Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12888. 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 23-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk Default route: MaxDisk=10GB ----------------------------------------------- # opt=(calcfc,ts,noeigen) pm6 geom=connectivity ----------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,135=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.17391 -0.89326 -0.2879 C -1.92469 -1.47789 -0.07524 C -0.80961 -0.6777 0.22736 C -0.96229 0.72097 0.29338 C -2.21901 1.30027 0.07567 C -3.32452 0.49573 -0.20651 H -4.03464 -1.52043 -0.5166 H -1.81716 -2.55921 -0.13644 H -2.33472 2.38251 0.12447 H -4.30097 0.94852 -0.36842 O 3.41784 -0.35428 0.55512 C 0.24421 1.57888 0.54873 H 0.09319 2.64206 0.27275 H 0.58934 1.52481 1.59923 C 0.5033 -1.30712 0.51227 H 0.64896 -1.39901 1.61178 H 0.56499 -2.3438 0.13221 S 2.42876 -0.32018 -0.52501 O 1.79841 1.2303 -0.6608 Add virtual bond connecting atoms O19 and C12 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,18) 1.465 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1087 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(12,19) 2.0 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1129 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.1059 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.6792 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.215 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8762 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9088 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2982 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7406 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9593 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.305 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.1269 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 120.5443 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0401 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 119.208 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 120.7139 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2315 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9401 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.8282 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9004 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0512 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0475 calculate D2E/DX2 analytically ! ! A19 A(4,12,13) 113.3221 calculate D2E/DX2 analytically ! ! A20 A(4,12,14) 112.5672 calculate D2E/DX2 analytically ! ! A21 A(4,12,19) 114.9467 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 108.9955 calculate D2E/DX2 analytically ! ! A23 A(13,12,19) 97.0329 calculate D2E/DX2 analytically ! ! A24 A(14,12,19) 108.85 calculate D2E/DX2 analytically ! ! A25 A(3,15,16) 109.912 calculate D2E/DX2 analytically ! ! A26 A(3,15,17) 112.4 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 104.7629 calculate D2E/DX2 analytically ! ! A28 A(11,18,19) 109.5459 calculate D2E/DX2 analytically ! ! A29 A(12,19,18) 113.8121 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2519 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.7526 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.6638 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.163 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6152 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7235 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4691 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.1922 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9647 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) 177.2694 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5356 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,15) -2.2303 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8192 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) -176.9549 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) -177.4073 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,12) 4.8186 calculate D2E/DX2 analytically ! ! D17 D(2,3,15,16) -96.9637 calculate D2E/DX2 analytically ! ! D18 D(2,3,15,17) 19.2962 calculate D2E/DX2 analytically ! ! D19 D(4,3,15,16) 81.2483 calculate D2E/DX2 analytically ! ! D20 D(4,3,15,17) -162.4919 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0385 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -179.8352 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,6) 177.7786 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,9) -2.0952 calculate D2E/DX2 analytically ! ! D25 D(3,4,12,13) 161.9513 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,14) -73.7841 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,19) 51.6106 calculate D2E/DX2 analytically ! ! D28 D(5,4,12,13) -15.8073 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,14) 108.4573 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,19) -126.148 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.7591 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.5796 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.1148 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.5465 calculate D2E/DX2 analytically ! ! D35 D(4,12,19,18) -62.553 calculate D2E/DX2 analytically ! ! D36 D(13,12,19,18) 177.6232 calculate D2E/DX2 analytically ! ! D37 D(14,12,19,18) 64.7517 calculate D2E/DX2 analytically ! ! D38 D(11,18,19,12) -86.5256 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.173914 -0.893263 -0.287896 2 6 0 -1.924686 -1.477893 -0.075236 3 6 0 -0.809612 -0.677701 0.227362 4 6 0 -0.962294 0.720974 0.293383 5 6 0 -2.219012 1.300271 0.075666 6 6 0 -3.324522 0.495727 -0.206512 7 1 0 -4.034637 -1.520427 -0.516598 8 1 0 -1.817159 -2.559207 -0.136436 9 1 0 -2.334718 2.382512 0.124472 10 1 0 -4.300972 0.948521 -0.368416 11 8 0 3.417844 -0.354278 0.555115 12 6 0 0.244208 1.578877 0.548729 13 1 0 0.093190 2.642057 0.272746 14 1 0 0.589336 1.524805 1.599232 15 6 0 0.503300 -1.307115 0.512270 16 1 0 0.648955 -1.399014 1.611782 17 1 0 0.564989 -2.343801 0.132214 18 16 0 2.428763 -0.320177 -0.525008 19 8 0 1.798407 1.230295 -0.660798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395560 0.000000 3 C 2.429379 1.405440 0.000000 4 C 2.799091 2.428393 1.408532 0.000000 5 C 2.419836 2.797784 2.433473 1.400830 0.000000 6 C 1.399500 2.423211 2.808906 2.425026 1.396090 7 H 1.089258 2.156039 3.415326 3.888347 3.406407 8 H 2.153856 1.088369 2.165078 3.416888 3.886135 9 H 3.406611 3.887253 3.420737 2.161663 1.089502 10 H 2.160766 3.408838 3.897325 3.411235 2.157659 11 O 6.667267 5.495678 4.252459 4.517774 5.894196 12 C 4.300579 3.799642 2.511167 1.502280 2.523661 13 H 4.846316 4.600750 3.440626 2.192038 2.680580 14 H 4.854931 4.259148 2.947900 2.181500 3.202887 15 C 3.785953 2.503886 1.483601 2.511777 3.794742 16 H 4.298708 3.078292 2.136429 2.971304 4.227414 17 H 4.032363 2.644109 2.162052 3.428034 4.586188 18 S 5.636900 4.527154 3.343794 3.640471 4.958677 19 O 5.419643 4.640968 3.351274 2.965019 4.084964 6 7 8 9 10 6 C 0.000000 7 H 2.159929 0.000000 8 H 3.407297 2.478063 0.000000 9 H 2.156205 4.305070 4.975593 0.000000 10 H 1.088435 2.487689 4.304335 2.483027 0.000000 11 O 6.838281 7.618920 5.722343 6.384939 7.882279 12 C 3.805186 5.389724 4.673588 2.734352 4.679441 13 H 4.064133 5.915090 5.556079 2.446239 4.752664 14 H 4.431478 5.927166 5.048061 3.385361 5.302721 15 C 4.291749 4.657998 2.715342 4.670983 5.380012 16 H 4.762852 5.145948 3.237906 5.041263 5.825280 17 H 4.827624 4.717569 2.406907 5.544943 5.896405 18 S 5.819573 6.573904 4.815817 5.515170 6.850069 19 O 5.195225 6.450711 5.263801 4.361992 6.112880 11 12 13 14 15 11 O 0.000000 12 C 3.716059 0.000000 13 H 4.484538 1.108749 0.000000 14 H 3.552688 1.107065 1.803879 0.000000 15 C 3.066643 2.897828 3.977628 3.034577 0.000000 16 H 3.142414 3.187748 4.293268 2.924454 1.112918 17 H 3.503688 3.957750 5.010102 4.137493 1.105878 18 S 1.464961 3.087329 3.855664 3.361524 2.399458 19 O 2.571360 2.000000 2.402570 2.579985 3.080883 16 17 18 19 16 H 0.000000 17 H 1.757497 0.000000 18 S 2.982864 2.828542 0.000000 19 O 3.660482 3.863205 1.679211 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.173914 -0.893263 -0.287896 2 6 0 -1.924686 -1.477893 -0.075236 3 6 0 -0.809612 -0.677701 0.227362 4 6 0 -0.962294 0.720974 0.293383 5 6 0 -2.219012 1.300271 0.075666 6 6 0 -3.324522 0.495727 -0.206512 7 1 0 -4.034637 -1.520427 -0.516598 8 1 0 -1.817159 -2.559207 -0.136436 9 1 0 -2.334718 2.382512 0.124472 10 1 0 -4.300972 0.948521 -0.368416 11 8 0 3.417844 -0.354278 0.555115 12 6 0 0.244208 1.578877 0.548729 13 1 0 0.093190 2.642057 0.272746 14 1 0 0.589336 1.524805 1.599232 15 6 0 0.503300 -1.307115 0.512270 16 1 0 0.648955 -1.399014 1.611782 17 1 0 0.564989 -2.343801 0.132214 18 16 0 2.428763 -0.320177 -0.525008 19 8 0 1.798407 1.230295 -0.660798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3017655 0.5692821 0.4885340 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 329.0799605459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.646983935515E-01 A.U. after 22 cycles NFock= 21 Conv=0.89D-08 -V/T= 1.0019 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 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= 57 RMS=1.23D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.16D-03 Max=4.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.29D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.31D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.97D-07 Max=6.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.82D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=4.79D-08 Max=5.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.99D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. 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 -- -1.13026 -1.11136 -1.00596 -0.98731 -0.97014 Alpha occ. eigenvalues -- -0.89311 -0.84496 -0.78703 -0.76246 -0.72317 Alpha occ. eigenvalues -- -0.63363 -0.59558 -0.58078 -0.56581 -0.54472 Alpha occ. eigenvalues -- -0.53077 -0.51936 -0.51633 -0.50293 -0.48789 Alpha occ. eigenvalues -- -0.47127 -0.46074 -0.45099 -0.43970 -0.40100 Alpha occ. eigenvalues -- -0.38079 -0.37134 -0.35939 -0.30991 Alpha virt. eigenvalues -- -0.04807 -0.02426 0.00291 0.01306 0.03293 Alpha virt. eigenvalues -- 0.04819 0.08491 0.11658 0.14026 0.15985 Alpha virt. eigenvalues -- 0.16326 0.16888 0.17056 0.17518 0.18004 Alpha virt. eigenvalues -- 0.18166 0.19271 0.19477 0.20141 0.20448 Alpha virt. eigenvalues -- 0.21006 0.21493 0.21562 0.21755 0.21841 Alpha virt. eigenvalues -- 0.22019 0.24298 0.25484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055350 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.264110 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.800951 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.200108 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070965 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215272 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.857268 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837394 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857248 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843791 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.641351 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.869706 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862570 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853301 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.597846 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826404 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.850592 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.835117 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.660658 Mulliken charges: 1 1 C -0.055350 2 C -0.264110 3 C 0.199049 4 C -0.200108 5 C -0.070965 6 C -0.215272 7 H 0.142732 8 H 0.162606 9 H 0.142752 10 H 0.156209 11 O -0.641351 12 C 0.130294 13 H 0.137430 14 H 0.146699 15 C -0.597846 16 H 0.173596 17 H 0.149408 18 S 1.164883 19 O -0.660658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087382 2 C -0.101504 3 C 0.199049 4 C -0.200108 5 C 0.071787 6 C -0.059063 11 O -0.641351 12 C 0.414424 15 C -0.274841 18 S 1.164883 19 O -0.660658 APT charges: 1 1 C -0.055350 2 C -0.264110 3 C 0.199049 4 C -0.200108 5 C -0.070965 6 C -0.215272 7 H 0.142732 8 H 0.162606 9 H 0.142752 10 H 0.156209 11 O -0.641351 12 C 0.130294 13 H 0.137430 14 H 0.146699 15 C -0.597846 16 H 0.173596 17 H 0.149408 18 S 1.164883 19 O -0.660658 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087382 2 C -0.101504 3 C 0.199049 4 C -0.200108 5 C 0.071787 6 C -0.059063 11 O -0.641351 12 C 0.414424 15 C -0.274841 18 S 1.164883 19 O -0.660658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4405 Y= -0.0430 Z= -0.7314 Tot= 4.5006 N-N= 3.290799605459D+02 E-N=-5.875973764788D+02 KE=-3.375575881240D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 153.294 0.994 106.567 0.617 -3.393 42.145 Calling FoFJK, ICntrl= 100147 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 0.005370823 -0.006234964 0.000601777 2 6 -0.009650406 -0.001097393 -0.004455800 3 6 0.034317710 -0.004987937 0.003910031 4 6 0.042117656 0.008988600 -0.005702989 5 6 -0.007104140 0.002333725 -0.005345664 6 6 0.002736497 0.007886110 0.002176083 7 1 -0.000421317 -0.000190312 0.000038569 8 1 0.000372180 -0.000023252 0.000008977 9 1 -0.000388492 0.000304943 -0.000157997 10 1 0.000156965 0.000032249 0.000315135 11 8 -0.011324535 -0.005591030 -0.011391638 12 6 0.003530445 -0.000729017 -0.021936246 13 1 0.011836724 -0.010198405 -0.008161415 14 1 0.017411168 -0.009897159 -0.016861021 15 6 0.009154739 0.000716658 -0.011992877 16 1 0.011979599 0.011188071 -0.015115475 17 1 0.006013191 0.012233320 -0.000996090 18 16 -0.062461086 0.032341554 0.041290990 19 8 -0.053647722 -0.037075761 0.053775651 ------------------------------------------------------------------- Cartesian Forces: Max 0.062461086 RMS 0.018701506 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.208724294 RMS 0.046287211 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.35390 -0.04744 -0.00456 0.00139 0.01027 Eigenvalues --- 0.01227 0.01288 0.01786 0.01938 0.02301 Eigenvalues --- 0.02726 0.02966 0.03054 0.03091 0.04070 Eigenvalues --- 0.04551 0.05268 0.06874 0.08762 0.09350 Eigenvalues --- 0.10905 0.10932 0.11102 0.11252 0.12411 Eigenvalues --- 0.14063 0.14625 0.15258 0.15834 0.16251 Eigenvalues --- 0.17995 0.22974 0.23958 0.24647 0.24910 Eigenvalues --- 0.25395 0.26341 0.26461 0.27568 0.28136 Eigenvalues --- 0.29436 0.32812 0.35392 0.41285 0.46546 Eigenvalues --- 0.51311 0.52599 0.53291 0.54519 0.68774 Eigenvalues --- 0.90223 Eigenvectors required to have negative eigenvalues: R16 A29 A21 R19 A23 1 -0.43286 -0.40676 -0.37080 0.32301 0.24626 D27 D30 R7 A11 D35 1 -0.23575 -0.21471 0.18932 -0.16460 0.14416 RFO step: Lambda0=1.838297661D-01 Lambda=-1.71825981D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.05869588 RMS(Int)= 0.00162957 Iteration 2 RMS(Cart)= 0.00397886 RMS(Int)= 0.00049703 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00049703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63723 0.00612 0.00000 -0.02109 -0.02117 2.61605 R2 2.64467 0.01951 0.00000 0.02006 0.01994 2.66461 R3 2.05840 0.00043 0.00000 0.00072 0.00072 2.05912 R4 2.65590 0.00252 0.00000 0.02626 0.02629 2.68219 R5 2.05672 0.00006 0.00000 0.00028 0.00028 2.05700 R6 2.66174 -0.02362 0.00000 0.00927 0.00939 2.67113 R7 2.80360 0.00839 0.00000 -0.05294 -0.05294 2.75066 R8 2.64719 -0.00430 0.00000 0.02541 0.02549 2.67268 R9 2.83890 -0.08757 0.00000 -0.06132 -0.06132 2.77757 R10 2.63823 -0.00110 0.00000 -0.02180 -0.02183 2.61639 R11 2.05886 0.00034 0.00000 0.00149 0.00149 2.06035 R12 2.05684 -0.00017 0.00000 -0.00056 -0.00056 2.05628 R13 2.76837 -0.01591 0.00000 -0.01729 -0.01729 2.75108 R14 2.09523 -0.00936 0.00000 -0.00602 -0.00602 2.08921 R15 2.09205 -0.01009 0.00000 -0.01018 -0.01018 2.08187 R16 3.77945 -0.14783 0.00000 0.17447 0.17447 3.95393 R17 2.10311 -0.01429 0.00000 -0.01917 -0.01917 2.08394 R18 2.08981 -0.01079 0.00000 -0.01288 -0.01288 2.07693 R19 3.17325 -0.04998 0.00000 -0.17080 -0.17080 3.00245 A1 2.09815 0.00760 0.00000 -0.00036 -0.00048 2.09767 A2 2.09223 -0.00371 0.00000 0.00505 0.00510 2.09733 A3 2.09280 -0.00388 0.00000 -0.00468 -0.00463 2.08818 A4 2.09960 -0.01156 0.00000 0.00714 0.00718 2.10678 A5 2.08987 0.00624 0.00000 0.00299 0.00297 2.09284 A6 2.09368 0.00536 0.00000 -0.01013 -0.01015 2.08354 A7 2.08226 -0.00717 0.00000 -0.00529 -0.00521 2.07705 A8 2.09661 0.05285 0.00000 -0.00740 -0.00768 2.08893 A9 2.10389 -0.04524 0.00000 0.01358 0.01330 2.11720 A10 2.09509 0.03561 0.00000 -0.01166 -0.01193 2.08317 A11 2.08057 -0.13290 0.00000 0.00854 0.00779 2.08836 A12 2.10685 0.09700 0.00000 0.00097 0.00025 2.10710 A13 2.09844 -0.02493 0.00000 0.01112 0.01123 2.10967 A14 2.09335 0.01286 0.00000 -0.00993 -0.01000 2.08335 A15 2.09140 0.01208 0.00000 -0.00117 -0.00124 2.09016 A16 2.09266 0.00054 0.00000 -0.00093 -0.00101 2.09165 A17 2.09529 -0.00014 0.00000 -0.00366 -0.00362 2.09167 A18 2.09522 -0.00040 0.00000 0.00457 0.00461 2.09983 A19 1.97784 0.06396 0.00000 0.01510 0.01361 1.99145 A20 1.96467 0.04045 0.00000 0.04821 0.04667 2.01134 A21 2.00620 -0.18994 0.00000 -0.06163 -0.06158 1.94462 A22 1.90233 -0.00880 0.00000 0.02755 0.02597 1.92830 A23 1.69354 0.08095 0.00000 -0.00744 -0.00741 1.68613 A24 1.89979 0.02032 0.00000 -0.02844 -0.02793 1.87186 A25 1.91833 0.01845 0.00000 0.05229 0.05121 1.96954 A26 1.96175 0.01007 0.00000 0.02935 0.02830 1.99005 A27 1.82846 0.00186 0.00000 0.00946 0.00758 1.83604 A28 1.91194 0.01561 0.00000 0.06604 0.06604 1.97798 A29 1.98640 -0.20872 0.00000 0.05242 0.05242 2.03882 D1 0.00440 0.00431 0.00000 0.01038 0.01032 0.01472 D2 3.13728 0.00942 0.00000 0.01118 0.01115 -3.13476 D3 -3.13572 -0.00106 0.00000 0.00477 0.00472 -3.13101 D4 -0.00285 0.00405 0.00000 0.00557 0.00555 0.00270 D5 0.01074 -0.00394 0.00000 -0.00412 -0.00415 0.00659 D6 -3.13677 -0.00405 0.00000 -0.00726 -0.00724 3.13918 D7 -3.13233 0.00143 0.00000 0.00150 0.00143 -3.13089 D8 0.00335 0.00132 0.00000 -0.00164 -0.00166 0.00170 D9 -0.01684 0.00418 0.00000 0.00053 0.00064 -0.01619 D10 3.09393 0.01946 0.00000 0.03369 0.03357 3.12751 D11 3.13349 -0.00095 0.00000 -0.00034 -0.00025 3.13324 D12 -0.03893 0.01433 0.00000 0.03282 0.03268 -0.00624 D13 0.01430 -0.01258 0.00000 -0.01772 -0.01753 -0.00323 D14 -3.08844 -0.00635 0.00000 0.04514 0.04521 -3.04324 D15 -3.09634 -0.02970 0.00000 -0.05063 -0.05063 3.13621 D16 0.08410 -0.02347 0.00000 0.01222 0.01211 0.09621 D17 -1.69234 -0.02213 0.00000 -0.08749 -0.08826 -1.78060 D18 0.33678 -0.00193 0.00000 -0.02455 -0.02391 0.31287 D19 1.41805 -0.00595 0.00000 -0.05426 -0.05490 1.36315 D20 -2.83602 0.01425 0.00000 0.00868 0.00946 -2.82656 D21 0.00067 0.01304 0.00000 0.02400 0.02387 0.02454 D22 -3.13872 0.00714 0.00000 0.01673 0.01659 -3.12212 D23 3.10282 0.00151 0.00000 -0.03965 -0.03940 3.06342 D24 -0.03657 -0.00439 0.00000 -0.04691 -0.04667 -0.08324 D25 2.82658 -0.04809 0.00000 -0.06036 -0.06118 2.76541 D26 -1.28777 0.02354 0.00000 0.02764 0.02846 -1.25932 D27 0.90077 -0.07286 0.00000 -0.02184 -0.02232 0.87846 D28 -0.27589 -0.04037 0.00000 0.00321 0.00271 -0.27318 D29 1.89294 0.03127 0.00000 0.09121 0.09235 1.98528 D30 -2.20170 -0.06514 0.00000 0.04173 0.04158 -2.16012 D31 -0.01325 -0.00467 0.00000 -0.01310 -0.01307 -0.02632 D32 3.13425 -0.00456 0.00000 -0.00992 -0.00994 3.12431 D33 3.12614 0.00122 0.00000 -0.00586 -0.00578 3.12036 D34 -0.00954 0.00133 0.00000 -0.00268 -0.00265 -0.01219 D35 -1.09176 0.06258 0.00000 -0.00697 -0.00737 -1.09912 D36 3.10011 0.01587 0.00000 0.00498 0.00447 3.10458 D37 1.13013 -0.01437 0.00000 -0.01407 -0.01316 1.11698 D38 -1.51016 0.00534 0.00000 0.00984 0.00984 -1.50032 Item Value Threshold Converged? Maximum Force 0.208724 0.000450 NO RMS Force 0.046287 0.000300 NO Maximum Displacement 0.255707 0.001800 NO RMS Displacement 0.059785 0.001200 NO Predicted change in Energy=-2.734124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151342 -0.896926 -0.319704 2 6 0 -1.916384 -1.469835 -0.068517 3 6 0 -0.803642 -0.665238 0.290644 4 6 0 -0.968367 0.736404 0.369684 5 6 0 -2.232828 1.303020 0.086166 6 6 0 -3.314011 0.501345 -0.238335 7 1 0 -4.002058 -1.523928 -0.585156 8 1 0 -1.794351 -2.549198 -0.138851 9 1 0 -2.355447 2.385538 0.129224 10 1 0 -4.286677 0.945932 -0.439097 11 8 0 3.435311 -0.427551 0.419800 12 6 0 0.199940 1.593092 0.617760 13 1 0 0.065659 2.643131 0.298918 14 1 0 0.605410 1.549798 1.641194 15 6 0 0.480357 -1.292670 0.567054 16 1 0 0.694645 -1.372166 1.645882 17 1 0 0.570481 -2.317048 0.179159 18 16 0 2.391566 -0.315418 -0.588867 19 8 0 1.769203 1.142881 -0.690887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384356 0.000000 3 C 2.436781 1.419355 0.000000 4 C 2.812188 2.440952 1.413500 0.000000 5 C 2.418297 2.795136 2.440988 1.414319 0.000000 6 C 1.410051 2.422344 2.818278 2.434540 1.384536 7 H 1.089639 2.149390 3.425527 3.901807 3.401835 8 H 2.145725 1.088515 2.171469 3.425791 3.883617 9 H 3.407279 3.885328 3.426571 2.168284 1.090292 10 H 2.167801 3.404636 3.906395 3.421873 2.149816 11 O 6.644635 5.474070 4.247575 4.555181 5.935821 12 C 4.279033 3.785674 2.492837 1.469829 2.507009 13 H 4.823255 4.580392 3.420681 2.170213 2.669120 14 H 4.893339 4.289609 2.952254 2.180624 3.245706 15 C 3.759280 2.485901 1.455584 2.500979 3.785529 16 H 4.345227 3.125088 2.140393 2.973274 4.261388 17 H 4.014671 2.638866 2.151539 3.424606 4.579529 18 S 5.579824 4.490198 3.332457 3.648877 4.945709 19 O 