00016 -0.04226 -0.00100 -0.04312 1.38619 D45 -2.84653 -0.00017 -0.04066 -0.00096 -0.04204 -2.88856 D46 1.03067 0.00024 0.01322 -0.00006 0.01411 1.04478 D47 -0.92197 0.00019 0.01502 -0.00001 0.01530 -0.90668 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.071796 0.001800 NO RMS Displacement 0.020353 0.001200 NO Predicted change in Energy=-2.179679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.898781 -1.196592 0.056034 2 6 0 -1.593939 -1.603236 -0.215291 3 6 0 -0.546518 -0.664419 -0.288647 4 6 0 -0.828432 0.696488 -0.081734 5 6 0 -2.148497 1.095717 0.193339 6 6 0 -3.178837 0.159659 0.259825 7 1 0 0.945376 -1.238117 -1.708185 8 1 0 -3.699119 -1.932710 0.111882 9 1 0 -1.381508 -2.659933 -0.369598 10 6 0 0.820812 -1.162509 -0.608217 11 6 0 0.213589 1.782314 -0.103170 12 1 0 -2.369912 2.149892 0.359077 13 1 0 -4.196639 0.481211 0.472163 14 1 0 0.337438 2.223384 0.910260 15 16 0 2.143075 -0.075214 0.019440 16 8 0 2.088753 -0.107334 1.481321 17 8 0 1.505982 1.377384 -0.553991 18 1 0 0.978663 -2.183088 -0.208053 19 1 0 -0.046569 2.585621 -0.825614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393409 0.000000 3 C 2.436217 1.408492 0.000000 4 C 2.808750 2.427461 1.405118 0.000000 5 C 2.415876 2.785473 2.428317 1.406279 0.000000 6 C 1.399777 2.417732 2.812299 2.435005 1.393638 7 H 4.229863 2.968193 2.137748 3.087788 4.316784 8 H 1.088820 2.155777 3.421678 3.897565 3.403298 9 H 2.150500 1.088828 2.164679 3.413842 3.874284 10 C 3.778593 2.485891 1.489903 2.540288 3.815610 11 C 4.311157 3.839489 2.568787 1.505086 2.477656 12 H 3.401542 3.875306 3.415355 2.163991 1.089852 13 H 2.161624 3.404638 3.900600 3.420229 2.156443 14 H 4.785295 4.431715 3.249332 2.162109 2.822318 15 S 5.165185 4.044159 2.770558 3.071744 4.451843 16 O 5.300323 4.321856 3.223008 3.405765 4.589174 17 O 5.138037 4.313736 2.907253 2.477122 3.740729 18 H 4.009675 2.637151 2.153841 3.401986 4.548715 19 H 4.818459 4.507035 3.331822 2.175658 2.770592 6 7 8 9 10 6 C 0.000000 7 H 4.778700 0.000000 8 H 2.161154 5.036510 0.000000 9 H 3.402449 3.037723 2.476287 0.000000 10 C 4.301025 1.109577 4.641285 2.673841 0.000000 11 C 3.778006 3.497798 5.399716 4.727460 3.048898 12 H 2.150637 5.171394 4.300643 4.964103 4.699828 13 H 1.088304 5.843828 2.490852 4.301199 5.389235 14 H 4.128706 4.382674 5.848446 5.332878 3.742151 15 S 5.332512 2.402398 6.131074 4.388030 1.823333 16 O 5.413948 3.571965 6.221481 4.688749 2.662187 17 O 4.908429 2.913295 6.204287 4.967043 2.631246 18 H 4.795016 1.773267 4.695391 2.413272 1.107533 19 H 4.107867 4.047698 5.885179 5.431928 3.853322 11 12 13 14 15 11 C 0.000000 12 H 2.650144 0.000000 13 H 4.634003 2.476735 0.000000 14 H 1.112169 2.763865 4.876982 0.000000 15 S 2.681111 5.043163 6.380167 3.055721 0.000000 16 O 3.098003 5.121932 6.393038 2.970768 1.463243 17 O 1.427406 4.056232 5.863105 2.055539 1.686638 18 H 4.039895 5.505389 5.860456 4.591164 2.418831 19 H 1.111265 2.644102 4.830719 1.814369 3.548055 16 17 18 19 16 O 0.000000 17 O 2.585828 0.000000 18 H 2.897419 3.615895 0.000000 19 H 4.139270 1.985959 4.916612 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 2.945190 -0.865879 -0.136149 2 6 0 1.707741 -1.442922 0.141937 3 6 0 0.553418 -0.646346 0.271759 4 6 0 0.658710 0.745996 0.114745 5 6 0 1.912097 1.317739 -0.167656 6 6 0 3.049290 0.521496 -0.290198 7 1 0 -0.822559 -1.455724 1.693576 8 1 0 3.829555 -1.493157 -0.235898 9 1 0 1.632253 -2.522977 0.257390 10 6 0 -0.733516 -1.323704 0.595485 11 6 0 -0.509764 1.690949 0.198516 12 1 0 1.996550 2.396851 -0.294791 13 1 0 4.013964 0.975952 -0.507633 14 1 0 -0.710711 2.150861 -0.793966 15 16 0 -2.194964 -0.387995 0.035874 16 8 0 -2.170425 -0.357953 -1.426855 17 8 0 -1.730983 1.110404 0.655770 18 1 0 -0.772014 -2.340217 0.157479 19 1 0 -0.335350 2.492754 0.947914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1266472 0.7417099 0.6198687 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 343.2160413840 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002829 -0.001182 0.000148 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779895530419E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 0.000016156 -0.000129798 -0.000001600 2 6 -0.000021924 -0.000044518 -0.000007546 3 6 0.000031554 0.000132672 0.000052048 4 6 0.000159530 -0.000263738 -0.000247934 5 6 -0.000075315 0.000082518 0.000041143 6 6 -0.000016200 0.000136514 0.000004031 7 1 -0.000070192 -0.000018499 0.000075364 8 1 -0.000000110 0.000007942 -0.000011555 9 1 0.000002998 -0.000002307 -0.000015893 10 6 0.000012078 0.000179669 -0.000073487 11 6 0.000316824 -0.000056681 0.000410163 12 1 0.000006425 0.000007703 0.000008196 13 1 0.000011097 -0.000002071 0.000013018 14 1 -0.000048491 -0.000086045 -0.000093989 15 16 -0.000158748 0.000477389 0.000087299 16 8 -0.000014889 -0.000036865 0.000050046 17 8 -0.000227282 -0.000371543 -0.000252859 18 1 0.000013262 -0.000024541 -0.000009482 19 1 0.000063227 0.000012198 -0.000026962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477389 RMS 0.000138590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401706 RMS 0.000074401 Search for a local minimum. Step number 34 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 29 30 31 32 33 34 DE= -2.67D-05 DEPred=-2.18D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.4656D+00 4.4651D-01 Trust test= 1.22D+00 RLast= 1.49D-01 DXMaxT set to 8.71D-01 ITU= 1 1 -1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00329 0.01089 0.01509 0.01685 Eigenvalues --- 0.02032 0.02057 0.02091 0.02122 0.02139 Eigenvalues --- 0.02168 0.03795 0.04000 0.05189 0.06568 Eigenvalues --- 0.07012 0.09152 0.09860 0.11177 0.11808 Eigenvalues --- 0.12478 0.15423 0.16003 0.16004 0.16037 Eigenvalues --- 0.17924 0.20032 0.20923 0.21999 0.22761 Eigenvalues --- 0.22847 0.24714 0.28604 0.29886 0.32606 Eigenvalues --- 0.33039 0.33155 0.34863 0.34920 0.34970 Eigenvalues --- 0.35080 0.35435 0.39647 0.40943 0.43546 Eigenvalues --- 0.43981 0.45869 0.47398 0.55106 0.56845 Eigenvalues --- 1.01380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.23957599D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40320 -0.47758 0.20875 -0.03628 -0.09809 Iteration 1 RMS(Cart)= 0.02938952 RMS(Int)= 0.00056092 Iteration 2 RMS(Cart)= 0.00069947 RMS(Int)= 0.00006176 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00006176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63316 0.00002 0.00006 -0.00018 -0.00010 2.63306 R2 2.64520 0.00014 0.00028 0.00007 0.00038 2.64558 R3 2.05757 -0.00001 -0.00002 -0.00002 -0.00004 2.05753 R4 2.66166 0.00005 0.00035 0.00020 0.00053 2.66220 R5 2.05759 0.00001 0.00008 -0.00002 0.00006 2.05765 R6 2.65529 -0.00025 -0.00090 0.00012 -0.00084 2.65445 R7 2.81551 -0.00013 0.00157 -0.00028 0.00126 2.81677 R8 2.65748 0.00008 0.00008 0.00006 0.00012 2.65760 R9 2.84420 -0.00006 -0.00014 0.00023 0.00009 2.84429 R10 2.63359 -0.00002 0.00002 -0.00020 -0.00016 2.63344 R11 2.05952 0.00001 0.00010 -0.00007 0.00003 2.05956 R12 2.05660 -0.00001 0.00001 -0.00005 -0.00004 2.05655 R13 2.09680 -0.00008 0.00060 -0.00025 0.00035 2.09715 R14 3.44560 -0.00002 -0.00106 0.00000 -0.00108 3.44452 R15 2.09293 0.00002 0.00081 0.00009 0.00089 2.09383 R16 2.10170 -0.00013 0.00026 -0.00034 -0.00008 2.10161 R17 2.69741 -0.00030 -0.00170 0.00044 -0.00123 2.69618 R18 2.09999 0.00001 0.00013 -0.00020 -0.00007 2.09991 R19 2.76513 0.00005 0.00066 0.00028 0.00093 2.76606 R20 3.18728 -0.00040 0.00301 -0.00084 0.00222 3.18950 A1 2.09262 -0.00002 -0.00007 0.00007 0.00000 2.09262 A2 2.09557 0.00001 -0.00008 0.00010 0.00002 2.09559 A3 2.09499 0.00001 0.00015 -0.00017 -0.00002 2.09497 A4 2.10831 -0.00003 0.00041 -0.00006 0.00031 2.10862 A5 2.08693 0.00002 -0.00036 0.00011 -0.00023 2.08670 A6 2.08794 0.00001 -0.00005 -0.00005 -0.00008 2.08786 A7 2.08139 0.00004 -0.00068 -0.00006 -0.00069 2.08070 A8 2.06100 0.00006 -0.00227 -0.00046 -0.00255 2.05845 A9 2.14064 -0.00011 0.00289 0.00053 0.00320 2.14385 A10 2.08529 0.00006 0.00072 0.00003 0.00079 2.08608 A11 2.16245 0.00002 -0.00151 -0.00009 -0.00178 2.16067 A12 2.03517 -0.00009 0.00068 0.00006 0.00090 2.03607 A13 2.10906 -0.00004 -0.00006 -0.00005 -0.00016 2.10890 A14 2.08869 0.00001 0.00007 -0.00012 -0.00003 2.08866 A15 2.08544 0.00003 -0.00001 0.00018 0.00019 2.08563 A16 2.08969 -0.00002 -0.00032 0.00007 -0.00024 2.08945 A17 2.09646 0.00001 0.00023 -0.00015 0.00008 2.09654 A18 2.09703 0.00001 0.00009 0.00008 0.00016 2.09719 A19 1.91606 -0.00002 -0.00142 -0.00059 -0.00195 1.91410 A20 1.97397 0.00000 0.00659 0.00095 0.00730 1.98126 A21 1.94053 -0.00002 -0.00253 -0.00027 -0.00272 1.93781 A22 1.87599 0.00003 -0.00111 0.00015 -0.00094 1.87505 A23 1.85396 -0.00001 -0.00028 -0.00006 -0.00037 1.85359 A24 1.89840 0.00001 -0.00162 -0.00023 -0.00173 1.89667 A25 1.92861 0.00001 -0.00052 0.00016 -0.00033 1.92829 A26 2.01162 0.00004 -0.00781 -0.00047 -0.00844 2.00318 A27 1.94839 -0.00002 0.00279 0.00015 0.00299 1.95138 A28 1.87494 0.00004 0.00664 0.00006 0.00674 1.88168 A29 1.90899 0.00002 -0.00038 0.00017 -0.00022 1.90877 A30 1.78412 -0.00009 -0.00039 -0.00007 -0.00040 1.78372 A31 1.87958 0.00002 -0.00055 -0.00020 -0.00074 1.87884 A32 1.69372 -0.00002 -0.00014 0.00087 0.00052 1.69424 A33 1.92256 0.00008 -0.00383 -0.00112 -0.00490 1.91765 A34 2.07024 -0.00008 -0.01224 -0.00037 -0.01274 2.05751 D1 -0.00055 0.00000 0.00045 0.00025 0.00071 0.00015 D2 3.13800 0.00000 0.00050 0.00016 0.00066 3.13866 D3 -3.13958 0.00000 0.00007 0.00015 0.00022 -3.13936 D4 -0.00103 0.00000 0.00012 0.00005 0.00018 -0.00085 D5 -0.00288 0.00001 0.00015 0.00006 0.00020 -0.00268 D6 -3.14139 0.00001 -0.00024 0.00034 0.00010 -3.14129 D7 3.13614 0.00001 0.00053 0.00016 0.00069 3.13683 D8 -0.00236 0.00001 0.00014 0.00044 0.00059 -0.00178 D9 0.00236 -0.00001 -0.00072 -0.00055 -0.00125 0.00111 D10 -3.12145 -0.00001 0.00191 -0.00099 0.00094 -3.12051 D11 -3.13619 -0.00001 -0.00077 -0.00045 -0.00121 -3.13740 D12 0.02319 -0.00002 0.00187 -0.00089 0.00098 0.02417 D13 -0.00074 0.00001 0.00039 0.00052 0.00090 0.00015 D14 3.11501 -0.00001 -0.00372 0.00052 -0.00324 3.11177 D15 3.12222 0.00002 -0.00243 0.00098 -0.00147 3.12075 D16 -0.04522 -0.00001 -0.00654 0.00098 -0.00560 -0.05082 D17 1.48680 -0.00004 -0.03816 -0.00478 -0.04293 1.44387 D18 -2.70133 -0.00001 -0.03623 -0.00438 -0.04067 -2.74200 D19 -0.55953 -0.00001 -0.03541 -0.00419 -0.03964 -0.59917 D20 -1.63636 -0.00005 -0.03538 -0.00524 -0.04061 -1.67698 D21 0.45868 -0.00002 -0.03345 -0.00483 -0.03835 0.42034 D22 2.60048 -0.00002 -0.03263 -0.00464 -0.03732 2.56317 D23 -0.00270 -0.00001 0.00020 -0.00022 -0.00001 -0.00271 D24 3.13649 -0.00002 0.00022 -0.00025 -0.00003 3.13646 D25 -3.12030 0.00001 0.00407 -0.00022 0.00387 -3.11643 D26 0.01889 0.00001 0.00409 -0.00025 0.00385 0.02274 D27 -1.96781 0.00000 0.05412 0.00356 0.05771 -1.91010 D28 0.16150 0.00008 0.05681 0.00341 0.06019 0.22169 D29 2.18673 -0.00002 0.05305 0.00312 0.05616 2.24289 D30 1.14862 -0.00003 0.05012 0.00355 0.05368 1.20230 D31 -3.00525 0.00006 0.05280 0.00341 0.05617 -2.94909 D32 -0.98002 -0.00004 0.04904 0.00312 0.05213 -0.92789 D33 0.00452 0.00000 -0.00047 -0.00007 -0.00055 0.00398 D34 -3.14016 0.00000 -0.00009 -0.00035 -0.00045 -3.14060 D35 -3.13467 0.00001 -0.00049 -0.00004 -0.00053 -3.13519 D36 0.00384 0.00000 -0.00011 -0.00032 -0.00043 0.00341 D37 1.14713 0.00000 0.02079 0.00302 0.02381 1.17095 D38 -0.83935 -0.00008 0.02515 0.00393 0.02913 -0.81022 D39 -3.01824 0.00000 0.02238 0.00297 0.02530 -2.99293 D40 1.27847 -0.00008 0.02674 0.00389 0.03062 1.30908 D41 -1.01791 0.00001 0.02065 0.00287 0.02352 -0.99439 D42 -3.00439 -0.00007 0.02501 0.00379 0.02883 -2.97556 D43 -0.77172 -0.00017 -0.06022 -0.00342 -0.06360 -0.83532 D44 1.38619 -0.00010 -0.06116 -0.00349 -0.06466 1.32154 D45 -2.88856 -0.00011 -0.05917 -0.00331 -0.06247 -2.95103 D46 1.04478 0.00012 0.02068 -0.00010 0.02047 1.06525 D47 -0.90668 0.00009 0.02238 0.00004 0.02242 -0.88426 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.110711 0.001800 NO RMS Displacement 0.029395 0.001200 NO Predicted change in Energy=-2.090950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903768 -1.195054 0.043888 2 6 0 -1.597325 -1.602644 -0.217873 3 6 0 -0.547949 -0.664914 -0.282063 4 6 0 -0.830784 0.695638 -0.077114 5 6 0 -2.152491 1.096446 0.187925 6 6 0 -3.184224 0.161512 0.246414 7 1 0 0.934794 -1.284011 -1.691022 8 1 0 -3.705204 -1.930435 0.092840 9 1 0 -1.384982 -2.659447 -0.371802 10 6 0 0.820195 -1.168010 -0.593302 11 6 0 0.214461 1.778603 -0.085681 12 1 0 -2.373870 2.150894 0.352081 13 1 0 -4.203253 0.483880 0.451393 14 1 0 0.370136 2.177332 0.940772 15 16 0 2.150092 -0.061480 -0.019347 16 8 0 2.131460 -0.067189 1.444261 17 8 0 1.485430 1.378799 -0.596002 18 1 0 0.982696 -2.173667 -0.157500 19 1 0 -0.060478 2.612267 -0.767028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393356 0.000000 3 C 2.436631 1.408775 0.000000 4 C 2.808313 2.426829 1.404672 0.000000 5 C 2.415810 2.785313 2.428546 1.406344 0.000000 6 C 1.399980 2.417862 2.812865 2.434880 1.393554 7 H 4.213358 2.946747 2.137048 3.104992 4.327626 8 H 1.088798 2.155724 3.422039 3.897106 3.403229 9 H 2.150338 1.088860 2.164910 3.413293 3.874157 10 C 3.778180 2.484805 1.490569 2.542709 3.817714 11 C 4.310774 3.838343 2.567219 1.505132 2.478439 12 H 3.401639 3.875167 3.415392 2.164046 1.089870 13 H 2.161837 3.404755 3.901144 3.420191 2.156450 14 H 4.784960 4.416060 3.227472 2.161878 2.845829 15 S 5.179815 4.056813 2.777153 3.076066 4.460490 16 O 5.346647 4.361667 3.242947 3.416339 4.613531 17 O 5.128278 4.305271 2.899991 2.469979 3.732122 18 H 4.012835 2.643146 2.152841 3.395303 4.543386 19 H 4.820537 4.519839 3.348543 2.177802 2.754300 6 7 8 9 10 6 C 0.000000 7 H 4.775929 0.000000 8 H 2.161307 5.012944 0.000000 9 H 3.402539 3.002253 2.476041 0.000000 10 C 4.302107 1.109765 4.640185 2.671376 0.000000 11 C 3.778402 3.532083 5.399315 4.726137 3.050758 12 H 2.150693 5.188459 4.300803 4.963999 4.702226 13 H 1.088282 5.840796 2.491090 4.301256 5.390283 14 H 4.144772 4.384755 5.848174 5.310153 3.707729 15 S 5.345584 2.401255 6.147362 4.401182 1.822761 16 O 5.453772 3.569687 6.274127 4.731093 2.661369 17 O 4.898684 2.931352 6.194207 4.959532 2.632257 18 H 4.793686 1.773547 4.700877 2.426481 1.108005 19 H 4.097688 4.126175 5.887236 5.449907 3.885391 11 12 13 14 15 11 C 0.000000 12 H 2.651356 0.000000 13 H 4.634754 2.476982 0.000000 14 H 1.112126 2.806568 4.901343 0.000000 15 S 2.671512 