5.339509 4.560393 3.294272 2.963836 4.079915 6 7 8 9 10 6 C 0.000000 7 H 2.166893 0.000000 8 H 3.409557 2.474739 0.000000 9 H 2.145723 4.301812 4.973763 0.000000 10 H 1.088137 2.490491 4.303228 2.474894 0.000000 11 O 6.844657 7.584618 5.671230 6.444438 7.890073 12 C 3.777918 5.368390 4.659209 2.719677 4.654621 13 H 4.037085 5.890016 5.532772 2.440678 4.729480 14 H 4.471437 5.969354 5.072395 3.428001 5.350213 15 C 4.273683 4.633908 2.692854 4.665050 5.361743 16 H 4.809329 5.201882 3.281125 5.071849 5.876588 17 H 4.817357 4.703332 2.397386 5.538761 5.883984 18 S 5.774391 6.506838 4.765941 5.508626 6.797968 19 O 5.143486 6.358499 5.160922 4.385148 6.064312 11 12 13 14 15 11 O 0.000000 12 C 3.819660 0.000000 13 H 4.560509 1.105565 0.000000 14 H 3.661973 1.101679 1.813397 0.000000 15 C 3.082510 2.899797 3.966660 3.041223 0.000000 16 H 3.147510 3.177188 4.281652 2.923330 1.102773 17 H 3.440255 3.952071 4.987240 4.134159 1.099062 18 S 1.455811 3.146679 3.866655 3.412120 2.438011 19 O 2.544759 2.092327 2.476394 2.637916 3.029101 16 17 18 19 16 H 0.000000 17 H 1.749142 0.000000 18 S 2.998393 2.812959 0.000000 19 O 3.597309 3.763646 1.588830 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126304 -0.933585 -0.332574 2 6 0 -1.887340 -1.486857 -0.058168 3 6 0 -0.789346 -0.662881 0.302443 4 6 0 -0.972771 0.737532 0.358854 5 6 0 -2.240760 1.283662 0.051861 6 6 0 -3.307659 0.463518 -0.273761 7 1 0 -3.965705 -1.575267 -0.598962 8 1 0 -1.750790 -2.565473 -0.111131 9 1 0 -2.377604 2.365027 0.077500 10 1 0 -4.283361 0.892597 -0.492713 11 8 0 3.444364 -0.368887 0.478979 12 6 0 0.181473 1.612685 0.608301 13 1 0 0.037795 2.656154 0.272444 14 1 0 0.574948 1.589520 1.637056 15 6 0 0.499035 -1.269668 0.603460 16 1 0 0.701141 -1.330678 1.685837 17 1 0 0.606857 -2.298346 0.231800 18 16 0 2.411661 -0.284883 -0.543691 19 8 0 1.772158 1.163658 -0.674638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2884479 0.5717981 0.4935537 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 329.5593324009 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.005386 -0.000077 -0.004256 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.615747088975E-01 A.U. after 19 cycles NFock= 18 Conv=0.35D-08 -V/T= 1.0018 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 0.006044562 -0.007404086 0.000487804 2 6 -0.010466075 -0.000473971 -0.007137445 3 6 0.031051792 -0.006629262 0.006267252 4 6 0.038832695 0.008740615 -0.005510763 5 6 -0.008206935 0.003002560 -0.007279471 6 6 0.002881113 0.009098764 0.002313939 7 1 -0.000691597 0.000117653 0.000289095 8 1 0.000741623 -0.000075019 0.000359783 9 1 0.000151889 0.000285910 0.000209176 10 1 -0.000184279 -0.000380627 0.000469327 11 8 -0.007865249 -0.005379973 -0.008128754 12 6 -0.017974205 0.000949828 -0.008489223 13 1 0.011756651 -0.008648963 -0.006794608 14 1 0.018504782 -0.011345901 -0.017078397 15 6 0.002655417 -0.004572643 -0.010346842 16 1 0.012339705 0.013017757 -0.012848612 17 1 0.003771921 0.008505872 -0.000595378 18 16 -0.049608388 0.028159753 0.036951597 19 8 -0.033735421 -0.026968266 0.036861517 ------------------------------------------------------------------- Cartesian Forces: Max 0.049608388 RMS 0.015257628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.159144238 RMS 0.035723663 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.40021 -0.03912 -0.00212 0.00137 0.01006 Eigenvalues --- 0.01227 0.01286 0.01782 0.01958 0.02377 Eigenvalues --- 0.02727 0.02973 0.03053 0.03110 0.04070 Eigenvalues --- 0.04543 0.05267 0.06865 0.09006 0.09343 Eigenvalues --- 0.10895 0.10928 0.11101 0.11228 0.12456 Eigenvalues --- 0.14041 0.14616 0.15246 0.15830 0.16242 Eigenvalues --- 0.17983 0.23070 0.23959 0.24652 0.24919 Eigenvalues --- 0.25395 0.26342 0.26462 0.27577 0.28138 Eigenvalues --- 0.30195 0.32950 0.35667 0.41272 0.46652 Eigenvalues --- 0.51330 0.52591 0.53295 0.54541 0.68755 Eigenvalues --- 0.90474 Eigenvectors required to have negative eigenvalues: R16 A29 A21 R19 A23 1 -0.46336 -0.41078 -0.34392 0.32594 0.23887 D27 D30 R7 A11 D35 1 -0.21828 -0.21609 0.19350 -0.16982 0.13202 RFO step: Lambda0=1.071950956D-01 Lambda=-1.31517303D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.07206408 RMS(Int)= 0.00228981 Iteration 2 RMS(Cart)= 0.00611241 RMS(Int)= 0.00065013 Iteration 3 RMS(Cart)= 0.00000889 RMS(Int)= 0.00065009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61605 0.00313 0.00000 -0.02178 -0.02186 2.59420 R2 2.66461 0.01656 0.00000 0.02086 0.02074 2.68535 R3 2.05912 0.00040 0.00000 0.00072 0.00072 2.05984 R4 2.68219 0.00417 0.00000 0.02735 0.02739 2.70958 R5 2.05700 0.00013 0.00000 0.00078 0.00078 2.05777 R6 2.67113 -0.01242 0.00000 0.01605 0.01617 2.68730 R7 2.75066 0.00473 0.00000 -0.04616 -0.04616 2.70449 R8 2.67268 -0.00048 0.00000 0.02870 0.02877 2.70144 R9 2.77757 -0.07065 0.00000 -0.06179 -0.06179 2.71579 R10 2.61639 -0.00229 0.00000 -0.02265 -0.02269 2.59370 R11 2.06035 0.00028 0.00000 0.00149 0.00149 2.06184 R12 2.05628 -0.00008 0.00000 -0.00011 -0.00011 2.05617 R13 2.75108 -0.01086 0.00000 -0.01105 -0.01105 2.74004 R14 2.08921 -0.00768 0.00000 -0.00808 -0.00808 2.08114 R15 2.08187 -0.00861 0.00000 -0.01135 -0.01135 2.07053 R16 3.95393 -0.10859 0.00000 0.19592 0.19592 4.14985 R17 2.08394 -0.01111 0.00000 -0.01304 -0.01304 2.07090 R18 2.07693 -0.00741 0.00000 -0.00468 -0.00468 2.07224 R19 3.00245 -0.04157 0.00000 -0.12977 -0.12977 2.87269 A1 2.09767 0.00629 0.00000 -0.00086 -0.00099 2.09668 A2 2.09733 -0.00266 0.00000 0.00602 0.00608 2.10342 A3 2.08818 -0.00365 0.00000 -0.00519 -0.00513 2.08305 A4 2.10678 -0.00771 0.00000 0.00910 0.00913 2.11591 A5 2.09284 0.00474 0.00000 0.00209 0.00208 2.09492 A6 2.08354 0.00300 0.00000 -0.01118 -0.01120 2.07234 A7 2.07705 -0.00696 0.00000 -0.00624 -0.00617 2.07088 A8 2.08893 0.03741 0.00000 -0.01662 -0.01690 2.07203 A9 2.11720 -0.03047 0.00000 0.02280 0.02251 2.13971 A10 2.08317 0.02562 0.00000 -0.01460 -0.01480 2.06837 A11 2.08836 -0.09771 0.00000 0.01598 0.01525 2.10361 A12 2.10710 0.07143 0.00000 -0.00669 -0.00730 2.09980 A13 2.10967 -0.01815 0.00000 0.01301 0.01309 2.12276 A14 2.08335 0.00884 0.00000 -0.01262 -0.01268 2.07067 A15 2.09016 0.00930 0.00000 -0.00042 -0.00048 2.08968 A16 2.09165 0.00074 0.00000 -0.00084 -0.00092 2.09072 A17 2.09167 -0.00073 0.00000 -0.00480 -0.00476 2.08691 A18 2.09983 -0.00001 0.00000 0.00562 0.00567 2.10550 A19 1.99145 0.04822 0.00000 0.01831 0.01653 2.00798 A20 2.01134 0.03072 0.00000 0.04955 0.04622 2.05756 A21 1.94462 -0.15047 0.00000 -0.09796 -0.09807 1.84655 A22 1.92830 -0.00754 0.00000 0.03142 0.02935 1.95765 A23 1.68613 0.06516 0.00000 0.01899 0.01947 1.70560 A24 1.87186 0.01150 0.00000 -0.03386 -0.03354 1.83832 A25 1.96954 0.01710 0.00000 0.04674 0.04607 2.01561 A26 1.99005 0.00675 0.00000 0.01537 0.01469 2.00474 A27 1.83604 0.00164 0.00000 0.00279 0.00170 1.83774 A28 1.97798 0.01688 0.00000 0.05890 0.05890 2.03687 A29 2.03882 -0.15914 0.00000 0.04248 0.04248 2.08130 D1 0.01472 0.00420 0.00000 0.01024 0.01012 0.02484 D2 -3.13476 0.00780 0.00000 0.01151 0.01145 -3.12331 D3 -3.13101 -0.00026 0.00000 0.00467 0.00458 -3.12643 D4 0.00270 0.00334 0.00000 0.00594 0.00591 0.00861 D5 0.00659 -0.00306 0.00000 -0.00537 -0.00543 0.00116 D6 3.13918 -0.00351 0.00000 -0.00713 -0.00708 3.13210 D7 -3.13089 0.00138 0.00000 0.00014 0.00002 -3.13087 D8 0.00170 0.00093 0.00000 -0.00162 -0.00163 0.00007 D9 -0.01619 0.00272 0.00000 0.00241 0.00260 -0.01359 D10 3.12751 0.01602 0.00000 0.03573 0.03553 -3.12015 D11 3.13324 -0.00088 0.00000 0.00108 0.00123 3.13447 D12 -0.00624 0.01242 0.00000 0.03441 0.03416 0.02792 D13 -0.00323 -0.01059 0.00000 -0.01936 -0.01915 -0.02239 D14 -3.04324 -0.00743 0.00000 0.04008 0.04042 -3.00282 D15 3.13621 -0.02403 0.00000 -0.05330 -0.05348 3.08273 D16 0.09621 -0.02087 0.00000 0.00614 0.00609 0.10230 D17 -1.78060 -0.02289 0.00000 -0.09559 -0.09607 -1.87667 D18 0.31287 -0.00275 0.00000 -0.04508 -0.04479 0.26809 D19 1.36315 -0.00931 0.00000 -0.06144 -0.06174 1.30142 D20 -2.82656 0.01083 0.00000 -0.01093 -0.01045 -2.83701 D21 0.02454 0.01172 0.00000 0.02457 0.02438 0.04891 D22 -3.12212 0.00692 0.00000 0.01595 0.01574 -3.10638 D23 3.06342 -0.00158 0.00000 -0.03419 -0.03372 3.02971 D24 -0.08324 -0.00638 0.00000 -0.04280 -0.04235 -0.12559 D25 2.76541 -0.04174 0.00000 -0.06880 -0.06986 2.69554 D26 -1.25932 0.02399 0.00000 0.04311 0.04414 -1.21518 D27 0.87846 -0.05872 0.00000 -0.04371 -0.04419 0.83427 D28 -0.27318 -0.03565 0.00000 -0.00808 -0.00880 -0.28198 D29 1.98528 0.03009 0.00000 0.10382 0.10520 2.09048 D30 -2.16012 -0.05262 0.00000 0.01700 0.01686 -2.14326 D31 -0.02632 -0.00463 0.00000 -0.01228 -0.01220 -0.03852 D32 3.12431 -0.00417 0.00000 -0.01046 -0.01048 3.11384 D33 3.12036 0.00019 0.00000 -0.00360 -0.00344 3.11692 D34 -0.01219 0.00065 0.00000 -0.00178 -0.00171 -0.01390 D35 -1.09912 0.04537 0.00000 0.01008 0.00836 -1.09076 D36 3.10458 0.01027 0.00000 0.01405 0.01363 3.11821 D37 1.11698 -0.01009 0.00000 -0.01836 -0.01622 1.10076 D38 -1.50032 0.00295 0.00000 0.00023 0.00023 -1.50008 Item Value Threshold Converged? Maximum Force 0.159144 0.000450 NO RMS Force 0.035724 0.000300 NO Maximum Displacement 0.263649 0.001800 NO RMS Displacement 0.075290 0.001200 NO Predicted change in Energy=-1.480675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.107036 -0.902921 -0.351671 2 6 0 -1.881489 -1.452920 -0.068673 3 6 0 -0.778217 -0.636612 0.346486 4 6 0 -0.969483 0.769007 0.445978 5 6 0 -2.246844 1.309934 0.100526 6 6 0 -3.295047 0.502971 -0.265416 7 1 0 -3.941670 -1.536081 -0.652742 8 1 0 -1.734645 -2.528693 -0.151809 9 1 0 -2.385982 2.391231 0.144023 10 1 0 -4.267845 0.930046 -0.500338 11 8 0 3.385483 -0.567068 0.304506 12 6 0 0.145502 1.641905 0.691346 13 1 0 0.017999 2.674181 0.329426 14 1 0 0.616974 1.605659 1.679731 15 6 0 0.482882 -1.263110 0.602103 16 1 0 0.770217 -1.331312 1.657432 17 1 0 0.579251 -2.282501 0.209610 18 16 0 2.287556 -0.377639 -0.623435 19 8 0 1.709861 1.025086 -0.721011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372790 0.000000 3 C 2.445760 1.433850 0.000000 4 C 2.828555 2.456335 1.422056 0.000000 5 C 2.416845 2.792038 2.450796 1.429543 0.000000 6 C 1.421028 2.421232 2.829754 2.446448 1.372528 7 H 1.090022 2.142988 3.437286 3.918483 3.397006 8 H 2.136946 1.088927 2.177848 3.437680 3.880861 9 H 3.408382 3.882943 3.434200 2.174686 1.091079 10 H 2.174707 3.399935 3.917784 3.435207 2.142382 11 O 6.534231 5.353970 4.164492 4.557503 5.940358 12 C 4.259463 3.776806 2.482704 1.437132 2.486482 13 H 4.798479 4.560647 3.405231 2.149045 2.653880 14 H 4.928267 4.319044 2.958357 2.176919 3.283717 15 C 3.731880 2.464998 1.431157 2.502646 3.784646 16 H 4.387836 3.166350 2.144489 2.984211 4.301487 17 H 3.975801 2.611683 2.137851 3.430181 4.572123 18 S 5.426915 4.341075 3.225954 3.614795 4.892117 19 O 5.201550 4.411786 3.176684 2.933654 4.051121 6 7 8 9 10 6 C 0.000000 7 H 2.173907 0.000000 8 H 3.411561 2.471269 0.000000 9 H 2.135314 4.298695 4.971661 0.000000 10 H 1.088080 2.492269 4.301332 2.468131 0.000000 11 O 6.789645 7.452682 5.501991 6.487457 7.839806 12 C 3.748326 5.348938 4.651854 2.696195 4.626499 13 H 4.005529 5.862588 5.511192 2.427666 4.700955 14 H 4.505933 6.007678 5.096814 3.463130 5.391717 15 C 4.259622 4.607147 2.662237 4.668450 5.347403 16 H 4.856780 5.251734 3.313820 5.109728 5.928894 17 H 4.795278 4.662566 2.354856 5.535403 5.858228 18 S 5.662959 6.336095 4.585582 5.486128 6.685692 19 O 5.052651 6.205162 4.981762 4.403473 5.982533 11 12 13 14 15 11 O 0.000000 12 C 3.940391 0.000000 13 H 4.673999 1.101289 0.000000 14 H 3.778442 1.095675 1.823138 0.000000 15 C 2.999689 2.925902 3.974007 3.067426 0.000000 16 H 3.042054 3.188041 4.286421 2.941051 1.095871 17 H 3.290388 3.977583 4.989795 4.156978 1.096583 18 S 1.449966 3.224221 3.920770 3.468269 2.354326 19 O 2.528705 2.196005 2.585601 2.700931 2.914095 16 17 18 19 16 H 0.000000 17 H 1.742818 0.000000 18 S 2.900718 2.690867 0.000000 19 O 3.477432 3.617245 1.520161 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.026193 -1.022283 -0.348736 2 6 0 -1.784023 -1.503968 -0.017761 3 6 0 -0.725820 -0.621445 0.378832 4 6 0 -0.979734 0.777440 0.408709 5 6 0 -2.271993 1.244904 0.014834 6 6 0 -3.276598 0.376408 -0.332032 7 1 0 -3.826320 -1.704904 -0.635046 8 1 0 -1.589088 -2.574889 -0.047602 9 1 0 -2.458659 2.319852 0.004968 10 1 0 -4.261971 0.748804 -0.604578 11 8 0 3.430957 -0.370007 0.410159 12 6 0 0.091184 1.709130 0.633287 13 1 0 -0.073463 2.716987 0.221033 14 1 0 0.543508 1.739341 1.630780 15 6 0 0.555731 -1.179164 0.686704 16 1 0 0.824146 -1.185895 1.749173 17 1 0 0.704123 -2.210305 0.344326 18 16 0 2.345032 -0.272242 -0.545671 19 8 0 1.709279 1.097600 -0.719576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2567230 0.5889687 0.5084858 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 331.0203400371 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 0.016651 -0.001379 -0.009298 Ang= 2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.478729624124E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0014 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 0.004743399 -0.007007904 -0.000015896 2 6 -0.008390208 -0.000180815 -0.008579749 3 6 0.024759943 -0.007354940 0.007288188 4 6 0.032473695 0.008435579 -0.005749468 5 6 -0.007304638 0.004065825 -0.007829776 6 6 0.001839052 0.008366399 0.001949762 7 1 -0.000881645 0.000375738 0.000485712 8 1 0.000910422 -0.000200655 0.000726339 9 1 0.000592656 0.000329740 0.000518899 10 1 -0.000491838 -0.000692473 0.000448399 11 8 -0.004559019 -0.005098620 -0.005270308 12 6 -0.030478974 -0.000218176 0.002058695 13 1 0.010777450 -0.006425772 -0.004418302 14 1 0.018662863 -0.011427923 -0.017010345 15 6 -0.002732930 -0.009986155 -0.007305443 16 1 0.012638971 0.014438434 -0.010393026 17 1 0.001802924 0.004362263 0.000272284 18 16 -0.033405028 0.019118411 0.030823556 19 8 -0.020957096 -0.010898956 0.022000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.033405028 RMS 0.012134431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113874955 RMS 0.025136500 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.42429 -0.02090 -0.00206 0.00146 0.00959 Eigenvalues --- 0.01226 0.01284 0.01774 0.01978 0.02459 Eigenvalues --- 0.02732 0.02994 0.03054 0.03274 0.04138 Eigenvalues --- 0.04537 0.05292 0.06819 0.09296 0.09520 Eigenvalues --- 0.10871 0.10925 0.11098 0.11194 0.12586 Eigenvalues --- 0.13978 0.14611 0.15226 0.15816 0.16224 Eigenvalues --- 0.17864 0.23087 0.23955 0.24674 0.24941 Eigenvalues --- 0.25398 0.26345 0.26462 0.27579 0.28138 Eigenvalues --- 0.31063 0.33180 0.36776 0.41270 0.46871 Eigenvalues --- 0.51399 0.52582 0.53303 0.54605 0.68738 Eigenvalues --- 0.91546 Eigenvectors required to have negative eigenvalues: R16 A29 R19 A21 A23 1 -0.49289 -0.40919 0.32390 -0.31944 0.23296 D30 D27 R7 A11 A12 1 -0.21268 -0.20034 0.19385 -0.17376 0.12922 RFO step: Lambda0=5.172155645D-02 Lambda=-8.57950796D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.07857615 RMS(Int)= 0.00324810 Iteration 2 RMS(Cart)= 0.00616254 RMS(Int)= 0.00088852 Iteration 3 RMS(Cart)= 0.00002137 RMS(Int)= 0.00088846 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00088846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59420 0.00220 0.00000 -0.01432 -0.01434 2.57986 R2 2.68535 0.01291 0.00000 0.01696 0.01693 2.70228 R3 2.05984 0.00032 0.00000 0.00051 0.00051 2.06035 R4 2.70958 0.00475 0.00000 0.02100 0.02101 2.73059 R5 2.05777 0.00027 0.00000 0.00128 0.00128 2.05906 R6 2.68730 -0.00174 0.00000 0.01862 0.01865 2.70595 R7 2.70449 0.00335 0.00000 -0.02972 -0.02972 2.67477 R8 2.70144 0.00231 0.00000 0.02628 0.02629 2.72774 R9 2.71579 -0.05079 0.00000 -0.04601 -0.04601 2.66977 R10 2.59370 -0.00169 0.00000 -0.01598 -0.01599 2.57771 R11 2.06184 0.00027 0.00000 0.00085 0.00085 2.06269 R12 2.05617 0.00007 0.00000 0.00044 0.00044 2.05661 R13 2.74004 -0.00616 0.00000 -0.00262 -0.00262 2.73742 R14 2.08114 -0.00582 0.00000 -0.00997 -0.00997 2.07117 R15 2.07053 -0.00694 0.00000 -0.01262 -0.01262 2.05791 R16 4.14985 -0.07343 0.00000 0.22896 0.22896 4.37881 R17 2.07090 -0.00759 0.00000 -0.00462 -0.00462 2.06628 R18 2.07224 -0.00399 0.00000 0.00340 0.00340 2.07564 R19 2.87269 -0.02572 0.00000 -0.04808 -0.04808 2.82460 A1 2.09668 0.00478 0.00000 0.00012 0.00008 2.09676 A2 2.10342 -0.00159 0.00000 0.00507 0.00509 2.10850 A3 2.08305 -0.00322 0.00000 -0.00519 -0.00517 2.07788 A4 2.11591 -0.00424 0.00000 0.00892 0.00892 2.12483 A5 2.09492 0.00324 0.00000 0.00107 0.00107 2.09599 A6 2.07234 0.00101 0.00000 -0.01000 -0.01000 2.06234 A7 2.07088 -0.00628 0.00000 -0.00815 -0.00813 2.06275 A8 2.07203 0.02285 0.00000 -0.01457 -0.01463 2.05741 A9 2.13971 -0.01687 0.00000 0.02227 0.02221 2.16192 A10 2.06837 0.01639 0.00000 -0.00900 -0.00895 2.05942 A11 2.10361 -0.06222 0.00000 0.03755 0.03749 2.14110 A12 2.09980 0.04509 0.00000 -0.02981 -0.02982 2.06998 A13 2.12276 -0.01183 0.00000 0.00846 0.00845 2.13121 A14 2.07067 0.00512 0.00000 -0.01034 -0.01034 2.06033 A15 2.08968 0.00666 0.00000 0.00180 0.00180 2.09147 A16 2.09072 0.00084 0.00000 -0.00063 -0.00067 2.09005 A17 2.08691 -0.00118 0.00000 -0.00518 -0.00516 2.08176 A18 2.10550 0.00034 0.00000 0.00583 0.00585 2.11135 A19 2.00798 0.03320 0.00000 0.01603 0.01401 2.02199 A20 2.05756 0.01990 0.00000 0.04183 0.03640 2.09396 A21 1.84655 -0.10768 0.00000 -0.12419 -0.12473 1.72182 A22 1.95765 -0.00622 0.00000 0.04197 0.03957 1.99722 A23 1.70560 0.04803 0.00000 0.03927 0.03977 1.74537 A24 1.83832 0.00252 0.00000 -0.04361 -0.04376 1.79456 A25 2.01561 0.01521 0.00000 0.03559 0.03528 2.05089 A26 2.00474 0.00415 0.00000 0.00529 0.00497 2.00971 A27 1.83774 0.00151 0.00000 0.00075 0.00026 1.83800 A28 2.03687 0.01657 0.00000 0.04063 0.04063 2.07750 A29 2.08130 -0.11387 0.00000 0.00761 0.00761 2.08891 D1 0.02484 0.00338 0.00000 0.00349 0.00343 0.02826 D2 -3.12331 0.00564 0.00000 0.00256 0.00252 -3.12079 D3 -3.12643 0.00021 0.00000 0.00325 0.00321 -3.12322 D4 0.00861 0.00246 0.00000 0.00232 0.00230 0.01092 D5 0.00116 -0.00223 0.00000 -0.00334 -0.00336 -0.00219 D6 3.13210 -0.00255 0.00000 -0.00102 -0.00099 3.13111 D7 -3.13087 0.00090 0.00000 -0.00315 -0.00320 -3.13407 D8 0.00007 0.00058 0.00000 -0.00083 -0.00084 -0.00077 D9 -0.01359 0.00175 0.00000 0.00222 0.00230 -0.01129 D10 -3.12015 0.01177 0.00000 0.01601 0.01592 -3.10423 D11 3.13447 -0.00049 0.00000 0.00309 0.00315 3.13762 D12 0.02792 0.00954 0.00000 0.01689 0.01677 0.04469 D13 -0.02239 -0.00796 0.00000 -0.00740 -0.00736 -0.02975 D14 -3.00282 -0.00709 0.00000 0.00430 0.00449 -2.99832 D15 3.08273 -0.01755 0.00000 -0.02257 -0.02269 3.06005 D16 0.10230 -0.01668 0.00000 -0.01087 -0.01084 0.09147 D17 -1.87667 -0.02255 0.00000 -0.09246 -0.09268 -1.96935 D18 0.26809 -0.00375 0.00000 -0.05621 -0.05609 0.21199 D19 1.30142 -0.01237 0.00000 -0.07740 -0.07752 1.22390 D20 -2.83701 0.00643 0.00000 -0.04116 -0.04093 -2.87795 D21 0.04891 0.00909 0.00000 0.00785 0.00779 0.05671 D22 -3.10638 0.00541 0.00000 0.00169 0.00163 -3.10475 D23 3.02971 -0.00201 0.00000 0.00259 0.00279 3.03249 D24 -0.12559 -0.00568 0.00000 -0.00357 -0.00337 -0.12896 D25 2.69554 -0.03219 0.00000 -0.06054 -0.06143 2.63412 D26 -1.21518 0.02301 0.00000 0.08016 0.08114 -1.13404 D27 0.83427 -0.04199 0.00000 -0.04302 -0.04325 0.79101 D28 -0.28198 -0.02841 0.00000 -0.05070 -0.05148 -0.33346 D29 2.09048 0.02678 0.00000 0.09001 0.09108 2.18156 D30 -2.14326 -0.03821 0.00000 -0.03317 -0.03331 -2.17657 D31 -0.03852 -0.00372 0.00000 -0.00253 -0.00247 -0.04099 D32 3.11384 -0.00339 0.00000 -0.00480 -0.00481 3.10903 D33 3.11692 0.00001 0.00000 0.00379 0.00389 3.12081 D34 -0.01390 0.00034 0.00000 0.00151 0.00155 -0.01235 D35 -1.09076 0.02813 0.00000 0.02638 0.02302 -1.06774 D36 3.11821 0.00647 0.00000 0.03196 0.03181 -3.13317 D37 1.10076 -0.00527 0.00000 -0.01533 -0.01182 1.08894 D38 -1.50008 0.00062 0.00000 -0.00983 -0.00983 -1.50991 Item Value Threshold Converged? Maximum Force 0.113875 0.000450 NO RMS Force 0.025136 0.000300 NO Maximum Displacement 0.336648 0.001800 NO RMS Displacement 0.082862 0.001200 NO Predicted change in Energy=-1.532592D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057391 -0.906958 -0.376136 2 6 0 -1.832353 -1.433931 -0.083973 3 6 0 -0.736173 -0.606345 0.364832 4 6 0 -0.958358 0.803014 0.486304 5 6 0 -2.254865 1.318885 0.116832 6 6 0 -3.275143 0.502735 -0.275100 7 1 0 -3.878819 -1.547923 -0.697314 8 1 0 -1.661757 -2.505818 -0.179886 9 1 0 -2.414023 2.397147 0.175645 10 1 0 -4.254449 0.908939 -0.520829 11 8 0 3.281689 -0.745214 0.265834 12 6 0 0.083725 1.719417 0.751311 13 1 0 -0.056701 2.730943 0.353391 14 1 0 0.615787 1.678670 1.700609 15 6 0 0.511734 -1.231363 0.600464 16 1 0 0.869343 -1.271766 1.632970 17 1 0 0.597432 -2.259439 0.223431 18 16 0 2.157183 -0.489515 -0.610803 19 8 0 1.650606 0.909684 -0.751512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365203 0.000000 3 C 2.455088 1.444969 0.000000 4 C 2.841434 2.468402 1.431927 0.000000 5 C 2.416907 2.792281 2.464638 1.443456 0.000000 6 C 1.429986 2.422570 2.843578 2.457111 1.364066 7 H 1.090291 2.139440 3.448324 3.931532 3.393913 8 H 2.131352 1.089607 2.182068 3.447745 3.881774 9 H 3.411084 3.883671 3.445568 2.180993 1.091531 10 H 2.179762 3.398004 3.931761 3.448152 2.138458 11 O 6.373557 5.172052 4.021480 4.519249 5.910680 12 C 4.246833 3.783207 2.496151 1.412784 2.456011 13 H 4.771863 4.548671 3.405776 2.132501 2.623318 14 H 4.948796 4.343547 2.972102 2.172381 3.298248 15 C 3.714518 2.450353 1.415430 2.512547 3.793644 16 H 4.425928 3.205207 2.151428 2.993333 4.332531 17 H 3.942895 2.584534 2.128665 3.445026 4.577266 18 S 5.236517 4.133506 3.055654 3.546952 4.823477 19 O 5.060270 4.250782 3.039948 2.889682 4.021713 6 7 8 9 10 6 C 0.000000 7 H 2.178965 0.000000 8 H 3.415182 2.469951 0.000000 9 H 2.129200 4.297820 4.973064 0.000000 10 H 1.088313 2.491669 4.301029 2.467186 0.000000 11 O 6.696419 7.269447 5.266502 6.505667 7.755542 12 C 3.716964 5.336269 4.665452 2.651311 4.592926 13 H 3.964628 5.832774 5.503113 2.387463 4.658868 14 H 4.519466 6.030125 5.121856 3.467199 5.408000 15 C 4.256071 4.589269 2.637659 4.680449 5.343659 16 H 4.895543 5.296369 3.349000 5.134706 5.970558 17 H 4.782778 4.625024 2.308095 5.545713 5.842370 18 S 5.532397 6.128705 4.339985 5.463263 6.562986 19 O 4.965438 6.051224 4.792094 4.426441 5.909560 11 12 13 14 15 11 O 0.000000 12 C 4.066580 0.000000 13 H 4.820393 1.096013 0.000000 14 H 3.878251 1.088998 1.836986 0.000000 15 C 2.832131 2.985473 4.010491 3.112786 0.000000 16 H 2.822362 3.215850 4.303087 2.962083 1.093428 17 H 3.082192 4.046461 5.034749 4.206078 1.098380 18 S 1.448582 3.321741 4.025209 3.524139 2.173708 19 O 2.536555 2.317167 2.729963 2.770395 2.776500 16 17 18 19 16 H 0.000000 17 H 1.742479 0.000000 18 S 2.702770 2.502279 0.000000 19 O 3.324883 3.478941 1.494716 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 -2.904106 -1.134412 -0.324232 2 6 0 -1.644247 -1.524416 0.028517 3 6 0 -0.633558 -0.568124 0.418322 4 6 0 -0.979712 0.821328 0.414374 5 6 0 -2.308194 1.187426 -0.015362 6 6 0 -3.245451 0.254023 -0.348507 7 1 0 -3.659977 -1.870378 -0.599454 8 1 0 -1.379300 -2.581320 0.028026 9 1 0 -2.561535 2.248509 -0.052231 10 1 0 -4.251034 0.549810 -0.641317 11 8 0 3.382376 -0.359733 0.384457 12 6 0 -0.026816 1.845350 0.612687 13 1 0 -0.246268 2.802984 0.126864 14 1 0 0.487041 1.932663 1.568848 15 6 0 0.658758 -1.058225 0.723545 16 1 0 0.997109 -0.978886 1.760276 17 1 0 0.841153 -2.103067 0.438107 18 16 0 2.258277 -0.279824 -0.525711 19 8 0 1.635166 1.052129 -0.793684 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2190322 0.6151603 0.5272845 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 332.8874838158 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 0.023185 -0.002417 -0.012926 Ang= 3.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.355096557281E-01 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 1.0010 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 0.001941630 -0.003190902 -0.000528672 2 6 -0.002933153 0.000837121 -0.006582055 3 6 0.009801718 -0.001815067 0.006267323 4 6 0.019551747 0.004186537 -0.006765365 5 6 -0.003469043 0.003430171 -0.006780273 6 6 0.000192777 0.003893935 0.001153688 7 1 -0.000860249 0.000465521 0.000429878 8 1 0.000839450 -0.000213053 0.000771890 9 1 0.000714842 0.000343183 0.000453044 10 1 -0.000513756 -0.000805865 0.000320497 11 8 -0.000426892 -0.003919128 -0.002096916 12 6 -0.025896531 -0.005659236 0.004105310 13 1 0.009496492 -0.003114721 -0.001588604 14 1 0.017857723 -0.009172132 -0.015411369 15 6 0.000180348 -0.014667402 -0.004136956 16 1 0.009949553 0.013086232 -0.006816498 17 1 -0.001245648 -0.000428672 0.002266327 18 16 -0.021137670 0.017294384 0.019716279 19 8 -0.014043338 -0.000550907 0.015222470 ------------------------------------------------------------------- Cartesian Forces: Max 0.025896531 RMS 0.008729703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.068805883 RMS 0.013841766 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.45794 -0.00895 0.00145 0.00694 0.01222 Eigenvalues --- 0.01270 0.01371 0.01768 0.02051 0.02461 Eigenvalues --- 0.02738 0.03002 0.03055 0.03513 0.04500 Eigenvalues --- 0.05099 0.05434 0.06737 0.09281 0.09560 Eigenvalues --- 0.10818 0.10923 0.11102 0.11164 0.12830 Eigenvalues --- 0.13910 0.14900 0.15300 0.15805 0.16232 Eigenvalues --- 0.18308 0.23147 0.23939 0.24712 0.25048 Eigenvalues --- 0.25398 0.26348 0.26462 0.27578 0.28139 Eigenvalues --- 0.31960 0.33125 0.38865 0.41969 0.47233 Eigenvalues --- 0.51623 0.52621 0.53320 0.54856 0.68813 Eigenvalues --- 0.94719 Eigenvectors required to have negative eigenvalues: R16 A29 R19 A21 A23 1 0.55423 0.39907 -0.31151 0.26979 -0.21446 A11 R7 D30 D27 A12 1 0.18916 -0.18746 0.18655 0.17379 -0.14206 RFO step: Lambda0=1.333610576D-02 Lambda=-4.55308930D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.08671116 RMS(Int)= 0.01563019 Iteration 2 RMS(Cart)= 0.02538140 RMS(Int)= 0.00133220 Iteration 3 RMS(Cart)= 0.00054294 RMS(Int)= 0.00122292 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00122292 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57986 0.00193 0.00000 -0.01706 -0.01721 2.56265 R2 2.70228 0.00562 0.00000 0.02009 0.01987 2.72215 R3 2.06035 0.00025 0.00000 0.00029 0.00029 2.06064 R4 2.73059 0.00233 0.00000 0.02132 0.02137 2.75197 R5 2.05906 0.00027 0.00000 0.00104 0.00104 2.06010 R6 2.70595 0.00369 0.00000 0.01530 0.01551 2.72146 R7 2.67477 0.00727 0.00000 -0.03974 -0.03974 2.63503 R8 2.72774 0.00260 0.00000 0.02802 0.02818 2.75592 R9 2.66977 -0.02477 0.00000 -0.06127 -0.06127 2.60851 R10 2.57771 -0.00035 0.00000 -0.01722 -0.01728 2.56043 R11 2.06269 0.00026 0.00000 0.00163 0.00163 2.06432 R12 2.05661 0.00009 0.00000 0.00013 0.00013 2.05675 R13 2.73742 -0.00091 0.00000 -0.00544 -0.00544 2.73198 R14 2.07117 -0.00351 0.00000 -0.00884 -0.00884 2.06233 R15 2.05791 -0.00437 0.00000 -0.00883 -0.00883 2.04908 R16 4.37881 -0.04986 0.00000 -0.16892 -0.16892 4.20989 R17 2.06628 -0.00367 0.00000 -0.00981 -0.00981 2.05647 R18 2.07564 -0.00047 0.00000 -0.00631 -0.00631 2.06933 R19 2.82460 -0.01817 0.00000 -0.03833 -0.03833 2.78627 A1 2.09676 0.00258 0.00000 -0.00158 -0.00178 2.09498 A2 2.10850 -0.00041 0.00000 0.01242 0.01252 2.12102 A3 2.07788 -0.00218 0.00000 -0.01084 -0.01074 2.06714 A4 2.12483 -0.00069 0.00000 0.00343 0.00348 2.12832 A5 2.09599 0.00140 0.00000 0.01135 0.01130 2.10729 A6 2.06234 -0.00070 0.00000 -0.01484 -0.01489 2.04745 A7 2.06275 -0.00467 0.00000 0.00369 0.00386 2.06661 A8 2.05741 0.00707 0.00000 -0.00207 -0.00256 2.05485 A9 2.16192 -0.00261 0.00000 -0.00354 -0.00405 2.15787 A10 2.05942 0.00743 0.00000 -0.01921 -0.01978 2.03964 A11 2.14110 -0.02473 0.00000 -0.00784 -0.00931 2.13179 A12 2.06998 0.01711 0.00000 0.01329 0.01156 2.08155 A13 2.13121 -0.00514 0.00000 0.01124 0.01150 2.14271 A14 2.06033 0.00168 0.00000 -0.02055 -0.02072 2.03962 A15 2.09147 0.00342 0.00000 0.00908 0.00891 2.10038 A16 2.09005 0.00029 0.00000 0.00104 0.00094 2.09099 A17 2.08176 -0.00102 0.00000 -0.01220 -0.01215 2.06961 A18 2.11135 0.00073 0.00000 0.01115 0.01120 2.12255 A19 2.02199 0.01761 0.00000 0.04459 0.04166 2.06365 A20 2.09396 0.00999 0.00000 0.03002 0.02733 2.12129 A21 1.72182 -0.05246 0.00000 0.04283 0.04275 1.76457 A22 1.99722 -0.00439 0.00000 0.00792 0.00256 1.99978 A23 1.74537 0.02281 0.00000 -0.00715 -0.00847 1.73689 A24 1.79456 -0.00647 0.00000 -0.17006 -0.16974 1.62483 A25 2.05089 0.00943 0.00000 0.05545 0.05178 2.10266 A26 2.00971 0.00043 0.00000 0.03744 0.03367 2.04338 A27 1.83800 0.00181 0.00000 0.04200 0.03702 1.87502 A28 2.07750 0.01180 0.00000 0.06209 0.06209 2.13959 A29 2.08891 -0.06881 0.00000 -0.04006 -0.04006 2.04885 D1 0.02826 0.00156 0.00000 0.01469 0.01474 0.04301 D2 -3.12079 0.00277 0.00000 0.00463 0.00456 -3.11623 D3 -3.12322 0.00015 0.00000 0.01436 0.01439 -3.10883 D4 0.01092 0.00136 0.00000 0.00429 0.00421 0.01513 D5 -0.00219 -0.00131 0.00000 -0.00483 -0.00483 -0.00702 D6 3.13111 -0.00099 0.00000 -0.00547 -0.00554 3.12558 D7 -3.13407 0.00007 0.00000 -0.00463 -0.00462 -3.13869 D8 -0.00077 0.00038 0.00000 -0.00527 -0.00532 -0.00609 D9 -0.01129 0.00140 0.00000 -0.00184 -0.00190 -0.01320 D10 -3.10423 0.00615 0.00000 0.04028 0.04024 -3.06399 D11 3.13762 0.00020 0.00000 0.00793 0.00784 -3.13772 D12 0.04469 0.00495 0.00000 0.05005 0.04998 0.09467 D13 -0.02975 -0.00451 0.00000 -0.01925 -0.01886 -0.04861 D14 -2.99832 -0.00509 0.00000 0.07259 0.07190 -2.92643 D15 3.06005 -0.00929 0.00000 -0.06402 -0.06361 2.99644 D16 0.09147 -0.00987 0.00000 0.02781 0.02715 0.11862 D17 -1.96935 -0.01746 0.00000 -0.30306 -0.30441 -2.27376 D18 0.21199 -0.00555 0.00000 -0.15341 -0.15187 0.06012 D19 1.22390 -0.01237 0.00000 -0.25858 -0.26013 0.96377 D20 -2.87795 -0.00047 0.00000 -0.10893 -0.10758 -2.98553 D21 0.05671 0.00481 0.00000 0.02995 0.02976 0.08646 D22 -3.10475 0.00231 0.00000 0.01672 0.01668 -3.08807 D23 3.03249 0.00115 0.00000 -0.06004 -0.06028 2.97221 D24 -0.12896 -0.00135 0.00000 -0.07327 -0.07336 -0.20233 D25 2.63412 -0.01714 0.00000 0.07444 0.07407 2.70819 D26 -1.13404 0.01943 0.00000 0.21264 0.21337 -0.92067 D27 0.79101 -0.01989 0.00000 0.04621 0.04520 0.83622 D28 -0.33346 -0.01677 0.00000 0.16988 0.16994 -0.16352 D29 2.18156 0.01979 0.00000 0.30808 0.30924 2.49080 D30 -2.17657 -0.01953 0.00000 0.14165 0.14108 -2.03549 D31 -0.04099 -0.00174 0.00000 -0.01832 -0.01849 -0.05948 D32 3.10903 -0.00205 0.00000 -0.01755 -0.01764 3.09138 D33 3.12081 0.00082 0.00000 -0.00453 -0.00464 3.11617 D34 -0.01235 0.00050 0.00000 -0.00377 -0.00380 -0.01615 D35 -1.06774 0.01092 0.00000 -0.00964 -0.00995 -1.07769 D36 -3.13317 0.00114 0.00000 -0.06665 -0.06427 3.08575 D37 1.08894 -0.00009 0.00000 -0.01799 -0.02006 1.06888 D38 -1.50991 -0.00177 0.00000 -0.04157 -0.04157 -1.55148 Item Value Threshold Converged? Maximum Force 0.068806 0.000450 NO RMS Force 0.013842 0.000300 NO Maximum Displacement 0.316660 0.001800 NO RMS Displacement 0.099768 0.001200 NO Predicted change in Energy=-2.586742D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.047260 -0.912997 -0.413461 2 6 0 -1.847414 -1.447125 -0.075722 3 6 0 -0.754600 -0.628405 0.430443 4 6 0 -0.963034 0.791052 0.555704 5 6 0 -2.247662 1.311056 0.101653 6 6 0 -3.253182 0.510040 -0.326267 7 1 0 -3.870724 -1.536384 -0.763266 8 1 0 -1.671462 -2.519703 -0.159757 9 1 0 -2.386394 2.393586 0.148602 10 1 0 -4.220529 0.914958 -0.617570 11 8 0 3.224151 -0.728629 0.151827 12 6 0 0.077547 1.668783 0.784139 13 1 0 -0.044236 2.706897 0.470284 14 1 0 0.772049 1.524043 1.604188 15 6 0 0.470850 -1.252459 0.661056 16 1 0 0.988847 -1.118261 1.608649 17 1 0 0.549918 -2.310727 0.391000 18 16 0 2.058593 -0.387409 -0.632458 19 8 0 1.552008 0.992848 -0.742973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356094 0.000000 3 C 2.459564 1.456279 0.000000 4 C 2.861305 2.488024 1.440137 0.000000 5 C 2.418907 2.792709 2.469584 1.458368 0.000000 6 C 1.440500 2.422695 2.848083 2.470146 1.354921 7 H 1.090444 2.138801 3.458265 3.951115 3.389739 8 H 2.130420 1.090157 2.183112 3.460470 3.882660 9 H 3.418502 3.884828 3.445957 2.181698 1.092394 10 H 2.181660 3.391860 3.936111 3.464564 2.136909 11 O 6.299535 5.127259 3.989753 4.472702 5.839826 12 C 4.226613 3.762143 2.468733 1.380363 2.449562 13 H 4.785686 4.561302 3.410344 2.126487 2.634264 14 H 4.959556 4.302502 2.888143 2.155715 3.379590 15 C 3.694173 2.440304 1.394400 2.498611 3.778207 16 H 4.518985 3.315061 2.160494 2.926433 4.318288 17 H 3.942144 2.590528 2.129208 3.455023 4.585573 18 S 5.137503 4.085320 3.016934 3.454088 4.686954 19 O 4.989398 4.237306 3.053818 2.837731 3.905399 6 7 8 9 10 6 C 0.000000 7 H 2.181783 0.000000 8 H 3.421827 2.483525 0.000000 9 H 2.127104 4.298768 4.974598 0.000000 10 H 1.088383 2.480457 4.301655 2.477380 0.000000 11 O 6.612013 7.199106 5.222265 6.420783 7.662677 12 C 3.697221 5.315676 4.636096 2.645799 4.583285 13 H 3.969636 5.845434 5.510187 2.384816 4.672889 14 H 4.577919 6.043707 5.043226 3.584774 5.498457 15 C 4.236699 4.578053 2.620904 4.660483 5.323685 16 H 4.938630 5.423674 3.488343 5.084984 6.018939 17 H 4.789025 4.634007 2.298159 5.550788 5.846317 18 S 5.395750 6.041032 4.322434 5.301123 6.412781 19 O 4.847329 5.983599 4.803011 4.274106 5.774425 11 12 13 14 15 11 O 0.000000 12 C 4.006061 0.000000 13 H 4.752538 1.091338 0.000000 14 H 3.632724 1.084326 1.830630 0.000000 15 C 2.848575 2.950168 3.997276 2.947742 0.000000 16 H 2.696428 3.045965 4.122496 2.651187 1.088239 17 H 3.116369 4.026685 5.053302 4.028228 1.095040 18 S 1.445704 3.187352 3.900341 3.211141 2.223155 19 O 2.561292 2.227778 2.637793 2.529757 2.860350 16 17 18 19 16 H 0.000000 17 H 1.759915 0.000000 18 S 2.588641 2.650041 0.000000 19 O 3.209994 3.633688 1.474433 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 -2.878982 -1.100912 -0.376548 2 6 0 -1.652589 -1.524238 0.018100 3 6 0 -0.629765 -0.597074 0.481722 4 6 0 -0.938149 0.809522 0.501218 5 6 0 -2.245668 1.204627 -0.009783 6 6 0 -3.184302 0.306736 -0.395232 7 1 0 -3.649931 -1.803751 -0.693917 8 1 0 -1.401385 -2.585051 0.014255 9 1 0 -2.459650 2.275341 -0.043036 10 1 0 -4.170877 0.621109 -0.730517 11 8 0 3.351434 -0.436909 0.275491 12 6 0 0.034388 1.772129 0.682776 13 1 0 -0.151993 2.774369 0.293168 14 1 0 0.719705 1.734794 1.522246 15 6 0 0.630630 -1.115642 0.776415 16 1 0 1.117976 -0.878824 1.720171 17 1 0 0.788153 -2.182155 0.584457 18 16 0 2.181987 -0.234643 -0.550065 19 8 0 1.583920 1.095355 -0.767714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1890647 0.6342901 0.5437881 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 334.3612962863 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.014784 -0.003340 0.004869 Ang= -1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.134989071288E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000992345 -0.000489375 -0.000831423 2 6 0.000332739 -0.000333962 -0.003280018 3 6 0.006206701 -0.006285045 0.003361051 4 6 0.002999918 -0.001825303 -0.018085783 5 6 0.000259198 0.005528422 0.000093303 6 6 -0.001498515 0.000347857 -0.000149702 7 1 -0.000230107 0.000309675 0.000204280 8 1 0.000215840 -0.000039322 0.000463892 9 1 0.000313603 0.000045997 0.000195005 10 1 -0.000068606 -0.000351227 -0.000068161 11 8 -0.003982206 -0.000567798 -0.003307861 12 6 -0.008697703 0.003748646 0.011133432 13 1 0.006402527 -0.001433804 -0.001052177 14 1 0.011577082 -0.004877956 -0.012351196 15 6 -0.001181932 -0.008529342 0.004820072 16 1 0.005844683 0.008422636 -0.004927245 17 1 0.001871692 0.002093099 -0.000314683 18 16 -0.008086019 0.005509605 0.010145212 19 8 -0.011286549 -0.001272805 0.013952000 ------------------------------------------------------------------- Cartesian Forces: Max 0.018085783 RMS 0.005662709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.038979753 RMS 0.008824294 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.44001 0.00012 0.00165 0.01027 0.01230 Eigenvalues --- 0.01268 0.01584 0.01741 0.02048 0.02407 Eigenvalues --- 0.02749 0.03004 0.03070 0.03497 0.04464 Eigenvalues --- 0.05046 0.05429 0.06750 0.09178 0.09403 Eigenvalues --- 0.10718 0.10922 0.11096 0.11125 0.12772 Eigenvalues --- 0.13758 0.14763 0.15232 0.15775 0.16202 Eigenvalues --- 0.18213 0.23090 0.23943 0.24710 0.25038 Eigenvalues --- 0.25395 0.26344 0.26461 0.27570 0.28138 Eigenvalues --- 0.31717 0.33073 0.38666 0.41880 0.47167 Eigenvalues --- 0.51545 0.52598 0.53310 0.54804 0.68854 Eigenvalues --- 0.94473 Eigenvectors required to have negative eigenvalues: R16 A29 R19 A21 A23 1 -0.58222 -0.40561 0.31919 -0.25866 0.21856 A11 R7 D30 D27 A12 1 -0.18697 0.18536 -0.17046 -0.16782 0.14223 RFO step: Lambda0=5.973199964D-03 Lambda=-2.48545486D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.886 Iteration 1 RMS(Cart)= 0.08297916 RMS(Int)= 0.01191623 Iteration 2 RMS(Cart)= 0.01403421 RMS(Int)= 0.00201190 Iteration 3 RMS(Cart)= 0.00035702 RMS(Int)= 0.00199133 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00199133 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00199133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56265 0.00459 0.00000 0.00041 0.00039 2.56304 R2 2.72215 0.00485 0.00000 0.01184 0.01180 2.73395 R3 2.06064 -0.00007 0.00000 -0.00072 -0.00072 2.05992 R4 2.75197 0.00077 0.00000 0.01081 0.01082 2.76279 R5 2.06010 0.00004 0.00000 -0.00096 -0.00096 2.05913 R6 2.72146 0.00174 0.00000 0.01709 0.01713 2.73859 R7 2.63503 0.00478 0.00000 -0.04435 -0.04435 2.59068 R8 2.75592 -0.00042 0.00000 0.01029 0.01032 2.76624 R9 2.60851 -0.00684 0.00000 0.00665 0.00665 2.61515 R10 2.56043 0.00264 0.00000 0.00033 0.00031 2.56074 R11 2.06432 0.00001 0.00000 -0.00292 -0.00292 2.06141 R12 2.05675 -0.00005 0.00000 -0.00157 -0.00157 2.05518 R13 2.73198 -0.00487 0.00000 -0.02296 -0.02296 2.70902 R14 2.06233 -0.00178 0.00000 -0.01644 -0.01644 2.04589 R15 2.04908 -0.00127 0.00000 -0.00855 -0.00855 2.04053 R16 4.20989 -0.03082 0.00000 -0.15411 -0.15411 4.05578 R17 2.05647 -0.00047 0.00000 -0.00538 -0.00538 2.05109 R18 2.06933 -0.00181 0.00000 -0.02292 -0.02292 2.04641 R19 2.78627 -0.00826 0.00000 -0.09120 -0.09120 2.69508 A1 2.09498 0.00254 0.00000 0.01026 0.01015 2.10513 A2 2.12102 -0.00089 0.00000 -0.00038 -0.00037 2.12066 A3 2.06714 -0.00165 0.00000 -0.00976 -0.00975 2.05739 A4 2.12832 -0.00233 0.00000 0.00169 0.00162 2.12994 A5 2.10729 0.00155 0.00000 0.00685 0.00684 2.11413 A6 2.04745 0.00079 0.00000 -0.00875 -0.00875 2.03870 A7 2.06661 -0.00299 0.00000 -0.01914 -0.01911 2.04750 A8 2.05485 0.01277 0.00000 0.04272 0.04274 2.09759 A9 2.15787 -0.00994 0.00000 -0.02305 -0.02310 2.13477 A10 2.03964 0.00833 0.00000 0.02340 0.02295 2.06259 A11 2.13179 -0.02391 0.00000 0.03239 0.03201 2.16380 A12 2.08155 0.01556 0.00000 -0.04103 -0.04199 2.03956 A13 2.14271 -0.00612 0.00000 -0.01405 -0.01404 2.12867 A14 2.03962 0.00266 0.00000 0.00258 0.00255 2.04217 A15 2.10038 0.00344 0.00000 0.01168 0.01168 2.11207 A16 2.09099 0.00045 0.00000 0.00035 0.00026 2.09125 A17 2.06961 -0.00060 0.00000 -0.00639 -0.00634 2.06326 A18 2.12255 0.00015 0.00000 0.00607 0.00611 2.12866 A19 2.06365 0.01301 0.00000 0.03334 0.02864 2.09230 A20 2.12129 0.00299 0.00000 0.00073 -0.00821 2.11308 A21 1.76457 -0.03898 0.00000 -0.04844 -0.04846 1.71611 A22 1.99978 -0.00420 0.00000 0.05388 0.04803 2.04780 A23 1.73689 0.01547 0.00000 0.00406 0.00498 1.74187 A24 1.62483 -0.00037 0.00000 -0.14307 -0.14477 1.48005 A25 2.10266 0.00266 0.00000 0.02693 0.02022 2.12289 A26 2.04338 0.00424 0.00000 0.06247 0.05573 2.09911 A27 1.87502 0.00105 0.00000 0.05825 0.05044 1.92546 A28 2.13959 0.00499 0.00000 0.07090 0.07090 2.21048 A29 2.04885 -0.03210 0.00000 0.06594 0.06594 2.11479 D1 0.04301 0.00082 0.00000 -0.00903 -0.00883 0.03417 D2 -3.11623 0.00091 0.00000 -0.02324 -0.02332 -3.13954 D3 -3.10883 0.00029 0.00000 0.00554 0.00570 -3.10313 D4 0.01513 0.00038 0.00000 -0.00867 -0.00879 0.00634 D5 -0.00702 -0.00019 0.00000 0.00845 0.00852 0.00149 D6 3.12558 -0.00056 0.00000 0.01265 0.01239 3.13797 D7 -3.13869 0.00032 0.00000 -0.00573 -0.00555 3.13895 D8 -0.00609 -0.00005 0.00000 -0.00153 -0.00167 -0.00776 D9 -0.01320 -0.00015 0.00000 -0.01434 -0.01444 -0.02764 D10 -3.06399 0.00237 0.00000 -0.01926 -0.01965 -3.08364 D11 -3.13772 -0.00025 0.00000 -0.00075 -0.00070 -3.13842 D12 0.09467 0.00228 0.00000 -0.00566 -0.00591 0.08876 D13 -0.04861 -0.00133 0.00000 0.03609 0.03648 -0.01213 D14 -2.92643 -0.00385 0.00000 -0.02071 -0.02220 -2.94863 D15 2.99644 -0.00272 0.00000 0.04498 0.04548 3.04191 D16 0.11862 -0.00525 0.00000 -0.01182 -0.01321 0.10541 D17 -2.27376 -0.01083 0.00000 -0.24874 -0.25031 -2.52407 D18 0.06012 -0.00011 0.00000 -0.03292 -0.03108 0.02904 D19 0.96377 -0.00864 0.00000 -0.25442 -0.25625 0.70752 D20 -2.98553 0.00207 0.00000 -0.03859 -0.03703 -3.02255 D21 0.08646 0.00180 0.00000 -0.03873 -0.03891 0.04756 D22 -3.08807 0.00147 0.00000 -0.03106 -0.03106 -3.11913 D23 2.97221 -0.00196 0.00000 0.02762 0.02648 2.99869 D24 -0.20233 -0.00230 0.00000 0.03529 0.03433 -0.16800 D25 2.70819 -0.00983 0.00000 0.06444 0.06322 2.77140 D26 -0.92067 0.01643 0.00000 0.28301 0.28281 -0.63786 D27 0.83622 -0.00886 0.00000 0.07738 0.07797 0.91419 D28 -0.16352 -0.01118 0.00000 -0.00338 -0.00405 -0.16758 D29 2.49080 0.01509 0.00000 0.21519 0.21554 2.70634 D30 -2.03549 -0.01020 0.00000 0.00955 0.01070 -2.02479 D31 -0.05948 -0.00086 0.00000 0.01714 0.01675 -0.04273 D32 3.09138 -0.00048 0.00000 0.01288 0.01279 3.10418 D33 3.11617 -0.00049 0.00000 0.00940 0.00879 3.12495 D34 -0.01615 -0.00011 0.00000 0.00514 0.00483 -0.01132 D35 -1.07769 0.00798 0.00000 -0.01607 -0.01990 -1.09759 D36 3.08575 0.00129 0.00000 -0.03765 -0.03692 3.04883 D37 1.06888 0.00350 0.00000 -0.06309 -0.05999 1.00889 D38 -1.55148 -0.00056 0.00000 -0.04215 -0.04215 -1.59364 Item Value Threshold Converged? Maximum Force 0.038980 0.000450 NO RMS Force 0.008824 0.000300 NO Maximum Displacement 0.350396 0.001800 NO RMS Displacement 0.091160 0.001200 NO Predicted change in Energy=-1.388935D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.042605 -0.907198 -0.453843 2 6 0 -1.867883 -1.473475 -0.081133 3 6 0 -0.762951 -0.683171 0.459242 4 6 0 -0.954051 0.750338 0.552576 5 6 0 -2.224726 1.309929 0.088850 6 6 0 -3.230577 0.524654 -0.367061 7 1 0 -3.873376 -1.508949 -0.822565 8 1 0 -1.716539 -2.550681 -0.144797 9 1 0 -2.339891 2.393079 0.147788 10 1 0 -4.186958 0.937576 -0.679471 11 8 0 3.228855 -0.699622 -0.033594 12 6 0 0.060636 1.649349 0.830630 13 1 0 -0.051225 2.690673 0.556348 14 1 0 0.850329 1.401403 1.524086 15 6 0 0.431751 -1.284362 0.760421 16 1 0 1.030843 -0.967259 1.608131 17 1 0 0.572758 -2.341895 0.574850 18 16 0 2.009627 -0.291224 -0.667444 19 8 0 1.453449 1.021995 -0.676944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356302 0.000000 3 C 2.465915 1.462006 0.000000 4 C 2.849976 2.486367 1.449199 0.000000 5 C 2.424685 2.811329 2.499285 1.463830 0.000000 6 C 1.446742 2.435407 2.868937 2.465611 1.355083 7 H 1.090064 2.138453 3.464056 3.939270 3.390398 8 H 2.134244 1.089647 2.182151 3.458965 3.900917 9 H 3.427477 3.901979 3.470888 2.187008 1.090849 10 H 2.182577 3.398424 3.955669 3.464778 2.139934 11 O 6.288952 5.155371 4.022148 4.465723 5.813332 12 C 4.220890 3.781868 2.501375 1.383880 2.426586 13 H 4.786807 4.587675 