5.049633 6.394060 3.017010 0.000000 16 O 3.069618 5.139139 6.435685 2.897178 1.463738 17 O 1.426756 4.048356 5.853121 2.059905 1.687812 18 H 4.026882 5.498003 5.858956 4.529086 2.417277 19 H 1.111225 2.610949 4.814267 1.814160 3.548883 16 17 18 19 16 O 0.000000 17 O 2.582810 0.000000 18 H 2.884882 3.614558 0.000000 19 H 4.107783 1.985076 4.936081 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 2.954751 -0.861333 -0.131430 2 6 0 1.715995 -1.443511 0.129327 3 6 0 0.557452 -0.651234 0.250656 4 6 0 0.661140 0.741929 0.104200 5 6 0 1.915831 1.319480 -0.160349 6 6 0 3.056633 0.527471 -0.275613 7 1 0 -0.807000 -1.515471 1.650061 8 1 0 3.842003 -1.485455 -0.224897 9 1 0 1.642641 -2.524476 0.237726 10 6 0 -0.729401 -1.338083 0.557317 11 6 0 -0.512835 1.681062 0.176545 12 1 0 1.998247 2.399712 -0.279195 13 1 0 4.022286 0.986013 -0.479605 14 1 0 -0.737799 2.100956 -0.828395 15 16 0 -2.199973 -0.386599 0.052781 16 8 0 -2.209189 -0.326133 -1.409678 17 8 0 -1.712573 1.100305 0.685448 18 1 0 -0.771275 -2.336317 0.078309 19 1 0 -0.332841 2.512551 0.891423 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1436021 0.7383742 0.6169654 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 343.1758490161 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004002 -0.001601 0.000122 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780070829210E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 0.000041473 -0.000010817 -0.000014499 2 6 -0.000023036 -0.000053352 -0.000006279 3 6 0.000170936 -0.000153029 -0.000089565 4 6 -0.000122201 0.000063568 0.000009776 5 6 -0.000085296 0.000017842 0.000029382 6 6 0.000014664 0.000014744 0.000008660 7 1 -0.000058130 0.000000674 0.000097212 8 1 -0.000002593 0.000011738 -0.000000111 9 1 0.000005121 0.000016935 -0.000010774 10 6 -0.000136736 -0.000045947 -0.000005952 11 6 -0.000091336 0.000161765 0.000101004 12 1 0.000013109 -0.000012260 -0.000005372 13 1 0.000008802 -0.000012501 -0.000000948 14 1 0.000013136 -0.000030982 -0.000074704 15 16 0.000012466 0.000174955 -0.000136331 16 8 -0.000007128 0.000009734 0.000078019 17 8 0.000264224 -0.000147759 0.000010889 18 1 -0.000026191 0.000023642 -0.000011497 19 1 0.000008716 -0.000028950 0.000021089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264224 RMS 0.000076146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193657 RMS 0.000043103 Search for a local minimum. Step number 35 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 29 30 31 32 33 34 35 DE= -1.75D-05 DEPred=-2.09D-05 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 1.4656D+00 6.4598D-01 Trust test= 8.38D-01 RLast= 2.15D-01 DXMaxT set to 8.71D-01 ITU= 1 1 1 -1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00314 0.01108 0.01513 0.01686 Eigenvalues --- 0.02028 0.02057 0.02091 0.02121 0.02140 Eigenvalues --- 0.02166 0.03791 0.04039 0.05242 0.06540 Eigenvalues --- 0.06957 0.09156 0.09909 0.11066 0.11612 Eigenvalues --- 0.12421 0.15059 0.16003 0.16003 0.16037 Eigenvalues --- 0.17557 0.19973 0.20877 0.21998 0.22324 Eigenvalues --- 0.22775 0.24647 0.27483 0.29258 0.32649 Eigenvalues --- 0.32925 0.33153 0.34861 0.34913 0.34971 Eigenvalues --- 0.35080 0.35369 0.39613 0.40774 0.43544 Eigenvalues --- 0.44265 0.45843 0.47579 0.55275 0.55643 Eigenvalues --- 1.01334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-3.04101663D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.74615 -0.91907 0.33061 -0.14285 -0.01484 Iteration 1 RMS(Cart)= 0.01020522 RMS(Int)= 0.00007652 Iteration 2 RMS(Cart)= 0.00007640 RMS(Int)= 0.00004701 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00003 -0.00008 -0.00005 -0.00011 2.63295 R2 2.64558 0.00002 0.00005 0.00003 0.00009 2.64567 R3 2.05753 -0.00001 -0.00001 0.00001 0.00000 2.05753 R4 2.66220 0.00000 0.00020 0.00006 0.00025 2.66244 R5 2.05765 -0.00001 0.00003 -0.00003 -0.00001 2.05764 R6 2.65445 0.00013 -0.00014 0.00012 -0.00005 2.65440 R7 2.81677 -0.00016 0.00026 -0.00023 0.00006 2.81682 R8 2.65760 0.00004 0.00001 0.00011 0.00011 2.65771 R9 2.84429 0.00013 -0.00006 0.00022 0.00013 2.84442 R10 2.63344 -0.00001 -0.00011 0.00003 -0.00007 2.63336 R11 2.05956 -0.00002 0.00001 -0.00001 -0.00001 2.05955 R12 2.05655 -0.00001 -0.00002 0.00000 -0.00002 2.05653 R13 2.09715 -0.00010 0.00008 -0.00015 -0.00007 2.09709 R14 3.44452 0.00010 -0.00032 0.00046 0.00018 3.44470 R15 2.09383 -0.00003 0.00031 0.00000 0.00032 2.09414 R16 2.10161 -0.00008 -0.00009 -0.00014 -0.00023 2.10139 R17 2.69618 0.00019 -0.00011 0.00041 0.00027 2.69644 R18 2.09991 -0.00004 -0.00001 -0.00014 -0.00014 2.09977 R19 2.76606 0.00008 0.00030 0.00009 0.00039 2.76645 R20 3.18950 -0.00014 -0.00034 -0.00007 -0.00041 3.18909 A1 2.09262 0.00003 -0.00002 0.00005 0.00004 2.09266 A2 2.09559 0.00000 0.00002 0.00002 0.00004 2.09563 A3 2.09497 -0.00003 -0.00001 -0.00007 -0.00008 2.09489 A4 2.10862 -0.00002 0.00012 0.00002 0.00012 2.10874 A5 2.08670 0.00002 -0.00007 0.00005 -0.00001 2.08668 A6 2.08786 0.00000 -0.00005 -0.00007 -0.00010 2.08776 A7 2.08070 0.00001 -0.00021 -0.00006 -0.00026 2.08044 A8 2.05845 -0.00004 -0.00089 -0.00050 -0.00130 2.05715 A9 2.14385 0.00003 0.00111 0.00055 0.00156 2.14541 A10 2.08608 -0.00002 0.00013 0.00003 0.00019 2.08627 A11 2.16067 -0.00006 -0.00022 -0.00027 -0.00066 2.16001 A12 2.03607 0.00008 0.00011 0.00023 0.00046 2.03654 A13 2.10890 -0.00003 0.00005 -0.00004 -0.00003 2.10887 A14 2.08866 0.00000 -0.00006 -0.00004 -0.00008 2.08857 A15 2.08563 0.00002 0.00001 0.00008 0.00011 2.08574 A16 2.08945 0.00003 -0.00007 0.00001 -0.00006 2.08939 A17 2.09654 -0.00002 0.00002 -0.00005 -0.00004 2.09650 A18 2.09719 0.00000 0.00005 0.00005 0.00010 2.09729 A19 1.91410 -0.00004 -0.00029 -0.00015 -0.00042 1.91368 A20 1.98126 0.00004 0.00207 0.00099 0.00299 1.98425 A21 1.93781 -0.00003 -0.00089 -0.00050 -0.00137 1.93644 A22 1.87505 0.00001 -0.00017 -0.00001 -0.00017 1.87487 A23 1.85359 0.00001 -0.00014 -0.00003 -0.00018 1.85341 A24 1.89667 0.00002 -0.00070 -0.00035 -0.00101 1.89565 A25 1.92829 0.00002 0.00027 0.00005 0.00036 1.92865 A26 2.00318 0.00000 -0.00177 -0.00026 -0.00228 2.00091 A27 1.95138 0.00000 0.00045 0.00014 0.00066 1.95204 A28 1.88168 -0.00002 0.00123 0.00006 0.00136 1.88304 A29 1.90877 0.00000 -0.00007 0.00012 0.00003 1.90879 A30 1.78372 0.00001 -0.00006 -0.00010 -0.00009 1.78363 A31 1.87884 -0.00002 -0.00051 -0.00055 -0.00109 1.87775 A32 1.69424 0.00003 0.00115 0.00073 0.00177 1.69601 A33 1.91765 -0.00001 -0.00139 0.00024 -0.00112 1.91653 A34 2.05751 -0.00001 -0.00197 -0.00027 -0.00243 2.05508 D1 0.00015 0.00000 0.00016 -0.00020 -0.00004 0.00011 D2 3.13866 0.00000 -0.00001 0.00006 0.00005 3.13871 D3 -3.13936 0.00000 0.00001 -0.00003 -0.00002 -3.13938 D4 -0.00085 0.00000 -0.00016 0.00023 0.00007 -0.00078 D5 -0.00268 0.00001 0.00032 0.00049 0.00081 -0.00187 D6 -3.14129 0.00000 0.00047 -0.00008 0.00039 -3.14090 D7 3.13683 0.00000 0.00047 0.00032 0.00079 3.13762 D8 -0.00178 0.00000 0.00062 -0.00025 0.00037 -0.00141 D9 0.00111 0.00000 -0.00076 -0.00026 -0.00102 0.00009 D10 -3.12051 -0.00001 -0.00108 0.00010 -0.00098 -3.12149 D11 -3.13740 -0.00001 -0.00059 -0.00052 -0.00111 -3.13850 D12 0.02417 -0.00001 -0.00091 -0.00016 -0.00107 0.02310 D13 0.00015 0.00001 0.00088 0.00042 0.00129 0.00144 D14 3.11177 0.00000 0.00099 0.00008 0.00107 3.11284 D15 3.12075 0.00001 0.00118 0.00003 0.00121 3.12196 D16 -0.05082 0.00000 0.00130 -0.00031 0.00100 -0.04982 D17 1.44387 -0.00003 -0.01286 -0.00490 -0.01775 1.42612 D18 -2.74200 -0.00003 -0.01190 -0.00435 -0.01627 -2.75828 D19 -0.59917 0.00000 -0.01198 -0.00447 -0.01645 -0.61563 D20 -1.67698 -0.00004 -0.01317 -0.00452 -0.01769 -1.69466 D21 0.42034 -0.00004 -0.01222 -0.00398 -0.01621 0.40412 D22 2.56317 0.00000 -0.01229 -0.00409 -0.01639 2.54677 D23 -0.00271 0.00000 -0.00041 -0.00013 -0.00053 -0.00324 D24 3.13646 0.00000 -0.00048 0.00013 -0.00035 3.13611 D25 -3.11643 0.00001 -0.00052 0.00020 -0.00031 -3.11674 D26 0.02274 0.00001 -0.00059 0.00045 -0.00013 0.02262 D27 -1.91010 0.00002 0.01154 0.00421 0.01578 -1.89433 D28 0.22169 0.00000 0.01207 0.00413 0.01619 0.23789 D29 2.24289 0.00000 0.01113 0.00393 0.01503 2.25791 D30 1.20230 0.00001 0.01166 0.00388 0.01556 1.21786 D31 -2.94909 -0.00001 0.01218 0.00380 0.01598 -2.93311 D32 -0.92789 -0.00001 0.01124 0.00360 0.01481 -0.91308 D33 0.00398 0.00000 -0.00019 -0.00033 -0.00052 0.00345 D34 -3.14060 0.00000 -0.00035 0.00024 -0.00010 -3.14070 D35 -3.13519 0.00000 -0.00012 -0.00059 -0.00071 -3.13590 D36 0.00341 0.00000 -0.00028 -0.00001 -0.00029 0.00312 D37 1.17095 0.00000 0.00845 0.00446 0.01291 1.18385 D38 -0.81022 0.00000 0.00964 0.00406 0.01371 -0.79651 D39 -2.99293 -0.00002 0.00927 0.00490 0.01415 -2.97878 D40 1.30908 -0.00002 0.01046 0.00450 0.01496 1.32404 D41 -0.99439 0.00000 0.00868 0.00468 0.01335 -0.98104 D42 -2.97556 0.00000 0.00986 0.00428 0.01416 -2.96140 D43 -0.83532 0.00000 -0.01285 -0.00317 -0.01598 -0.85129 D44 1.32154 0.00000 -0.01278 -0.00324 -0.01604 1.30550 D45 -2.95103 0.00000 -0.01242 -0.00314 -0.01552 -2.96655 D46 1.06525 -0.00003 0.00253 -0.00085 0.00159 1.06683 D47 -0.88426 -0.00002 0.00298 -0.00062 0.00233 -0.88193 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.039499 0.001800 NO RMS Displacement 0.010202 0.001200 NO Predicted change in Energy=-5.050844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905629 -1.194449 0.038551 2 6 0 -1.598671 -1.602085 -0.220231 3 6 0 -0.548565 -0.664684 -0.279990 4 6 0 -0.831845 0.695711 -0.074784 5 6 0 -2.154113 1.096620 0.187598 6 6 0 -3.186195 0.161919 0.242590 7 1 0 0.931129 -1.302695 -1.683239 8 1 0 -3.707506 -1.929569 0.084048 9 1 0 -1.386326 -2.658703 -0.375391 10 6 0 0.819746 -1.169937 -0.587123 11 6 0 0.214202 1.778015 -0.080221 12 1 0 -2.375515 2.150986 0.352236 13 1 0 -4.205629 0.484210 0.445611 14 1 0 0.379674 2.164942 0.949083 15 16 0 2.152863 -0.056569 -0.033936 16 8 0 2.149883 -0.056155 1.430005 17 8 0 1.479018 1.380371 -0.607625 18 1 0 0.983585 -2.169053 -0.136598 19 1 0 -0.065168 2.619643 -0.749747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393296 0.000000 3 C 2.436775 1.408905 0.000000 4 C 2.808225 2.426735 1.404647 0.000000 5 C 2.415779 2.785291 2.428706 1.406401 0.000000 6 C 1.400030 2.417881 2.813087 2.434877 1.393515 7 H 4.206779 2.937671 2.136741 3.112689 4.333066 8 H 1.088796 2.155694 3.422187 3.897018 3.403171 9 H 2.150272 1.088856 2.164961 3.413196 3.874133 10 C 3.777630 2.483969 1.490600 2.543795 3.818548 11 C 4.310800 3.838122 2.566807 1.505200 2.478899 12 H 3.401669 3.875144 3.415472 2.164043 1.089867 13 H 2.161850 3.404732 3.901355 3.420228 2.156464 14 H 4.786208 4.412667 3.221650 2.162110 2.853287 15 S 5.185399 4.061691 2.779939 3.078324 4.464186 16 O 5.365637 4.377766 3.252078 3.423507 4.625673 17 O 5.125658 4.303171 2.898393 2.468353 3.729951 18 H 4.013292 2.645088 2.152015 3.392120 4.540360 19 H 4.820470 4.522720 3.352782 2.178275 2.749891 6 7 8 9 10 6 C 0.000000 7 H 4.775592 0.000000 8 H 2.161301 5.003320 0.000000 9 H 3.402549 2.986607 2.476004 0.000000 10 C 4.302306 1.109730 4.639345 2.669832 0.000000 11 C 3.778713 3.546043 5.399348 4.725810 3.051894 12 H 2.150723 5.196630 4.300820 4.963974 4.703256 13 H 1.088271 5.840489 2.491020 4.301211 5.390467 14 H 4.150500 4.388363 5.849644 5.304765 3.697974 15 S 5.350677 2.401180 6.153533 4.406081 1.822857 16 O 5.470946 3.568125 6.295259 4.747366 2.660561 17 O 4.896091 2.942102 6.191457 4.957644 2.634223 18 H 4.792106 1.773535 4.702379 2.431718 1.108173 19 H 4.094624 4.153161 5.887034 5.454038 3.894925 11 12 13 14 15 11 C 0.000000 12 H 2.651935 0.000000 13 H 4.635228 2.477132 0.000000 14 H 1.112007 2.819128 4.909516 0.000000 15 S 2.669503 5.052586 6.399440 3.007596 0.000000 16 O 3.064608 5.149008 6.453958 2.880660 1.463944 17 O 1.426897 4.046307 5.850438 2.060935 1.687596 18 H 4.021750 5.494109 5.857193 4.508538 2.416679 19 H 1.111149 2.602250 4.809613 1.814018 3.548824 16 17 18 19 16 O 0.000000 17 O 2.581784 0.000000 18 H 2.877296 3.614654 0.000000 19 H 4.100935 1.985070 4.940388 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 2.958307 -0.860271 -0.128897 2 6 0 1.719017 -1.443685 0.126178 3 6 0 0.559121 -0.652542 0.243431 4 6 0 0.662650 0.740906 0.099843 5 6 0 1.917914 1.319786 -0.159336 6 6 0 3.059679 0.528786 -0.271479 7 1 0 -0.801144 -1.538660 1.632724 8 1 0 3.846487 -1.483532 -0.219219 9 1 0 1.646144 -2.524797 0.233390 10 6 0 -0.727666 -1.342749 0.542898 11 6 0 -0.512709 1.678604 0.169698 12 1 0 1.999882 2.400261 -0.276233 13 1 0 4.025757 0.988198 -0.471400 14 1 0 -0.744995 2.087725 -0.837885 15 16 0 -2.201871 -0.385591 0.059810 16 8 0 -2.225721 -0.317894 -1.402374 17 8 0 -1.706575 1.098220 0.693029 18 1 0 -0.770845 -2.332987 0.047306 19 1 0 -0.330859 2.517643 0.875102 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1493818 0.7369116 0.6156074 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 343.1292521613 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001106 -0.000642 0.000107 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079826745E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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 0.000027208 0.000009845 0.000002966 2 6 -0.000018320 -0.000030480 -0.000008652 3 6 0.000108821 -0.000103129 -0.000064681 4 6 -0.000107626 0.000073464 0.000045744 5 6 -0.000030492 -0.000000045 0.000008084 6 6 0.000019613 -0.000001473 -0.000013113 7 1 -0.000038581 0.000016240 0.000074969 8 1 -0.000002542 0.000007381 0.000003392 9 1 0.000002033 0.000010952 -0.000001605 10 6 -0.000066747 -0.000042719 -0.000018769 11 6 -0.000104121 0.000094456 0.000004532 12 1 0.000011447 -0.000014639 -0.000004468 13 1 0.000007164 -0.000008687 0.000001806 14 1 0.000014471 -0.000011493 -0.000033167 15 16 0.000011800 0.000013428 -0.000105324 16 8 -0.000003995 0.000029455 0.000044277 17 8 0.000184615 -0.000031875 0.000049575 18 1 -0.000014406 0.000014664 -0.000004961 19 1 -0.000000342 -0.000025344 0.000019394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184615 RMS 0.000049325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140119 RMS 0.000027257 Search for a local minimum. Step number 36 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 30 31 32 33 34 35 36 DE= -9.00D-07 DEPred=-5.05D-07 R= 1.78D+00 Trust test= 1.78D+00 RLast= 7.15D-02 DXMaxT set to 8.71D-01 ITU= 0 1 1 1 -1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00289 0.01140 0.01524 0.01692 Eigenvalues --- 0.02024 0.02059 0.02091 0.02121 0.02142 Eigenvalues --- 0.02167 0.03835 0.04112 0.05287 0.06524 Eigenvalues --- 0.06903 0.09167 0.09927 0.10993 0.11601 Eigenvalues --- 0.12403 0.14938 0.16001 0.16003 0.16038 Eigenvalues --- 0.17576 0.19931 0.20786 0.21998 0.22235 Eigenvalues --- 0.22793 0.24634 0.26859 0.29183 0.32589 Eigenvalues --- 0.32811 0.33143 0.34851 0.34892 0.34971 Eigenvalues --- 0.35081 0.35335 0.39305 0.40763 0.43522 Eigenvalues --- 0.43942 0.45736 0.47547 0.50397 0.55594 Eigenvalues --- 1.01103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.40408700D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30238 -0.09424 -0.53314 0.38249 -0.05749 Iteration 1 RMS(Cart)= 0.00232989 RMS(Int)= 0.00007156 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00007140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63295 -0.00002 -0.00006 0.00000 -0.00008 2.63287 R2 2.64567 -0.00001 -0.00004 0.00004 -0.00004 2.64564 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66244 0.00000 0.00001 0.00002 0.00005 2.66249 R5 2.05764 -0.00001 -0.00002 -0.00002 -0.00004 2.05760 R6 2.65440 0.00010 0.00019 -0.00002 0.00023 2.65462 R7 2.81682 -0.00009 -0.00028 -0.00006 -0.00037 2.81646 R8 2.65771 -0.00001 -0.00002 -0.00001 -0.00001 2.65770 R9 2.84442 0.00007 0.00004 0.00000 0.00008 2.84450 R10 2.63336 -0.00002 -0.00006 0.00001 -0.00006 2.63330 R11 2.05955 -0.00002 -0.00003 -0.00002 -0.00005 2.05950 R12 2.05653 -0.00001 -0.00002 0.00001 -0.00001 2.05652 R13 2.09709 -0.00008 -0.00020 -0.00010 -0.00030 2.09679 R14 3.44470 0.00005 0.00024 0.00005 0.00026 3.44496 R15 2.09414 -0.00002 -0.00003 -0.00003 -0.00007 2.09408 R16 2.10139 -0.00003 -0.00016 0.00000 -0.00016 2.10123 R17 2.69644 0.00014 0.00042 0.00007 0.00053 2.69697 R18 2.09977 -0.00003 -0.00009 -0.00006 -0.00014 2.09962 R19 2.76645 0.00004 0.00002 0.00002 0.00004 2.76649 R20 3.18909 -0.00004 -0.00057 -0.00021 -0.00081 3.18828 A1 2.09266 0.00002 0.00005 0.00000 0.00004 2.09270 A2 2.09563 0.00000 0.00002 0.00004 0.00007 2.09570 A3 2.09489 -0.00002 -0.00007 -0.00004 -0.00010 2.09479 A4 2.10874 -0.00002 -0.00007 -0.00002 -0.00005 2.10868 A5 2.08668 0.00001 0.00007 0.00004 0.00009 2.08677 A6 2.08776 0.00000 0.00000 -0.00002 -0.00004 2.08772 A7 2.08044 0.00000 0.00004 0.00000 0.00003 2.08047 A8 2.05715 -0.00003 0.00004 0.00006 -0.00006 2.05709 A9 2.14541 0.00003 -0.00007 -0.00007 0.00004 2.14545 A10 2.08627 -0.00001 -0.00006 0.00003 -0.00008 2.08619 A11 2.16001 -0.00004 -0.00002 0.00000 0.00023 2.16024 A12 2.03654 0.00004 0.00010 -0.00003 -0.00014 2.03640 A13 2.10887 -0.00001 -0.00002 -0.00003 0.00000 2.10887 A14 2.08857 0.00000 -0.00003 -0.00003 -0.00008 2.08849 A15 2.08574 0.00002 0.00005 0.00006 0.00008 2.08582 A16 2.08939 0.00002 0.00006 0.00001 0.00007 2.08946 A17 2.09650 -0.00002 -0.00006 -0.00003 -0.00010 2.09641 A18 2.09729 0.00000 0.00000 0.00002 0.00003 2.09732 A19 1.91368 -0.00003 0.00003 -0.00003 -0.00003 1.91365 A20 1.98425 0.00002 -0.00034 -0.00005 -0.00023 1.98402 A21 1.93644 -0.00002 0.00011 -0.00001 0.00004 1.93648 A22 1.87487 0.00000 0.00022 0.00000 0.00020 1.87507 A23 1.85341 0.00001 -0.00001 0.00007 0.00008 1.85349 A24 1.89565 0.00001 0.00000 0.00003 -0.00004 1.89561 A25 1.92865 0.00001 0.00021 0.00001 0.00016 1.92881 A26 2.00091 0.00000 0.00077 0.00004 0.00113 2.00204 A27 1.95204 0.00000 -0.00033 0.00002 -0.00039 1.95165 A28 1.88304 -0.00002 -0.00098 0.00000 -0.00107 1.88197 A29 1.90879 0.00000 0.00013 0.00003 0.00018 1.90897 A30 1.78363 0.00001 0.00015 -0.00011 -0.00007 1.78356 A31 1.87775 0.00000 -0.00022 0.00008 -0.00012 1.87763 A32 1.69601 0.00002 0.00071 -0.00007 0.00084 1.69685 A33 1.91653 -0.00003 0.00004 0.00007 0.00006 1.91660 A34 2.05508 0.00000 0.00150 0.00006 0.00183 2.05691 D1 0.00011 0.00000 -0.00001 0.00010 0.00009 0.00020 D2 3.13871 0.00000 -0.00009 0.00009 -0.00001 3.13871 D3 -3.13938 0.00000 0.00002 0.00010 0.00013 -3.13925 D4 -0.00078 0.00000 -0.00005 0.00010 0.00004 -0.00074 D5 -0.00187 0.00000 0.00006 -0.00002 0.00005 -0.00183 D6 -3.14090 0.00000 0.00017 -0.00002 0.00015 -3.14075 D7 3.13762 0.00000 0.00002 -0.00002 0.00000 3.13762 D8 -0.00141 0.00000 0.00014 -0.00003 0.00011 -0.00130 D9 0.00009 0.00000 -0.00005 -0.00015 -0.00022 -0.00012 D10 -3.12149 0.00000 -0.00074 0.00005 -0.00071 -3.12220 D11 -3.13850 0.00000 0.00003 -0.00015 -0.00013 -3.13863 D12 0.02310 0.00000 -0.00066 0.00005 -0.00062 0.02248 D13 0.00144 0.00000 0.00007 0.00013 0.00021 0.00166 D14 3.11284 0.00000 0.00099 -0.00004 0.00098 3.11382 D15 3.12196 0.00000 0.00079 -0.00008 0.00073 3.12269 D16 -0.04982 0.00000 0.00171 -0.00025 0.00149 -0.04833 D17 1.42612 -0.00001 0.00165 0.00038 0.00204 1.42816 D18 -2.75828 -0.00001 0.00174 0.00033 0.00212 -2.75616 D19 -0.61563 0.00000 0.00157 0.00032 0.00192 -0.61370 D20 -1.69466 -0.00002 0.00094 0.00059 0.00153 -1.69314 D21 0.40412 -0.00002 0.00103 0.00054 0.00161 0.40573 D22 2.54677 0.00000 0.00085 0.00053 0.00142 2.54819 D23 -0.00324 0.00000 -0.00002 -0.00006 -0.00009 -0.00333 D24 3.13611 0.00000 -0.00001 -0.00007 -0.00008 3.13603 D25 -3.11674 0.00000 -0.00088 0.00010 -0.00080 -3.11754 D26 0.02262 0.00000 -0.00087 0.00009 -0.00079 0.02182 D27 -1.89433 0.00001 -0.00539 -0.00026 -0.00570 -1.90002 D28 0.23789 -0.00001 -0.00597 -0.00022 -0.00616 0.23173 D29 2.25791 0.00000 -0.00548 -0.00032 -0.00577 2.25214 D30 1.21786 0.00001 -0.00449 -0.00043 -0.00496 1.21291 D31 -2.93311 -0.00001 -0.00507 -0.00039 -0.00542 -2.93853 D32 -0.91308 0.00000 -0.00458 -0.00049 -0.00503 -0.91811 D33 0.00345 0.00000 -0.00004 0.00000 -0.00005 0.00341 D34 -3.14070 0.00000 -0.00016 0.00001 -0.00015 -3.14085 D35 -3.13590 0.00000 -0.00005 0.00001 -0.00005 -3.13596 D36 0.00312 0.00000 -0.00016 0.00001 -0.00016 0.00297 D37 1.18385 -0.00001 0.00011 -0.00034 -0.00023 1.18363 D38 -0.79651 0.00001 -0.00016 -0.00041 -0.00060 -0.79711 D39 -2.97878 -0.00003 0.00010 -0.00040 -0.00027 -2.97905 D40 1.32404 -0.00001 -0.00017 -0.00047 -0.00064 1.32340 D41 -0.98104 -0.00001 0.00021 -0.00031 -0.00009 -0.98113 D42 -2.96140 0.00001 -0.00006 -0.00038 -0.00046 -2.96187 D43 -0.85129 0.00002 0.00693 0.00027 0.00714 -0.84415 D44 1.30550 0.00002 0.00697 0.00032 0.00732 1.31281 D45 -2.96655 0.00001 0.00680 0.00030 0.00707 -2.95948 D46 1.06683 -0.00004 -0.00396 -0.00001 -0.00384 1.06300 D47 -0.88193 -0.00004 -0.00403 -0.00009 -0.00409 -0.88602 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.010406 0.001800 NO RMS Displacement 0.002331 0.001200 NO Predicted change in Energy=-1.154566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905282 -1.194562 0.039048 2 6 0 -1.598511 -1.602056 -0.220688 3 6 0 -0.548480 -0.664546 -0.280640 4 6 0 -0.831754 0.695893 -0.074896 5 6 0 -2.153908 1.096533 0.188445 6 6 0 -3.185804 0.161693 0.243762 7 1 0 0.931536 -1.300528 -1.684003 8 1 0 -3.707155 -1.929675 0.084828 9 1 0 -1.386141 -2.658573 -0.376372 10 6 0 0.819630 -1.169714 -0.587866 11 6 0 0.213866 1.778662 -0.081628 12 1 0 -2.375259 2.150806 0.353556 13 1 0 -4.205136 0.483727 0.447661 14 1 0 0.376468 2.169694 0.946490 15 16 0 2.152683 -0.057566 -0.031626 16 8 0 2.148343 -0.059753 1.432332 17 8 0 1.481288 1.380803 -0.603338 18 1 0 0.982908 -2.169615 -0.138971 19 1 0 -0.064356 2.617295 -0.755254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393257 0.000000 3 C 2.436726 1.408931 0.000000 4 C 2.808260 2.426879 1.404767 0.000000 5 C 2.415781 2.785361 2.428752 1.406397 0.000000 6 C 1.400011 2.417856 2.813032 2.434844 1.393483 7 H 4.207292 2.938257 2.136434 3.111932 4.332659 8 H 1.088800 2.155702 3.422185 3.897057 3.403123 9 H 2.150277 1.088837 2.164944 3.413308 3.874184 10 C 3.777381 2.483777 1.490405 2.543757 3.818437 11 C 4.310883 3.838399 2.567108 1.505243 2.478830 12 H 3.401666 3.875186 3.415484 2.163965 1.089839 13 H 2.161768 3.404655 3.901293 3.420202 2.156446 14 H 4.786602 4.414628 3.224017 2.162202 2.851160 15 S 5.184667 4.061115 2.779697 3.078383 4.463979 16 O 5.363596 4.376081 3.251599 3.423991 4.625323 17 O 5.127100 4.304536 2.899576 2.469517 3.731271 18 H 4.012535 2.644338 2.151848 3.392380 4.540323 19 H 4.819962 4.521318 3.351136 2.177974 2.751275 6 7 8 9 10 6 C 0.000000 7 H 4.775653 0.000000 8 H 2.161224 5.004203 0.000000 9 H 3.402537 2.987610 2.476106 0.000000 10 C 4.302064 1.109573 4.639164 2.669617 0.000000 11 C 3.778654 3.544583 5.399433 4.726092 3.052237 12 H 2.150723 5.195983 4.300754 4.963997 4.703131 13 H 1.088263 5.840630 2.490812 4.301141 5.390219 14 H 4.149178 4.389764 5.850065 5.307439 3.701659 15 S 5.350081 2.401355 6.152728 4.405379 1.822994 16 O 5.469448 3.568148 6.292792 4.745297 2.660580 17 O 4.897505 2.942719 6.192961 4.958852 2.634989 18 H 4.791622 1.773436 4.701525 2.430602 1.108137 19 H 4.095296 4.147735 5.886481 5.452104 3.892413 11 12 13 14 15 11 C 0.000000 12 H 2.651687 0.000000 13 H 4.635147 2.477188 0.000000 14 H 1.111923 2.814947 4.907383 0.000000 15 S 2.670814 5.052477 6.398795 3.012031 0.000000 16 O 3.068232 5.149106 6.452258 2.888947 1.463966 17 O 1.427176 4.047406 5.851902 2.060325 1.687166 18 H 4.022885 5.494169 5.856633 4.513933 2.416744 19 H 1.111073 2.605253 4.810943 1.814002 3.548771 16 17 18 19 16 O 0.000000 17 O 2.581494 0.000000 18 H 2.877281 3.615174 0.000000 19 H 4.104650 1.985196 4.938731 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 2.957799 -0.860692 -0.129142 2 6 0 1.718650 -1.443670 0.127398 3 6 0 0.559012 -0.652153 0.244981 4 6 0 0.662758 0.741304 0.100470 5 6 0 1.917968 1.319626 -0.160190 6 6 0 3.059368 0.528221 -0.272789 7 1 0 -0.801606 -1.535675 1.635110 8 1 0 3.845817 -1.484137 -0.219843 9 1 0 1.645562 -2.524665 0.235438 10 6 0 -0.727638 -1.341917 0.545092 11 6 0 -0.512003 1.679714 0.171735 12 1 0 2.000073 2.399978 -0.277865 13 1 0 4.025396 0.987159 -0.473995 14 1 0 -0.742153 2.093004 -0.834543 15 16 0 -2.201627 -0.385648 0.059076 16 8 0 -2.224206 -0.320723 -1.403275 17 8 0 -1.708496 1.099418 0.689894 18 1 0 -0.770473 -2.333054 0.051351 19 1 0 -0.330460 2.515596 0.880837 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1481299 0.7369999 0.6156397 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 343.1176177086 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000320 0.000079 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081846178E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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 -0.000004799 -0.000006272 -0.000000711 2 6 0.000008928 0.000001848 0.000000948 3 6 -0.000009609 0.000018070 0.000017752 4 6 0.000014116 -0.000028828 -0.000028373 5 6 0.000005403 0.000012098 0.000001724 6 6 -0.000005372 0.000003762 0.000001351 7 1 -0.000005804 0.000003628 0.000004394 8 1 -0.000000091 -0.000000408 -0.000000320 9 1 -0.000000897 0.000000225 -0.000000998 10 6 0.000010578 0.000022488 -0.000013694 11 6 0.000035878 -0.000027352 0.000025860 12 1 -0.000000956 0.000000574 0.000000493 13 1 -0.000000051 0.000001052 0.000000561 14 1 -0.000004587 -0.000005215 0.000000855 15 16 -0.000014588 0.000023478 0.000026646 16 8 -0.000000435 -0.000005470 -0.000001663 17 8 -0.000035618 -0.000016264 -0.000030356 18 1 0.000004501 -0.000002094 0.000000304 19 1 0.000003403 0.000004679 -0.000004774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035878 RMS 0.000013644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036975 RMS 0.000007713 Search for a local minimum. Step number 37 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 30 31 32 33 34 35 36 37 DE= -2.02D-07 DEPred=-1.15D-07 R= 1.75D+00 Trust test= 1.75D+00 RLast= 2.01D-02 DXMaxT set to 8.71D-01 ITU= 0 0 1 1 1 -1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00339 0.01105 0.01518 0.01696 Eigenvalues --- 0.02018 0.02059 0.02090 0.02121 0.02143 Eigenvalues --- 0.02165 0.03836 0.03925 0.05258 0.06494 Eigenvalues --- 0.06882 0.09127 0.09924 0.11050 0.11619 Eigenvalues --- 0.12405 0.14949 0.15997 0.16003 0.16037 Eigenvalues --- 0.17651 0.19601 0.20326 0.21998 0.22252 Eigenvalues --- 0.22755 0.24623 0.26455 0.29051 0.32044 Eigenvalues --- 0.32792 0.33116 0.34760 0.34882 0.34969 Eigenvalues --- 0.35082 0.35340 0.37839 0.40714 0.41934 Eigenvalues --- 0.43598 0.45526 0.46763 0.48498 0.55622 Eigenvalues --- 1.00904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.52512968D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88615 0.08237 0.12284 -0.14521 0.05385 Iteration 1 RMS(Cart)= 0.00141187 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00001 0.00000 0.00000 0.00001 2.63288 R2 2.64564 0.00001 0.00002 0.00000 0.00003 2.64566 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66249 0.00000 0.00002 -0.00001 0.00000 2.66250 R5 2.05760 0.00000 0.00001 -0.00001 0.00000 2.05760 R6 2.65462 -0.00004 -0.00006 0.00000 -0.00006 2.65456 R7 2.81646 0.00000 0.00010 -0.00003 0.00007 2.81653 R8 2.65770 0.00000 0.00000 0.00000 0.00000 2.65770 R9 2.84450 -0.00002 0.00000 0.00001 0.00001 2.84451 R10 2.63330 0.00000 -0.00001 0.00001 0.00001 2.63331 R11 2.05950 0.00000 0.00000 -0.00001 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09679 -0.00001 0.00003 -0.00002 0.00001 2.09680 R14 3.44496 -0.00001 -0.00009 0.00002 -0.00007 3.44489 R15 2.09408 0.00000 0.00004 -0.00002 0.00002 2.09410 R16 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 R17 2.69697 -0.00004 -0.00012 0.00005 -0.00008 2.69689 R18 2.09962 0.00001 0.00001 -0.00001 0.00000 2.09962 R19 2.76649 0.00000 0.00004 0.00000 0.00004 2.76653 R20 3.18828 -0.00002 0.00028 -0.00006 0.00023 3.18851 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09270 A2 2.09570 0.00000 -0.00001 0.00001 0.00000 2.09570 A3 2.09479 0.00000 0.00000 -0.00001 -0.00001 2.09478 A4 2.10868 0.00000 0.00000 -0.00001 0.00000 2.10868 A5 2.08677 0.00000 -0.00001 0.00001 0.00000 2.08677 A6 2.08772 0.00000 0.00001 0.00000 0.00001 2.08773 A7 2.08047 0.00000 -0.00003 0.00000 -0.00002 2.08044 A8 2.05709 0.00001 -0.00007 0.00003 -0.00004 2.05705 A9 2.14545 -0.00001 0.00010 -0.00004 0.00005 2.14551 A10 2.08619 0.00001 0.00005 0.00001 0.00007 2.08626 A11 2.16024 0.00000 -0.00014 -0.00003 -0.00018 2.16006 A12 2.03640 -0.00001 0.00008 0.00002 0.00010 2.03651 A13 2.10887 0.00000 -0.00002 -0.00002 -0.00004 2.10883 A14 2.08849 0.00000 0.00001 0.00000 0.00002 2.08851 A15 2.08582 0.00000 0.00001 0.00001 0.00002 2.08584 A16 2.08946 0.00000 -0.00001 0.00000 -0.00001 2.08945 A17 2.09641 0.00000 0.00001 -0.00001 0.00000 2.09641 A18 2.09732 0.00000 0.00000 0.00001 0.00001 2.09733 A19 1.91365 0.00000 -0.00014 -0.00003 -0.00017 1.91349 A20 1.98402 0.00000 0.00031 -0.00002 0.00028 1.98430 A21 1.93648 0.00000 -0.00008 0.00002 -0.00006 1.93642 A22 1.87507 0.00000 -0.00005 0.00000 -0.00005 1.87502 A23 1.85349 0.00000 -0.00002 0.00003 0.00000 1.85349 A24 1.89561 -0.00001 -0.00003 0.00001 -0.00002 1.89559 A25 1.92881 0.00000 -0.00007 0.00000 -0.00007 1.92874 A26 2.00204 0.00001 -0.00054 0.00004 -0.00051 2.00153 A27 1.95165 0.00000 0.00020 -0.00001 0.00020 1.95185 A28 1.88197 0.00000 0.00043 -0.00002 0.00041 1.88237 A29 1.90897 0.00000 -0.00002 0.00001 -0.00001 1.90896 A30 1.78356 -0.00001 0.00001 -0.00001 0.00001 1.78357 A31 1.87763 0.00000 0.00003 -0.00001 0.00002 1.87765 A32 1.69685 -0.00001 -0.00015 -0.00007 -0.00023 1.69662 A33 1.91660 0.00001 -0.00032 0.00009 -0.00022 1.91638 A34 2.05691 -0.00001 -0.00090 0.00001 -0.00090 2.05601 D1 0.00020 0.00000 0.00006 -0.00002 0.00004 0.00023 D2 3.13871 0.00000 0.00005 0.00003 0.00007 3.13878 D3 -3.13925 0.00000 0.00001 0.00001 0.00002 -3.13923 D4 -0.00074 0.00000 0.00001 0.00005 0.00006 -0.00069 D5 -0.00183 0.00000 -0.00007 0.00005 -0.00002 -0.00185 D6 -3.14075 0.00000 -0.00004 0.00000 -0.00004 -3.14080 D7 3.13762 0.00000 -0.00003 0.00002 -0.00001 3.13761 D8 -0.00130 0.00000 0.00000 -0.00002 -0.00003 -0.00133 D9 -0.00012 0.00000 0.00003 -0.00004 -0.00001 -0.00013 D10 -3.12220 0.00000 0.00021 0.00006 0.00026 -3.12194 D11 -3.13863 0.00000 0.00004 -0.00009 -0.00005 -3.13868 D12 0.02248 0.00000 0.00021 0.00001 0.00022 0.02271 D13 0.00166 0.00000 -0.00011 0.00008 -0.00003 0.00163 D14 3.11382 0.00000 -0.00043 -0.00001 -0.00044 3.11338 D15 3.12269 0.00000 -0.00029 -0.00002 -0.00031 3.12238 D16 -0.04833 0.00000 -0.00062 -0.00011 -0.00073 -0.04906 D17 1.42816 0.00000 -0.00189 0.00025 -0.00163 1.42653 D18 -2.75616 0.00000 -0.00184 0.00022 -0.00163 -2.75779 D19 -0.61370 0.00000 -0.00172 0.00023 -0.00150 -0.61520 D20 -1.69314 0.00000 -0.00171 0.00036 -0.00135 -1.69448 D21 0.40573 0.00000 -0.00166 0.00032 -0.00134 0.40439 D22 2.54819 0.00000 -0.00154 0.00033 -0.00121 2.54698 D23 -0.00333 0.00000 0.00009 -0.00005 0.00004 -0.00329 D24 3.13603 0.00000 0.00007 -0.00003 0.00004 3.13608 D25 -3.11754 0.00000 0.00040 0.00003 0.00043 -3.11711 D26 0.02182 0.00000 0.00038 0.00005 0.00043 0.02225 D27 -1.90002 0.00000 0.00342 -0.00014 0.00329 -1.89674 D28 0.23173 0.00001 0.00354 -0.00014 0.00340 0.23513 D29 2.25214 0.00000 0.00334 -0.00013 0.00321 2.25535 D30 1.21291 0.00000 0.00310 -0.00022 0.00288 1.21579 D31 -2.93853 0.00001 0.00322 -0.00023 0.00300 -2.93553 D32 -0.91811 0.00000 0.00302 -0.00022 0.00280 -0.91531 D33 0.00341 0.00000 0.00000 -0.00001 -0.00001 0.00340 D34 -3.14085 0.00000 -0.00003 0.00003 0.00001 -3.14084 D35 -3.13596 0.00000 0.00002 -0.00003 -0.00002 -3.13597 D36 0.00297 0.00000 -0.00001 0.00002 0.00000 0.00297 D37 1.18363 0.00000 0.00077 -0.00020 0.00056 1.18419 D38 -0.79711 -0.00001 0.00116 -0.00028 0.00089 -0.79622 D39 -2.97905 0.00000 0.00075 -0.00025 0.00050 -2.97855 D40 1.32340 -0.00001 0.00115 -0.00033 0.00082 1.32422 D41 -0.98113 0.00000 0.00068 -0.00022 0.00046 -0.98067 D42 -2.96187 -0.00001 0.00108 -0.00029 0.00079 -2.96108 D43 -0.84415 -0.00002 -0.00379 0.00013 -0.00365 -0.84781 D44 1.31281 -0.00001 -0.00391 0.00013 -0.00378 1.30903 D45 -2.95948 -0.00001 -0.00376 0.00013 -0.00363 -2.96311 D46 1.06300 0.00001 0.00150 0.00004 0.00153 1.06453 D47 -0.88602 0.00001 0.00162 0.00005 0.00167 -0.88436 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006016 0.001800 NO RMS Displacement 0.001412 0.001200 NO Predicted change in Energy=-8.433699D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905485 -1.194507 0.038630 2 6 0 -1.598630 -1.602078 -0.220583 3 6 0 -0.548545 -0.664606 -0.280256 4 6 0 -0.831880 0.695827 -0.074781 5 6 0 -2.154107 1.096598 0.187993 6 6 0 -3.186055 0.161797 0.243050 7 1 0 0.930985 -1.302155 -1.683295 8 1 0 -3.707397 -1.929587 0.084219 9 1 0 -1.386249 -2.658615 -0.376105 10 6 0 0.819618 -1.169869 -0.587273 11 6 0 0.214017 1.778340 -0.080752 12 1 0 -2.375464 2.150907 0.352852 13 1 0 -4.205458 0.483885 0.446500 14 1 0 0.378298 2.166986 0.948006 15 16 0 2.152911 -0.056939 -0.033291 16 8 0 2.149825 -0.057623 1.430693 17 8 0 1.480169 1.380705 -0.605595 18 1 0 0.983210 -2.169159 -0.137102 19 1 0 -0.064826 2.618613 -0.752070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393261 0.000000 3 C 2.436729 1.408933 0.000000 4 C 2.808213 2.426836 1.404733 0.000000 5 C 2.415790 2.785381 2.428770 1.406397 0.000000 6 C 1.400025 2.417877 2.813050 2.434819 1.393485 7 H 4.206557 2.937420 2.136351 3.112385 4.332843 8 H 1.088799 2.155705 3.422187 3.897009 3.403127 9 H 2.150278 1.088835 2.164949 3.413268 3.874201 10 C 3.777400 2.483785 1.490443 2.543799 3.818501 11 C 4.310843 3.838290 2.566961 1.505248 2.478913 12 H 3.401685 3.875204 3.415491 2.163974 1.089837 13 H 2.161779 3.404672 3.901309 3.420187 2.156452 14 H 4.786422 4.413580 3.222666 2.162159 2.852442 15 S 5.185229 4.061600 2.779949 3.078531 4.464305 16 O 5.365306 4.377553 3.252227 3.424136 4.626053 17 O 5.126471 4.303979 2.899108 2.469088 3.730745 18 H 4.012827 2.644702 2.151848 3.392135 4.540222 19 H 4.820212 4.522087 3.352032 2.178119 2.750517 6 7 8 9 10 6 C 0.000000 7 H 4.775352 0.000000 8 H 2.161229 5.003236 0.000000 9 H 3.402555 2.986353 2.476108 0.000000 10 C 4.302114 1.109580 4.639174 2.669608 0.000000 11 C 3.778697 3.545650 5.399392 4.725955 3.052090 12 H 2.150738 5.196359 4.300772 4.964013 4.703184 13 H 1.088262 5.840292 2.490815 4.301153 5.390267 14 H 4.149982 4.389094 5.849867 5.305970 3.699519 15 S 5.350585 2.401286 6.153359 4.405893 1.822959 16 O 5.470855 3.568102 6.294784 4.746947 2.660588 17 O 4.896895 2.942920 6.192311 4.958339 2.634785 18 H 4.791727 1.773453 4.701934 2.431261 1.108150 19 H 4.094909 4.151053 5.886750 5.453132 3.893841 11 12 13 14 15 11 C 0.000000 12 H 2.651836 0.000000 13 H 4.635232 2.477218 0.000000 14 H 1.111925 2.817388 4.908681 0.000000 15 S 2.670170 5.052710 6.399339 3.009657 0.000000 16 O 3.066362 5.149524 6.453797 2.884472 1.463987 17 O 1.427135 4.046943 5.851286 2.060591 1.687286 18 H 4.022137 5.493972 5.856749 4.510602 2.416702 19 H 1.111072 2.603585 4.810246 1.813997 3.548743 16 17 18 19 16 O 0.000000 17 O 2.581413 0.000000 18 H 2.877075 3.614967 0.000000 19 H 4.102606 1.985165 4.939568 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 2.958174 -0.860444 -0.128971 2 6 0 1.718971 -1.443696 0.126705 3 6 0 0.559159 -0.652383 0.243976 4 6 0 0.662820 0.741107 0.100045 5 6 0 1.918068 1.319757 -0.159702 6 6 0 3.059639 0.528553 -0.272010 7 1 0 -0.800912 -1.537847 1.633276 8 1 0 3.846325 -1.483728 -0.219458 9 1 0 1.645990 -2.524737 0.234341 10 6 0 -0.727499 -1.342464 0.543504 11 6 0 -0.512328 1.679100 0.170537 12 1 0 2.000063 2.400170 -0.276881 13 1 0 4.025715 0.987698 -0.472502 14 1 0 -0.743728 2.090024 -0.836425 15 16 0 -2.201822 -0.385638 0.059731 16 8 0 -2.225592 -0.319076 -1.402549 17 8 0 -1.707550 1.098784 0.691490 18 1 0 -0.770538 -2.332879 0.048304 19 1 0 -0.330650 2.516665 0.877614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489574 0.7368878 0.6155573 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 343.1204520441 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000192 -0.000062 -0.000002 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082702443E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001787 0.000002878 0.000001901 2 6 0.000003972 0.000000052 -0.000001364 3 6 0.000001508 -0.000004938 -0.000002186 4 6 -0.000005438 0.000004287 0.000002414 5 6 0.000004351 0.000002148 -0.000000574 6 6 -0.000001428 -0.000003863 -0.000001606 7 1 -0.000001541 0.000001375 0.000001647 8 1 0.000000138 -0.000000461 -0.000000401 9 1 -0.000000666 0.000000008 0.000000251 10 6 -0.000001064 -0.000001513 -0.000002387 11 6 -0.000001369 -0.000002548 0.000000160 12 1 -0.000000335 -0.000000696 0.000000295 13 1 0.000000402 0.000000487 0.000000560 14 1 0.000001341 0.000000228 0.000000179 15 16 -0.000003903 0.000004252 -0.000002660 16 8 0.000000078 0.000000998 0.000001813 17 8 0.000005172 -0.000003260 0.000001534 18 1 0.000000643 0.000000273 0.000001088 19 1 -0.000000077 0.000000293 -0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005438 RMS 0.000002203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005756 RMS 0.000001073 Search for a local minimum. Step number 38 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 30 31 32 33 34 35 36 37 38 DE= -8.56D-08 DEPred=-8.43D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.11D-02 DXMaxT set to 8.71D-01 ITU= 0 0 0 1 1 1 -1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00328 0.01086 0.01516 0.01695 Eigenvalues --- 0.02018 0.02059 0.02090 0.02122 0.02144 Eigenvalues --- 0.02166 0.03832 0.03892 0.05262 0.06481 Eigenvalues --- 0.06884 0.09093 0.09906 0.11041 0.11642 Eigenvalues --- 0.12390 0.14997 0.15996 0.16003 0.16036 Eigenvalues --- 0.17520 0.19443 0.20214 0.21998 0.22247 Eigenvalues --- 0.22747 0.24579 0.26349 0.29052 0.31956 Eigenvalues --- 0.32796 0.33107 0.34740 0.34882 0.34969 Eigenvalues --- 0.35083 0.35347 0.37635 0.40722 0.41901 Eigenvalues --- 0.43649 0.45508 0.46742 0.48366 0.55602 Eigenvalues --- 1.00883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.20081153D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99856 0.03848 -0.06064 0.03352 -0.00991 Iteration 1 RMS(Cart)= 0.00006813 RMS(Int)= 0.00000180 Iteration 2 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 2.63288 0.00000 0.00000 0.00000 0.00000 2.63289 R2 2.64566 0.00000 0.00000 0.00000 0.00000 2.64566 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66250 0.00000 0.00000 -0.00001 -0.00001 2.66249 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65456 0.00000 0.00000 0.00001 0.00001 2.65457 R7 2.81653 0.00000 0.00000 0.00000 0.00000 2.81653 R8 2.65770 0.00000 0.00000 0.00000 -0.00001 2.65770 R9 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R10 2.63331 0.00000 0.00000 0.00001 0.00000 2.63331 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09680 0.00000 -0.00001 0.00000 -0.00001 2.09680 R14 3.44489 0.00000 -0.00001 0.00001 0.00000 3.44490 R15 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 R16 2.10123 0.00000 0.00000 0.00000 0.00000 2.10124 R17 2.69689 0.00000 0.00000 0.00000 0.00000 2.69690 R18 2.09962 0.00000 0.00000 0.00001 0.00000 2.09962 R19 2.76653 0.00000 0.00000 0.00000 0.00000 2.76654 R20 3.18851 -0.00001 0.00000 -0.00002 -0.00002 3.18849 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A3 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08677 0.00000 0.00000 0.00000 0.00000 2.08677 A6 2.08773 0.00000 0.00000 0.00000 0.00001 2.08774 A7 2.08044 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05705 0.00000 0.00000 0.00000 0.00001 2.05706 A9 2.14551 0.00000 0.00000 0.00000 -0.00001 2.14550 A10 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A11 2.16006 0.00000 0.00001 0.00000 0.00000 2.16006 A12 2.03651 0.00000 -0.00001 0.00000 0.00000 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08851 0.00000 0.00000 0.00001 0.00001 2.08851 A15 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A18 2.09733 0.00000 0.00000 0.00000 0.00000 2.09732 A19 1.91349 0.00000 -0.00001 0.00001 0.00000 1.91348 A20 1.98430 0.00000 -0.00001 -0.00002 -0.00003 1.98428 A21 1.93642 0.00000 0.00001 0.00001 0.00001 1.93644 A22 1.87502 0.00000 0.00000 0.00000 0.00000 1.87503 A23 1.85349 0.00000 0.00000 0.00001 0.00001 1.85351 A24 1.89559 0.00000 0.00001 -0.00001 0.00000 1.89559 A25 1.92874 0.00000 -0.00001 0.00001 0.00001 1.92875 A26 2.00153 0.00000 0.00001 0.00001 0.00001 2.00154 A27 1.95185 0.00000 0.00000 0.00000 0.00000 1.95184 A28 1.88237 0.00000 -0.00001 -0.00001 -0.00002 1.88236 A29 1.90896 0.00000 0.00000 0.00000 0.00000 1.90897 A30 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A31 1.87765 0.00000 0.00001 0.00000 0.00002 1.87767 A32 1.69662 0.00000 -0.00001 -0.00001 -0.00002 1.69660 A33 1.91638 0.00000 -0.00002 0.00001 -0.00001 1.91637 A34 2.05601 0.00000 0.00000 -0.00001 -0.00001 2.05600 D1 0.00023 0.00000 0.00001 0.00000 0.00001 0.00024 D2 3.13878 0.00000 0.00001 -0.00001 0.00000 3.13878 D3 -3.13923 0.00000 0.00001 -0.00001 0.00000 -3.13923 D4 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00069 D5 -0.00185 0.00000 -0.00002 0.00001 -0.00001 -0.00186 D6 -3.14080 0.00000 0.00000 0.00001 0.00001 -3.14079 D7 3.13761 0.00000 -0.00001 0.00001 0.00000 3.13761 D8 -0.00133 0.00000 0.00000 0.00001 0.00002 -0.00132 D9 -0.00013 0.00000 0.00000 -0.00001 0.00000 -0.00014 D10 -3.12194 0.00000 0.00001 -0.00002 -0.00001 -3.12195 D11 -3.13868 0.00000 0.00001 0.00000 0.00001 -3.13867 D12 0.02271 0.00000 0.00001 -0.00002 -0.00001 0.02270 D13 0.00163 0.00000 -0.00001 0.00001 0.00000 0.00163 D14 3.11338 0.00000 -0.00002 0.00002 0.00000 3.11338 D15 3.12238 0.00000 -0.00002 0.00003 0.00001 3.12239 D16 -0.04906 0.00000 -0.00002 0.00004 0.00002 -0.04905 D17 1.42653 0.00000 0.00007 0.00005 0.00012 1.42665 D18 -2.75779 0.00000 0.00006 0.00004 0.00010 -2.75768 D19 -0.61520 0.00000 0.00007 0.00003 0.00010 -0.61510 D20 -1.69448 0.00000 0.00007 0.00003 0.00011 -1.69438 D21 0.40439 0.00000 0.00006 0.00003 0.00009 0.40448 D22 2.54698 0.00000 0.00007 0.00001 0.00008 2.54706 D23 -0.00329 0.00000 0.00001 -0.00001 0.00000 -0.00329 D24 3.13608 0.00000 0.00000 -0.00001 -0.00001 3.13607 D25 -3.11711 0.00000 0.00002 -0.00002 0.00000 -3.11712 D26 0.02225 0.00000 0.00001 -0.00002 -0.00001 0.02224 D27 -1.89674 0.00000 -0.00002 -0.00007 -0.00009 -1.89682 D28 0.23513 0.00000 -0.00002 -0.00007 -0.00009 0.23504 D29 2.25535 0.00000 -0.00002 -0.00007 -0.00009 2.25526 D30 1.21579 0.00000 -0.00002 -0.00006 -0.00008 1.21571 D31 -2.93553 0.00000 -0.00003 -0.00006 -0.00009 -2.93562 D32 -0.91531 0.00000 -0.00002 -0.00006 -0.00009 -0.91539 D33 0.00340 0.00000 0.00001 0.00000 0.00001 0.00340 D34 -3.14084 0.00000 -0.00001 0.00000 -0.00001 -3.14086 D35 -3.13597 0.00000 0.00001 0.00000 0.00001 -3.13596 D36 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D37 1.18419 0.00000 -0.00008 -0.00005 -0.00012 1.18406 D38 -0.79622 0.00000 -0.00006 -0.00006 -0.00012 -0.79634 D39 -2.97855 0.00000 -0.00009 -0.00005 -0.00014 -2.97870 D40 1.32422 0.00000 -0.00007 -0.00006 -0.00014 1.32409 D41 -0.98067 0.00000 -0.00009 -0.00004 -0.00012 -0.98080 D42 -2.96108 0.00000 -0.00007 -0.00005 -0.00012 -2.96120 D43 -0.84781 0.00000 0.00002 0.00003 0.00005 -0.84775 D44 1.30903 0.00000 0.00001 0.00004 0.00006 1.30909 D45 -2.96311 0.00000 0.00001 