3.449465 2.140096 2.617081 14 H 4.939310 4.269699 2.842889 2.150234 3.394736 15 C 3.699709 2.456073 1.370931 2.470556 3.773357 16 H 4.565997 3.393004 2.149034 2.829159 4.253532 17 H 4.023359 2.672301 2.132803 3.448702 4.625789 18 S 5.094124 4.095920 3.018316 3.369968 4.589707 19 O 4.897558 4.196858 3.018434 2.716905 3.768066 6 7 8 9 10 6 C 0.000000 7 H 2.180875 0.000000 8 H 3.435024 2.489281 0.000000 9 H 2.132934 4.303369 4.991486 0.000000 10 H 1.087552 2.470687 4.307758 2.492891 0.000000 11 O 6.582880 7.191604 5.281639 6.372490 7.621802 12 C 3.678517 5.308893 4.663696 2.604215 4.563889 13 H 3.956337 5.843549 5.544066 2.343816 4.658850 14 H 4.582458 6.024144 4.999295 3.613187 5.517704 15 C 4.237499 4.592429 2.652948 4.645524 5.323793 16 H 4.928173 5.500279 3.623270 4.978587 6.007243 17 H 4.854859 4.734413 2.408809 5.575472 5.914655 18 S 5.311838 6.009712 4.388919 5.175750 6.317259 19 O 4.720538 5.899318 4.805832 4.116975 5.641040 11 12 13 14 15 11 O 0.000000 12 C 4.037594 0.000000 13 H 4.754057 1.082636 0.000000 14 H 3.535260 1.079803 1.847034 0.000000 15 C 2.965834 2.957924 4.009466 2.823424 0.000000 16 H 2.756474 2.896972 3.956968 2.377018 1.085392 17 H 3.181528 4.032086 5.071138 3.871741 1.082911 18 S 1.433552 3.131871 3.825767 3.001960 2.348364 19 O 2.555373 2.146226 2.563112 2.313491 2.903303 16 17 18 19 16 H 0.000000 17 H 1.779645 0.000000 18 S 2.567739 2.795199 0.000000 19 O 3.058970 3.695722 1.426173 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 -2.869523 -1.062528 -0.430162 2 6 0 -1.676414 -1.537814 0.005899 3 6 0 -0.630233 -0.654475 0.518420 4 6 0 -0.900407 0.769306 0.512880 5 6 0 -2.186521 1.226764 -0.015743 6 6 0 -3.136312 0.359353 -0.442056 7 1 0 -3.656713 -1.731783 -0.777536 8 1 0 -1.465835 -2.606865 0.016695 9 1 0 -2.361179 2.303434 -0.030812 10 1 0 -4.104843 0.697792 -0.802857 11 8 0 3.368381 -0.481905 0.119694 12 6 0 0.056822 1.739079 0.754495 13 1 0 -0.103444 2.752799 0.409841 14 1 0 0.839990 1.580343 1.480735 15 6 0 0.586594 -1.168050 0.885878 16 1 0 1.145078 -0.764381 1.724463 17 1 0 0.789036 -2.225921 0.773532 18 16 0 2.146254 -0.183206 -0.567516 19 8 0 1.520845 1.093914 -0.676129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1605801 0.6437670 0.5524625 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 335.2077871440 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.012098 -0.001779 0.003350 Ang= -1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.269395525788E-02 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 1.0001 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 0.002060031 -0.001223353 0.000980889 2 6 -0.001278365 0.000327478 -0.002826090 3 6 -0.001210172 0.000750199 0.001127121 4 6 0.004668551 0.016797429 -0.008727219 5 6 -0.002136665 -0.002503023 -0.001266782 6 6 0.001435811 0.000809065 0.000399352 7 1 0.000110657 0.000124786 -0.000107641 8 1 -0.000001808 0.000120427 -0.000154120 9 1 -0.000053522 -0.000153863 -0.000055393 10 1 0.000059104 -0.000133128 -0.000033072 11 8 -0.002613538 -0.001244054 -0.001548766 12 6 -0.012404280 -0.015903431 0.005035056 13 1 0.004139331 0.000668712 0.001530824 14 1 0.006411650 0.001680651 -0.005337339 15 6 0.001311584 -0.005356603 0.008767121 16 1 0.004118841 0.003909579 -0.004219100 17 1 0.001786900 -0.000443666 -0.001453874 18 16 0.006819580 -0.021478566 0.004043634 19 8 -0.013223692 0.023251363 0.003845398 ------------------------------------------------------------------- Cartesian Forces: Max 0.023251363 RMS 0.006445231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022579868 RMS 0.005723135 Search for a saddle point. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.42126 -0.00156 0.00137 0.00662 0.01226 Eigenvalues --- 0.01269 0.01605 0.02005 0.02163 0.02620 Eigenvalues --- 0.02742 0.03002 0.03065 0.03504 0.04412 Eigenvalues --- 0.05060 0.05885 0.06601 0.09015 0.09361 Eigenvalues --- 0.10583 0.10922 0.11082 0.11107 0.12675 Eigenvalues --- 0.13593 0.14570 0.15389 0.15767 0.16311 Eigenvalues --- 0.18319 0.22944 0.23923 0.24709 0.25051 Eigenvalues --- 0.25427 0.26347 0.26467 0.27581 0.28138 Eigenvalues --- 0.31362 0.33428 0.38646 0.41842 0.47366 Eigenvalues --- 0.51502 0.52601 0.53302 0.54748 0.68837 Eigenvalues --- 0.94579 Eigenvectors required to have negative eigenvalues: R16 A29 R19 A21 A23 1 -0.62162 -0.39714 0.30305 -0.26342 0.22376 A11 R7 D30 D27 A12 1 -0.18204 0.17880 -0.16575 -0.15305 0.13452 RFO step: Lambda0=2.515405538D-03 Lambda=-1.83169809D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.08817194 RMS(Int)= 0.01201933 Iteration 2 RMS(Cart)= 0.01953842 RMS(Int)= 0.00146474 Iteration 3 RMS(Cart)= 0.00025070 RMS(Int)= 0.00144424 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00144424 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00144424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56304 -0.00140 0.00000 -0.00601 -0.00605 2.55699 R2 2.73395 0.00207 0.00000 0.00648 0.00638 2.74033 R3 2.05992 -0.00012 0.00000 0.00001 0.00001 2.05994 R4 2.76279 -0.00036 0.00000 0.00466 0.00468 2.76747 R5 2.05913 -0.00011 0.00000 -0.00028 -0.00028 2.05885 R6 2.73859 0.00047 0.00000 0.03933 0.03943 2.77802 R7 2.59068 0.00780 0.00000 -0.00255 -0.00255 2.58813 R8 2.76624 -0.00095 0.00000 0.00366 0.00373 2.76997 R9 2.61515 -0.01491 0.00000 -0.06211 -0.06211 2.55304 R10 2.56074 -0.00073 0.00000 -0.00451 -0.00457 2.55617 R11 2.06141 -0.00015 0.00000 0.00013 0.00013 2.06153 R12 2.05518 -0.00009 0.00000 0.00003 0.00003 2.05521 R13 2.70902 -0.00255 0.00000 -0.01685 -0.01685 2.69217 R14 2.04589 -0.00017 0.00000 -0.00786 -0.00786 2.03802 R15 2.04053 0.00088 0.00000 0.01295 0.01295 2.05348 R16 4.05578 -0.01046 0.00000 0.02296 0.02296 4.07874 R17 2.05109 0.00012 0.00000 -0.00163 -0.00163 2.04947 R18 2.04641 0.00092 0.00000 -0.00678 -0.00678 2.03962 R19 2.69508 0.02258 0.00000 0.11905 0.11905 2.81413 A1 2.10513 0.00125 0.00000 0.00351 0.00348 2.10861 A2 2.12066 -0.00057 0.00000 0.00210 0.00211 2.12276 A3 2.05739 -0.00068 0.00000 -0.00559 -0.00558 2.05181 A4 2.12994 -0.00173 0.00000 -0.00123 -0.00117 2.12877 A5 2.11413 0.00082 0.00000 0.00206 0.00201 2.11614 A6 2.03870 0.00090 0.00000 -0.00081 -0.00084 2.03786 A7 2.04750 -0.00009 0.00000 -0.00030 -0.00033 2.04717 A8 2.09759 0.00507 0.00000 -0.01143 -0.01169 2.08590 A9 2.13477 -0.00505 0.00000 0.00827 0.00771 2.14248 A10 2.06259 0.00254 0.00000 -0.00947 -0.00963 2.05295 A11 2.16380 -0.02042 0.00000 -0.07539 -0.07545 2.08835 A12 2.03956 0.01786 0.00000 0.07373 0.07221 2.11176 A13 2.12867 -0.00294 0.00000 0.00274 0.00292 2.13160 A14 2.04217 0.00154 0.00000 -0.00827 -0.00838 2.03378 A15 2.11207 0.00140 0.00000 0.00569 0.00560 2.11767 A16 2.09125 0.00094 0.00000 0.00465 0.00459 2.09584 A17 2.06326 -0.00058 0.00000 -0.00603 -0.00603 2.05723 A18 2.12866 -0.00035 0.00000 0.00134 0.00135 2.13001 A19 2.09230 0.00743 0.00000 0.08784 0.08550 2.17780 A20 2.11308 0.00014 0.00000 -0.00373 -0.00370 2.10938 A21 1.71611 -0.02027 0.00000 0.06787 0.06500 1.78111 A22 2.04780 -0.00480 0.00000 -0.06050 -0.06359 1.98422 A23 1.74187 0.00746 0.00000 -0.01079 -0.01489 1.72699 A24 1.48005 0.00207 0.00000 -0.16453 -0.16437 1.31568 A25 2.12289 0.00199 0.00000 0.01564 0.01062 2.13351 A26 2.09911 0.00216 0.00000 0.02697 0.02194 2.12105 A27 1.92546 -0.00017 0.00000 0.04910 0.04374 1.96920 A28 2.21048 0.00554 0.00000 0.02795 0.02795 2.23843 A29 2.11479 -0.01339 0.00000 -0.08144 -0.08144 2.03334 D1 0.03417 0.00049 0.00000 0.00303 0.00320 0.03737 D2 -3.13954 0.00044 0.00000 0.00374 0.00339 -3.13615 D3 -3.10313 0.00010 0.00000 -0.00252 -0.00226 -3.10539 D4 0.00634 0.00004 0.00000 -0.00181 -0.00207 0.00427 D5 0.00149 0.00005 0.00000 0.00200 0.00232 0.00381 D6 3.13797 -0.00039 0.00000 -0.00719 -0.00731 3.13066 D7 3.13895 0.00043 0.00000 0.00736 0.00758 -3.13665 D8 -0.00776 -0.00001 0.00000 -0.00182 -0.00204 -0.00981 D9 -0.02764 -0.00053 0.00000 -0.00750 -0.00802 -0.03566 D10 -3.08364 0.00066 0.00000 0.03636 0.03525 -3.04839 D11 -3.13842 -0.00047 0.00000 -0.00824 -0.00825 3.13651 D12 0.08876 0.00072 0.00000 0.03562 0.03502 0.12378 D13 -0.01213 0.00003 0.00000 0.00725 0.00765 -0.00448 D14 -2.94863 -0.00203 0.00000 0.06365 0.06105 -2.88758 D15 3.04191 -0.00064 0.00000 -0.03866 -0.03818 3.00374 D16 0.10541 -0.00271 0.00000 0.01773 0.01523 0.12064 D17 -2.52407 -0.00663 0.00000 -0.25973 -0.26033 -2.78440 D18 0.02904 0.00118 0.00000 -0.06256 -0.06156 -0.03252 D19 0.70752 -0.00566 0.00000 -0.21312 -0.21412 0.49341 D20 -3.02255 0.00215 0.00000 -0.01594 -0.01535 -3.03790 D21 0.04756 0.00044 0.00000 -0.00269 -0.00264 0.04492 D22 -3.11913 0.00070 0.00000 0.00447 0.00497 -3.11416 D23 2.99869 -0.00204 0.00000 -0.07196 -0.07433 2.92436 D24 -0.16800 -0.00178 0.00000 -0.06479 -0.06671 -0.23471 D25 2.77140 -0.00349 0.00000 0.12494 0.12648 2.89788 D26 -0.63786 0.00790 0.00000 0.21917 0.21914 -0.41873 D27 0.91419 -0.00180 0.00000 0.06601 0.06396 0.97815 D28 -0.16758 -0.00396 0.00000 0.18935 0.19125 0.02368 D29 2.70634 0.00744 0.00000 0.28358 0.28391 2.99026 D30 -2.02479 -0.00227 0.00000 0.13042 0.12874 -1.89606 D31 -0.04273 -0.00048 0.00000 -0.00239 -0.00279 -0.04552 D32 3.10418 -0.00002 0.00000 0.00717 0.00727 3.11145 D33 3.12495 -0.00075 0.00000 -0.00964 -0.01057 3.11438 D34 -0.01132 -0.00029 0.00000 -0.00008 -0.00051 -0.01183 D35 -1.09759 0.00487 0.00000 -0.00535 -0.00472 -1.10231 D36 3.04883 0.00097 0.00000 -0.11504 -0.11268 2.93615 D37 1.00889 0.00564 0.00000 -0.02951 -0.03249 0.97639 D38 -1.59364 0.00061 0.00000 -0.08612 -0.08612 -1.67975 Item Value Threshold Converged? Maximum Force 0.022580 0.000450 NO RMS Force 0.005723 0.000300 NO Maximum Displacement 0.355096 0.001800 NO RMS Displacement 0.098940 0.001200 NO Predicted change in Energy=-1.122372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.014000 -0.915459 -0.486897 2 6 0 -1.853410 -1.466172 -0.061901 3 6 0 -0.785660 -0.660728 0.534659 4 6 0 -1.001515 0.791149 0.615615 5 6 0 -2.262768 1.321171 0.089404 6 6 0 -3.229211 0.516470 -0.408738 7 1 0 -3.818322 -1.524578 -0.899565 8 1 0 -1.682292 -2.540468 -0.122000 9 1 0 -2.393007 2.403350 0.134376 10 1 0 -4.175628 0.909011 -0.773453 11 8 0 3.157723 -0.799540 -0.156835 12 6 0 0.042297 1.608659 0.875164 13 1 0 0.032687 2.679117 0.744257 14 1 0 0.923526 1.240103 1.393260 15 6 0 0.410353 -1.250602 0.846669 16 1 0 1.099951 -0.817014 1.562676 17 1 0 0.577045 -2.305507 0.690711 18 16 0 1.936320 -0.307921 -0.700958 19 8 0 1.423377 1.090123 -0.700375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353098 0.000000 3 C 2.464541 1.464484 0.000000 4 C 2.859744 2.506042 1.470066 0.000000 5 C 2.428782 2.821302 2.511577 1.465803 0.000000 6 C 1.450119 2.438031 2.871713 2.467261 1.352665 7 H 1.090071 2.136813 3.464141 3.948767 3.390589 8 H 2.132428 1.089498 2.183707 3.479541 3.910741 9 H 3.433089 3.911890 3.483154 2.183353 1.090916 10 H 2.181785 3.397130 3.958171 3.466755 2.138558 11 O 6.181629 5.056171 4.005958 4.519539 5.825784 12 C 4.191340 3.731806 2.439584 1.351011 2.452222 13 H 4.870217 4.625005 3.445023 2.156512 2.746263 14 H 4.866780 4.141593 2.696603 2.124165 3.443702 15 C 3.690110 2.448794 1.369580 2.493092 3.785900 16 H 4.597285 3.432637 2.153317 2.810565 4.248558 17 H 4.026736 2.679183 2.141639 3.476604 4.645309 18 S 4.992053 4.013975 3.010049 3.401793 4.572849 19 O 4.874243 4.204715 3.077439 2.775125 3.776877 6 7 8 9 10 6 C 0.000000 7 H 2.180331 0.000000 8 H 3.438030 2.489832 0.000000 9 H 2.134134 4.304553 5.001218 0.000000 10 H 1.087570 2.462911 4.305813 2.496986 0.000000 11 O 6.525968 7.052838 5.143714 6.415131 7.554958 12 C 3.680224 5.279319 4.602586 2.666647 4.582394 13 H 4.080002 5.933251 5.561980 2.516345 4.811094 14 H 4.584329 5.948582 4.835186 3.733273 5.550283 15 C 4.236156 4.583239 2.642203 4.660210 5.321649 16 H 4.940273 5.545510 3.680938 4.961002 6.022325 17 H 4.864148 4.738995 2.412532 5.595003 5.921554 18 S 5.239058 5.885202 4.291132 5.176084 6.232342 19 O 4.696883 5.861036 4.812577 4.121428 5.602410 11 12 13 14 15 11 O 0.000000 12 C 4.070666 0.000000 13 H 4.762233 1.078476 0.000000 14 H 3.399201 1.086656 1.812612 0.000000 15 C 2.959479 2.882993 3.949153 2.601100 0.000000 16 H 2.681687 2.734080 3.745904 2.071608 1.084532 17 H 3.105828 3.954829 5.014546 3.631112 1.079321 18 S 1.424634 3.121660 3.825553 2.794258 2.369044 19 O 2.621872 2.158376 2.558492 2.157696 2.983045 16 17 18 19 16 H 0.000000 17 H 1.802599 0.000000 18 S 2.466318 2.788319 0.000000 19 O 2.977109 3.765860 1.489173 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 -2.796257 -1.105374 -0.471834 2 6 0 -1.617900 -1.544688 0.027518 3 6 0 -0.627021 -0.628554 0.596352 4 6 0 -0.940228 0.807411 0.564768 5 6 0 -2.214023 1.212160 -0.037066 6 6 0 -3.107417 0.310586 -0.504735 7 1 0 -3.543819 -1.795273 -0.863557 8 1 0 -1.374773 -2.606452 0.051042 9 1 0 -2.416365 2.283475 -0.074989 10 1 0 -4.063975 0.611276 -0.925913 11 8 0 3.339027 -0.547881 0.038094 12 6 0 0.037942 1.710147 0.796031 13 1 0 -0.037099 2.765572 0.587331 14 1 0 0.922484 1.439726 1.366365 15 6 0 0.593233 -1.112411 0.987008 16 1 0 1.227125 -0.583580 1.690378 17 1 0 0.834077 -2.161941 0.913425 18 16 0 2.108121 -0.179911 -0.577578 19 8 0 1.505028 1.176647 -0.694480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0878910 0.6521244 0.5620001 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 335.2428100418 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003015 -0.000448 -0.003881 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816792394801E-03 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 1.0000 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 0.000509909 -0.000213366 0.000712062 2 6 -0.001334700 0.000322956 0.001149270 3 6 0.000147431 -0.000865248 -0.002167748 4 6 -0.007614481 -0.010518590 -0.018206463 5 6 -0.000717071 -0.000186937 0.004209935 6 6 0.001667177 0.000374320 -0.000028978 7 1 0.000124388 -0.000040224 -0.000303621 8 1 -0.000006953 -0.000050216 -0.000164911 9 1 0.000012111 -0.000053212 0.000163482 10 1 0.000067613 0.000146468 -0.000144563 11 8 0.001601224 0.000444849 0.001132181 12 6 0.009161704 0.006001087 0.013787194 13 1 -0.000706970 0.001213622 -0.001612532 14 1 0.001868196 0.004569421 0.001928704 15 6 -0.002648880 0.003641639 0.003259248 16 1 0.000147621 -0.000873483 0.001795703 17 1 0.000795652 -0.001379777 0.000566451 18 16 -0.014974893 0.030699276 -0.007593789 19 8 0.011900924 -0.033232585 0.001518376 ------------------------------------------------------------------- Cartesian Forces: Max 0.033232585 RMS 0.007709877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.033842276 RMS 0.004786202 Search for a saddle point. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.41561 -0.00053 0.00351 0.01214 0.01260 Eigenvalues --- 0.01346 0.01721 0.02002 0.02151 0.02589 Eigenvalues --- 0.02759 0.03002 0.03076 0.03550 0.04623 Eigenvalues --- 0.05022 0.06510 0.07230 0.08878 0.09488 Eigenvalues --- 0.10613 0.10922 0.11078 0.11107 0.12616 Eigenvalues --- 0.13529 0.14382 0.15396 0.15745 0.16289 Eigenvalues --- 0.19527 0.22822 0.23927 0.24708 0.25083 Eigenvalues --- 0.25581 0.26341 0.26482 0.27618 0.28138 Eigenvalues --- 0.31132 0.35684 0.38637 0.41770 0.47364 Eigenvalues --- 0.51413 0.52585 0.53292 0.54671 0.68817 Eigenvalues --- 0.93833 Eigenvectors required to have negative eigenvalues: R16 A29 R19 A21 A23 1 -0.62256 -0.38108 0.27894 -0.26538 0.22386 D30 R7 A11 D27 A12 1 -0.17816 0.17671 -0.16973 -0.15512 0.12342 RFO step: Lambda0=5.045241244D-04 Lambda=-8.22777725D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.09728990 RMS(Int)= 0.00662399 Iteration 2 RMS(Cart)= 0.01193680 RMS(Int)= 0.00070366 Iteration 3 RMS(Cart)= 0.00003599 RMS(Int)= 0.00070343 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55699 -0.00070 0.00000 -0.00687 -0.00715 2.54984 R2 2.74033 0.00032 0.00000 0.00180 0.00141 2.74174 R3 2.05994 0.00005 0.00000 -0.00099 -0.00099 2.05894 R4 2.76747 -0.00031 0.00000 0.00736 0.00746 2.77493 R5 2.05885 0.00006 0.00000 -0.00092 -0.00092 2.05793 R6 2.77802 -0.00145 0.00000 0.00527 0.00565 2.78367 R7 2.58813 -0.00081 0.00000 -0.03003 -0.03003 2.55810 R8 2.76997 -0.00234 0.00000 0.00165 0.00191 2.77188 R9 2.55304 0.01446 0.00000 0.02567 0.02567 2.57871 R10 2.55617 -0.00125 0.00000 -0.00462 -0.00474 2.55143 R11 2.06153 -0.00005 0.00000 0.00096 0.00096 2.06250 R12 2.05521 0.00004 0.00000 -0.00021 -0.00021 2.05500 R13 2.69217 0.00165 0.00000 -0.00968 -0.00968 2.68249 R14 2.03802 0.00141 0.00000 0.01105 0.01105 2.04908 R15 2.05348 0.00088 0.00000 -0.00572 -0.00572 2.04776 R16 4.07874 0.00317 0.00000 -0.23870 -0.23870 3.84004 R17 2.04947 0.00093 0.00000 -0.00845 -0.00845 2.04102 R18 2.03962 0.00139 0.00000 -0.00562 -0.00562 2.03400 R19 2.81413 -0.03384 0.00000 -0.07951 -0.07951 2.73462 A1 2.10861 0.00009 0.00000 -0.00524 -0.00549 2.10313 A2 2.12276 -0.00011 0.00000 0.00406 0.00414 2.12690 A3 2.05181 0.00002 0.00000 0.00117 0.00126 2.05307 A4 2.12877 -0.00071 0.00000 -0.00080 -0.00056 2.12821 A5 2.11614 0.00023 0.00000 0.00158 0.00144 2.11758 A6 2.03786 0.00047 0.00000 -0.00052 -0.00066 2.03720 A7 2.04717 -0.00024 0.00000 0.01120 0.01134 2.05851 A8 2.08590 0.00297 0.00000 -0.01097 -0.01211 2.07379 A9 2.14248 -0.00245 0.00000 -0.00846 -0.00968 2.13280 A10 2.05295 0.00143 0.00000 -0.01987 -0.02071 2.03225 A11 2.08835 0.00115 0.00000 -0.01139 -0.01391 2.07444 A12 2.11176 -0.00201 0.00000 0.00405 0.00112 2.11288 A13 2.13160 -0.00081 0.00000 0.01281 0.01342 2.14502 A14 2.03378 0.00033 0.00000 -0.00738 -0.00769 2.02610 A15 2.11767 0.00049 0.00000 -0.00546 -0.00576 2.11191 A16 2.09584 0.00031 0.00000 0.00175 0.00169 2.09753 A17 2.05723 -0.00002 0.00000 -0.00075 -0.00073 2.05650 A18 2.13001 -0.00029 0.00000 -0.00106 -0.00104 2.12897 A19 2.17780 -0.00022 0.00000 -0.04605 -0.04645 2.13135 A20 2.10938 0.00265 0.00000 0.06144 0.06105 2.17043 A21 1.78111 -0.00955 0.00000 -0.00475 -0.00595 1.77516 A22 1.98422 -0.00203 0.00000 -0.02227 -0.02249 1.96173 A23 1.72699 0.00027 0.00000 -0.01655 -0.01740 1.70959 A24 1.31568 0.00849 0.00000 0.08180 0.08048 1.39617 A25 2.13351 0.00000 0.00000 0.02572 0.02349 2.15699 A26 2.12105 0.00064 0.00000 0.01288 0.01065 2.13170 A27 1.96920 -0.00108 0.00000 0.00067 -0.00163 1.96757 A28 2.23843 -0.00305 0.00000 0.03036 0.03036 2.26879 A29 2.03334 0.01191 0.00000 0.08416 0.08416 2.11750 D1 0.03737 -0.00086 0.00000 0.00415 0.00424 0.04161 D2 -3.13615 -0.00121 0.00000 0.01439 0.01437 -3.12178 D3 -3.10539 -0.00020 0.00000 -0.00956 -0.00949 -3.11488 D4 0.00427 -0.00055 0.00000 0.00067 0.00064 0.00492 D5 0.00381 0.00044 0.00000 -0.01047 -0.01038 -0.00656 D6 3.13066 0.00066 0.00000 -0.01553 -0.01555 3.11511 D7 -3.13665 -0.00020 0.00000 0.00270 0.00278 -3.13387 D8 -0.00981 0.00002 0.00000 -0.00235 -0.00239 -0.01220 D9 -0.03566 -0.00031 0.00000 0.01011 0.00990 -0.02576 D10 -3.04839 -0.00246 0.00000 0.07973 0.07967 -2.96872 D11 3.13651 0.00003 0.00000 0.00027 0.00017 3.13668 D12 0.12378 -0.00212 0.00000 0.06989 0.06994 0.19372 D13 -0.00448 0.00180 0.00000 -0.01810 -0.01768 -0.02216 D14 -2.88758 -0.00027 0.00000 0.09569 0.09506 -2.79252 D15 3.00374 0.00446 0.00000 -0.09029 -0.09007 2.91367 D16 0.12064 0.00240 0.00000 0.02350 0.02267 0.14331 D17 -2.78440 0.00255 0.00000 -0.12804 -0.12786 -2.91226 D18 -0.03252 0.00095 0.00000 -0.00413 -0.00349 -0.03601 D19 0.49341 0.00008 0.00000 -0.05594 -0.05657 0.43683 D20 -3.03790 -0.00153 0.00000 0.06797 0.06779 -2.97011 D21 0.04492 -0.00229 0.00000 0.01312 0.01286 0.05777 D22 -3.11416 -0.00134 0.00000 0.01169 0.01152 -3.10263 D23 2.92436 0.00030 0.00000 -0.10475 -0.10497 2.81939 D24 -0.23471 0.00125 0.00000 -0.10618 -0.10630 -0.34102 D25 2.89788 0.00078 0.00000 -0.01672 -0.01645 2.88143 D26 -0.41873 0.00354 0.00000 -0.06899 -0.06957 -0.48829 D27 0.97815 0.00833 0.00000 0.03090 0.03103 1.00918 D28 0.02368 -0.00189 0.00000 0.10469 0.10508 0.12876 D29 2.99026 0.00087 0.00000 0.05242 0.05196 3.04222 D30 -1.89606 0.00566 0.00000 0.15232 0.15256 -1.74349 D31 -0.04552 0.00120 0.00000 0.00086 0.00076 -0.04476 D32 3.11145 0.00097 0.00000 0.00613 0.00615 3.11760 D33 3.11438 0.00020 0.00000 0.00236 0.00216 3.11655 D34 -0.01183 -0.00002 0.00000 0.00763 0.00755 -0.00428 D35 -1.10231 0.00054 0.00000 -0.01471 -0.01481 -1.11712 D36 2.93615 0.00423 0.00000 0.04376 0.04385 2.98000 D37 0.97639 0.00585 0.00000 0.05804 0.05805 1.03445 D38 -1.67975 0.00039 0.00000 -0.01776 -0.01776 -1.69751 Item Value Threshold Converged? Maximum Force 0.033842 0.000450 NO RMS Force 0.004786 0.000300 NO Maximum Displacement 0.487881 0.001800 NO RMS Displacement 0.098262 0.001200 NO Predicted change in Energy=-3.303745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974156 -0.921454 -0.516067 2 6 0 -1.852191 -1.478673 -0.014710 3 6 0 -0.812104 -0.675666 0.640794 4 6 0 -1.008143 0.782559 0.711829 5 6 0 -2.226861 1.308849 0.087901 6 6 0 -3.167614 0.515645 -0.467742 7 1 0 -3.756294 -1.521295 -0.980351 8 1 0 -1.684813 -2.553779 -0.060275 9 1 0 -2.347828 2.393313 0.110648 10 1 0 -4.076260 0.920623 -0.906976 11 8 0 3.080694 -0.766313 -0.415010 12 6 0 0.076233 1.583269 0.924236 13 1 0 0.044803 2.653600 0.753463 14 1 0 0.967904 1.276305 1.458039 15 6 0 0.372188 -1.259671 0.938897 16 1 0 1.108421 -0.817349 1.593758 17 1 0 0.563460 -2.300164 0.740636 18 16 0 1.809178 -0.252314 -0.781162 19 8 0 1.270848 1.083679 -0.641837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349317 0.000000 3 C 2.464387 1.468429 0.000000 4 C 2.876907 2.520604 1.473057 0.000000 5 C 2.428473 2.814460 2.499106 1.466814 0.000000 6 C 1.450868 2.431642 2.862953 2.475064 1.350158 7 H 1.089546 2.135390 3.465754 3.965293 3.389696 8 H 2.129468 1.089010 2.186418 3.490727 3.903289 