0.00004 0.00005 -2.96306 D46 1.06453 0.00000 0.00002 0.00003 0.00004 1.06457 D47 -0.88436 0.00000 0.00001 0.00002 0.00003 -0.88432 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000330 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-3.477456D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1081 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6873 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9031 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0747 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.022 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8185 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5632 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6181 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2007 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8603 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9286 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5337 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7625 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6832 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8271 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6626 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5101 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1154 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1679 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6348 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6922 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.9489 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4309 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.1973 -DE/DX = 0.0 ! ! A24 A(15,10,18) 108.6091 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5088 -DE/DX = 0.0 ! ! A26 A(4,11,17) 114.6793 -DE/DX = 0.0 ! ! A27 A(4,11,19) 111.8326 -DE/DX = 0.0 ! ! A28 A(14,11,17) 107.8521 -DE/DX = 0.0 ! ! A29 A(14,11,19) 109.3756 -DE/DX = 0.0 ! ! A30 A(17,11,19) 102.191 -DE/DX = 0.0 ! ! A31 A(10,15,16) 107.5816 -DE/DX = 0.0 ! ! A32 A(10,15,17) 97.2091 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.8003 -DE/DX = 0.0 ! ! A34 A(11,17,15) 117.8008 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0134 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8388 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8646 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0393 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1061 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9544 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7721 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0762 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0077 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8737 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8329 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.301 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0936 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3834 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.8992 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.811 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7339 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -158.0095 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -35.2483 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.0868 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.1698 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 145.9309 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1885 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6839 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.5974 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2751 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.6751 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) 13.4718 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 129.2222 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6596 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) -168.1935 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -52.4431 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1946 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9572 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.678 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1702 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 67.849 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -45.6201 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) -170.6585 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 75.8724 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) -56.1884 -DE/DX = 0.0 ! ! D42 D(18,10,15,17) -169.6574 -DE/DX = 0.0 ! ! D43 D(4,11,17,15) -48.5757 -DE/DX = 0.0 ! ! D44 D(14,11,17,15) 75.002 -DE/DX = 0.0 ! ! D45 D(19,11,17,15) -169.7737 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) 60.993 -DE/DX = 0.0 ! ! D47 D(16,15,17,11) -50.6698 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905485 -1.194507 0.038630 2 6 0 -1.598630 -1.602078 -0.220583 3 6 0 -0.548545 -0.664606 -0.280256 4 6 0 -0.831880 0.695827 -0.074781 5 6 0 -2.154107 1.096598 0.187993 6 6 0 -3.186055 0.161797 0.243050 7 1 0 0.930985 -1.302155 -1.683295 8 1 0 -3.707397 -1.929587 0.084219 9 1 0 -1.386249 -2.658615 -0.376105 10 6 0 0.819618 -1.169869 -0.587273 11 6 0 0.214017 1.778340 -0.080752 12 1 0 -2.375464 2.150907 0.352852 13 1 0 -4.205458 0.483885 0.446500 14 1 0 0.378298 2.166986 0.948006 15 16 0 2.152911 -0.056939 -0.033291 16 8 0 2.149825 -0.057623 1.430693 17 8 0 1.480169 1.380705 -0.605595 18 1 0 0.983210 -2.169159 -0.137102 19 1 0 -0.064826 2.618613 -0.752070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393261 0.000000 3 C 2.436729 1.408933 0.000000 4 C 2.808213 2.426836 1.404733 0.000000 5 C 2.415790 2.785381 2.428770 1.406397 0.000000 6 C 1.400025 2.417877 2.813050 2.434819 1.393485 7 H 4.206557 2.937420 2.136351 3.112385 4.332843 8 H 1.088799 2.155705 3.422187 3.897009 3.403127 9 H 2.150278 1.088835 2.164949 3.413268 3.874201 10 C 3.777400 2.483785 1.490443 2.543799 3.818501 11 C 4.310843 3.838290 2.566961 1.505248 2.478913 12 H 3.401685 3.875204 3.415491 2.163974 1.089837 13 H 2.161779 3.404672 3.901309 3.420187 2.156452 14 H 4.786422 4.413580 3.222666 2.162159 2.852442 15 S 5.185229 4.061600 2.779949 3.078531 4.464305 16 O 5.365306 4.377553 3.252227 3.424136 4.626053 17 O 5.126471 4.303979 2.899108 2.469088 3.730745 18 H 4.012827 2.644702 2.151848 3.392135 4.540222 19 H 4.820212 4.522087 3.352032 2.178119 2.750517 6 7 8 9 10 6 C 0.000000 7 H 4.775352 0.000000 8 H 2.161229 5.003236 0.000000 9 H 3.402555 2.986353 2.476108 0.000000 10 C 4.302114 1.109580 4.639174 2.669608 0.000000 11 C 3.778697 3.545650 5.399392 4.725955 3.052090 12 H 2.150738 5.196359 4.300772 4.964013 4.703184 13 H 1.088262 5.840292 2.490815 4.301153 5.390267 14 H 4.149982 4.389094 5.849867 5.305970 3.699519 15 S 5.350585 2.401286 6.153359 4.405893 1.822959 16 O 5.470855 3.568102 6.294784 4.746947 2.660588 17 O 4.896895 2.942920 6.192311 4.958339 2.634785 18 H 4.791727 1.773453 4.701934 2.431261 1.108150 19 H 4.094909 4.151053 5.886750 5.453132 3.893841 11 12 13 14 15 11 C 0.000000 12 H 2.651836 0.000000 13 H 4.635232 2.477218 0.000000 14 H 1.111925 2.817388 4.908681 0.000000 15 S 2.670170 5.052710 6.399339 3.009657 0.000000 16 O 3.066362 5.149524 6.453797 2.884472 1.463987 17 O 1.427135 4.046943 5.851286 2.060591 1.687286 18 H 4.022137 5.493972 5.856749 4.510602 2.416702 19 H 1.111072 2.603585 4.810246 1.813997 3.548743 16 17 18 19 16 O 0.000000 17 O 2.581413 0.000000 18 H 2.877075 3.614967 0.000000 19 H 4.102606 1.985165 4.939568 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 2.958174 -0.860444 -0.128971 2 6 0 1.718971 -1.443696 0.126705 3 6 0 0.559159 -0.652383 0.243976 4 6 0 0.662820 0.741107 0.100045 5 6 0 1.918068 1.319757 -0.159702 6 6 0 3.059639 0.528553 -0.272010 7 1 0 -0.800912 -1.537847 1.633276 8 1 0 3.846325 -1.483728 -0.219458 9 1 0 1.645990 -2.524737 0.234341 10 6 0 -0.727499 -1.342464 0.543504 11 6 0 -0.512328 1.679100 0.170537 12 1 0 2.000063 2.400170 -0.276881 13 1 0 4.025715 0.987698 -0.472502 14 1 0 -0.743728 2.090024 -0.836425 15 16 0 -2.201822 -0.385638 0.059731 16 8 0 -2.225592 -0.319076 -1.402549 17 8 0 -1.707550 1.098784 0.691490 18 1 0 -0.770538 -2.332879 0.048304 19 1 0 -0.330650 2.516665 0.877614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489574 0.7368878 0.6155573 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201234 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896932 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092857 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142135 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158022 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.805164 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606983 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019426 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852899 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784071 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691602 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572242 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807112 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.844777 Mulliken charges: 1 1 C -0.119035 2 C -0.201234 3 C 0.103068 4 C -0.092857 5 C -0.142135 6 C -0.158022 7 H 0.194836 8 H 0.145599 9 H 0.152071 10 C -0.606983 11 C -0.019426 12 H 0.147639 13 H 0.149182 14 H 0.147101 15 S 1.215929 16 O -0.691602 17 O -0.572242 18 H 0.192888 19 H 0.155223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026564 2 C -0.049163 3 C 0.103068 4 C -0.092857 5 C 0.005505 6 C -0.008839 10 C -0.219259 11 C 0.282898 15 S 1.215929 16 O -0.691602 17 O -0.572242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4440 Y= -0.9234 Z= 2.6665 Tot= 3.1699 N-N= 3.431204520441D+02 E-N=-6.145715035923D+02 KE=-3.440779805167D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8O2S1|EJR15|11-Dec-201 7|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine| |tutorial3_ejr15_optsymbreak||0,1|C,-2.9054852181,-1.1945073632,0.0386 299859|C,-1.5986299922,-1.6020784986,-0.2205827785|C,-0.5485454132,-0. 6646061004,-0.2802562867|C,-0.8318800562,0.6958265785,-0.0747807918|C, -2.1541069159,1.0965982812,0.1879927936|C,-3.1860549179,0.1617972595,0 .2430503765|H,0.9309853213,-1.3021551102,-1.6832946738|H,-3.7073973592 ,-1.9295867174,0.0842190055|H,-1.3862493887,-2.6586147869,-0.376105423 9|C,0.8196177939,-1.1698693073,-0.587272531|C,0.2140174721,1.778339969 5,-0.0807524162|H,-2.375464373,2.1509074418,0.3528522245|H,-4.20545787 7,0.4838849725,0.4465000373|H,0.3782979604,2.1669855266,0.9480061364|S ,2.1529106383,-0.0569392576,-0.0332909165|O,2.1498254404,-0.0576226208 ,1.430692823|O,1.4801692689,1.3807046559,-0.6055951262|H,0.9832103937, -2.1691593335,-0.1371023414|H,-0.0648256877,2.6186130704,-0.7520703569 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=3.040e-009|RMS F=2.203e-006|Dipole=-0.5037829,-0.3824169,-1.0748537|PG=C01 [X(C8H8O2S 1)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 15 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 16:20:40 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" --------------------------- tutorial3_ejr15_optsymbreak --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9054852181,-1.1945073632,0.0386299859 C,0,-1.5986299922,-1.6020784986,-0.2205827785 C,0,-0.5485454132,-0.6646061004,-0.2802562867 C,0,-0.8318800562,0.6958265785,-0.0747807918 C,0,-2.1541069159,1.0965982812,0.1879927936 C,0,-3.1860549179,0.1617972595,0.2430503765 H,0,0.9309853213,-1.3021551102,-1.6832946738 H,0,-3.7073973592,-1.9295867174,0.0842190055 H,0,-1.3862493887,-2.6586147869,-0.3761054239 C,0,0.8196177939,-1.1698693073,-0.587272531 C,0,0.2140174721,1.7783399695,-0.0807524162 H,0,-2.375464373,2.1509074418,0.3528522245 H,0,-4.205457877,0.4838849725,0.4465000373 H,0,0.3782979604,2.1669855266,0.9480061364 S,0,2.1529106383,-0.0569392576,-0.0332909165 O,0,2.1498254404,-0.0576226208,1.430692823 O,0,1.4801692689,1.3807046559,-0.6055951262 H,0,0.9832103937,-2.1691593335,-0.1371023414 H,0,-0.0648256877,2.6186130704,-0.7520703569 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.823 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1081 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.6873 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9031 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0747 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.022 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8185 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5632 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6181 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2007 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8603 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9286 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5337 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7625 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6832 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8271 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6626 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5101 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7166 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1154 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1679 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6348 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6922 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 110.9489 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.4309 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 106.1973 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 108.6091 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5088 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 114.6793 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 111.8326 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 107.8521 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 109.3756 calculate D2E/DX2 analytically ! ! A30 A(17,11,19) 102.191 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 107.5816 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 97.2091 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.8003 calculate D2E/DX2 analytically ! ! A34 A(11,17,15) 117.8008 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0134 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8388 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8646 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0393 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1061 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9544 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7721 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0762 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0077 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.8737 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8329 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.301 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0936 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.3834 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.8992 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.811 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.7339 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -158.0095 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -35.2483 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -97.0868 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 23.1698 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 145.9309 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1885 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6839 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.5974 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2751 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.6751 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) 13.4718 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 129.2222 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6596 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) -168.1935 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -52.4431 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1946 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9572 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.678 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1702 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 67.849 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -45.6201 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) -170.6585 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) 75.8724 calculate D2E/DX2 analytically ! ! D41 D(18,10,15,16) -56.1884 calculate D2E/DX2 analytically ! ! D42 D(18,10,15,17) -169.6574 calculate D2E/DX2 analytically ! ! D43 D(4,11,17,15) -48.5757 calculate D2E/DX2 analytically ! ! D44 D(14,11,17,15) 75.002 calculate D2E/DX2 analytically ! ! D45 D(19,11,17,15) -169.7737 calculate D2E/DX2 analytically ! ! D46 D(10,15,17,11) 60.993 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,11) -50.6698 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 -2.905485 -1.194507 0.038630 2 6 0 -1.598630 -1.602078 -0.220583 3 6 0 -0.548545 -0.664606 -0.280256 4 6 0 -0.831880 0.695827 -0.074781 5 6 0 -2.154107 1.096598 0.187993 6 6 0 -3.186055 0.161797 0.243050 7 1 0 0.930985 -1.302155 -1.683295 8 1 0 -3.707397 -1.929587 0.084219 9 1 0 -1.386249 -2.658615 -0.376105 10 6 0 0.819618 -1.169869 -0.587273 11 6 0 0.214017 1.778340 -0.080752 12 1 0 -2.375464 2.150907 0.352852 13 1 0 -4.205458 0.483885 0.446500 14 1 0 0.378298 2.166986 0.948006 15 16 0 2.152911 -0.056939 -0.033291 16 8 0 2.149825 -0.057623 1.430693 17 8 0 1.480169 1.380705 -0.605595 18 1 0 0.983210 -2.169159 -0.137102 19 1 0 -0.064826 2.618613 -0.752070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393261 0.000000 3 C 2.436729 1.408933 0.000000 4 C 2.808213 2.426836 1.404733 0.000000 5 C 2.415790 2.785381 2.428770 1.406397 0.000000 6 C 1.400025 2.417877 2.813050 2.434819 1.393485 7 H 4.206557 2.937420 2.136351 3.112385 4.332843 8 H 1.088799 2.155705 3.422187 3.897009 3.403127 9 H 2.150278 1.088835 2.164949 3.413268 3.874201 10 C 3.777400 2.483785 1.490443 2.543799 3.818501 11 C 4.310843 3.838290 2.566961 1.505248 2.478913 12 H 3.401685 3.875204 3.415491 2.163974 1.089837 13 H 2.161779 3.404672 3.901309 3.420187 2.156452 14 H 4.786422 4.413580 3.222666 2.162159 2.852442 15 S 5.185229 4.061600 2.779949 3.078531 4.464305 16 O 5.365306 4.377553 3.252227 3.424136 4.626053 17 O 5.126471 4.303979 2.899108 2.469088 3.730745 18 H 4.012827 2.644702 2.151848 3.392135 4.540222 19 H 4.820212 4.522087 3.352032 2.178119 2.750517 6 7 8 9 10 6 C 0.000000 7 H 4.775352 0.000000 8 H 2.161229 5.003236 0.000000 9 H 3.402555 2.986353 2.476108 0.000000 10 C 4.302114 1.109580 4.639174 2.669608 0.000000 11 C 3.778697 3.545650 5.399392 4.725955 3.052090 12 H 2.150738 5.196359 4.300772 4.964013 4.703184 13 H 1.088262 5.840292 2.490815 4.301153 5.390267 14 H 4.149982 4.389094 5.849867 5.305970 3.699519 15 S 5.350585 2.401286 6.153359 4.405893 1.822959 16 O 5.470855 3.568102 6.294784 4.746947 2.660588 17 O 4.896895 2.942920 6.192311 4.958339 2.634785 18 H 4.791727 1.773453 4.701934 2.431261 1.108150 19 H 4.094909 4.151053 5.886750 5.453132 3.893841 11 12 13 14 15 11 C 0.000000 12 H 2.651836 0.000000 13 H 4.635232 2.477218 0.000000 14 H 1.111925 2.817388 4.908681 0.000000 15 S 2.670170 5.052710 6.399339 3.009657 0.000000 16 O 3.066362 5.149524 6.453797 2.884472 1.463987 17 O 1.427135 4.046943 5.851286 2.060591 1.687286 18 H 4.022137 5.493972 5.856749 4.510602 2.416702 19 H 1.111072 2.603585 4.810246 1.813997 3.548743 16 17 18 19 16 O 0.000000 17 O 2.581413 0.000000 18 H 2.877075 3.614967 0.000000 19 H 4.102606 1.985165 4.939568 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 2.958174 -0.860444 -0.128971 2 6 0 1.718971 -1.443696 0.126705 3 6 0 0.559159 -0.652383 0.243976 4 6 0 0.662820 0.741107 0.100045 5 6 0 1.918068 1.319757 -0.159702 6 6 0 3.059639 0.528553 -0.272010 7 1 0 -0.800912 -1.537847 1.633276 8 1 0 3.846325 -1.483728 -0.219458 9 1 0 1.645990 -2.524737 0.234341 10 6 0 -0.727499 -1.342464 0.543504 11 6 0 -0.512328 1.679100 0.170537 12 1 0 2.000063 2.400170 -0.276881 13 1 0 4.025715 0.987698 -0.472502 14 1 0 -0.743728 2.090024 -0.836425 15 16 0 -2.201822 -0.385638 0.059731 16 8 0 -2.225592 -0.319076 -1.402549 17 8 0 -1.707550 1.098784 0.691490 18 1 0 -0.770538 -2.332879 0.048304 19 1 0 -0.330650 2.516665 0.877614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489574 0.7368878 0.6155573 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 343.1204520441 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\tutorial3\tutorial3_ejr15_optsymbreak.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082702449E-01 A.U. after 2 cycles NFock= 1 Conv=0.79D-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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201234 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896932 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092857 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142135 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158022 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.805164 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606983 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019426 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852899 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784071 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691602 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572242 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807112 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.844777 Mulliken charges: 1 1 C -0.119035 2 C -0.201234 3 C 0.103068 4 C -0.092857 5 C -0.142135 6 C -0.158022 7 H 0.194836 8 H 0.145599 9 H 0.152071 10 C -0.606983 11 C -0.019426 12 H 0.147639 13 H 0.149182 14 H 0.147101 15 S 1.215929 16 O -0.691602 17 O -0.572242 18 H 0.192888 19 H 0.155223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026564 2 C -0.049163 3 C 0.103068 4 C -0.092857 5 C 0.005504 6 C -0.008839 10 C -0.219259 11 C 0.282898 15 S 1.215929 16 O -0.691602 17 O -0.572242 APT charges: 1 1 C -0.133471 2 C -0.242702 3 C 0.192398 4 C -0.109874 5 C -0.124378 6 C -0.241859 7 H 0.200783 8 H 0.180705 9 H 0.178505 10 C -0.813852 11 C 0.083900 12 H 0.170477 13 H 0.188377 14 H 0.113375 15 S 1.564415 16 O -0.775238 17 O -0.781136 18 H 0.217865 19 H 0.131723 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047234 2 C -0.064197 3 C 0.192398 4 C -0.109874 5 C 0.046099 6 C -0.053483 10 C -0.395204 11 C 0.328998 15 S 1.564415 16 O -0.775238 17 O -0.781136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4440 Y= -0.9234 Z= 2.6665 Tot= 3.1699 N-N= 3.431204520441D+02 E-N=-6.145715035741D+02 KE=-3.440779805340D+01 Exact polarizability: 119.852 -0.595 102.528 -1.166 -0.675 50.085 Approx polarizability: 87.929 0.841 93.852 -2.983 -0.606 44.286 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3104 -0.5370 -0.1068 0.1615 1.0306 1.4167 Low frequencies --- 27.8755 97.2429 141.3361 Diagonal vibrational polarizability: 185.0631737 48.9477545 59.0562358 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 -- 27.8754 97.2429 141.3361 Red. masses -- 4.1164 5.3637 2.9707 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7031 9.0809 11.3915 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.13 0.01 0.02 0.14 0.04 0.00 0.07 2 6 0.05 0.01 0.02 0.04 0.01 0.22 0.04 0.02 0.12 3 6 0.03 -0.01 -0.09 -0.01 -0.03 0.05 0.03 0.01 0.03 4 6 0.02 -0.01 -0.09 -0.05 -0.04 -0.08 0.03 0.01 0.02 5 6 0.04 0.01 0.03 -0.09 -0.03 -0.24 0.02 -0.01 -0.09 6 6 0.06 0.03 0.14 -0.06 0.00 -0.14 0.02 -0.01 -0.09 7 1 0.07 -0.31 -0.25 -0.07 -0.17 -0.08 -0.04 -0.16 -0.14 8 1 0.09 0.04 0.22 0.05 0.05 0.28 0.05 0.01 0.15 9 1 0.06 0.01 0.02 0.09 0.02 0.41 0.05 0.03 0.21 10 6 0.02 -0.06 -0.21 -0.01 -0.07 -0.06 0.01 -0.01 -0.11 11 6 0.00 -0.04 -0.19 -0.06 -0.05 0.01 0.08 0.05 0.22 12 1 0.03 0.01 0.03 -0.14 -0.05 -0.42 0.01 -0.02 -0.18 13 1 0.07 0.04 0.22 -0.09 0.00 -0.27 0.00 -0.02 -0.19 14 1 -0.09 -0.24 -0.26 -0.20 -0.10 0.02 0.17 0.39 0.34 15 16 -0.03 0.00 0.08 0.01 -0.02 -0.03 -0.01 0.02 -0.03 16 8 -0.25 0.06 0.08 0.14 0.29 -0.03 -0.18 -0.11 -0.03 17 8 0.08 -0.01 0.02 0.03 -0.10 0.19 -0.02 0.01 -0.06 18 1 0.01 0.05 -0.43 0.02 -0.02 -0.16 0.03 0.06 -0.25 19 1 0.01 0.11 -0.37 0.00 -0.03 -0.04 0.10 -0.19 0.50 4 5 6 A A A Frequencies -- 225.4807 254.8630 294.3986 Red. masses -- 3.1021 3.3815 7.3329 Frc consts -- 0.0929 0.1294 0.3745 IR Inten -- 5.3593 3.3144 19.5978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.16 0.04 0.00 0.00 -0.11 -0.06 0.00 2 6 0.04 0.02 0.16 0.03 0.01 0.00 -0.16 0.08 0.05 3 6 0.03 0.01 0.18 0.05 0.02 0.02 -0.08 0.19 -0.01 4 6 0.04 0.01 0.18 0.06 0.02 0.00 0.06 0.19 -0.02 5 6 0.03 0.01 0.16 0.06 0.01 -0.01 0.12 0.07 0.01 6 6 -0.02 -0.01 -0.16 0.06 -0.01 0.01 0.02 -0.07 -0.02 7 1 -0.11 -0.22 -0.09 -0.03 0.61 0.26 -0.04 -0.01 -0.10 8 1 -0.05 -0.03 -0.38 0.04 -0.02 0.00 -0.19 -0.16 -0.01 9 1 0.07 0.03 0.28 0.02 0.01 0.00 -0.27 0.09 0.12 10 6 0.00 -0.03 -0.04 0.02 0.12 0.16 -0.04 0.08 -0.09 11 6 -0.01 -0.03 -0.08 0.00 -0.06 0.01 -0.03 0.07 -0.02 12 1 0.04 0.03 0.28 0.07 0.01 -0.02 0.24 0.06 0.05 13 1 -0.06 -0.02 -0.38 0.07 -0.01 0.03 0.07 -0.19 -0.06 14 1 0.05 -0.27 -0.20 -0.03 -0.06 0.02 -0.29 -0.16 -0.05 15 16 0.00 -0.01 -0.02 -0.04 -0.07 -0.08 -0.03 0.03 -0.07 16 8 -0.06 0.05 -0.02 -0.22 0.13 -0.06 0.03 -0.28 -0.09 17 8 -0.01 0.01 -0.05 0.03 -0.11 0.03 0.23 -0.18 0.32 18 1 0.07 0.05 -0.22 0.05 -0.08 0.61 0.06 0.11 -0.17 19 1 -0.11 0.15 -0.27 -0.04 -0.05 0.02 -0.08 0.23 -0.21 7 8 9 A A A Frequencies -- 338.9681 393.0118 410.1069 Red. masses -- 5.8858 9.0067 2.4852 Frc consts -- 0.3985 0.8196 0.2463 IR Inten -- 20.3558 26.2917 12.1280 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 -0.19 0.04 -0.02 0.02 0.00 0.06 2 6 0.15 -0.05 -0.01 -0.13 -0.05 0.00 -0.02 0.00 -0.16 3 6 0.03 -0.22 0.02 -0.09 -0.05 0.13 0.03 0.03 0.18 4 6 -0.01 -0.21 0.03 -0.12 -0.04 0.00 0.05 0.03 0.20 5 6 -0.11 -0.02 0.02 -0.20 0.03 -0.02 0.00 -0.01 -0.15 6 6 -0.02 0.14 -0.01 -0.20 0.05 0.11 0.03 0.00 0.03 7 1 -0.18 0.19 0.08 -0.12 -0.14 0.10 -0.11 -0.19 -0.05 8 1 0.16 0.24 -0.04 -0.17 0.08 -0.13 0.02 0.00 0.12 9 1 0.32 -0.06 -0.03 -0.10 -0.06 -0.08 -0.09 -0.04 -0.55 10 6 -0.10 0.00 0.05 0.02 -0.20 0.10 0.00 0.00 0.00 11 6 0.07 -0.13 -0.01 0.09 0.17 -0.05 -0.01 -0.03 0.00 12 1 -0.28 -0.01 0.05 -0.25 0.03 -0.11 -0.06 -0.05 -0.54 13 1 -0.08 0.26 -0.02 -0.18 0.07 0.24 0.03 -0.01 0.05 14 1 0.04 -0.26 -0.07 0.09 0.24 -0.01 0.05 -0.26 -0.12 15 16 -0.07 0.19 -0.06 0.31 -0.01 -0.07 -0.01 0.00 -0.01 16 8 -0.02 -0.16 -0.08 -0.22 0.02 -0.04 -0.01 0.00 -0.01 17 8 0.10 0.02 0.16 0.25 0.01 -0.01 -0.02 0.00 0.00 18 1 -0.26 -0.04 0.18 0.07 -0.24 0.19 0.06 0.08 -0.18 19 1 0.20 -0.02 -0.18 0.16 0.14 -0.03 -0.12 0.14 -0.17 10 11 12 A A A Frequencies -- 437.0450 454.8070 568.7206 Red. masses -- 6.2506 2.7007 6.2541 Frc consts -- 0.7034 0.3291 1.1918 IR Inten -- 21.7296 1.4302 1.5843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 -0.08 -0.02 0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 0.03 -0.06 -0.01 -0.08 0.03 0.31 -0.07 3 6 -0.14 -0.02 0.12 -0.06 -0.02 -0.13 -0.18 0.00 0.05 4 6 0.11 -0.05 -0.06 0.04 0.00 0.12 -0.14 0.01 -0.03 5 6 0.07 0.07 -0.06 0.01 0.04 0.09 0.04 -0.29 0.06 6 6 0.10 0.14 0.07 -0.05 0.02 -0.19 0.25 -0.03 -0.08 7 1 -0.19 -0.27 0.01 0.06 0.13 0.04 -0.16 -0.22 0.09 8 1 -0.17 0.06 -0.25 0.04 0.08 0.57 0.09 -0.17 0.13 9 1 0.02 0.09 0.02 -0.04 -0.02 -0.19 0.05 0.28 -0.11 10 6 -0.16 -0.11 0.05 -0.03 -0.03 0.00 -0.10 -0.21 0.10 11 6 0.21 -0.03 -0.02 0.06 0.01 0.00 -0.08 0.16 -0.02 12 1 -0.05 0.07 -0.12 0.00 0.06 0.23 0.06 -0.26 0.17 13 1 0.15 0.09 0.24 -0.10 -0.04 -0.56 0.14 0.14 -0.14 14 1 0.28 0.24 0.08 0.14 -0.09 -0.07 -0.14 0.18 0.01 15 16 -0.16 -0.06 0.04 0.00 -0.02 0.01 0.01 -0.01 -0.03 16 8 0.09 0.07 0.04 0.01 0.01 0.02 -0.03 0.00 -0.03 17 8 0.22 -0.13 -0.17 0.07 -0.01 -0.05 -0.01 0.06 0.06 18 1 -0.08 -0.04 -0.09 -0.07 -0.10 0.16 -0.06 -0.21 0.12 19 1 0.16 -0.22 0.25 -0.02 0.08 -0.07 -0.02 0.15 -0.03 13 14 15 A A A Frequencies -- 613.8820 639.2144 663.1723 Red. masses -- 6.2092 3.4210 5.8248 Frc consts -- 1.3787 0.8236 1.5093 IR Inten -- 36.0323 26.2337 68.2163 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 0.01 -0.02 0.01 0.08 0.02 0.00 -0.06 2 6 0.15 -0.04 -0.05 -0.03 -0.01 -0.08 -0.02 0.10 0.06 3 6 0.14 0.03 0.09 0.03 0.03 0.19 -0.08 0.00 -0.19 4 6 -0.17 0.06 0.02 0.00 -0.02 -0.22 -0.01 0.04 0.19 5 6 -0.18 -0.07 0.07 0.05 0.05 