9 H 3.431142 3.905591 3.472482 2.179611 1.091426 10 H 2.181901 3.391053 3.949486 3.471734 2.135597 11 O 6.057680 5.000105 4.034454 4.515237 5.720959 12 C 4.201545 3.738439 2.443823 1.364597 2.465564 13 H 4.848384 4.611329 3.439621 2.147376 2.722460 14 H 4.926162 4.208542 2.765232 2.169188 3.476329 15 C 3.664604 2.430059 1.353690 2.475394 3.751873 16 H 4.596697 3.433619 2.148635 2.795951 4.232308 17 H 3.999358 2.660971 2.130995 3.460339 4.608355 18 S 4.837180 3.936626 3.012027 3.352206 4.413855 19 O 4.696428 4.088069 3.013159 2.667749 3.580111 6 7 8 9 10 6 C 0.000000 7 H 2.181384 0.000000 8 H 3.433087 2.490702 0.000000 9 H 2.128900 4.300954 4.994248 0.000000 10 H 1.087461 2.463884 4.302021 2.488343 0.000000 11 O 6.378679 6.901741 5.102052 6.303048 7.369517 12 C 3.687813 5.287157 4.602793 2.682195 4.586463 13 H 4.047445 5.906285 5.547119 2.491113 4.769007 14 H 4.624904 6.007525 4.900176 3.749300 5.582419 15 C 4.202449 4.560299 2.627606 4.629123 5.286740 16 H 4.930631 5.548606 3.681463 4.945060 6.012914 17 H 4.828030 4.714734 2.400107 5.558885 5.883460 18 S 5.045439 5.711784 4.245514 5.007531 6.002499 19 O 4.478048 5.672093 4.722843 3.921249 5.356161 11 12 13 14 15 11 O 0.000000 12 C 4.042388 0.000000 13 H 4.719933 1.084325 0.000000 14 H 3.484894 1.083628 1.801523 0.000000 15 C 3.067976 2.858341 3.931318 2.656231 0.000000 16 H 2.815602 2.697524 3.726240 2.102749 1.080060 17 H 3.166178 3.918182 4.980858 3.670064 1.076344 18 S 1.419513 3.046448 3.729937 2.838739 2.457298 19 O 2.597973 2.032063 2.432015 2.130342 2.966075 16 17 18 19 16 H 0.000000 17 H 1.795421 0.000000 18 S 2.539797 2.839255 0.000000 19 O 2.939077 3.723174 1.447097 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 -2.719425 -1.099711 -0.525219 2 6 0 -1.597327 -1.543370 0.078700 3 6 0 -0.641600 -0.626105 0.712337 4 6 0 -0.922693 0.818317 0.645043 5 6 0 -2.132757 1.214957 -0.082944 6 6 0 -2.995509 0.321931 -0.613121 7 1 0 -3.439930 -1.783066 -0.973560 8 1 0 -1.367688 -2.606338 0.136229 9 1 0 -2.315396 2.288110 -0.161673 10 1 0 -3.899839 0.632377 -1.131178 11 8 0 3.302420 -0.569836 -0.135221 12 6 0 0.101735 1.698407 0.840275 13 1 0 0.019813 2.746520 0.574741 14 1 0 0.978435 1.492432 1.442952 15 6 0 0.555336 -1.109864 1.119519 16 1 0 1.228404 -0.569790 1.769003 17 1 0 0.815271 -2.149907 1.023289 18 16 0 2.026204 -0.166760 -0.608317 19 8 0 1.406969 1.141141 -0.614063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131720 0.6784417 0.5895617 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9864733555 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000611 -0.001432 0.002196 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108447633494E-02 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 1.0000 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 -0.001825990 0.001793169 -0.000961695 2 6 -0.000501056 -0.000149443 0.004592341 3 6 -0.009381892 0.006893418 -0.007076830 4 6 0.002160717 -0.011251507 -0.021608809 5 6 0.001926651 0.004470748 0.009793388 6 6 -0.000299792 -0.001796452 -0.000806873 7 1 -0.000028013 -0.000041514 -0.000205646 8 1 0.000035498 -0.000246225 0.000343131 9 1 -0.000053986 0.000173819 0.000069412 10 1 -0.000004763 0.000088775 -0.000079442 11 8 0.002548300 -0.001639448 0.001323751 12 6 -0.004863279 0.008474139 0.012853715 13 1 0.000062735 0.000166427 -0.001368943 14 1 -0.001207913 0.000260268 0.003325364 15 6 0.012750689 -0.002737584 0.002457432 16 1 0.000543988 -0.000500202 0.002957343 17 1 0.000492444 -0.003519716 0.002040189 18 16 -0.005283198 0.000955017 -0.003406185 19 8 0.002928860 -0.001393690 -0.004241642 ------------------------------------------------------------------- Cartesian Forces: Max 0.021608809 RMS 0.005119212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016618837 RMS 0.003050387 Search for a saddle point. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.41411 0.00072 0.00876 0.01212 0.01295 Eigenvalues --- 0.01581 0.01852 0.02006 0.02519 0.02616 Eigenvalues --- 0.02839 0.03005 0.03112 0.03570 0.04673 Eigenvalues --- 0.05169 0.06724 0.07492 0.08961 0.09531 Eigenvalues --- 0.10772 0.10920 0.11075 0.11107 0.12589 Eigenvalues --- 0.13390 0.14310 0.15267 0.15716 0.16201 Eigenvalues --- 0.20028 0.22688 0.23931 0.24713 0.25084 Eigenvalues --- 0.25703 0.26336 0.26483 0.27607 0.28137 Eigenvalues --- 0.30963 0.36179 0.38775 0.42524 0.47743 Eigenvalues --- 0.51413 0.52590 0.53276 0.54988 0.68823 Eigenvalues --- 0.93172 Eigenvectors required to have negative eigenvalues: R16 A29 R19 A21 A23 1 -0.65291 -0.36763 0.26667 -0.26454 0.22110 R7 D30 A11 D27 A12 1 0.16810 -0.16627 -0.16532 -0.15639 0.12038 RFO step: Lambda0=3.820365224D-05 Lambda=-7.31270659D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05635061 RMS(Int)= 0.00392533 Iteration 2 RMS(Cart)= 0.00954691 RMS(Int)= 0.00141872 Iteration 3 RMS(Cart)= 0.00003207 RMS(Int)= 0.00141864 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00141864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54984 0.00293 0.00000 0.00898 0.00861 2.55845 R2 2.74174 -0.00015 0.00000 -0.00209 -0.00254 2.73920 R3 2.05894 0.00013 0.00000 0.00043 0.00043 2.05937 R4 2.77493 -0.00039 0.00000 -0.00905 -0.00901 2.76592 R5 2.05793 0.00023 0.00000 0.00045 0.00045 2.05838 R6 2.78367 -0.00125 0.00000 -0.01795 -0.01749 2.76618 R7 2.55810 0.01662 0.00000 0.03359 0.03359 2.59170 R8 2.77188 -0.00432 0.00000 -0.00481 -0.00445 2.76743 R9 2.57871 0.00070 0.00000 0.02633 0.02633 2.60504 R10 2.55143 0.00120 0.00000 0.00602 0.00594 2.55736 R11 2.06250 0.00018 0.00000 -0.00128 -0.00128 2.06122 R12 2.05500 0.00007 0.00000 0.00043 0.00043 2.05544 R13 2.68249 0.00322 0.00000 0.01209 0.01209 2.69458 R14 2.04908 0.00038 0.00000 0.00016 0.00016 2.04923 R15 2.04776 0.00057 0.00000 -0.00703 -0.00703 2.04073 R16 3.84004 0.00550 0.00000 0.12318 0.12318 3.96323 R17 2.04102 0.00196 0.00000 0.01163 0.01163 2.05265 R18 2.03400 0.00311 0.00000 0.00932 0.00932 2.04332 R19 2.73462 -0.00019 0.00000 0.02335 0.02335 2.75796 A1 2.10313 0.00036 0.00000 0.00530 0.00480 2.10792 A2 2.12690 -0.00017 0.00000 -0.00434 -0.00412 2.12279 A3 2.05307 -0.00019 0.00000 -0.00082 -0.00059 2.05247 A4 2.12821 -0.00018 0.00000 -0.00318 -0.00318 2.12503 A5 2.11758 0.00024 0.00000 0.00045 0.00042 2.11801 A6 2.03720 -0.00006 0.00000 0.00276 0.00276 2.03996 A7 2.05851 -0.00278 0.00000 -0.00654 -0.00595 2.05256 A8 2.07379 0.00323 0.00000 0.02649 0.02610 2.09989 A9 2.13280 0.00013 0.00000 -0.01183 -0.01285 2.11995 A10 2.03225 0.00501 0.00000 0.02338 0.02153 2.05378 A11 2.07444 0.00040 0.00000 0.07762 0.07509 2.14953 A12 2.11288 -0.00396 0.00000 -0.05204 -0.05721 2.05567 A13 2.14502 -0.00205 0.00000 -0.01585 -0.01519 2.12983 A14 2.02610 0.00105 0.00000 0.01296 0.01261 2.03871 A15 2.11191 0.00101 0.00000 0.00296 0.00266 2.11457 A16 2.09753 -0.00025 0.00000 -0.00018 -0.00039 2.09714 A17 2.05650 0.00021 0.00000 0.00098 0.00104 2.05754 A18 2.12897 0.00006 0.00000 -0.00056 -0.00049 2.12848 A19 2.13135 0.00311 0.00000 -0.03352 -0.03475 2.09660 A20 2.17043 -0.00297 0.00000 0.00607 0.00622 2.17665 A21 1.77516 -0.01031 0.00000 -0.11228 -0.11371 1.66145 A22 1.96173 0.00016 0.00000 0.03995 0.03907 2.00080 A23 1.70959 0.00192 0.00000 0.02528 0.02212 1.73171 A24 1.39617 0.00765 0.00000 0.05011 0.05063 1.44680 A25 2.15699 -0.00042 0.00000 -0.01978 -0.02026 2.13673 A26 2.13170 0.00073 0.00000 0.00725 0.00677 2.13847 A27 1.96757 -0.00109 0.00000 0.00021 -0.00029 1.96728 A28 2.26879 0.00093 0.00000 -0.01182 -0.01182 2.25697 A29 2.11750 -0.00044 0.00000 0.00143 0.00143 2.11893 D1 0.04161 -0.00139 0.00000 -0.02829 -0.02795 0.01367 D2 -3.12178 -0.00133 0.00000 -0.02701 -0.02752 3.13389 D3 -3.11488 -0.00048 0.00000 -0.01664 -0.01633 -3.13121 D4 0.00492 -0.00042 0.00000 -0.01536 -0.01590 -0.01099 D5 -0.00656 0.00013 0.00000 0.00407 0.00442 -0.00214 D6 3.11511 0.00095 0.00000 0.01744 0.01683 3.13194 D7 -3.13387 -0.00074 0.00000 -0.00707 -0.00671 -3.14058 D8 -0.01220 0.00009 0.00000 0.00630 0.00570 -0.00650 D9 -0.02576 0.00100 0.00000 0.01000 0.00914 -0.01662 D10 -2.96872 -0.00213 0.00000 -0.03262 -0.03451 -3.00323 D11 3.13668 0.00094 0.00000 0.00880 0.00876 -3.13775 D12 0.19372 -0.00219 0.00000 -0.03382 -0.03489 0.15883 D13 -0.02216 0.00048 0.00000 0.02952 0.03055 0.00839 D14 -2.79252 -0.00272 0.00000 -0.09543 -0.10050 -2.89302 D15 2.91367 0.00408 0.00000 0.07831 0.07944 2.99311 D16 0.14331 0.00088 0.00000 -0.04663 -0.05161 0.09170 D17 -2.91226 0.00333 0.00000 -0.03982 -0.03938 -2.95164 D18 -0.03601 -0.00058 0.00000 -0.09941 -0.09885 -0.13486 D19 0.43683 0.00038 0.00000 -0.08524 -0.08580 0.35103 D20 -2.97011 -0.00353 0.00000 -0.14483 -0.14527 -3.11538 D21 0.05777 -0.00178 0.00000 -0.05538 -0.05533 0.00244 D22 -3.10263 -0.00140 0.00000 -0.05082 -0.04996 3.13059 D23 2.81939 0.00255 0.00000 0.10241 0.09761 2.91700 D24 -0.34102 0.00292 0.00000 0.10697 0.10298 -0.23803 D25 2.88143 0.00125 0.00000 -0.03169 -0.03070 2.85073 D26 -0.48829 0.00305 0.00000 0.04464 0.04458 -0.44372 D27 1.00918 0.00501 0.00000 0.03156 0.02967 1.03885 D28 0.12876 -0.00412 0.00000 -0.18083 -0.17920 -0.05044 D29 3.04222 -0.00232 0.00000 -0.10449 -0.10392 2.93830 D30 -1.74349 -0.00036 0.00000 -0.11758 -0.11882 -1.86231 D31 -0.04476 0.00162 0.00000 0.04000 0.03881 -0.00595 D32 3.11760 0.00076 0.00000 0.02604 0.02587 -3.13972 D33 3.11655 0.00123 0.00000 0.03513 0.03312 -3.13352 D34 -0.00428 0.00037 0.00000 0.02117 0.02018 0.01590 D35 -1.11712 0.00384 0.00000 0.02737 0.02808 -1.08904 D36 2.98000 0.00311 0.00000 0.08996 0.09025 3.07025 D37 1.03445 0.00258 0.00000 0.04863 0.04763 1.08208 D38 -1.69751 0.00139 0.00000 -0.02323 -0.02323 -1.72075 Item Value Threshold Converged? Maximum Force 0.016619 0.000450 NO RMS Force 0.003050 0.000300 NO Maximum Displacement 0.227395 0.001800 NO RMS Displacement 0.056686 0.001200 NO Predicted change in Energy=-4.398352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.968055 -0.909694 -0.532956 2 6 0 -1.845826 -1.487392 -0.043227 3 6 0 -0.786059 -0.699201 0.587616 4 6 0 -0.968494 0.751622 0.655032 5 6 0 -2.202340 1.308638 0.096460 6 6 0 -3.153756 0.526226 -0.463949 7 1 0 -3.760090 -1.499618 -0.993687 8 1 0 -1.699678 -2.566031 -0.083742 9 1 0 -2.328501 2.389980 0.163675 10 1 0 -4.068943 0.941455 -0.879987 11 8 0 3.068218 -0.807203 -0.436889 12 6 0 0.053270 1.626894 0.955429 13 1 0 -0.052212 2.683216 0.734073 14 1 0 0.931692 1.372846 1.529918 15 6 0 0.405494 -1.287398 0.926948 16 1 0 1.145522 -0.788930 1.546425 17 1 0 0.566646 -2.354561 0.860969 18 16 0 1.784332 -0.294160 -0.785659 19 8 0 1.266245 1.064475 -0.660378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353872 0.000000 3 C 2.461929 1.463664 0.000000 4 C 2.858239 2.504088 1.463801 0.000000 5 C 2.429708 2.822126 2.505694 1.464461 0.000000 6 C 1.449522 2.437693 2.865911 2.465419 1.353299 7 H 1.089772 2.137272 3.462087 3.947070 3.391358 8 H 2.134017 1.089249 2.184142 3.476671 3.911292 9 H 3.432517 3.912773 3.478777 2.185238 1.090749 10 H 2.181544 3.397310 3.952586 3.464838 2.138335 11 O 6.037907 4.976489 3.989577 4.462876 5.704386 12 C 4.216394 3.781885 2.500096 1.378529 2.434521 13 H 4.797552 4.605998 3.464207 2.139364 2.630412 14 H 4.967240 4.286065 2.851663 2.182213 3.446895 15 C 3.695242 2.459609 1.371467 2.473739 3.772256 16 H 4.610849 3.458758 2.158327 2.763503 4.208370 17 H 4.065068 2.718376 2.155168 3.470941 4.655188 18 S 4.798742 3.892692 2.942253 3.278307 4.386416 19 O 4.673637 4.071595 2.979932 2.611942 3.558582 6 7 8 9 10 6 C 0.000000 7 H 2.179979 0.000000 8 H 3.438162 2.492094 0.000000 9 H 2.132729 4.303244 5.001867 0.000000 10 H 1.087690 2.463160 4.306957 2.493310 0.000000 11 O 6.363310 6.885873 5.094214 6.301367 7.361603 12 C 3.675747 5.302438 4.661902 2.623358 4.564123 13 H 3.963261 5.850608 5.562155 2.364917 4.666161 14 H 4.624193 6.052475 5.004275 3.678320 5.567773 15 C 4.229904 4.591946 2.662358 4.645473 5.315392 16 H 4.924940 5.569764 3.729705 4.907780 6.006027 17 H 4.888325 4.784487 2.464431 5.601674 5.948389 18 S 5.016098 5.677765 4.218106 5.002123 5.983015 19 O 4.456983 5.652408 4.723324 3.918957 5.341123 11 12 13 14 15 11 O 0.000000 12 C 4.117437 0.000000 13 H 4.826101 1.084408 0.000000 14 H 3.631209 1.079909 1.821677 0.000000 15 C 3.029972 2.935638 4.001559 2.778013 0.000000 16 H 2.762359 2.716339 3.761686 2.172389 1.086215 17 H 3.215060 4.015528 5.077232 3.804512 1.081277 18 S 1.425909 3.117436 3.814085 2.977885 2.412620 19 O 2.607725 2.097250 2.510607 2.237055 2.965097 16 17 18 19 16 H 0.000000 17 H 1.804480 0.000000 18 S 2.468095 2.905064 0.000000 19 O 2.884383 3.807065 1.459451 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 -2.701432 -1.121326 -0.511327 2 6 0 -1.569881 -1.561114 0.087963 3 6 0 -0.604204 -0.636373 0.683475 4 6 0 -0.891505 0.796041 0.592031 5 6 0 -2.129010 1.200038 -0.078801 6 6 0 -2.991026 0.296214 -0.599806 7 1 0 -3.423675 -1.812228 -0.945633 8 1 0 -1.346336 -2.624318 0.165990 9 1 0 -2.334298 2.270088 -0.129634 10 1 0 -3.908978 0.597755 -1.099312 11 8 0 3.298411 -0.554744 -0.140938 12 6 0 0.048286 1.771431 0.848446 13 1 0 -0.118858 2.789500 0.514470 14 1 0 0.909628 1.642804 1.486999 15 6 0 0.605363 -1.096315 1.137703 16 1 0 1.273543 -0.484279 1.736712 17 1 0 0.844440 -2.149534 1.189955 18 16 0 2.002675 -0.177271 -0.601152 19 8 0 1.384363 1.144115 -0.641464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9878646 0.6860741 0.5924250 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7044727306 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.007022 -0.001425 -0.004451 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172144107523E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9999 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 0.001226683 -0.000283306 0.000277395 2 6 -0.001977010 0.000398024 0.002843049 3 6 0.007854493 0.000480512 0.000772059 4 6 0.006951844 0.007998577 -0.007145514 5 6 -0.001841650 -0.001887786 0.002144540 6 6 0.000682182 0.000095357 0.000246150 7 1 0.000040822 -0.000075787 -0.000069882 8 1 0.000179506 0.000100103 -0.000110291 9 1 0.000082907 0.000015308 -0.000495008 10 1 -0.000079658 -0.000047830 0.000336960 11 8 -0.001164970 0.000484834 0.000494391 12 6 -0.011474739 -0.010358196 0.000576267 13 1 0.002137554 0.000393460 0.001500453 14 1 0.000261767 -0.000271580 -0.000430314 15 6 -0.003199137 0.005801303 0.000502267 16 1 -0.001996503 -0.002813900 0.003303801 17 1 0.000588826 0.001190160 -0.001521678 18 16 -0.004274044 0.008480349 -0.003063218 19 8 0.006001128 -0.009699605 -0.000161426 ------------------------------------------------------------------- Cartesian Forces: Max 0.011474739 RMS 0.003749592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013511908 RMS 0.003041934 Search for a saddle point. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.41506 0.00657 0.00879 0.01139 0.01240 Eigenvalues --- 0.01681 0.01782 0.02054 0.02637 0.02663 Eigenvalues --- 0.02850 0.03019 0.03103 0.03591 0.04620 Eigenvalues --- 0.06101 0.07041 0.07324 0.08846 0.09492 Eigenvalues --- 0.10803 0.10922 0.11082 0.11109 0.12535 Eigenvalues --- 0.13581 0.14339 0.15488 0.15793 0.16450 Eigenvalues --- 0.19977 0.22839 0.23913 0.24727 0.25108 Eigenvalues --- 0.25687 0.26352 0.26486 0.27624 0.28138 Eigenvalues --- 0.31090 0.36200 0.39014 0.42616 0.47757 Eigenvalues --- 0.51538 0.52627 0.53288 0.55016 0.68851 Eigenvalues --- 0.95319 Eigenvectors required to have negative eigenvalues: R16 A29 R19 A21 A23 1 -0.65169 -0.36996 0.26462 -0.26077 0.22049 A11 R7 D30 D27 A12 1 -0.17555 0.16739 -0.16331 -0.15832 0.12877 RFO step: Lambda0=2.446073224D-05 Lambda=-3.67267095D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06212362 RMS(Int)= 0.00260918 Iteration 2 RMS(Cart)= 0.00494783 RMS(Int)= 0.00103262 Iteration 3 RMS(Cart)= 0.00000930 RMS(Int)= 0.00103260 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55845 -0.00090 0.00000 -0.00457 -0.00487 2.55358 R2 2.73920 0.00039 0.00000 0.00329 0.00289 2.74209 R3 2.05937 0.00004 0.00000 0.00120 0.00120 2.06057 R4 2.76592 -0.00097 0.00000 0.00127 0.00135 2.76727 R5 2.05838 -0.00007 0.00000 0.00025 0.00025 2.05864 R6 2.76618 -0.00508 0.00000 -0.00104 -0.00069 2.76550 R7 2.59170 -0.00523 0.00000 -0.02196 -0.02196 2.56973 R8 2.76743 -0.00093 0.00000 -0.00535 -0.00503 2.76240 R9 2.60504 -0.01351 0.00000 -0.04470 -0.04470 2.56035 R10 2.55736 -0.00067 0.00000 -0.00347 -0.00356 2.55380 R11 2.06122 -0.00002 0.00000 -0.00150 -0.00150 2.05971 R12 2.05544 -0.00008 0.00000 -0.00035 -0.00035 2.05508 R13 2.69458 -0.00110 0.00000 -0.00202 -0.00202 2.69256 R14 2.04923 -0.00013 0.00000 -0.00011 -0.00011 2.04912 R15 2.04073 0.00005 0.00000 0.01006 0.01006 2.05079 R16 3.96323 0.00263 0.00000 -0.02581 -0.02581 3.93742 R17 2.05265 -0.00077 0.00000 -0.00188 -0.00188 2.05077 R18 2.04332 -0.00099 0.00000 -0.00200 -0.00200 2.04132 R19 2.75796 -0.01006 0.00000 -0.06884 -0.06884 2.68912 A1 2.10792 0.00018 0.00000 0.00704 0.00660 2.11452 A2 2.12279 -0.00016 0.00000 -0.00306 -0.00285 2.11994 A3 2.05247 -0.00001 0.00000 -0.00396 -0.00375 2.04872 A4 2.12503 -0.00041 0.00000 0.00109 0.00111 2.12614 A5 2.11801 0.00031 0.00000 0.00081 0.00079 2.11880 A6 2.03996 0.00009 0.00000 -0.00210 -0.00214 2.03782 A7 2.05256 -0.00031 0.00000 -0.01691 -0.01671 2.03585 A8 2.09989 0.00270 0.00000 0.01740 0.01651 2.11640 A9 2.11995 -0.00214 0.00000 0.00702 0.00636 2.12631 A10 2.05378 0.00252 0.00000 0.02326 0.02136 2.07514 A11 2.14953 -0.01163 0.00000 -0.04329 -0.04706 2.10247 A12 2.05567 0.00937 0.00000 0.04909 0.04604 2.10170 A13 2.12983 -0.00175 0.00000 -0.01386 -0.01336 2.11647 A14 2.03871 0.00103 0.00000 0.00567 0.00537 2.04408 A15 2.11457 0.00073 0.00000 0.00837 0.00807 2.12264 A16 2.09714 -0.00023 0.00000 -0.00067 -0.00088 2.09626 A17 2.05754 0.00013 0.00000 -0.00100 -0.00090 2.05665 A18 2.12848 0.00010 0.00000 0.00169 0.00180 2.13027 A19 2.09660 0.00481 0.00000 0.05544 0.05485 2.15145 A20 2.17665 -0.00342 0.00000 -0.02164 -0.02130 2.15535 A21 1.66145 -0.00295 0.00000 0.03910 0.03804 1.69949 A22 2.00080 -0.00129 0.00000 -0.03608 -0.03599 1.96481 A23 1.73171 -0.00103 0.00000 0.01036 0.00841 1.74012 A24 1.44680 0.00272 0.00000 -0.04451 -0.04426 1.40253 A25 2.13673 0.00084 0.00000 0.00645 0.00627 2.14300 A26 2.13847 -0.00048 0.00000 0.00103 0.00084 2.13931 A27 1.96728 -0.00091 0.00000 -0.01778 -0.01798 1.94930 A28 2.25697 -0.00073 0.00000 0.01076 0.01076 2.26773 A29 2.11893 0.00425 0.00000 0.01651 0.01651 2.13544 D1 0.01367 -0.00031 0.00000 -0.01931 -0.01951 -0.00584 D2 3.13389 -0.00083 0.00000 -0.03099 -0.03055 3.10334 D3 -3.13121 0.00019 0.00000 -0.01131 -0.01164 3.14034 D4 -0.01099 -0.00033 0.00000 -0.02300 -0.02268 -0.03367 D5 -0.00214 0.00057 0.00000 0.02085 0.02044 0.01830 D6 3.13194 0.00037 0.00000 0.02463 0.02479 -3.12646 D7 -3.14058 0.00009 0.00000 0.01317 0.01288 -3.12770 D8 -0.00650 -0.00011 0.00000 0.01695 0.01723 0.01073 D9 -0.01662 -0.00047 0.00000 -0.02205 -0.02129 -0.03791 D10 -3.00323 -0.00208 0.00000 -0.07616 -0.07486 -3.07808 D11 -3.13775 0.00003 0.00000 -0.01089 -0.01077 3.13467 D12 0.15883 -0.00158 0.00000 -0.06500 -0.06434 0.09449 D13 0.00839 0.00098 0.00000 0.06016 0.06047 0.06886 D14 -2.89302 -0.00168 0.00000 -0.08889 -0.08565 -2.97866 D15 2.99311 0.00307 0.00000 0.11587 0.11530 3.10841 D16 0.09170 0.00041 0.00000 -0.03318 -0.03082 0.06089 D17 -2.95164 0.00484 0.00000 0.04903 0.04911 -2.90253 D18 -0.13486 0.00255 0.00000 0.00586 0.00600 -0.12886 D19 0.35103 0.00298 0.00000 -0.00511 -0.00525 0.34578 D20 -3.11538 0.00069 0.00000 -0.04828 -0.04836 3.11944 D21 0.00244 -0.00077 0.00000 -0.06129 -0.06226 -0.05982 D22 3.13059 -0.00005 0.00000 -0.04668 -0.04828 3.08232 D23 2.91700 -0.00115 0.00000 0.06679 0.07075 2.98775 D24 -0.23803 -0.00044 0.00000 0.08140 0.08474 -0.15330 D25 2.85073 0.00184 0.00000 0.07294 0.07324 2.92397 D26 -0.44372 0.00257 0.00000 0.05132 0.05095 -0.39277 D27 1.03885 0.00375 0.00000 0.02338 0.02205 1.06090 D28 -0.05044 0.00007 0.00000 -0.07292 -0.07168 -0.12212 D29 2.93830 0.00079 0.00000 -0.09453 -0.09398 2.84433 D30 -1.86231 0.00197 0.00000 -0.12247 -0.12288 -1.98519 D31 -0.00595 -0.00001 0.00000 0.02086 0.02137 0.01542 D32 -3.13972 0.00020 0.00000 0.01695 0.01685 -3.12287 D33 -3.13352 -0.00075 0.00000 0.00565 0.00679 -3.12674 D34 0.01590 -0.00055 0.00000 0.00174 0.00226 0.01816 D35 -1.08904 0.00507 0.00000 0.01210 0.01249 -1.07655 D36 3.07025 0.00103 0.00000 -0.05702 -0.05718 3.01306 D37 1.08208 0.00195 0.00000 -0.01429 -0.01452 1.06756 D38 -1.72075 0.00154 0.00000 -0.04064 -0.04064 -1.76139 Item Value Threshold Converged? Maximum Force 0.013512 0.000450 NO RMS Force 0.003042 0.000300 NO Maximum Displacement 0.192323 0.001800 NO RMS Displacement 0.060921 0.001200 NO Predicted change in Energy=-2.035971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987495 -0.910577 -0.523315 2 6 0 -1.848742 -1.478680 -0.068890 3 6 0 -0.771421 -0.682509 0.522626 4 6 0 -0.967659 0.767389 0.553259 5 6 0 -2.237490 1.318438 0.083443 6 6 0 -3.197284 0.522693 -0.438001 7 1 0 -3.785572 -1.508910 -0.963836 8 1 0 -1.701659 -2.557677 -0.098690 9 1 0 -2.374466 2.396126 0.171903 10 1 0 -4.139587 0.920858 -0.807043 11 8 0 3.127004 -0.811093 -0.395793 12 6 0 0.048704 1.590791 0.906401 13 1 0 0.022383 2.664883 0.759943 14 1 0 0.898254 1.272198 1.501795 15 6 0 0.399302 -1.256085 0.909397 16 1 0 1.122667 -0.748194 1.539073 17 1 0 0.550385 -2.325684 0.910614 18 16 0 1.865262 -0.263342 -0.767480 19 8 0 1.364879 1.060538 -0.619334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351295 0.000000 3 C 2.461095 1.464377 0.000000 4 C 2.838013 2.491626 1.463439 0.000000 5 C 2.428821 2.828109 2.519133 1.461798 0.000000 6 C 1.451053 