0.07 -0.02 -0.07 -0.05 6 6 -0.19 -0.10 0.02 0.01 0.00 -0.08 0.05 -0.02 0.05 7 1 0.05 0.06 -0.02 -0.11 -0.34 0.00 0.12 0.21 0.04 8 1 0.28 0.02 -0.01 0.00 0.01 0.22 -0.05 -0.09 -0.12 9 1 0.02 -0.05 -0.24 -0.09 -0.04 -0.36 0.01 0.12 0.34 10 6 0.08 0.08 -0.01 0.03 0.00 0.10 -0.01 -0.03 -0.02 11 6 -0.03 0.24 -0.07 -0.06 -0.12 -0.04 -0.08 -0.08 0.03 12 1 -0.07 -0.08 0.04 0.10 0.07 0.39 -0.05 -0.09 -0.32 13 1 -0.30 0.09 -0.10 0.02 -0.06 -0.20 0.04 0.04 0.13 14 1 -0.03 0.48 0.05 -0.19 0.14 0.10 -0.03 -0.23 -0.06 15 16 -0.13 0.02 0.02 0.05 0.10 0.01 0.09 0.18 0.05 16 8 0.05 0.02 0.02 -0.02 0.01 0.00 0.00 0.01 0.05 17 8 0.21 -0.17 -0.10 -0.07 -0.14 -0.04 -0.03 -0.32 -0.17 18 1 0.12 0.12 -0.07 0.06 0.15 -0.23 -0.17 -0.10 0.20 19 1 -0.13 0.07 0.18 0.00 -0.32 0.19 -0.46 -0.01 0.02 16 17 18 A A A Frequencies -- 746.9417 792.7572 828.0935 Red. masses -- 4.9308 1.2671 4.6030 Frc consts -- 1.6208 0.4692 1.8597 IR Inten -- 22.7628 47.8159 13.0628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 -0.01 0.02 0.06 0.19 -0.15 0.01 2 6 -0.03 0.05 0.01 0.00 -0.02 0.05 0.02 0.28 -0.01 3 6 -0.03 -0.01 0.08 0.01 -0.01 -0.01 -0.10 0.10 -0.04 4 6 -0.06 -0.08 -0.02 0.00 0.01 -0.02 0.03 -0.02 -0.03 5 6 -0.06 -0.16 0.05 0.03 0.02 0.04 -0.06 0.12 0.02 6 6 0.06 0.03 -0.01 0.03 0.01 0.05 -0.23 -0.11 0.08 7 1 -0.31 0.39 -0.14 0.04 0.16 0.01 0.03 -0.14 0.02 8 1 -0.07 -0.02 -0.15 -0.11 -0.04 -0.52 0.11 -0.16 -0.28 9 1 -0.03 0.03 -0.27 -0.05 -0.06 -0.39 -0.22 0.27 -0.09 10 6 -0.21 0.38 -0.19 0.02 -0.06 -0.04 -0.03 0.00 0.05 11 6 0.01 -0.06 -0.02 -0.02 0.02 -0.03 0.12 -0.24 0.03 12 1 -0.17 -0.15 -0.03 -0.03 -0.02 -0.36 -0.01 0.08 -0.17 13 1 -0.03 0.13 -0.18 -0.05 -0.07 -0.53 -0.31 -0.02 -0.25 14 1 0.02 0.06 0.03 -0.07 0.13 0.04 0.18 -0.24 -0.01 15 16 0.12 -0.08 0.04 -0.01 0.01 0.00 0.02 -0.01 -0.01 16 8 0.02 -0.01 0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 17 8 0.03 -0.03 -0.02 -0.01 0.00 0.01 0.02 0.06 0.00 18 1 -0.22 0.32 -0.15 0.01 -0.15 0.17 0.02 0.04 -0.07 19 1 0.11 -0.15 0.07 0.03 -0.06 0.06 0.26 -0.22 -0.01 19 20 21 A A A Frequencies -- 854.8539 873.4822 897.5066 Red. masses -- 1.9672 2.7184 1.4065 Frc consts -- 0.8470 1.2220 0.6675 IR Inten -- 41.3309 16.6164 10.1576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.02 -0.10 0.03 0.01 -0.02 -0.01 -0.06 2 6 -0.03 -0.01 -0.02 -0.06 0.09 0.04 -0.02 0.01 -0.09 3 6 0.00 0.02 -0.09 0.02 0.09 0.05 0.01 0.01 0.05 4 6 -0.04 -0.03 0.02 -0.06 -0.05 0.01 0.00 0.00 0.00 5 6 -0.02 -0.10 0.05 -0.06 -0.15 -0.02 0.02 0.01 0.09 6 6 0.05 0.04 0.04 0.01 0.02 -0.04 0.00 0.00 0.03 7 1 0.38 -0.47 0.03 0.22 0.38 -0.02 -0.12 0.18 -0.02 8 1 -0.10 -0.01 -0.11 -0.16 -0.07 0.05 0.05 0.02 0.43 9 1 0.00 0.02 0.20 -0.19 0.07 -0.25 0.06 0.06 0.51 10 6 0.10 0.10 0.15 0.22 -0.03 -0.11 0.02 -0.02 -0.05 11 6 0.02 -0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 -0.06 12 1 -0.15 -0.12 -0.26 -0.11 -0.10 0.31 -0.09 -0.05 -0.53 13 1 -0.03 0.03 -0.32 0.03 0.08 0.26 -0.03 -0.02 -0.18 14 1 0.04 0.00 0.00 0.12 -0.08 -0.01 -0.04 0.19 0.05 15 16 -0.02 -0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 16 8 -0.02 0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 17 8 0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 0.02 18 1 0.02 0.33 -0.40 0.43 -0.16 0.22 0.12 -0.10 0.11 19 1 0.05 -0.04 0.01 0.16 -0.12 0.01 0.11 -0.19 0.12 22 23 24 A A A Frequencies -- 943.8561 971.1658 984.4298 Red. masses -- 1.6089 1.7346 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2896 8.7323 0.4710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 -0.02 0.00 -0.10 -0.02 -0.01 -0.13 2 6 -0.02 -0.01 -0.10 0.01 0.01 0.09 0.01 0.01 0.07 3 6 0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 -0.08 -0.02 -0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 -0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 0.01 0.09 0.00 0.00 0.00 0.02 0.01 0.15 7 1 -0.17 0.10 -0.02 0.04 -0.01 0.00 0.06 -0.02 0.01 8 1 -0.04 -0.01 -0.19 0.08 0.05 0.47 0.09 0.04 0.52 9 1 0.08 0.04 0.47 -0.06 -0.04 -0.41 -0.04 -0.02 -0.25 10 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 0.03 0.11 0.05 0.04 0.13 -0.02 -0.01 -0.05 12 1 0.03 0.01 0.29 -0.08 -0.05 -0.43 0.08 0.05 0.43 13 1 -0.09 -0.03 -0.50 -0.02 0.02 -0.01 -0.09 -0.06 -0.58 14 1 0.05 -0.35 -0.08 0.01 -0.38 -0.08 0.01 0.14 0.03 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 -0.01 -0.03 -0.01 -0.02 -0.03 0.00 0.01 0.01 18 1 0.15 -0.04 0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 19 1 -0.12 0.29 -0.22 -0.10 0.33 -0.25 0.03 -0.12 0.09 25 26 27 A A A Frequencies -- 1058.0110 1070.2309 1092.8763 Red. masses -- 2.3434 5.3102 1.7050 Frc consts -- 1.5456 3.5836 1.1998 IR Inten -- 94.8589 124.7751 40.0827 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 -0.05 -0.18 0.02 -0.01 -0.05 0.01 2 6 -0.08 0.04 -0.02 0.17 -0.05 -0.03 0.04 0.00 -0.03 3 6 0.06 -0.07 0.09 -0.11 0.17 0.03 -0.02 0.04 0.07 4 6 0.05 0.05 -0.03 -0.12 -0.16 0.02 -0.04 -0.05 0.00 5 6 -0.07 0.01 0.01 0.17 0.00 -0.03 0.05 0.02 -0.01 6 6 0.01 -0.08 0.01 -0.04 0.19 -0.01 0.00 0.05 0.00 7 1 0.66 0.12 0.05 0.15 0.10 0.02 0.71 0.06 0.04 8 1 -0.12 -0.14 0.03 0.27 0.29 -0.07 0.05 0.03 0.00 9 1 0.13 0.04 0.10 -0.38 0.00 0.10 -0.16 0.03 0.10 10 6 0.00 -0.01 -0.06 -0.06 0.00 -0.04 -0.01 -0.01 -0.03 11 6 0.02 0.00 0.00 0.06 0.08 -0.02 -0.01 0.01 0.01 12 1 0.15 -0.01 0.01 -0.40 0.05 0.06 -0.13 0.04 0.03 13 1 -0.07 0.09 0.00 0.17 -0.25 0.00 0.07 -0.11 0.00 14 1 -0.03 -0.01 0.01 0.06 -0.06 -0.06 -0.02 -0.01 0.00 15 16 0.00 -0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 16 8 -0.01 0.01 -0.19 -0.01 0.01 -0.27 0.00 0.00 0.13 17 8 -0.01 0.00 0.00 -0.05 -0.05 0.02 0.00 0.00 0.00 18 1 -0.58 -0.05 0.08 0.16 -0.09 0.13 -0.59 0.01 0.02 19 1 -0.06 0.01 0.01 0.08 0.04 -0.03 0.07 0.04 -0.05 28 29 30 A A A Frequencies -- 1114.5508 1151.4979 1155.4016 Red. masses -- 5.7728 1.2208 1.3540 Frc consts -- 4.2251 0.9538 1.0649 IR Inten -- 37.1366 4.8659 4.0864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 -0.03 0.00 -0.07 0.06 0.01 2 6 -0.02 0.11 -0.01 0.00 0.04 0.00 0.05 0.05 -0.01 3 6 -0.05 -0.09 0.00 -0.01 -0.04 0.01 -0.02 0.00 0.01 4 6 0.10 -0.10 0.04 0.01 -0.06 -0.03 -0.03 -0.01 -0.01 5 6 -0.01 0.00 -0.01 -0.01 0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.05 0.02 0.01 0.00 0.00 -0.08 -0.05 0.02 7 1 -0.05 0.05 -0.01 -0.04 0.06 0.00 0.09 0.00 0.00 8 1 -0.08 -0.05 0.02 -0.18 -0.30 0.06 0.17 0.40 -0.06 9 1 0.24 0.07 -0.05 0.03 0.03 -0.02 0.48 0.02 -0.08 10 6 0.09 0.05 0.00 0.04 0.01 0.00 0.00 0.01 -0.01 11 6 0.33 0.26 -0.15 0.00 0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 0.03 -0.28 0.07 0.01 0.39 -0.09 -0.06 13 1 -0.07 -0.07 0.02 0.08 -0.15 0.00 0.16 -0.52 0.02 14 1 -0.26 0.10 0.00 0.59 0.07 -0.14 0.19 0.01 -0.04 15 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 8 -0.28 -0.18 0.09 -0.01 0.00 0.05 0.01 0.01 0.01 18 1 0.03 0.10 -0.12 -0.01 0.05 -0.07 0.02 0.00 0.01 19 1 0.61 0.10 -0.18 -0.58 0.00 0.17 -0.16 -0.01 0.04 31 32 33 A A A Frequencies -- 1162.4983 1204.4327 1234.9906 Red. masses -- 1.3677 1.1579 1.1517 Frc consts -- 1.0890 0.9897 1.0349 IR Inten -- 22.2044 39.4152 44.0676 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 -0.02 -0.06 0.01 0.01 4 6 0.02 0.06 -0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.05 0.01 -0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 0.02 -0.05 0.00 -0.40 0.48 0.08 0.24 0.42 0.12 8 1 0.26 0.38 -0.08 0.06 0.12 -0.02 -0.14 -0.21 0.04 9 1 -0.27 -0.03 0.05 -0.27 0.04 0.02 0.35 -0.05 -0.05 10 6 -0.03 -0.02 0.00 0.07 -0.07 0.04 -0.04 -0.04 0.02 11 6 0.07 -0.01 -0.04 0.01 -0.01 0.00 -0.02 -0.01 0.01 12 1 0.26 -0.09 -0.05 0.05 -0.01 -0.01 0.28 -0.01 -0.04 13 1 -0.24 0.48 -0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 0.42 0.00 -0.11 -0.02 0.01 0.01 0.04 0.08 0.03 15 16 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 16 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 -0.04 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 -0.04 0.06 -0.45 0.22 -0.46 0.27 0.16 -0.39 19 1 -0.29 -0.07 0.13 0.03 0.01 -0.02 -0.01 0.05 -0.07 34 35 36 A A A Frequencies -- 1242.6997 1245.3273 1275.8231 Red. masses -- 1.1659 1.2198 1.4358 Frc consts -- 1.0609 1.1146 1.3769 IR Inten -- 19.1568 4.0684 45.6263 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.03 -0.01 0.01 -0.05 -0.04 0.01 2 6 -0.05 0.01 0.01 0.05 0.00 -0.01 0.01 0.03 0.00 3 6 -0.03 -0.04 0.01 0.03 0.03 -0.01 -0.06 0.01 0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 0.01 0.07 -0.04 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.08 -0.03 -0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 -0.05 -0.01 0.01 7 1 0.17 0.11 0.03 -0.20 -0.21 -0.06 -0.24 -0.11 -0.05 8 1 0.24 0.32 -0.07 -0.21 -0.28 0.06 0.02 0.06 -0.01 9 1 -0.14 0.01 0.02 0.02 0.00 0.00 0.32 0.00 -0.05 10 6 -0.01 0.00 0.00 0.02 0.01 -0.01 0.10 0.02 -0.02 11 6 0.01 -0.05 0.00 0.03 -0.07 0.01 0.00 0.01 0.00 12 1 -0.27 0.02 0.04 0.29 -0.03 -0.05 -0.20 -0.01 0.04 13 1 0.04 -0.08 0.00 -0.03 0.06 0.00 -0.22 0.35 0.00 14 1 -0.14 0.48 0.25 0.18 0.47 0.18 -0.48 -0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 -0.02 0.01 0.03 0.04 -0.01 18 1 0.25 0.04 -0.11 -0.27 -0.08 0.21 -0.35 -0.03 0.12 19 1 -0.27 0.31 -0.33 0.00 0.30 -0.42 -0.41 -0.01 0.14 37 38 39 A A A Frequencies -- 1282.1262 1304.2938 1347.7867 Red. masses -- 2.0780 1.3124 4.2168 Frc consts -- 2.0126 1.3155 4.5131 IR Inten -- 33.0021 16.4861 1.8377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 0.01 2 6 0.01 -0.06 0.00 -0.05 0.00 0.01 0.14 0.11 -0.03 3 6 0.06 0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 -0.05 4 6 -0.05 0.16 -0.01 0.04 0.01 -0.01 0.21 -0.05 -0.03 5 6 -0.03 -0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 0.03 7 1 0.01 0.10 0.04 -0.12 -0.02 -0.02 0.07 0.00 0.04 8 1 -0.06 -0.10 0.02 0.17 0.21 -0.05 -0.32 -0.16 0.07 9 1 0.60 -0.10 -0.09 0.34 -0.03 -0.05 -0.42 0.15 0.05 10 6 -0.09 -0.07 0.02 0.06 0.01 -0.01 -0.17 -0.07 0.03 11 6 0.14 -0.07 -0.03 -0.11 0.02 0.03 -0.13 0.06 0.02 12 1 -0.65 0.02 0.11 -0.33 0.04 0.05 -0.45 -0.10 0.08 13 1 0.08 -0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 0.03 14 1 -0.05 0.01 0.03 0.50 0.07 -0.09 0.14 0.09 -0.01 15 16 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 18 1 -0.09 0.01 -0.09 -0.18 0.00 0.04 0.13 -0.03 -0.03 19 1 -0.09 -0.04 0.02 0.52 0.05 -0.20 0.14 0.07 -0.09 40 41 42 A A A Frequencies -- 1477.8415 1535.3215 1645.1159 Red. masses -- 4.6885 4.9086 10.4018 Frc consts -- 6.0331 6.8172 16.5864 IR Inten -- 18.5122 35.5038 0.9194 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 -0.04 0.00 0.23 -0.02 -0.08 0.19 0.00 2 6 0.01 -0.18 0.02 0.20 -0.08 -0.03 0.26 -0.13 -0.03 3 6 -0.24 0.11 0.03 -0.23 -0.16 0.05 -0.17 0.44 -0.01 4 6 0.26 0.05 -0.05 -0.17 0.19 0.01 0.11 -0.32 0.01 5 6 -0.06 -0.17 0.03 0.20 0.04 -0.04 -0.34 0.19 0.04 6 6 -0.17 0.17 0.01 -0.04 -0.22 0.03 0.26 -0.40 -0.01 7 1 -0.03 0.04 0.00 0.07 0.03 0.01 -0.07 0.01 0.00 8 1 -0.22 -0.47 0.08 -0.21 -0.14 0.05 -0.07 0.06 0.01 9 1 -0.05 -0.14 0.02 -0.49 -0.01 0.08 -0.02 -0.04 0.01 10 6 0.08 0.00 -0.01 0.07 0.05 -0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 0.07 0.18 0.07 -0.03 13 1 0.17 -0.52 0.02 -0.18 0.15 0.02 -0.02 0.14 -0.01 14 1 0.06 0.04 0.01 0.08 -0.06 -0.04 -0.08 0.05 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.00 0.00 0.09 0.02 -0.03 -0.20 0.00 0.04 19 1 0.07 0.02 -0.05 0.11 -0.05 0.02 -0.12 0.04 -0.03 43 44 45 A A A Frequencies -- 1647.6644 2647.9812 2663.5217 Red. masses -- 10.6690 1.0840 1.0861 Frc consts -- 17.0651 4.4783 4.5397 IR Inten -- 16.7704 51.2234 102.2836 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.02 -0.03 0.00 0.00 -0.01 -0.06 -0.16 0.71 8 1 -0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.00 12 1 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.10 0.01 0.02 0.17 -0.34 0.73 0.00 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.08 0.00 0.05 0.00 0.00 0.00 0.04 0.62 0.27 19 1 -0.15 0.03 0.01 0.09 0.45 0.33 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6345 2732.1095 2747.7571 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6094 4.7578 IR Inten -- 65.6062 102.8031 26.1577 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 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 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 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 7 1 0.00 0.00 0.03 -0.05 -0.11 0.67 0.00 0.00 -0.03 8 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.38 -0.27 -0.04 9 1 0.00 0.00 0.00 0.01 0.11 -0.01 0.02 0.35 -0.04 10 6 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 0.00 0.00 11 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.05 -0.01 0.00 -0.01 0.00 0.05 0.61 -0.07 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 0.09 14 1 0.12 -0.20 0.52 -0.01 0.01 -0.02 0.00 0.01 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.02 -0.03 -0.64 -0.33 0.00 0.04 0.02 19 1 -0.15 -0.62 -0.51 0.01 0.03 0.02 0.00 0.02 0.02 49 50 51 A A A Frequencies -- 2752.4865 2757.7605 2767.2921 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2135 205.9773 130.6143 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 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 0.00 -0.05 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 7 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 8 1 -0.51 0.36 0.05 -0.23 0.16 0.02 0.45 -0.32 -0.05 9 1 -0.03 -0.44 0.04 0.05 0.68 -0.07 -0.03 -0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.63 -0.07 0.02 0.30 -0.03 0.03 0.33 -0.04 13 1 -0.10 -0.05 0.02 0.53 0.25 -0.11 0.54 0.26 -0.11 14 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.05 -0.02 19 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.02 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.821752449.139642931.88155 X 0.99998 -0.00115 -0.00653 Y 0.00098 0.99966 -0.02608 Z 0.00656 0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03536 0.02954 Rotational constants (GHZ): 2.14896 0.73689 0.61556 Zero-point vibrational energy 355782.8 (Joules/Mol) 85.03414 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.11 139.91 203.35 324.42 366.69 (Kelvin) 423.57 487.70 565.46 590.05 628.81 654.36 818.26 883.24 919.69 954.16 1074.68 1140.60 1191.44 1229.94 1256.74 1291.31 1358.00 1397.29 1416.37 1522.24 1539.82 1572.40 1603.59 1656.75 1662.36 1672.57 1732.91 1776.87 1787.97 1791.75 1835.62 1844.69 1876.59 1939.16 2126.28 2208.98 2366.95 2370.62 3809.85 3832.21 3901.43 3930.89 3953.40 3960.21 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099706 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.897 Vibration 1 0.593 1.984 5.975 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137642D-45 -45.861249 -105.599429 Total V=0 0.294532D+17 16.469132 37.921577 Vib (Bot) 0.182901D-59 -59.737783 -137.551330 Vib (Bot) 1 0.742836D+01 0.870893 2.005305 Vib (Bot) 2 0.211157D+01 0.324606 0.747434 Vib (Bot) 3 0.143815D+01 0.157804 0.363356 Vib (Bot) 4 0.875217D+00 -0.057884 -0.133283 Vib (Bot) 5 0.764012D+00 -0.116900 -0.269171 Vib (Bot) 6 0.648006D+00 -0.188421 -0.433856 Vib (Bot) 7 0.548152D+00 -0.261099 -0.601203 Vib (Bot) 8 0.455822D+00 -0.341205 -0.785654 Vib (Bot) 9 0.431371D+00 -0.365149 -0.840788 Vib (Bot) 10 0.396474D+00 -0.401785 -0.925145 Vib (Bot) 11 0.375580D+00 -0.425297 -0.979283 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305788 Vib (Bot) 13 0.239760D+00 -0.620224 -1.428119 Vib (V=0) 0.391379D+03 2.592598 5.969677 Vib (V=0) 1 0.794517D+01 0.900103 2.072564 Vib (V=0) 2 0.266996D+01 0.426506 0.982065 Vib (V=0) 3 0.202259D+01 0.305907 0.704377 Vib (V=0) 4 0.150797D+01 0.178393 0.410765 Vib (V=0) 5 0.141308D+01 0.150167 0.345772 Vib (V=0) 6 0.131848D+01 0.120074 0.276480 Vib (V=0) 7 0.124194D+01 0.094100 0.216672 Vib (V=0) 8 0.117659D+01 0.070625 0.162620 Vib (V=0) 9 0.116036D+01 0.064594 0.148734 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112535D+01 0.051287 0.118093 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023052 0.053079 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879063D+06 5.944020 13.686612 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001784 0.000002874 0.000001900 2 6 0.000003968 0.000000051 -0.000001362 3 6 0.000001509 -0.000004934 -0.000002186 4 6 -0.000005435 0.000004283 0.000002413 5 6 0.000004347 0.000002148 -0.000000573 6 6 -0.000001426 -0.000003859 -0.000001606 7 1 -0.000001541 0.000001376 0.000001647 8 1 0.000000139 -0.000000461 -0.000000401 9 1 -0.000000666 0.000000008 0.000000251 10 6 -0.000001063 -0.000001514 -0.000002387 11 6 -0.000001369 -0.000002548 0.000000159 12 1 -0.000000335 -0.000000696 0.000000295 13 1 0.000000402 0.000000487 0.000000560 14 1 0.000001341 0.000000227 0.000000178 15 16 -0.000003903 0.000004254 -0.000002661 16 8 0.000000078 0.000000998 0.000001814 17 8 0.000005173 -0.000003260 0.000001534 18 1 0.000000643 0.000000273 0.000001088 19 1 -0.000000077 0.000000293 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005435 RMS 0.000002202 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005756 RMS 0.000001073 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16008 Eigenvalues --- 0.16695 0.19258 0.20706 0.24243 0.24998 Eigenvalues --- 0.25242 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37865 0.40882 Eigenvalues --- 0.48203 0.49708 0.52468 0.53125 0.53998 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 83.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016935 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 0.00000 0.00001 0.00001 2.63290 R2 2.64566 0.00000 0.00000 -0.00001 -0.00001 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66250 0.00000 0.00000 -0.00002 -0.00002 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65456 0.00000 0.00000 0.00002 0.00002 2.65458 R7 2.81653 0.00000 0.00000 -0.00001 -0.00001 2.81652 R8 2.65770 0.00000 0.00000 -0.00002 -0.00002 2.65769 R9 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R10 2.63331 0.00000 0.00000 0.00002 0.00002 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09680 0.00000 0.00000 -0.00001 -0.00001 2.09679 R14 3.44489 0.00000 0.00000 0.00001 0.00001 3.44490 R15 2.09410 0.00000 0.00000 -0.00001 -0.00001 2.09409 R16 2.10123 0.00000 0.00000 0.00000 0.00000 2.10124 R17 2.69689 0.00000 0.00000 0.00001 0.00001 2.69690 R18 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 R19 2.76653 0.00000 0.00000 0.00000 0.00000 2.76654 R20 3.18851 -0.00001 0.00000 -0.00003 -0.00003 3.18848 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09569 A3 2.09478 0.00000 0.00000 0.00001 0.00001 2.09479 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08677 0.00000 0.00000 -0.00001 -0.00001 2.08676 A6 2.08773 0.00000 0.00000 0.00001 0.00001 2.08774 A7 2.08044 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05705 0.00000 0.00000 0.00002 0.00002 2.05707 A9 2.14551 0.00000 0.00000 -0.00003 -0.00003 2.14548 A10 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A11 2.16006 0.00000 0.00000 0.00000 0.00000 2.16006 A12 2.03651 0.00000 0.00000 0.00000 0.00000 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08851 0.00000 0.00000 0.00001 0.00001 2.08852 A15 2.08584 0.00000 0.00000 -0.00001 -0.00001 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09641 0.00000 0.00000 0.00001 0.00001 2.09642 A18 2.09733 0.00000 0.00000 -0.00001 -0.00001 2.09731 A19 1.91349 0.00000 0.00000 -0.00001 -0.00001 1.91348 A20 1.98430 0.00000 0.00000 -0.00005 -0.00005 1.98425 A21 1.93642 0.00000 0.00000 0.00003 0.00003 1.93645 A22 1.87502 0.00000 0.00000 0.00001 0.00001 1.87503 A23 1.85349 0.00000 0.00000 0.00002 0.00002 1.85352 A24 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A25 1.92874 0.00000 0.00000 0.00001 0.00001 1.92875 A26 2.00153 0.00000 0.00000 0.00004 0.00004 2.00157 A27 1.95185 0.00000 0.00000 -0.00002 -0.00002 1.95183 A28 1.88237 0.00000 0.00000 -0.00004 -0.00004 1.88234 A29 1.90896 0.00000 0.00000 0.00001 0.00001 1.90897 A30 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A31 1.87765 0.00000 0.00000 0.00002 0.00002 1.87767 A32 1.69662 0.00000 0.00000 -0.00003 -0.00003 1.69659 A33 1.91638 0.00000 0.00000 0.00001 0.00001 1.91639 A34 2.05601 0.00000 0.00000 0.00002 0.00002 2.05603 D1 0.00023 0.00000 0.00000 0.00000 0.00000 0.00024 D2 3.13878 0.00000 0.00000 -0.00001 -0.00001 3.13877 D3 -3.13923 0.00000 0.00000 -0.00001 -0.00001 -3.13924 D4 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00070 D5 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D6 -3.14080 0.00000 0.00000 0.00001 0.00001 -3.14078 D7 3.13761 0.00000 0.00000 0.00000 0.00000 3.13762 D8 -0.00133 0.00000 0.00000 0.00002 0.00002 -0.00131 D9 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00014 D10 -3.12194 0.00000 0.00000 -0.00002 -0.00002 -3.12195 D11 -3.13868 0.00000 0.00000 0.00000 0.00000 -3.13867 D12 0.02271 0.00000 0.00000 -0.00001 -0.00001 0.02270 D13 0.00163 0.00000 0.00000 0.00001 0.00001 0.00164 D14 3.11338 0.00000 0.00000 0.00003 0.00003 3.11340 D15 3.12238 0.00000 0.00000 0.00002 0.00002 3.12240 D16 -0.04906 0.00000 0.00000 0.00004 0.00004 -0.04902 D17 1.42653 0.00000 0.00000 0.00027 0.00027 1.42680 D18 -2.75779 0.00000 0.00000 0.00025 0.00025 -2.75754 D19 -0.61520 0.00000 0.00000 0.00023 0.00023 -0.61497 D20 -1.69448 0.00000 0.00000 0.00026 0.00026 -1.69423 D21 0.40439 0.00000 0.00000 0.00023 0.00023 0.40462 D22 2.54698 0.00000 0.00000 0.00022 0.00022 2.54719 D23 -0.00329 0.00000 0.00000 -0.00001 -0.00001 -0.00330 D24 3.13608 0.00000 0.00000 -0.00002 -0.00002 3.13606 D25 -3.11711 0.00000 0.00000 -0.00003 -0.00003 -3.11714 D26 0.02225 0.00000 0.00000 -0.00003 -0.00003 0.02222 D27 -1.89674 0.00000 0.00000 -0.00028 -0.00028 -1.89702 D28 0.23513 0.00000 0.00000 -0.00029 -0.00029 0.23484 D29 2.25535 0.00000 0.00000 -0.00028 -0.00028 2.25507 D30 1.21579 0.00000 0.00000 -0.00026 -0.00026 1.21553 D31 -2.93553 0.00000 0.00000 -0.00027 -0.00027 -2.93580 D32 -0.91531 0.00000 0.00000 -0.00026 -0.00026 -0.91557 D33 0.00340 0.00000 0.00000 0.00001 0.00001 0.00340 D34 -3.14084 0.00000 0.00000 -0.00001 -0.00001 -3.14086 D35 -3.13597 0.00000 0.00000 0.00001 0.00001 -3.13596 D36 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D37 1.18419 0.00000 0.00000 -0.00024 -0.00024 1.18395 D38 -0.79622 0.00000 0.00000 -0.00024 -0.00024 -0.79646 D39 -2.97855 0.00000 0.00000 -0.00027 -0.00027 -2.97883 D40 1.32422 0.00000 0.00000 -0.00028 -0.00028 1.32395 D41 -0.98067 0.00000 0.00000 -0.00024 -0.00024 -0.98091 D42 -2.96108 0.00000 0.00000 -0.00024 -0.00024 -2.96132 D43 -0.84781 0.00000 0.00000 0.00024 0.00024 -0.84757 D44 1.30903 0.00000 0.00000 0.00025 0.00025 1.30928 D45 -2.96311 0.00000 0.00000 0.00024 0.00024 -2.96287 D46 1.06453 0.00000 0.00000 0.00001 0.00001 1.06454 D47 -0.88436 0.00000 0.00000 0.00000 0.00000 -0.88435 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-6.668013D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1081 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6873 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9031 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0747 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.022 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8185 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5632 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6181 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2007 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8603 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9286 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5337 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7625 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6832 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8271 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6626 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5101 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1154 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1679 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6348 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6922 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.9489 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4309 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.1973 -DE/DX = 0.0 ! ! A24 A(15,10,18) 108.6091 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5088 -DE/DX = 0.0 ! ! A26 A(4,11,17) 114.6793 -DE/DX = 0.0 ! ! A27 A(4,11,19) 111.8326 -DE/DX = 0.0 ! ! A28 A(14,11,17) 107.8521 -DE/DX = 0.0 ! ! A29 A(14,11,19) 109.3756 -DE/DX = 0.0 ! ! A30 A(17,11,19) 102.191 -DE/DX = 0.0 ! ! A31 A(10,15,16) 107.5816 -DE/DX = 0.0 ! ! A32 A(10,15,17) 97.2091 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.8003 -DE/DX = 0.0 ! ! A34 A(11,17,15) 117.8008 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0134 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8388 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8646 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0393 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1061 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9544 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7721 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0762 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0077 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8737 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8329 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.301 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0936 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3834 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.8992 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.811 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7339 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -158.0095 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -35.2483 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.0868 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.1698 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 145.9309 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1885 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6839 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.5974 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2751 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.6751 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) 13.4718 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 129.2222 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6596 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) -168.1935 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -52.4431 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1946 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9572 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.678 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1702 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 67.849 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -45.6201 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) -170.6585 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) 75.8724 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) -56.1884 -DE/DX = 0.0 ! ! D42 D(18,10,15,17) -169.6574 -DE/DX = 0.0 ! ! D43 D(4,11,17,15) -48.5757 -DE/DX = 0.0 ! ! D44 D(14,11,17,15) 75.002 -DE/DX = 0.0 ! ! D45 D(19,11,17,15) -169.7737 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) 60.993 -DE/DX = 0.0 ! ! D47 D(16,15,17,11) -50.6698 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8O2S1|EJR15|11-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||tu torial3_ejr15_optsymbreak||0,1|C,-2.9054852181,-1.1945073632,0.0386299 859|C,-1.5986299922,-1.6020784986,-0.2205827785|C,-0.5485454132,-0.664 6061004,-0.2802562867|C,-0.8318800562,0.6958265785,-0.0747807918|C,-2. 1541069159,1.0965982812,0.1879927936|C,-3.1860549179,0.1617972595,0.24 30503765|H,0.9309853213,-1.3021551102,-1.6832946738|H,-3.7073973592,-1 .9295867174,0.0842190055|H,-1.3862493887,-2.6586147869,-0.3761054239|C ,0.8196177939,-1.1698693073,-0.587272531|C,0.2140174721,1.7783399695,- 0.0807524162|H,-2.375464373,2.1509074418,0.3528522245|H,-4.205457877,0 .4838849725,0.4465000373|H,0.3782979604,2.1669855266,0.9480061364|S,2. 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0428,-0.00000241,-0.00000435,-0.00000215,0.00000057,0.00000143,0.00000 386,0.00000161,0.00000154,-0.00000138,-0.00000165,-0.00000014,0.000000 46,0.00000040,0.00000067,0.,-0.00000025,0.00000106,0.00000151,0.000002 39,0.00000137,0.00000255,-0.00000016,0.00000033,0.00000070,-0.00000030 ,-0.00000040,-0.00000049,-0.00000056,-0.00000134,-0.00000023,-0.000000 18,0.00000390,-0.00000425,0.00000266,-0.00000008,-0.00000100,-0.000001 81,-0.00000517,0.00000326,-0.00000153,-0.00000064,-0.00000027,-0.00000 109,0.00000008,-0.00000029,0.00000066|||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 16:21:06 2017.