2.441373 2.874043 2.452284 1.351413 7 H 1.090408 2.133811 3.460869 3.927308 3.389285 8 H 2.132280 1.089384 2.183490 3.466967 3.917213 9 H 3.434154 3.917715 3.488661 2.185709 1.089954 10 H 2.182194 3.398620 3.960221 3.454722 2.137524 11 O 6.116637 5.030963 4.007212 4.489829 5.791576 12 C 4.185622 3.738067 2.446995 1.354877 2.445019 13 H 4.846651 4.621383 3.448402 2.150205 2.716172 14 H 4.895367 4.192895 2.750903 2.153180 3.441911 15 C 3.693566 2.461768 1.359844 2.467765 3.776644 16 H 4.601439 3.456650 2.150593 2.763745 4.204817 17 H 4.071275 2.726290 2.144232 3.463995 4.662198 18 S 4.901813 3.969748 2.965160 3.291230 4.478690 19 O 4.778877 4.132551 2.984303 2.627097 3.679329 6 7 8 9 10 6 C 0.000000 7 H 2.179449 0.000000 8 H 3.441033 2.488189 0.000000 9 H 2.135126 4.304699 5.006602 0.000000 10 H 1.087503 2.460424 4.306445 2.500081 0.000000 11 O 6.463542 6.970891 5.143424 6.393333 7.481452 12 C 3.672150 5.273291 4.613433 2.657029 4.574547 13 H 4.048494 5.906986 5.566391 2.482521 4.776930 14 H 4.593255 5.979308 4.897861 3.707091 5.552838 15 C 4.232607 4.591960 2.669161 4.645033 5.318530 16 H 4.917922 5.561839 3.732736 4.897535 5.998443 17 H 4.896636 4.793872 2.478754 5.603209 5.957032 18 S 5.133787 5.789811 4.293504 5.092200 6.120629 19 O 4.597334 5.766098 4.771395 4.048771 5.509436 11 12 13 14 15 11 O 0.000000 12 C 4.115907 0.000000 13 H 4.801750 1.084350 0.000000 14 H 3.592808 1.085233 1.804734 0.000000 15 C 3.056451 2.868384 3.941876 2.644258 0.000000 16 H 2.786580 2.650382 3.669708 2.033159 1.085220 17 H 3.261848 3.948478 5.020682 3.662686 1.080218 18 S 1.424842 3.088620 3.782026 2.905614 2.438543 19 O 2.580321 2.083591 2.505717 2.182138 2.938724 16 17 18 19 16 H 0.000000 17 H 1.791911 0.000000 18 S 2.471177 2.966168 0.000000 19 O 2.826464 3.804030 1.423021 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 -2.752273 -1.106172 -0.496377 2 6 0 -1.603574 -1.552266 0.058140 3 6 0 -0.609421 -0.634583 0.618422 4 6 0 -0.898519 0.795481 0.504438 5 6 0 -2.176032 1.214358 -0.069457 6 6 0 -3.056521 0.311414 -0.554998 7 1 0 -3.488083 -1.794678 -0.912947 8 1 0 -1.387042 -2.617068 0.136045 9 1 0 -2.385299 2.283865 -0.088456 10 1 0 -4.002837 0.609715 -1.000157 11 8 0 3.329851 -0.581634 -0.114436 12 6 0 0.044901 1.714465 0.822431 13 1 0 -0.042253 2.766580 0.574893 14 1 0 0.882552 1.509479 1.481257 15 6 0 0.574831 -1.090087 1.107543 16 1 0 1.232579 -0.479340 1.717507 17 1 0 0.793223 -2.142467 1.215590 18 16 0 2.055770 -0.156584 -0.590067 19 8 0 1.465709 1.138335 -0.588502 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0651494 0.6674184 0.5766032 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5592421525 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004868 0.001992 0.002472 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.187435666442E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 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 -0.001208244 -0.000257076 -0.000828726 2 6 0.000263359 -0.002003193 0.001917416 3 6 -0.004638698 -0.000208147 -0.002422952 4 6 -0.007193383 -0.002010663 -0.001435211 5 6 0.000849685 -0.001098710 -0.002975046 6 6 -0.000471561 -0.000248954 -0.000677198 7 1 -0.000112904 0.000016439 0.000247952 8 1 0.000320427 -0.000008952 -0.000786637 9 1 0.000332605 0.000027992 -0.000298383 10 1 -0.000373253 -0.000120905 0.000648934 11 8 -0.001401501 -0.000710256 -0.000119896 12 6 0.005115110 0.010161791 0.010670671 13 1 -0.000689367 -0.000471606 -0.000436533 14 1 0.001042582 0.000784871 -0.000458435 15 6 0.001665206 -0.001586517 0.006028059 16 1 -0.000461614 -0.001465295 0.002270777 17 1 0.001468659 -0.000005508 -0.003445048 18 16 0.008615798 -0.017517577 -0.005626101 19 8 -0.003122906 0.016722265 -0.002273644 ------------------------------------------------------------------- Cartesian Forces: Max 0.017517577 RMS 0.004447343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020092902 RMS 0.003318257 Search for a saddle point. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.41394 -0.00617 0.00947 0.01173 0.01265 Eigenvalues --- 0.01697 0.01896 0.02128 0.02653 0.02736 Eigenvalues --- 0.02843 0.03029 0.03134 0.03587 0.04815 Eigenvalues --- 0.06138 0.07078 0.07454 0.09058 0.09498 Eigenvalues --- 0.10922 0.11006 0.11109 0.11405 0.12523 Eigenvalues --- 0.13647 0.14494 0.15543 0.15811 0.16514 Eigenvalues --- 0.21057 0.22912 0.23922 0.24759 0.25226 Eigenvalues --- 0.25758 0.26369 0.26500 0.27679 0.28139 Eigenvalues --- 0.31502 0.36107 0.41172 0.42638 0.49040 Eigenvalues --- 0.51540 0.52694 0.53293 0.55005 0.68994 Eigenvalues --- 0.95732 Eigenvectors required to have negative eigenvalues: R16 A29 R19 A21 A23 1 0.64626 0.37273 -0.27385 0.26021 -0.22211 A11 R7 D27 D30 A12 1 0.17722 -0.16983 0.15966 0.15056 -0.13078 RFO step: Lambda0=3.610689754D-05 Lambda=-7.09871013D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08119641 RMS(Int)= 0.01164980 Iteration 2 RMS(Cart)= 0.02214065 RMS(Int)= 0.00289347 Iteration 3 RMS(Cart)= 0.00042740 RMS(Int)= 0.00288675 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00288675 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00288675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55358 0.00082 0.00000 -0.00275 -0.00391 2.54967 R2 2.74209 0.00030 0.00000 -0.00108 -0.00173 2.74036 R3 2.06057 -0.00003 0.00000 -0.00068 -0.00068 2.05989 R4 2.76727 0.00085 0.00000 0.00315 0.00264 2.76991 R5 2.05864 0.00007 0.00000 0.00014 0.00014 2.05877 R6 2.76550 0.00477 0.00000 -0.01135 -0.01049 2.75501 R7 2.56973 0.00497 0.00000 -0.02230 -0.02230 2.54744 R8 2.76240 0.00062 0.00000 -0.00421 -0.00322 2.75918 R9 2.56035 0.01308 0.00000 0.06951 0.06951 2.62985 R10 2.55380 0.00151 0.00000 0.00205 0.00245 2.55625 R11 2.05971 -0.00004 0.00000 -0.00101 -0.00101 2.05870 R12 2.05508 0.00006 0.00000 -0.00015 -0.00015 2.05493 R13 2.69256 -0.00100 0.00000 -0.01553 -0.01553 2.67703 R14 2.04912 -0.00039 0.00000 -0.00812 -0.00812 2.04100 R15 2.05079 0.00033 0.00000 -0.01363 -0.01363 2.03716 R16 3.93742 0.00884 0.00000 0.02969 0.02969 3.96710 R17 2.05077 0.00032 0.00000 -0.01748 -0.01748 2.03329 R18 2.04132 0.00021 0.00000 -0.00572 -0.00572 2.03560 R19 2.68912 0.02009 0.00000 0.13467 0.13467 2.82379 A1 2.11452 -0.00043 0.00000 -0.00637 -0.00858 2.10594 A2 2.11994 0.00025 0.00000 0.00589 0.00699 2.12693 A3 2.04872 0.00017 0.00000 0.00050 0.00160 2.05032 A4 2.12614 -0.00007 0.00000 -0.00012 -0.00217 2.12397 A5 2.11880 -0.00003 0.00000 0.00358 0.00454 2.12334 A6 2.03782 0.00009 0.00000 -0.00377 -0.00275 2.03506 A7 2.03585 0.00123 0.00000 0.00265 0.00295 2.03879 A8 2.11640 -0.00233 0.00000 -0.01999 -0.02016 2.09624 A9 2.12631 0.00116 0.00000 0.01959 0.01923 2.14554 A10 2.07514 -0.00266 0.00000 -0.00985 -0.02099 2.05415 A11 2.10247 0.00170 0.00000 0.04422 0.02889 2.13136 A12 2.10170 0.00089 0.00000 -0.00944 -0.02284 2.07886 A13 2.11647 0.00119 0.00000 0.00298 0.00377 2.12024 A14 2.04408 -0.00079 0.00000 -0.00277 -0.00327 2.04081 A15 2.12264 -0.00041 0.00000 -0.00022 -0.00078 2.12186 A16 2.09626 0.00069 0.00000 -0.00022 -0.00094 2.09532 A17 2.05665 -0.00041 0.00000 -0.00181 -0.00156 2.05509 A18 2.13027 -0.00028 0.00000 0.00210 0.00233 2.13260 A19 2.15145 0.00037 0.00000 -0.05112 -0.05394 2.09751 A20 2.15535 -0.00005 0.00000 0.00992 0.00911 2.16446 A21 1.69949 -0.00226 0.00000 -0.10576 -0.10811 1.59138 A22 1.96481 -0.00016 0.00000 0.05605 0.05497 2.01978 A23 1.74012 -0.00220 0.00000 -0.00434 -0.00926 1.73086 A24 1.40253 0.00379 0.00000 0.04210 0.04277 1.44530 A25 2.14300 0.00111 0.00000 0.04725 0.04595 2.18896 A26 2.13931 -0.00015 0.00000 -0.00769 -0.00898 2.13033 A27 1.94930 -0.00060 0.00000 -0.01202 -0.01335 1.93594 A28 2.26773 0.00289 0.00000 0.02249 0.02249 2.29022 A29 2.13544 0.00691 0.00000 0.03780 0.03780 2.17324 D1 -0.00584 0.00014 0.00000 -0.02212 -0.02196 -0.02781 D2 3.10334 -0.00023 0.00000 -0.03369 -0.03427 3.06906 D3 3.14034 0.00050 0.00000 -0.02847 -0.02823 3.11211 D4 -0.03367 0.00014 0.00000 -0.04004 -0.04054 -0.07421 D5 0.01830 0.00047 0.00000 0.06555 0.06586 0.08416 D6 -3.12646 0.00041 0.00000 0.08890 0.08853 -3.03793 D7 -3.12770 0.00011 0.00000 0.07166 0.07187 -3.05583 D8 0.01073 0.00006 0.00000 0.09501 0.09454 0.10527 D9 -0.03791 -0.00076 0.00000 -0.10515 -0.10627 -0.14418 D10 -3.07808 -0.00158 0.00000 -0.13103 -0.13233 3.07278 D11 3.13467 -0.00041 0.00000 -0.09422 -0.09469 3.03998 D12 0.09449 -0.00123 0.00000 -0.12010 -0.12074 -0.02624 D13 0.06886 0.00071 0.00000 0.18822 0.18723 0.25609 D14 -2.97866 0.00140 0.00000 -0.11310 -0.11604 -3.09471 D15 3.10841 0.00132 0.00000 0.21178 0.21158 -2.96319 D16 0.06089 0.00200 0.00000 -0.08954 -0.09169 -0.03080 D17 -2.90253 0.00258 0.00000 -0.02078 -0.02068 -2.92320 D18 -0.12886 0.00372 0.00000 0.07177 0.07214 -0.05672 D19 0.34578 0.00173 0.00000 -0.04687 -0.04724 0.29854 D20 3.11944 0.00287 0.00000 0.04568 0.04558 -3.11816 D21 -0.05982 -0.00016 0.00000 -0.15411 -0.15222 -0.21204 D22 3.08232 0.00009 0.00000 -0.13058 -0.12803 2.95429 D23 2.98775 -0.00080 0.00000 0.15005 0.14452 3.13227 D24 -0.15330 -0.00056 0.00000 0.17358 0.16871 0.01541 D25 2.92397 0.00062 0.00000 -0.00265 0.00018 2.92415 D26 -0.39277 0.00179 0.00000 0.11412 0.11523 -0.27754 D27 1.06090 0.00486 0.00000 0.09632 0.09479 1.15569 D28 -0.12212 0.00150 0.00000 -0.30861 -0.30739 -0.42951 D29 2.84433 0.00268 0.00000 -0.19184 -0.19233 2.65199 D30 -1.98519 0.00575 0.00000 -0.20964 -0.21278 -2.19797 D31 0.01542 -0.00035 0.00000 0.02530 0.02460 0.04003 D32 -3.12287 -0.00030 0.00000 0.00095 0.00091 -3.12196 D33 -3.12674 -0.00061 0.00000 0.00071 -0.00071 -3.12745 D34 0.01816 -0.00055 0.00000 -0.02364 -0.02441 -0.00626 D35 -1.07655 0.00199 0.00000 0.06602 0.06749 -1.00906 D36 3.01306 0.00291 0.00000 0.15317 0.15201 -3.11811 D37 1.06756 0.00237 0.00000 0.09051 0.09020 1.15776 D38 -1.76139 0.00120 0.00000 -0.11818 -0.11818 -1.87957 Item Value Threshold Converged? Maximum Force 0.020093 0.000450 NO RMS Force 0.003318 0.000300 NO Maximum Displacement 0.274167 0.001800 NO RMS Displacement 0.084708 0.001200 NO Predicted change in Energy=-4.794038D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961400 -0.917140 -0.554083 2 6 0 -1.806847 -1.466817 -0.123644 3 6 0 -0.746425 -0.655825 0.481571 4 6 0 -0.914663 0.791398 0.429822 5 6 0 -2.237335 1.309128 0.091629 6 6 0 -3.206910 0.503651 -0.399238 7 1 0 -3.740614 -1.513305 -1.029071 8 1 0 -1.632530 -2.541200 -0.170854 9 1 0 -2.399310 2.377459 0.230436 10 1 0 -4.189992 0.880213 -0.671704 11 8 0 3.114828 -0.956176 -0.514105 12 6 0 0.049619 1.666403 0.920985 13 1 0 -0.006310 2.720327 0.691579 14 1 0 0.850626 1.372850 1.580029 15 6 0 0.360613 -1.247792 0.972762 16 1 0 1.096872 -0.772747 1.597235 17 1 0 0.479017 -2.318388 0.984824 18 16 0 1.870086 -0.333035 -0.777038 19 8 0 1.408142 1.072158 -0.565066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349228 0.000000 3 C 2.459061 1.465772 0.000000 4 C 2.841884 2.490351 1.457887 0.000000 5 C 2.428474 2.817363 2.497180 1.460096 0.000000 6 C 1.450138 2.432874 2.859055 2.454493 1.352708 7 H 1.090046 2.135747 3.461572 3.927597 3.388502 8 H 2.133150 1.089456 2.182999 3.461553 3.906369 9 H 3.433046 3.905745 3.463511 2.181633 1.089419 10 H 2.180310 3.389440 3.943046 3.456737 2.139980 11 O 6.076485 4.963476 3.998856 4.492417 5.843301 12 C 4.232819 3.788771 2.493895 1.391659 2.458787 13 H 4.849268 4.630194 3.462697 2.148113 2.707193 14 H 4.932548 4.245983 2.805834 2.185705 3.428542 15 C 3.671016 2.438844 1.348045 2.465645 3.750143 16 H 4.595497 3.445975 2.157804 2.802798 4.209275 17 H 4.020970 2.679375 2.125815 3.452700 4.619009 18 S 4.871770 3.902848 2.921373 3.236617 4.508014 19 O 4.801076 4.120364 2.953563 2.542451 3.711726 6 7 8 9 10 6 C 0.000000 7 H 2.179367 0.000000 8 H 3.435397 2.497423 0.000000 9 H 2.135384 4.303894 4.994216 0.000000 10 H 1.087422 2.461419 4.300876 2.502428 0.000000 11 O 6.489119 6.897294 5.016725 6.486384 7.533761 12 C 3.701346 5.317812 4.661080 2.641914 4.596635 13 H 4.043188 5.901635 5.574231 2.461028 4.769461 14 H 4.597456 6.018038 4.954942 3.659607 5.542637 15 C 4.204421 4.571421 2.636927 4.616347 5.285894 16 H 4.913007 5.554024 3.701784 4.900533 5.985925 17 H 4.844130 4.744388 2.417409 5.559213 5.897015 18 S 5.159328 5.739034 4.184707 5.156503 6.181231 19 O 4.652892 5.780105 4.738929 4.102844 5.602439 11 12 13 14 15 11 O 0.000000 12 C 4.281695 0.000000 13 H 4.971102 1.080051 0.000000 14 H 3.864761 1.078019 1.827396 0.000000 15 C 3.143488 2.931199 3.994954 2.734346 0.000000 16 H 2.926354 2.739253 3.773432 2.159750 1.075970 17 H 3.324140 4.008369 5.070521 3.757340 1.077192 18 S 1.416623 3.192982 3.873076 3.083036 2.485375 19 O 2.651323 2.099300 2.509242 2.236666 2.973954 16 17 18 19 16 H 0.000000 17 H 1.773640 0.000000 18 S 2.535425 2.996808 0.000000 19 O 2.859390 3.842036 1.494286 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 -2.705755 -1.179995 -0.482950 2 6 0 -1.534881 -1.560227 0.069222 3 6 0 -0.584397 -0.583226 0.608237 4 6 0 -0.872939 0.823364 0.355883 5 6 0 -2.213582 1.168393 -0.108350 6 6 0 -3.080732 0.220007 -0.530765 7 1 0 -3.402428 -1.902050 -0.908959 8 1 0 -1.266608 -2.610921 0.174044 9 1 0 -2.474310 2.226075 -0.121123 10 1 0 -4.075254 0.465588 -0.895598 11 8 0 3.339094 -0.650707 -0.161511 12 6 0 -0.017036 1.839944 0.769056 13 1 0 -0.149939 2.845700 0.398515 14 1 0 0.767098 1.709349 1.497206 15 6 0 0.539360 -1.001771 1.224042 16 1 0 1.195131 -0.383984 1.812274 17 1 0 0.748296 -2.046254 1.384491 18 16 0 2.062607 -0.184677 -0.561782 19 8 0 1.470415 1.187255 -0.560812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0100546 0.6692844 0.5727063 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 335.5277698498 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 0.020857 0.002048 -0.005869 Ang= 2.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.492964087641E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0001 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 -0.002354932 0.000624659 -0.002449121 2 6 0.000615314 -0.003226931 0.001300217 3 6 -0.010564023 0.005436570 -0.007272353 4 6 0.004019365 0.018682819 0.034415622 5 6 0.004168598 0.001684711 -0.013215098 6 6 -0.000845057 0.000734205 0.000480155 7 1 -0.000417216 -0.000350944 0.001205539 8 1 0.000065003 0.000035798 -0.001388590 9 1 -0.000310357 0.000331080 -0.000293815 10 1 -0.000083575 0.000165238 0.000585402 11 8 0.002885210 -0.000393652 0.002448638 12 6 -0.016514967 -0.019014715 -0.017762183 13 1 0.000158409 0.001695975 0.003324398 14 1 0.002181907 -0.000183375 -0.001892341 15 6 0.015294726 -0.006677472 0.002661735 16 1 0.000541020 0.002442315 0.003519648 17 1 0.001386490 -0.003233732 -0.001172315 18 16 -0.018845312 0.039185377 0.002493519 19 8 0.018619397 -0.037937927 -0.006989057 ------------------------------------------------------------------- Cartesian Forces: Max 0.039185377 RMS 0.011085840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042113837 RMS 0.006120566 Search for a saddle point. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.41247 0.00429 0.01031 0.01210 0.01401 Eigenvalues --- 0.01698 0.01993 0.02123 0.02637 0.02705 Eigenvalues --- 0.02831 0.03026 0.03150 0.03648 0.04781 Eigenvalues --- 0.06067 0.07141 0.07467 0.08880 0.09498 Eigenvalues --- 0.10918 0.11006 0.11106 0.11501 0.12487 Eigenvalues --- 0.13483 0.14524 0.15455 0.15766 0.16424 Eigenvalues --- 0.21176 0.23016 0.23895 0.24772 0.25301 Eigenvalues --- 0.25790 0.26366 0.26526 0.27701 0.28139 Eigenvalues --- 0.31795 0.36180 0.42405 0.43117 0.49425 Eigenvalues --- 0.51518 0.52627 0.53314 0.55643 0.69007 Eigenvalues --- 0.94344 Eigenvectors required to have negative eigenvalues: R16 A29 R19 A21 A23 1 0.64745 0.37351 -0.26785 0.26061 -0.22155 A11 R7 D27 D30 A12 1 0.17590 -0.17144 0.16535 0.14153 -0.13128 RFO step: Lambda0=1.061152066D-04 Lambda=-1.20655994D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04824934 RMS(Int)= 0.00200906 Iteration 2 RMS(Cart)= 0.00332213 RMS(Int)= 0.00087645 Iteration 3 RMS(Cart)= 0.00000788 RMS(Int)= 0.00087643 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54967 0.00395 0.00000 0.01147 0.01127 2.56094 R2 2.74036 0.00207 0.00000 -0.00247 -0.00266 2.73770 R3 2.05989 -0.00004 0.00000 -0.00031 -0.00031 2.05957 R4 2.76991 0.00273 0.00000 -0.00850 -0.00853 2.76138 R5 2.05877 0.00004 0.00000 -0.00072 -0.00072 2.05806 R6 2.75501 0.00319 0.00000 0.01140 0.01167 2.76668 R7 2.54744 0.01925 0.00000 0.05253 0.05253 2.59996 R8 2.75918 0.00032 0.00000 -0.00135 -0.00119 2.75799 R9 2.62985 -0.02493 0.00000 -0.04627 -0.04627 2.58359 R10 2.55625 0.00080 0.00000 0.00473 0.00470 2.56095 R11 2.05870 0.00033 0.00000 0.00124 0.00124 2.05994 R12 2.05493 -0.00001 0.00000 0.00059 0.00059 2.05552 R13 2.67703 0.00316 0.00000 0.01697 0.01697 2.69400 R14 2.04100 0.00094 0.00000 0.00602 0.00602 2.04702 R15 2.03716 0.00051 0.00000 0.00817 0.00817 2.04533 R16 3.96710 0.00293 0.00000 0.01361 0.01361 3.98071 R17 2.03329 0.00349 0.00000 0.01360 0.01360 2.04689 R18 2.03560 0.00335 0.00000 0.00982 0.00982 2.04542 R19 2.82379 -0.04211 0.00000 -0.09035 -0.09035 2.73344 A1 2.10594 0.00058 0.00000 0.00328 0.00269 2.10863 A2 2.12693 -0.00047 0.00000 -0.00544 -0.00516 2.12177 A3 2.05032 -0.00010 0.00000 0.00214 0.00242 2.05274 A4 2.12397 -0.00103 0.00000 -0.00337 -0.00387 2.12010 A5 2.12334 0.00005 0.00000 -0.00538 -0.00527 2.11808 A6 2.03506 0.00101 0.00000 0.00963 0.00977 2.04483 A7 2.03879 -0.00083 0.00000 0.00911 0.00920 2.04799 A8 2.09624 0.00341 0.00000 0.00406 0.00391 2.10015 A9 2.14554 -0.00263 0.00000 -0.01515 -0.01545 2.13009 A10 2.05415 0.00204 0.00000 0.00779 0.00451 2.05866 A11 2.13136 -0.00689 0.00000 -0.01295 -0.01685 2.11451 A12 2.07886 0.00588 0.00000 0.03371 0.03004 2.10890 A13 2.12024 -0.00048 0.00000 0.00060 0.00044 2.12068 A14 2.04081 0.00063 0.00000 0.00287 0.00281 2.04362 A15 2.12186 -0.00012 0.00000 -0.00292 -0.00298 2.11888 A16 2.09532 0.00044 0.00000 0.00435 0.00391 2.09924 A17 2.05509 0.00009 0.00000 0.00182 0.00204 2.05713 A18 2.13260 -0.00053 0.00000 -0.00611 -0.00590 2.12670 A19 2.09751 0.00291 0.00000 0.02463 0.02375 2.12126 A20 2.16446 -0.00162 0.00000 -0.00171 -0.00161 2.16285 A21 1.59138 0.00294 0.00000 0.06522 0.06447 1.65586 A22 2.01978 -0.00135 0.00000 -0.02528 -0.02545 1.99433 A23 1.73086 -0.00029 0.00000 0.00932 0.00799 1.73884 A24 1.44530 -0.00225 0.00000 -0.03935 -0.03920 1.40611 A25 2.18896 -0.00261 0.00000 -0.03434 -0.03510 2.15386 A26 2.13033 0.00165 0.00000 -0.00851 -0.00926 2.12106 A27 1.93594 0.00083 0.00000 0.02801 0.02721 1.96316 A28 2.29022 -0.00416 0.00000 -0.02403 -0.02403 2.26620 A29 2.17324 -0.00438 0.00000 -0.03642 -0.03642 2.13682 D1 -0.02781 0.00130 0.00000 0.02895 0.02915 0.00135 D2 3.06906 0.00198 0.00000 0.05347 0.05317 3.12223 D3 3.11211 0.00069 0.00000 0.01897 0.01921 3.13132 D4 -0.07421 0.00137 0.00000 0.04349 0.04323 -0.03098 D5 0.08416 -0.00059 0.00000 -0.02190 -0.02169 0.06246 D6 -3.03793 -0.00083 0.00000 -0.02511 -0.02533 -3.06326 D7 -3.05583 0.00000 0.00000 -0.01233 -0.01213 -3.06796 D8 0.10527 -0.00024 0.00000 -0.01554 -0.01576 0.08951 D9 -0.14418 0.00078 0.00000 0.03053 0.02996 -0.11423 D10 3.07278 0.00165 0.00000 0.05981 0.05920 3.13198 D11 3.03998 0.00015 0.00000 0.00754 0.00726 3.04724 D12 -0.02624 0.00102 0.00000 0.03681 0.03651 0.01026 D13 0.25609 -0.00286 0.00000 -0.09317 -0.09316 0.16294 D14 -3.09471 0.00354 0.00000 0.06769 0.06555 -3.02916 D15 -2.96319 -0.00347 0.00000 -0.12240 -0.12201 -3.08519 D16 -0.03080 0.00293 0.00000 0.03846 0.03670 0.00590 D17 -2.92320 0.00125 0.00000 0.06314 0.06328 -2.85992 D18 -0.05672 0.00082 0.00000 -0.00424 -0.00389 -0.06061 D19 0.29854 0.00207 0.00000 0.09312 0.09278 0.39132 D20 -3.11816 0.00165 0.00000 0.02575 0.02561 -3.09255 D21 -0.21204 0.00360 0.00000 0.10501 0.10509 -0.10695 D22 2.95429 0.00216 0.00000 0.07966 0.08008 3.03437 D23 3.13227 -0.00104 0.00000 -0.04519 -0.04729 3.08498 D24 0.01541 -0.00247 0.00000 -0.07054 -0.07230 -0.05689 D25 2.92415 -0.00037 0.00000 -0.01171 -0.01128 2.91287 D26 -0.27754 -0.00158 0.00000 -0.06172 -0.06172 -0.33925 D27 1.15569 -0.00218 0.00000 -0.06491 -0.06556 1.09013 D28 -0.42951 0.00565 0.00000 0.14825 0.14883 -0.28068 D29 2.65199 0.00444 0.00000 0.09824 0.09839 2.75038 D30 -2.19797 0.00383 0.00000 0.09505 0.09454 -2.10342 D31 0.04003 -0.00200 0.00000 -0.04643 -0.04683 -0.00681 D32 -3.12196 -0.00174 0.00000 -0.04297 -0.04296 3.11827 D33 -3.12745 -0.00048 0.00000 -0.01981 -0.02066 3.13507 D34 -0.00626 -0.00023 0.00000 -0.01635 -0.01679 -0.02304 D35 -1.00906 0.00339 0.00000 -0.02039 -0.01969 -1.02875 D36 -3.11811 -0.00013 0.00000 -0.05971 -0.06015 3.10492 D37 1.15776 0.00148 0.00000 -0.02876 -0.02902 1.12874 D38 -1.87957 0.00289 0.00000 0.04590 0.04590 -1.83367 Item Value Threshold Converged? Maximum Force 0.042114 0.000450 NO RMS Force 0.006121 0.000300 NO Maximum Displacement 0.220973 0.001800 NO RMS Displacement 0.048978 0.001200 NO Predicted change in Energy=-6.990726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984395 -0.915263 -0.528274 2 6 0 -1.822136 -1.468759 -0.104791 3 6 0 -0.764477 -0.657581 0.494067 4 6 0 -0.945289 0.795252 0.486272 5 6 0 -2.244015 1.320819 0.077452 6 6 0 -3.217537 0.508984 -0.401850 7 1 0 -3.770440 -1.517346 -0.983758 8 1 0 -1.644720 -2.540708 -0.179195 9 1 0 -2.397496 2.395653 0.174600 10 1 0 -4.194709 0.891568 -0.688086 11 8 0 3.109131 -0.913173 -0.397171 12 6 0 0.049489 1.634034 0.905830 13 1 0 0.011811 2.699154 0.712181 14 1 0 0.876221 1.324769 1.532197 15 6 0 0.401782 -1.245759 0.926300 16 1 0 1.103124 -0.759794 1.593542 17 1 0 0.543378 -2.318113 0.886621 18 16 0 1.861807 -0.315006 -0.741739 19 8 0 1.415936 1.052433 -0.588127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355190 0.000000 3 C 2.457563 1.461261 0.000000 4 C 2.848353 2.498792 1.464062 0.000000 5 C 2.432104 2.827178 2.505328 1.459467 0.000000 6 C 1.448730 2.438617 2.860253 2.456384 1.355194 7 H 1.089879 2.137950 3.458175 3.935806 3.392833 8 H 2.135100 1.089077 2.185012 3.472849 3.916173 9 H 3.435207 3.916986 3.477219 2.183422 1.090075 10 H 2.180606 3.397128 3.945104 3.456461 2.139044 11 O 6.094936 4.971073 3.983023 4.487483 5.819980 12 C 4.214264 3.761869 2.466493 1.367175 2.458551 13 H 4.855923 4.626262 3.452226 2.142876 2.718721 14 H 4.916059 4.214814 2.774764 2.166159 3.442698 15 C 3.700162 2.461440 1.375840 2.484743 3.782605 16 H 4.608045 3.456026 2.169614 2.800037 4.222655 17 H 4.051555 2.701844 2.149872 3.474111 4.654690 18 S 4.887898 3.912581 2.922660 3.258906 4.494972 19 O 4.820614 4.132207 2.974810 2.606886 3.729647 6 7 8 9 10 6 C 0.000000 7 H 2.179525 0.000000 8 H 3.438597 2.492644 0.000000 9 H 2.136418 4.305616 5.005947 0.000000 10 H 1.087734 2.463796 4.306034 2.497293 0.000000 11 O 6.484542 6.930917 5.029462 6.449667 7.529130 12 C 3.694486 5.300339 4.634231 2.665051 4.594022 13 H 4.057906 5.912740 5.567297 2.487141 4.787789 14 H 4.600532 5.999925 4.921983 3.702308 5.552625 15 C 4.235868 4.596685 2.662176 4.654126 5.319975 16 H 4.925394 5.564889 3.723560 4.921848 5.999988 17 H 4.878230 4.769547 2.444031 5.601367 5.935590 18 S 5.156959 5.764235 4.191174 5.131181 6.175766 19 O 4.668951 5.801618 4.737669 4.114396 5.613840 11 12 13 14 15 11 O 0.000000 12 C 4.188972 0.000000 13 H 4.885996 1.083235 0.000000 14 H 3.703611 1.082343 1.818946 0.000000 15 C 3.031820 2.901334 3.969919 2.683247 0.000000 16 H 2.830287 2.704349 3.732570 2.097772 1.083169 17 H 3.194538 3.982934 5.048362 3.714585 1.082390 18 S 1.425605 3.130134 3.823810 2.971704 2.404232 19 O 2.601342 2.106500 2.524689 2.204821 2.933203 16 17 18 19 16 H 0.000000 17 H 1.800392 0.000000 18 S 2.495390 2.898664 0.000000 19 O 2.853365 3.781114 1.446474 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 -2.737227 -1.155455 -0.465362 2 6 0 -1.555030 -1.557390 0.061324 3 6 0 -0.594605 -0.597461 0.601144 4 6 0 -0.890905 0.824753 0.419505 5 6 0 -2.207417 1.189076 -0.094409 6 6 0 -3.089519 0.249001 -0.512391 7 1 0 -3.450590 -1.869260 -0.876983 8 1 0 -1.288901 -2.611961 0.117387 9 1 0 -2.450993 2.251078 -0.127350 10 1 0 -4.080025 0.512778 -0.876376 11 8 0 3.323942 -0.620870 -0.112233 12 6 0 0.012950 1.786641 0.775856 13 1 0 -0.101147 2.816384 0.459610 14 1 0 0.832111 1.620666 1.463529 15 6 0 0.593955 -1.032417 1.140655 16 1 0 1.222548 -0.417125 1.772748 17 1 0 0.822852 -2.086554 1.229923 18 16 0 2.049825 -0.173120 -0.568843 19 8 0 1.489024 1.160048 -0.590134 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0568713 0.6690766 0.5732209 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.0853068668 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007130 -0.002252 0.001995 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201349949435E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9999 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 0.002462437 -0.001298329 -0.000479031 2 6 -0.002683846 0.000567750 -0.000809889 3 6 0.010350542 -0.003528443 0.001835347 4 6 -0.004125206 -0.001987340 0.013525478 5 6 0.000409337 -0.001008650 -0.007716378 6 6 0.000975906 0.002000631 0.001765872 7 1 -0.000362234 -0.000178153 0.000898782 8 1 0.000050002 0.000040909 0.000027573 9 1 0.000083144 -0.000002054 -0.000144488 10 1 0.000140178 0.000065747 -0.000296010 11 8 -0.001366660 0.000199613 0.000431641 12 6 -0.002339400 -0.000112687 -0.002594627 13 1 0.000263303 0.000489729 0.001774621 14 1 0.001283227 0.000580119 -0.001090922 15 6 -0.008659856 0.004638905 -0.003551176 16 1 -0.001174465 -0.000751436 0.001567478 17 1 0.000963802 0.001015028 -0.000726274 18 16 0.000965894 0.000035897 -0.002793071 19 8 0.002763896 -0.000767235 -0.001624926 ------------------------------------------------------------------- Cartesian Forces: Max 0.013525478 RMS 0.003160866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010466472 RMS 0.001736923 Search for a saddle point. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40975 0.00098 0.00831 0.01138 0.01237 Eigenvalues --- 0.01702 0.01820 0.02133 0.02596 0.02696 Eigenvalues --- 0.02833 0.03025 0.03072 0.03503 0.04732 Eigenvalues --- 0.06138 0.07164 0.07772 0.08987 0.09517 Eigenvalues --- 0.10920 0.11030 0.11108 0.11763 0.12541 Eigenvalues --- 0.13612 0.14646 0.15601 0.15837 0.16725 Eigenvalues --- 0.21241 0.23339 0.23915 0.24772 0.25296 Eigenvalues --- 0.25781 0.26380 0.26537 0.27726 0.28141 Eigenvalues --- 0.32435 0.36270 0.42418 0.43696 0.49500 Eigenvalues --- 0.51598 0.52693 0.53323 0.55905 0.69080 Eigenvalues --- 0.95606 Eigenvectors required to have negative eigenvalues: R16 A29 R19 A21 A23 1 -0.65429 -0.37001 0.27455 -0.26496 0.22056 A11 R7 D27 D30 A12 1 -0.17876 0.16223 -0.15685 -0.14610 0.13075 RFO step: Lambda0=1.066287180D-04 Lambda=-7.15460898D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08583195 RMS(Int)= 0.02114523 Iteration 2 RMS(Cart)= 0.04328614 RMS(Int)= 0.00425769 Iteration 3 RMS(Cart)= 0.00116340 RMS(Int)= 0.00422757 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00422756 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00422756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56094 -0.00201 0.00000 -0.02299 -0.02464 2.53630 R2 2.73770 0.00093 0.00000 0.01060 0.00936 2.74707 R3 2.05957 -0.00002 0.00000 0.00112 0.00112 2.06070 R4 2.76138 0.00064 0.00000 0.02051 0.02013 2.78152 R5 2.05806 -0.00003 0.00000 0.00211 0.00211 2.06017 R6 2.76668 -0.00126 0.00000 -0.01151 -0.01016 2.75652 R7 2.59996 -0.01047 0.00000 -0.10197 -0.10197 2.49799 R8 2.75799 0.00022 0.00000 0.01439 0.01579 2.77379 R9 2.58359 -0.00041 0.00000 0.02262 0.02262 2.60621 R10 2.56095 -0.00217 0.00000 -0.02215 -0.02177 2.53918 R11 2.05994 -0.00003 0.00000 0.00219 0.00219 2.06214 R12 2.05552 -0.00002 0.00000 -0.00011 -0.00011 2.05541 R13 2.69400 -0.00118 0.00000 -0.00336 -0.00336 2.69064 R14 2.04702 0.00016 0.00000 -0.00463 -0.00463 2.04239 R15 2.04533 0.00018 0.00000 0.00392 0.00392 2.04925 R16 3.98071 0.00451 0.00000 -0.00778 -0.00778 3.97293 R17 2.04689 -0.00013 0.00000 0.00755 0.00755 2.05445 R18 2.04542 -0.00085 0.00000 0.00230 0.00230 2.04772 R19 2.73344 -0.00010 0.00000 0.03986 0.03986 2.77330 A1 2.10863 0.00021 0.00000 0.00149 -0.00216 2.10646 A2 2.12177 -0.00015 0.00000 0.00297 0.00479 2.12655 A3 2.05274 -0.00005 0.00000 -0.00439 -0.00258 2.05016 A4 2.12010 -0.00012 0.00000 0.01998 0.01729 2.13740 A5 2.11808 0.00013 0.00000 -0.00241 -0.00114 2.11694 A6 2.04483 -0.00001 0.00000 -0.01725 -0.01598 2.02885 A7 2.04799 -0.00020 0.00000 -0.01400 -0.01348 2.03452 A8 2.10015 0.00129 0.00000 0.00424 0.00351 2.10366 A9 2.13009 -0.00106 0.00000 0.00849 0.00847 2.13856 A10 2.05866 0.00032 0.00000 0.01873 0.00023 2.05888 A11 2.11451 -0.00179 0.00000 0.03363 0.01041 2.12492 A12 2.10890 0.00160 0.00000 -0.03600 -0.05398 2.05491 A13 2.12068 -0.00006 0.00000 0.01116 0.01172 2.13240 A14 2.04362 0.00000 0.00000 -0.01118 -0.01151 2.03211 A15 2.11888 0.00006 0.00000 0.00002 -0.00046 2.11842 A16 2.09924 -0.00001 0.00000 -0.00622 -0.00788 2.09136 A17 2.05713 0.00004 0.00000 -0.00112 -0.00045 2.05668 A18 2.12670 -0.00003 0.00000 0.00775 0.00839 2.13509 A19 2.12126 0.00177 0.00000 0.03678 0.03533 2.15660 A20 2.16285 -0.00069 0.00000 -0.03763 -0.03818 2.12468 A21 1.65586 0.00002 0.00000 0.03290 0.03235 1.68820 A22 1.99433 -0.00109 0.00000 -0.00614 -0.00672 1.98760 A23 1.73884 -0.00135 0.00000 0.03285 0.03139 1.77024 A24 1.40611 0.00109 0.00000 -0.00900 -0.00825 1.39786 A25 2.15386 -0.00071 0.00000 0.00279 0.00165 2.15551 A26 2.12106 0.00100 0.00000 0.01992 0.01878 2.13985 A27 1.96316 -0.00046 0.00000 -0.05028 -0.05152 1.91164 A28 2.26620 0.00034 0.00000 -0.03046 -0.03046 2.23574 A29 2.13682 0.00306 0.00000 -0.05601 -0.05601 2.08082 D1 0.00135 0.00044 0.00000 0.04842 0.04726 0.04860 D2 3.12223 0.00020 0.00000 0.06744 0.06796 -3.09300 D3 3.13132 0.00056 0.00000 0.05532 0.05440 -3.09747 D4 -0.03098 0.00032 0.00000 0.07434 0.07510 0.04411 D5 0.06246 -0.00010 0.00000 -0.07025 -0.07116 -0.00870 D6 -3.06326 -0.00054 0.00000 -0.09887 -0.09772 3.12221 D7 -3.06796 -0.00022 0.00000 -0.07693 -0.07804 3.13719 D8 0.08951 -0.00066 0.00000 -0.10555 -0.10460 -0.01510 D9 -0.11423 0.00019 0.00000 0.10788 0.10939 -0.00484 D10 3.13198 -0.00010 0.00000 0.12072 0.12350 -3.02771 D11 3.04724 0.00042 0.00000 0.08949 0.08953 3.13676 D12 0.01026 0.00012 0.00000 0.10233 0.10363 0.11389 D13 0.16294 -0.00106 0.00000 -0.23713 -0.23655 -0.07362 D14 -3.02916 0.00192 0.00000 0.12936 0.13714 -2.89202 D15 -3.08519 -0.00061 0.00000 -0.25051 -0.25132 2.94667 D16 0.00590 0.00236 0.00000 0.11598 0.12237 0.12826 D17 -2.85992 0.00191 0.00000 0.15039 0.14944 -2.71048 D18 -0.06061 0.00122 0.00000 0.03953 0.03899 -0.02163 D19 0.39132 0.00154 0.00000 0.16523 0.16577 0.55709 D20 -3.09255 0.00086 0.00000 0.05437 0.05532 -3.03724 D21 -0.10695 0.00142 0.00000 0.22256 0.22343 0.11648 D22 3.03437 0.00118 0.00000 0.20024 0.19970 -3.04911 D23 3.08498 -0.00145 0.00000 -0.14480 -0.13698 2.94800 D24 -0.05689 -0.00169 0.00000 -0.16712 -0.16071 -0.21759 D25 2.91287 0.00037 0.00000 -0.02473 -0.02213 2.89074 D26 -0.33925 0.00021 0.00000 -0.10619 -0.10371 -0.44296 D27 1.09013 0.00154 0.00000 -0.09473 -0.09346 0.99667 D28 -0.28068 0.00339 0.00000 0.35394 0.35230 0.07163 D29 2.75038 0.00323 0.00000 0.27248 0.27073 3.02111 D30 -2.10342 0.00456 0.00000 0.28394 0.28098 -1.82244 D31 -0.00681 -0.00086 0.00000 -0.07064 -0.06845 -0.07526 D32 3.11827 -0.00041 0.00000 -0.04095 -0.04075 3.07752 D33 3.13507 -0.00061 0.00000 -0.04736 -0.04357 3.09150 D34 -0.02304 -0.00016 0.00000 -0.01767 -0.01586 -0.03890 D35 -1.02875 0.00239 0.00000 -0.03865 -0.03816 -1.06691 D36 3.10492 0.00084 0.00000 -0.09225 -0.09273 3.01219 D37 1.12874 0.00168 0.00000 -0.08143 -0.08144 1.04730 D38 -1.83367 0.00173 0.00000 0.11711 0.11711 -1.71655 Item Value Threshold Converged? Maximum Force 0.010466 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.329220 0.001800 NO RMS Displacement 0.097832 0.001200 NO Predicted change in Energy=-6.309169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971307 -0.921210 -0.493519 2 6 0 -1.834157 -1.475315 -0.044938 3 6 0 -0.756158 -0.681468 0.566830 4 6 0 -0.977915 0.757220 0.660487 5 6 0 -2.199554 1.305919 0.059624 6 6 0 -3.163830 0.518905 -0.446587 7 1 0 -3.780278 -1.523526 -0.908142 8 1 0 -1.660918 -2.549275 -0.116510 9 1 0 -2.297648 2.392723 0.064926 10 1 0 -4.095485 0.919880 -0.839374 11 8 0 3.041591 -0.808790 -0.358117 12 6 0 0.050281 1.633420 0.938209 13 1 0 -0.021180 2.702554 0.796998 14 1 0 0.935549 1.320440 1.480711 15 6 0 0.398499 -1.244500 0.878485 16 1 0 1.064867 -0.861234 1.647244 17 1 0 0.595723 -2.298250 0.720619 18 16 0 1.774290 -0.298592 -0.759276 19 8 0 1.285097 1.082264 -0.671599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342151 0.000000 3 C 2.467530 1.471916 0.000000 4 C 2.849994 2.492987 1.458688 0.000000 5 C 2.421088 2.807082 2.508058 1.467825 0.000000 6 C 1.453685 2.430282 2.874856 2.461835 1.343677 7 H 1.090473 2.129515 3.468416 3.938989 3.382457 8 H 2.123642 1.090195 2.185006 3.464553 3.896623 9 H 3.427510 3.897257 3.475450 2.184321 1.091235 10 H 2.184720 3.388464 3.961418 3.463421 2.133489 11 O 6.015474 4.931050 3.910836 4.432423 5.667108 12 C 4.207847 3.765889 2.479308 1.379146 2.437402 13 H 4.847716 4.631450 3.470558 2.172166 2.690655 14 H 4.917937 4.220796 2.775731 2.156694 3.442175 15 C 3.652739 2.427084 1.321879 2.439041 3.731628 16 H 4.569154 3.412465 2.125027 2.786762 4.227710 17 H 4.011742 2.677240 2.113106 3.437419 4.608744 18 S 4.793639 3.862103 2.882415 3.271865 4.363082 19 O 4.707717 4.082115 2.968363 2.646003 3.567563 6 7 8 9 10 6 C 0.000000 7 H 2.182789 0.000000 8 H 3.432409 2.484055 0.000000 9 H 2.126760 4.299077 4.986150 0.000000 10 H 1.087678 2.464613 4.299382 2.493841 0.000000 11 O 6.346484 6.881227 5.020085 6.239882 7.359196 12 C 3.672916 5.296084 4.640643 2.617620 4.566871 13 H 4.023814 5.907459 5.577181 2.411272 4.738734 14 H 4.600200 6.002815 4.926200 3.688875 5.554686 15 C 4.189941 4.553248 2.633182 4.600052 5.275554 16 H 4.916380 5.517613 3.659264 4.939481 5.998739 17 H 4.840762 4.733122 2.419964 5.550383 5.898929 18 S 5.015087 5.689978 4.156847 4.950067 5.995443 19 O 4.490095 5.701239 4.709056 3.885336 5.385646 11 12 13 14 15 11 O 0.000000 12 C 4.073425 0.000000 13 H 4.800458 1.080784 0.000000 14 H 3.514303 1.084419 1.814671 0.000000 15 C 2.950418 2.899525 3.970139 2.688869 0.000000 16 H 2.816321 2.784854 3.821387 2.191839 1.087166 17 H 3.060137 3.975284 5.039290 3.713238 1.083609 18 S 1.423828 3.096180 3.827868 2.888303 2.338762 19 O 2.599928 2.102385 2.547249 2.193479 2.933027 16 17 18 19 16 H 0.000000 17 H 1.773061 0.000000 18 S 2.571223 2.752770 0.000000 19 O 3.033598 3.720401 1.467569 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 -2.709901 -1.123017 -0.466897 2 6 0 -1.560675 -1.549027 0.080061 3 6 0 -0.569940 -0.625547 0.656399 4 6 0 -0.893286 0.795776 0.601098 5 6 0 -2.118990 1.196054 -0.100284 6 6 0 -3.001957 0.297464 -0.567587 7 1 0 -3.455085 -1.818405 -0.854541 8 1 0 -1.311548 -2.609623 0.120013 9 1 0 -2.290909 2.268634 -0.204258 10 1 0 -3.938682 0.591498 -1.035704 11 8 0 3.267876 -0.563984 -0.093282 12 6 0 0.058339 1.766160 0.835207 13 1 0 -0.078768 2.809404 0.588352 14 1 0 0.935629 1.570163 1.441764 15 6 0 0.603946 -1.071973 1.068783 16 1 0 1.204831 -0.571258 1.823867 17 1 0 0.879764 -2.118845 1.021962 18 16 0 1.989649 -0.186543 -0.594240 19 8 0 1.404021 1.157458 -0.661004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0258646 0.6932771 0.5958418 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 337.7593983131 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.008557 -0.002592 0.002648 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.202114718849E-02 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0001 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 -0.010235208 0.006260418 -0.002753997 2 6 0.010607761 -0.005626914 0.002459870 3 6 -0.054339357 0.023441766 -0.013577181 4 6 0.007895199 0.017985667 -0.015941804 5 6 0.005324868 0.004845218 0.010945390 6 6 -0.006713443 -0.007439994 -0.003711915 7 1 0.000008486 0.000141386 -0.000558694 8 1 -0.000369645 -0.000360667 0.001116724 9 1 -0.000288860 0.000207921 0.000501541 10 1 0.000324250 -0.000023641 -0.000955405 11 8 0.003171026 -0.001359968 0.001630221 12 6 -0.007470541 -0.013609095 0.006763804 13 1 -0.000357513 -0.000709926 -0.001972611 14 1 0.000517046 0.002642078 0.001320423 15 6 0.050709901 -0.027743522 0.019609768 16 1 0.003133871 0.002389724 -0.001381028 17 1 0.000563508 -0.002917230 -0.000141170 18 16 -0.007127222 0.014306028 -0.003980958 19 8 0.004645873 -0.012429249 0.000627024 ------------------------------------------------------------------- Cartesian Forces: Max 0.054339357 RMS 0.012863708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063830547 RMS 0.007571984 Search for a saddle point. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40204 -0.02296 0.00982 0.01122 0.01240 Eigenvalues --- 0.01689 0.02019 0.02133 0.02235 0.02709 Eigenvalues --- 0.02937 0.03025 0.03082 0.03481 0.04767 Eigenvalues --- 0.06239 0.07183 0.07460 0.09057 0.09539 Eigenvalues --- 0.10922 0.11031 0.11106 0.11958 0.12691 Eigenvalues --- 0.13585 0.14754 0.15615 0.15943 0.16833 Eigenvalues --- 0.21254 0.23826 0.24109 0.24773 0.25299 Eigenvalues --- 0.26148 0.26369 0.26541 0.27725 0.28140 Eigenvalues --- 0.32967 0.36130 0.42792 0.45910 0.50702 Eigenvalues --- 0.51515 0.53104 0.53326 0.59716 0.70165 Eigenvalues --- 0.95379 Eigenvectors required to have negative eigenvalues: R16 A29 R19 A21 A23 1 0.64752 0.37085 -0.27590 0.25524 -0.21641 R7 A11 D27 D30 A12 1 -0.19119 0.18280 0.15067 0.14313 -0.13295 RFO step: Lambda0=2.148622015D-05 Lambda=-2.59089110D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.12998336 RMS(Int)= 0.00792796 Iteration 2 RMS(Cart)= 0.01637334 RMS(Int)= 0.00108520 Iteration 3 RMS(Cart)= 0.00018877 RMS(Int)= 0.00107932 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00107932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53630 0.01155 0.00000 0.02718 0.02799 2.56429 R2 2.74707 -0.00134 0.00000 -0.00702 -0.00659 2.74048 R3 2.06070 0.00013 0.00000 -0.00018 -0.00018 2.06051 R4 2.78152 0.00008 0.00000 -0.02408 -0.02374 2.75778 R5 2.06017 0.00022 0.00000 -0.00073 -0.00073 2.05944 R6 2.75652 0.00540 0.00000 -0.01763 -0.01817 2.73835 R7 2.49799 0.06383 0.00000 0.17278 0.17278 2.67077 R8 2.77379 -0.00173 0.00000 -0.00461 -0.00528 2.76851 R9 2.60621 -0.01114 0.00000 -0.03331 -0.03331 2.57289 R10 2.53918 0.01023 0.00000 0.02600 0.02566 2.56484 R11 2.06214 0.00024 0.00000 -0.00079 -0.00079 2.06135 R12 2.05541 0.00006 0.00000 -0.00086 -0.00086 2.05455 R13 2.69064 0.00377 0.00000 0.00166 0.00166 2.69231 R14 2.04239 -0.00042 0.00000 0.00971 0.00971 2.05209 R15 2.04925 0.00032 0.00000 -0.01216 -0.01216 2.03710 R16 3.97293 0.00159 0.00000 -0.00350 -0.00350 3.96943 R17 2.05445 0.00179 0.00000 -0.01562 -0.01562 2.03882 R18 2.04772 0.00296 0.00000 -0.00269 -0.00269 2.04503 R19 2.77330 -0.01336 0.00000 -0.07863 -0.07863 2.69467 A1 2.10646 -0.00030 0.00000 -0.00274 -0.00307 2.10340 A2 2.12655 0.00035 0.00000 0.00265 0.00281 2.12936 A3 2.05016 -0.00006 0.00000 0.00011 0.00026 2.05042 A4 2.13740 -0.00113 0.00000 -0.01814 -0.01927 2.11812 A5 2.11694 0.00068 0.00000 0.01460 0.01428 2.13122 A6 2.02885 0.00045 0.00000 0.00354 0.00320 2.03205 A7 2.03452 0.00084 0.00000 0.02764 0.02494 2.05946 A8 2.10366 -0.00048 0.00000 0.02894 0.02944 2.13310 A9 2.13856 -0.00024 0.00000 -0.04948 -0.04921 2.08935 A10 2.05888 0.00109 0.00000 -0.01233 -0.01552 2.04337 A11 2.12492 -0.00285 0.00000 0.04212 0.04380 2.16872 A12 2.05491 0.00300 0.00000 -0.01772 -0.01706 2.03785 A13 2.13240 -0.00038 0.00000 -0.01111 -0.01340 2.11900 A14 2.03211 0.00023 0.00000 0.01042 0.01151 2.04362 A15 2.11842 0.00017 0.00000 0.00101 0.00212 2.12054 A16 2.09136 0.00011 0.00000 0.00282 0.00129 2.09265 A17 2.05668 -0.00019 0.00000 -0.00312 -0.00238 2.05431 A18 2.13509 0.00008 0.00000 0.00039 0.00113 2.13623 A19 2.15660 -0.00217 0.00000 -0.09252 -0.09352 2.06308 A20 2.12468 0.00272 0.00000 0.09491 0.09547 2.22015 A21 1.68820 0.00351 0.00000 -0.03239 -0.03459 1.65361 A22 1.98760 -0.00067 0.00000 -0.00021 0.00004 1.98765 A23 1.77024 -0.00386 0.00000 -0.02085 -0.02494 1.74529 A24 1.39786 0.00137 0.00000 0.07085 0.07073 1.46858 A25 2.15551 0.00094 0.00000 0.02827 0.02752 2.18303 A26 2.13985 0.00020 0.00000 -0.00306 -0.00381 2.13604 A27 1.91164 -0.00007 0.00000 -0.05636 -0.05720 1.85443 A28 2.23574 -0.00030 0.00000 0.03228 0.03228 2.26802 A29 2.08082 0.00735 0.00000 0.09798 0.09798 2.17880 D1 0.04860 -0.00082 0.00000 0.02899 0.02930 0.07791 D2 -3.09300 -0.00145 0.00000 0.09615 0.09595 -2.99705 D3 -3.09747 -0.00036 0.00000 0.03442 0.03486 -3.06261 D4 0.04411 -0.00100 0.00000 0.10157 0.10151 0.14562 D5 -0.00870 0.00012 0.00000 -0.02957 -0.02893 -0.03763 D6 3.12221 0.00030 0.00000 -0.01961 -0.01964 3.10257 D7 3.13719 -0.00032 0.00000 -0.03478 -0.03425 3.10294 D8 -0.01510 -0.00014 0.00000 -0.02481 -0.02496 -0.04005 D9 -0.00484 -0.00024 0.00000 0.06386 0.06406 0.05922 D10 -3.02771 -0.00132 0.00000 0.00220 -0.00016 -3.02786 D11 3.13676 0.00037 0.00000 -0.00012 0.00103 3.13779 D12 0.11389 -0.00071 0.00000 -0.06178 -0.06319 0.05070 D13 -0.07362 0.00168 0.00000 -0.15102 -0.15164 -0.22525 D14 -2.89202 -0.00324 0.00000 -0.18993 -0.19106 -3.08309 D15 2.94667 0.00277 0.00000 -0.08208 -0.08343 2.86325 D16 0.12826 -0.00215 0.00000 -0.12099 -0.12285 0.00541 D17 -2.71048 -0.00261 0.00000 0.16824 0.16775 -2.54273 D18 -0.02163 0.00039 0.00000 0.06654 0.06638 0.04475 D19 0.55709 -0.00383 0.00000 0.09702 0.09718 0.65428 D20 -3.03724 -0.00083 0.00000 -0.00468 -0.00419 -3.04143 D21 0.11648 -0.00246 0.00000 0.15772 0.15632 0.27280 D22 -3.04911 -0.00169 0.00000 0.17315 0.17260 -2.87652 D23 2.94800 0.00118 0.00000 0.20628 0.20425 -3.13094 D24 -0.21759 0.00195 0.00000 0.22171 0.22053 0.00293 D25 2.89074 0.00246 0.00000 0.00190 0.00355 2.89429 D26 -0.44296 0.00159 0.00000 0.01678 0.01661 -0.42636 D27 0.99667 0.00544 0.00000 0.08397 0.08219 1.07886 D28 0.07163 -0.00212 0.00000 -0.03784 -0.03599 0.03564 D29 3.02111 -0.00299 0.00000 -0.02297 -0.02293 2.99818 D30 -1.82244 0.00086 0.00000 0.04422 0.04265 -1.77979 D31 -0.07526 0.00154 0.00000 -0.06657 -0.06692 -0.14218 D32 3.07752 0.00135 0.00000 -0.07697 -0.07665 3.00087 D33 3.09150 0.00072 0.00000 -0.08286 -0.08403 3.00747 D34 -0.03890 0.00054 0.00000 -0.09327 -0.09375 -0.13266 D35 -1.06691 -0.00050 0.00000 0.06008 0.06087 -1.00604 D36 3.01219 0.00176 0.00000 0.17540 0.17492 -3.09607 D37 1.04730 0.00184 0.00000 0.16306 0.16274 1.21003 D38 -1.71655 0.00124 0.00000 -0.12802 -0.12802 -1.84457 Item Value Threshold Converged? Maximum Force 0.063831 0.000450 NO RMS Force 0.007572 0.000300 NO Maximum Displacement 0.509534 0.001800 NO RMS Displacement 0.132982 0.001200 NO Predicted change in Energy=-1.568140D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.036595 -0.913871 -0.434996 2 6 0 -1.898017 -1.501452 0.011932 3 6 0 -0.789339 -0.709425 0.534652 4 6 0 -0.965818 0.725421 0.634048 5 6 0 -2.118629 1.305147 -0.059683 6 6 0 -3.145233 0.531032 -0.494389 7 1 0 -3.898707 -1.497045 -0.759940 8 1 0 -1.736383 -2.577112 -0.055208 9 1 0 -2.118981 2.386282 -0.204708 10 1 0 -4.063912 0.952796 -0.894632 11 8 0 3.113128 -0.718667 -0.608639 12 6 0 0.003792 1.590568 1.040382 13 1 0 -0.146065 2.650891 0.860156 14 1 0 0.854126 1.369942 1.665130 15 6 0 0.453425 -1.287830 0.878783 16 1 0 1.085428 -0.962143 1.690277 17 1 0 0.662673 -2.339865 0.735399 18 16 0 1.817349 -0.168026 -0.826678 19 8 0 1.315224 1.134521 -0.535815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356965 0.000000 3 C 2.456048 1.459352 0.000000 4 C 2.849255 2.492988 1.449072 0.000000 5 C 2.430548 2.816167 2.485708 1.465033 0.000000 6 C 1.450198 2.437806 2.854451 2.461912 1.357254 7 H 1.090375 2.144427 3.458971 3.935022 3.392833 8 H 2.145031 1.089806 2.175565 3.460574 3.901034 9 H 3.433083 3.900030 3.449348 2.189008 1.090818 10 H 2.179700 3.396512 3.940641 3.462189 2.146023 11 O 6.155270 5.109740 4.066504 4.501940 5.636352 12 C 4.206294 3.772954 2.484912 1.361517 2.407547 13 H 4.768659 4.585932 3.436783 2.104888 2.558934 14 H 4.976348 4.307234 2.881446 2.188774 3.437507 15 C 3.747812 2.515223 1.413309 2.475343 3.770903 16 H 4.637907 3.465349 2.216774 2.858513 4.297551 17 H 4.133747 2.789888 2.192482 3.472497 4.653377 18 S 4.926507 4.035497 2.990177 3.267719 4.272054 19 O 4.810863 4.192052 2.995868 2.595976 3.470902 6 7 8 9 10 6 C 0.000000 7 H 2.179756 0.000000 8 H 3.440683 2.517705 0.000000 9 H 2.139874 4.307659 4.980362 0.000000 10 H 1.087221 2.459096 4.310716 2.512694 0.000000 11 O 6.382937 7.056529 5.222822 6.097445 7.374651 12 C 3.659850 5.291882 4.647374 2.586422 4.549423 13 H 3.914537 5.823436 5.540670 2.257510 4.616528 14 H 4.621922 6.057227 5.024892 3.656310 5.559990 15 C 4.259600 4.655130 2.707369 4.614143 5.345253 16 H 4.990073 5.579542 3.690184 5.007110 6.071609 17 H 4.924894 4.873661 2.537088 5.563979 5.986587 18 S 5.022581 5.868905 4.362096 4.733501 5.987494 19 O 4.501288 5.844694 4.829028 3.670191 5.394152 11 12 13 14 15 11 O 0.000000 12 C 4.209490 0.000000 13 H 4.912598 1.085921 0.000000 14 H 3.825624 1.077986 1.813614 0.000000 15 C 3.100063 2.917783 3.984125 2.800474 0.000000 16 H 3.075039 2.847566 3.906365 2.343662 1.078899 17 H 3.231014 3.996929 5.057398 3.829324 1.082184 18 S 1.424707 3.141266 3.827101 3.082572 2.454149 19 O 2.583035 2.100531 2.526555 2.261015 2.934547 16 17 18 19 16 H 0.000000 17 H 1.728767 0.000000 18 S 2.738868 2.913803 0.000000 19 O 3.066642 3.756749 1.425959 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 -2.814960 -1.043733 -0.471231 2 6 0 -1.688596 -1.549414 0.091747 3 6 0 -0.646222 -0.676044 0.621267 4 6 0 -0.879914 0.753864 0.597644 5 6 0 -2.003701 1.232624 -0.211190 6 6 0 -2.970755 0.387036 -0.649285 7 1 0 -3.632126 -1.684162 -0.804412 8 1 0 -1.484648 -2.619628 0.118669 9 1 0 -2.032849 2.298921 -0.439321 10 1 0 -3.875068 0.739935 -1.138907 11 8 0 3.321766 -0.612597 -0.266142 12 6 0 0.028965 1.685709 0.996811 13 1 0 -0.146167 2.722561 0.725717 14 1 0 0.842968 1.547285 1.689841 15 6 0 0.590571 -1.176065 1.087916 16 1 0 1.154944 -0.765021 1.910441 17 1 0 0.846251 -2.226529 1.040190 18 16 0 2.024673 -0.132930 -0.608572 19 8 0 1.458185 1.166306 -0.452250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9892491 0.6732924 0.5840712 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 335.8912013891 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999681 -0.023221 0.003777 0.009194 Ang= -2.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.569998445678E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0002 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 0.001355028 -0.000628804 0.004068006 2 6 0.005612130 0.000845484 -0.008780672 3 6 0.041841586 -0.020478782 0.020672178 4 6 -0.001511510 0.002429020 -0.016358918 5 6 -0.010338792 -0.004065555 0.001827655 6 6 0.002824113 0.001067929 0.002600672 7 1 0.001283393 -0.000314236 -0.000951046 8 1 -0.002549662 0.000042263 0.003161475 9 1 -0.001941598 -0.000064783 0.002229532 10 1 0.001485519 0.000510829 -0.002180586 11 8 -0.001258181 -0.001210521 0.000555060 12 6 0.000987782 0.005189144 0.005664071 13 1 0.005025555 0.002714778 0.001181180 14 1 0.000227093 -0.002834285 -0.000128103 15 6 -0.039087081 0.005875137 -0.006583551 16 1 0.001264722 0.010480988 -0.006927664 17 1 -0.003801433 0.000948124 -0.004884591 18 16 0.003396845 -0.017811682 0.002826958 19 8 -0.004815510 0.017304953 0.002008343 ------------------------------------------------------------------- Cartesian Forces: Max 0.041841586 RMS 0.010045798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.048162156 RMS 0.007832227 Search for a saddle point. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40105 -0.00018 0.00979 0.01210 0.01287 Eigenvalues --- 0.01670 0.02018 0.02109 0.02444 0.02712 Eigenvalues --- 0.02940 0.03029 0.03091 0.03487 0.04746 Eigenvalues --- 0.06301 0.07338 0.08166 0.08997 0.09532 Eigenvalues --- 0.10919 0.11008 0.11106 0.12014 0.12717 Eigenvalues --- 0.13923 0.14865 0.15686 0.15945 0.16899 Eigenvalues --- 0.21865 0.23846 0.24251 0.24775 0.25347 Eigenvalues --- 0.26163 0.26366 0.26546 0.27751 0.28137 Eigenvalues --- 0.33168 0.36744 0.42827 0.46818 0.50854 Eigenvalues --- 0.51540 0.53239 0.53292 0.63175 0.71167 Eigenvalues --- 0.96296 Eigenvectors required to have negative eigenvalues: R16 A29 R19 A21 R7 1 0.64809 0.35733 -0.26681 0.25746 -0.20978 A23 A11 D27 D30 A12 1 -0.20962 0.17481 0.15088 0.14317 -0.12869 RFO step: Lambda0=1.228214900D-03 Lambda=-1.55140093D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.13664447 RMS(Int)= 0.01705709 Iteration 2 RMS(Cart)= 0.02945148 RMS(Int)= 0.00258675 Iteration 3 RMS(Cart)= 0.00082157 RMS(Int)= 0.00255521 Iteration 4 RMS(Cart)= 0.00000206 RMS(Int)= 0.00255520 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00255520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56429 -0.00322 0.00000 0.00287 0.00125 2.56554 R2 2.74048 0.00078 0.00000 -0.00408 -0.00507 2.73541 R3 2.06051 -0.00056 0.00000 -0.00154 -0.00154 2.05897 R4 2.75778 -0.00369 0.00000 -0.00436 -0.00466 2.75312 R5 2.05944 -0.00061 0.00000 -0.00244 -0.00244 2.05700 R6 2.73835 0.00325 0.00000 0.03111 0.03250 2.77085 R7 2.67077 -0.04816 0.00000 -0.10918 -0.10918 2.56159 R8 2.76851 0.00263 0.00000 -0.01045 -0.00951 2.75900 R9 2.57289 0.00828 0.00000 0.01495 0.01495 2.58785 R10 2.56484 -0.00396 0.00000 -0.00237 -0.00190 2.56294 R11 2.06135 -0.00036 0.00000 -0.00164 -0.00164 2.05971 R12 2.05455 -0.00025 0.00000 0.00087 0.00087 2.05542 R13 2.69231 -0.00059 0.00000 0.00827 0.00827 2.70057 R14 2.05209 0.00176 0.00000 0.00997 0.00997 2.06206 R15 2.03710 0.00068 0.00000 -0.00128 -0.00128 2.03582 R16 3.96943 -0.00534 0.00000 0.17859 0.17859 4.14802 R17 2.03882 -0.00131 0.00000 0.00856 0.00856 2.04739 R18 2.04503 -0.00101 0.00000 -0.00029 -0.00029 2.04474 R19 2.69467 0.01744 0.00000 0.03705 0.03705 2.73173 A1 2.10340 0.00135 0.00000 0.00192 0.00042 2.10382 A2 2.12936 -0.00140 0.00000 -0.00908 -0.00834 2.12102 A3 2.05042 0.00006 0.00000 0.00715 0.00789 2.05831 A4 2.11812 -0.00119 0.00000 -0.00392 -0.00427 2.11385 A5 2.13122 -0.00049 0.00000 -0.01112 -0.01120 2.12002 A6 2.03205 0.00176 0.00000 0.01649 0.01656 2.04861 A7 2.05946 0.00150 0.00000 -0.00720 -0.00554 2.05392 A8 2.13310 -0.00267 0.00000 -0.02577 -0.02833 2.10477 A9 2.08935 0.00100 0.00000 0.03741 0.03448 2.12384 A10 2.04337 -0.00132 0.00000 0.00341 -0.00047 2.04290 A11 2.16872 -0.01630 0.00000 -0.03882 -0.04904 2.11968 A12 2.03785 0.01810 0.00000 0.09121 0.08185 2.11970 A13 2.11900 -0.00149 0.00000 -0.01273 -0.01228 2.10672 A14 2.04362 0.00146 0.00000 0.01150 0.00928 2.05291 A15 2.12054 0.00003 0.00000 0.00186 0.00008 2.12061 A16 2.09265 0.00126 0.00000 0.00699 0.00764 2.10029 A17 2.05431 0.00008 0.00000 0.00461 0.00425 2.05856 A18 2.13623 -0.00133 0.00000 -0.01161 -0.01198 2.12425 A19 2.06308 0.00897 0.00000 0.01704 0.01656 2.07964 A20 2.22015 -0.00658 0.00000 0.02830 0.02771 2.24786 A21 1.65361 -0.01289 0.00000 0.00832 0.00855 1.66216 A22 1.98765 -0.00160 0.00000 -0.03573 -0.03666 1.95098 A23 1.74529 0.01024 0.00000 -0.02518 -0.02511 1.72019 A24 1.46858 -0.00176 0.00000 -0.04166 -0.04138 1.42720 A25 2.18303 -0.00268 0.00000 -0.04205 -0.04357 2.13946 A26 2.13604 -0.00297 0.00000 -0.01502 -0.01655 2.11948 A27 1.85443 0.00854 0.00000 0.11046 0.10883 1.96326 A28 2.26802 0.00326 0.00000 0.00066 0.00066 2.26868 A29 2.17880 -0.02604 0.00000 -0.07016 -0.07016 2.10863 D1 0.07791 0.00083 0.00000 0.06481 0.06470 0.14261 D2 -2.99705 -0.00058 0.00000 0.03726 0.03916 -2.95789 D3 -3.06261 -0.00037 0.00000 0.07356 0.07274 -2.98987 D4 0.14562 -0.00177 0.00000 0.04601 0.04720 0.19282 D5 -0.03763 -0.00061 0.00000 -0.01314 -0.01417 -0.05180 D6 3.10257 -0.00143 0.00000 -0.02668 -0.02651 3.07606 D7 3.10294 0.00053 0.00000 -0.02151 -0.02193 3.08101 D8 -0.04005 -0.00029 0.00000 -0.03505 -0.03427 -0.07432 D9 0.05922 -0.00076 0.00000 -0.05523 -0.05349 0.00573 D10 -3.02786 0.00289 0.00000 -0.15104 -0.14648 3.10884 D11 3.13779 0.00049 0.00000 -0.03013 -0.02994 3.10785 D12 0.05070 0.00414 0.00000 -0.12594 -0.12293 -0.07222 D13 -0.22525 0.00072 0.00000 -0.00592 -0.00730 -0.23255 D14 -3.08309 -0.00440 0.00000 -0.25392 -0.24598 2.95411 D15 2.86325 -0.00295 0.00000 0.08540 0.08472 2.94797 D16 0.00541 -0.00807 0.00000 -0.16260 -0.15396 -0.14855 D17 -2.54273 -0.00983 0.00000 -0.04844 -0.04896 -2.59169 D18 0.04475 -0.00056 0.00000 0.10932 0.10929 0.15404 D19 0.65428 -0.00614 0.00000 -0.14445 -0.14442 0.50986 D20 -3.04143 0.00313 0.00000 0.01331 0.01383 -3.02760 D21 0.27280 -0.00094 0.00000 0.05614 0.05597 0.32877 D22 -2.87652 -0.00113 0.00000 0.14673 0.14484 -2.73168 D23 -3.13094 -0.00165 0.00000 0.26487 0.27304 -2.85790 D24 0.00293 -0.00184 0.00000 0.35547 0.36191 0.36484 D25 2.89429 -0.00452 0.00000 0.02655 0.02727 2.92156 D26 -0.42636 0.00123 0.00000 0.09225 0.09315 -0.33321 D27 1.07886 -0.01093 0.00000 0.04715 0.04778 1.12664 D28 0.03564 -0.00677 0.00000 -0.20783 -0.20861 -0.17297 D29 2.99818 -0.00103 0.00000 -0.14213 -0.14273 2.85545 D30 -1.77979 -0.01319 0.00000 -0.18723 -0.18810 -1.96789 D31 -0.14218 0.00046 0.00000 -0.04852 -0.04780 -0.18998 D32 3.00087 0.00132 0.00000 -0.03434 -0.03500 2.96587 D33 3.00747 0.00066 0.00000 -0.14315 -0.14019 2.86728 D34 -0.13266 0.00152 0.00000 -0.12897 -0.12740 -0.26005 D35 -1.00604 0.00542 0.00000 0.12606 0.12596 -0.88008 D36 -3.09607 -0.00264 0.00000 0.11129 0.11173 -2.98434 D37 1.21003 -0.00039 0.00000 0.15286 0.15252 1.36255 D38 -1.84457 0.00256 0.00000 -0.11263 -0.11263 -1.95720 Item Value Threshold Converged? Maximum Force 0.048162 0.000450 NO RMS Force 0.007832 0.000300 NO Maximum Displacement 0.468747 0.001800 NO RMS Displacement 0.145865 0.001200 NO Predicted change in Energy=-8.806951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.068874 -0.932571 -0.345248 2 6 0 -1.875002 -1.495406 -0.027386 3 6 0 -0.748049 -0.678213 0.402374 4 6 0 -0.950814 0.771534 0.486476 5 6 0 -2.151852 1.311639 -0.143916 6 6 0 -3.203228 0.505893 -0.435120 7 1 0 -3.953648 -1.540461 -0.531769 8 1 0 -1.709769 -2.567389 -0.119138 9 1 0 -2.139407 2.360761 -0.439180 10 1 0 -4.161854 0.909428 -0.753315 11 8 0 3.121344 -0.894944 -0.464560 12 6 0 -0.027546 1.588723 1.082394 13 1 0 -0.106785 2.668473 0.946114 14 1 0 0.755805 1.329616 1.775081 15 6 0 0.427672 -1.254289 0.753497 16 1 0 1.083979 -0.830230 1.504003 17 1 0 0.609749 -2.308687 0.592621 18 16 0 1.922471 -0.163838 -0.730010 19 8 0 1.563274 1.191123 -0.376847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357627 0.000000 3 C 2.451503 1.456887 0.000000 4 C 2.842871 2.501438 1.466271 0.000000 5 C 2.432682 2.823070 2.495717 1.460000 0.000000 6 C 1.447518 2.436315 2.851562 2.448116 1.356251 7 H 1.089562 2.139440 3.448472 3.924176 3.395787 8 H 2.137972 1.088517 2.183087 3.477239 3.904217 9 H 3.423268 3.887094 3.446658 2.189802 1.089951 10 H 2.180386 3.397041 3.938310 3.444833 2.138515 11 O 6.191482 5.051252 3.971240 4.501565 5.725243 12 C 4.200567 3.762520 2.473975 1.369431 2.468459 13 H 4.838295 4.627329 3.450678 2.126506 2.685417 14 H 4.923561 4.260373 2.859594 2.210092 3.483869 15 C 3.679209 2.443404 1.355534 2.464849 3.747436 16 H 4.547130 3.397525 2.143134 2.782336 4.215904 17 H 4.038015 2.686973 2.130318 3.454618 4.612557 18 S 5.064831 4.085040 2.945938 3.257381 4.372716 19 O 5.095868 4.377362 3.073079 2.691101 3.724372 6 7 8 9 10 6 C 0.000000 7 H 2.181751 0.000000 8 H 3.431520 2.501967 0.000000 9 H 2.138286 4.303438 4.957185 0.000000 10 H 1.087682 2.468682 4.301530 2.509051 0.000000 11 O 6.477918 7.104697 5.124065 6.186740 7.508935 12 C 3.682434 5.273670 4.641856 2.714992 4.574251 13 H 4.021506 5.890468 5.578402 2.478967 4.735597 14 H 4.608411 5.978114 4.985356 3.787937 5.545513 15 C 4.206482 4.574907 2.656009 4.591400 5.293005 16 H 4.891377 5.479643 3.668424 4.934430 5.969980 17 H 4.849423 4.762249 2.440019 5.515996 5.910669 18 S 5.177672 6.038474 4.398112 4.791350 6.178305 19 O 4.815857 6.158083 4.990555 3.883528 5.744404 11 12 13 14 15 11 O 0.000000 12 C 4.298509 0.000000 13 H 5.010864 1.091197 0.000000 14 H 3.944671 1.077308 1.795491 0.000000 15 C 2.978029 2.897950 3.963686 2.797833 0.000000 16 H 2.833775 2.695289 3.737658 2.201390 1.083431 17 H 3.069920 3.979426 5.040883 3.828419 1.082030 18 S 1.429082 3.187295 3.866427 3.141178 2.371561 19 O 2.605177 2.195035 2.592660 2.302603 2.923577 16 17 18 19 16 H 0.000000 17 H 1.800373 0.000000 18 S 2.477491 2.841297 0.000000 19 O 2.802354 3.754696 1.445568 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 -2.889006 -1.069585 -0.322867 2 6 0 -1.690068 -1.545765 0.100157 3 6 0 -0.617461 -0.641854 0.493831 4 6 0 -0.880830 0.798884 0.424105 5 6 0 -2.071422 1.221542 -0.307641 6 6 0 -3.075518 0.345892 -0.561500 7 1 0 -3.739489 -1.730975 -0.485310 8 1 0 -1.478670 -2.613314 0.122977 9 1 0 -2.086489 2.236235 -0.705339 10 1 0 -4.033364 0.673960 -0.958934 11 8 0 3.293744 -0.772824 -0.181497 12 6 0 -0.019292 1.710149 0.974278 13 1 0 -0.134507 2.766849 0.727661 14 1 0 0.740424 1.554680 1.722110 15 6 0 0.562327 -1.128736 0.950469 16 1 0 1.165649 -0.604882 1.682180 17 1 0 0.793075 -2.184833 0.903536 18 16 0 2.080743 -0.124430 -0.569426 19 8 0 1.652393 1.241573 -0.368885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0586230 0.6585184 0.5601152 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 335.1399453567 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009597 0.001864 0.002453 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.249357177211E-02 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0001 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 0.002724068 -0.004317003 0.006225255 2 6 -0.005869901 0.001070530 -0.013251235 3 6 -0.009311788 0.005510211 0.008121290 4 6 0.011620033 0.001700715 0.006971231 5 6 -0.000508865 -0.002257433 -0.007142972 6 6 0.001190102 0.004843526 0.001746505 7 1 0.000555935 0.000024480 -0.002656894 8 1 -0.001266453 -0.000704778 0.003845979 9 1 -0.002427837 0.001800877 0.006957949 10 1 0.000762673 -0.000163258 -0.002885177 11 8 -0.003498438 0.002169338 -0.000395170 12 6 -0.012735264 0.005826376 -0.009304682 13 1 0.001129375 -0.001201399 0.002031232 14 1 0.000003516 -0.005589565 -0.002852027 15 6 0.007428134 -0.006652384 0.005323536 16 1 0.003165990 0.000609505 -0.000770497 17 1 0.001167544 -0.001200126 0.001042317 18 16 0.004613565 0.002079032 -0.002057643 19 8 0.001257611 -0.003548644 -0.000948997 ------------------------------------------------------------------- Cartesian Forces: Max 0.013251235 RMS 0.004874204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014728978 RMS 0.003437066 Search for a saddle point. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40055 0.00541 0.01109 0.01181 0.01279 Eigenvalues --- 0.01654 0.01967 0.02094 0.02472 0.02708 Eigenvalues --- 0.02925 0.03042 0.03138 0.03489 0.04756 Eigenvalues --- 0.06439 0.07328 0.08334 0.09002 0.09555 Eigenvalues --- 0.10920 0.11022 0.11085 0.12011 0.12673 Eigenvalues --- 0.13862 0.14793 0.15559 0.15958 0.17064 Eigenvalues --- 0.21906 0.23842 0.24243 0.24779 0.25342 Eigenvalues --- 0.26167 0.26373 0.26546 0.27740 0.28130 Eigenvalues --- 0.33110 0.36731 0.42819 0.46808 0.50889 Eigenvalues --- 0.51520 0.53107 0.53277 0.64053 0.71588 Eigenvalues --- 0.96762 Eigenvectors required to have negative eigenvalues: R16 A29 R19 A21 R7 1 0.65482 0.35442 -0.26515 0.25296 -0.21234 A23 A11 D27 D30 A12 1 -0.21017 0.17603 0.15552 0.13251 -0.13231 RFO step: Lambda0=3.355693328D-04 Lambda=-7.55570688D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08483914 RMS(Int)= 0.00290525 Iteration 2 RMS(Cart)= 0.00384323 RMS(Int)= 0.00049300 Iteration 3 RMS(Cart)= 0.00000561 RMS(Int)= 0.00049298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56554 -0.00366 0.00000 -0.01130 -0.01075 2.55479 R2 2.73541 0.00259 0.00000 0.00730 0.00760 2.74302 R3 2.05897 -0.00001 0.00000 0.00045 0.00045 2.05942 R4 2.75312 0.00629 0.00000 0.01084 0.01109 2.76421 R5 2.05700 0.00018 0.00000 0.00094 0.00094 2.05794 R6 2.77085 0.00243 0.00000 -0.00584 -0.00615 2.76470 R7 2.56159 0.01473 0.00000 0.02991 0.02991 2.59149 R8 2.75900 0.00110 0.00000 0.00703 0.00650 2.76550 R9 2.58785 -0.01227 0.00000 -0.00928 -0.00928 2.57857 R10 2.56294 -0.00329 0.00000 -0.00770 -0.00793 2.55501 R11 2.05971 -0.00018 0.00000 0.00001 0.00001 2.05972 R12 2.05542 0.00011 0.00000 0.00007 0.00007 2.05549 R13 2.70057 -0.00412 0.00000 -0.00812 -0.00812 2.69245 R14 2.06206 -0.00152 0.00000 -0.01317 -0.01317 2.04889 R15 2.03582 -0.00049 0.00000 0.00950 0.00950 2.04531 R16 4.14802 0.00385 0.00000 -0.10684 -0.10684 4.04118 R17 2.04739 0.00162 0.00000 0.00200 0.00200 2.04939 R18 2.04474 0.00121 0.00000 0.00186 0.00186 2.04660 R19 2.73173 -0.00311 0.00000 0.00298 0.00298 2.73471 A1 2.10382 0.00094 0.00000 0.00454 0.00421 2.10803 A2 2.12102 -0.00030 0.00000 0.00231 0.00241 2.12343 A3 2.05831 -0.00064 0.00000 -0.00672 -0.00662 2.05170 A4 2.11385 0.00095 0.00000 0.00545 0.00484 2.11869 A5 2.12002 -0.00050 0.00000 0.00338 0.00328 2.12331 A6 2.04861 -0.00038 0.00000 -0.00734 -0.00743 2.04118 A7 2.05392 -0.00322 0.00000 0.00026 -0.00176 2.05216 A8 2.10477 0.00106 0.00000 0.00738 0.00720 2.11197 A9 2.12384 0.00219 0.00000 -0.00513 -0.00530 2.11854 A10 2.04290 0.00138 0.00000 0.01452 0.01249 2.05539 A11 2.11968 0.00299 0.00000 0.00746 0.00847 2.12815 A12 2.11970 -0.00434 0.00000 -0.02181 -0.02081 2.09889 A13 2.10672 0.00105 0.00000 0.01212 0.00994 2.11666 A14 2.05291 -0.00106 0.00000 -0.01049 -0.00981 2.04310 A15 2.12061 0.00010 0.00000 0.00146 0.00214 2.12276 A16 2.10029 -0.00025 0.00000 0.00054 -0.00057 2.09973 A17 2.05856 0.00004 0.00000 -0.00439 -0.00385 2.05471 A18 2.12425 0.00020 0.00000 0.00375 0.00430 2.12854 A19 2.07964 0.00483 0.00000 0.05636 0.05632 2.13597 A20 2.24786 -0.00679 0.00000 -0.08029 -0.08035 2.16751 A21 1.66216 0.00391 0.00000 -0.01335 -0.01391 1.64824 A22 1.95098 0.00189 0.00000 0.02292 0.02294 1.97393 A23 1.72019 -0.00499 0.00000 0.02390 0.02362 1.74380 A24 1.42720 0.00004 0.00000 -0.00922 -0.00997 1.41723 A25 2.13946 0.00166 0.00000 0.01096 0.01085 2.15031 A26 2.11948 0.00100 0.00000 0.00416 0.00405 2.12353 A27 1.96326 -0.00190 0.00000 -0.00656 -0.00668 1.95658 A28 2.26868 -0.00056 0.00000 -0.00091 -0.00091 2.26777 A29 2.10863 0.01008 0.00000 0.02212 0.02212 2.13075 D1 0.14261 -0.00036 0.00000 -0.03759 -0.03749 0.10512 D2 -2.95789 -0.00244 0.00000 -0.08153 -0.08155 -3.03944 D3 -2.98987 -0.00084 0.00000 -0.05460 -0.05457 -3.04444 D4 0.19282 -0.00292 0.00000 -0.09855 -0.09863 0.09419 D5 -0.05180 0.00033 0.00000 0.01907 0.01909 -0.03271 D6 3.07606 -0.00022 0.00000 0.01168 0.01168 3.08774 D7 3.08101 0.00079 0.00000 0.03553 0.03552 3.11653 D8 -0.07432 0.00025 0.00000 0.02814 0.02811 -0.04621 D9 0.00573 -0.00155 0.00000 -0.03303 -0.03306 -0.02733 D10 3.10884 -0.00050 0.00000 0.03942 0.03962 -3.13473 D11 3.10785 0.00045 0.00000 0.00941 0.00924 3.11709 D12 -0.07222 0.00149 0.00000 0.08186 0.08192 0.00970 D13 -0.23255 0.00333 0.00000 0.11744 0.11734 -0.11521 D14 2.95411 0.00286 0.00000 0.11398 0.11373 3.06785 D15 2.94797 0.00230 0.00000 0.04386 0.04408 2.99205 D16 -0.14855 0.00183 0.00000 0.04039 0.04047 -0.10808 D17 -2.59169 -0.00280 0.00000 -0.11185 -0.11187 -2.70356 D18 0.15404 -0.00086 0.00000 -0.08660 -0.08659 0.06745 D19 0.50986 -0.00183 0.00000 -0.03631 -0.03632 0.47354 D20 -3.02760 0.00011 0.00000 -0.01106 -0.01104 -3.03864 D21 0.32877 -0.00300 0.00000 -0.13854 -0.13881 0.18996 D22 -2.73168 -0.00421 0.00000 -0.18117 -0.18121 -2.91289 D23 -2.85790 -0.00232 0.00000 -0.13426 -0.13447 -2.99237 D24 0.36484 -0.00353 0.00000 -0.17690 -0.17687 0.18797 D25 2.92156 0.00338 0.00000 0.04155 0.04166 2.96322 D26 -0.33321 0.00266 0.00000 0.03183 0.03151 -0.30170 D27 1.12664 0.00581 0.00000 0.00913 0.00931 1.13595 D28 -0.17297 0.00272 0.00000 0.03695 0.03708 -0.13589 D29 2.85545 0.00201 0.00000 0.02723 0.02692 2.88237 D30 -1.96789 0.00516 0.00000 0.00453 0.00473 -1.96317 D31 -0.18998 0.00145 0.00000 0.07208 0.07199 -0.11799 D32 2.96587 0.00202 0.00000 0.07982 0.07979 3.04566 D33 2.86728 0.00265 0.00000 0.11585 0.11580 2.98308 D34 -0.26005 0.00322 0.00000 0.12359 0.12360 -0.13645 D35 -0.88008 0.00484 0.00000 -0.02929 -0.02937 -0.90946 D36 -2.98434 -0.00005 0.00000 -0.08895 -0.08894 -3.07328 D37 1.36255 -0.00246 0.00000 -0.10894 -0.10885 1.25370 D38 -1.95720 0.00065 0.00000 0.01074 0.01074 -1.94645 Item Value Threshold Converged? Maximum Force 0.014729 0.000450 NO RMS Force 0.003437 0.000300 NO Maximum Displacement 0.367625 0.001800 NO RMS Displacement 0.084917 0.001200 NO Predicted change in Energy=-4.657526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.034364 -0.932392 -0.412025 2 6 0 -1.864081 -1.493127 -0.032885 3 6 0 -0.756192 -0.679601 0.467525 4 6 0 -0.946213 0.770372 0.510959 5 6 0 -2.167053 1.316063 -0.083533 6 6 0 -3.186449 0.510444 -0.457511 7 1 0 -3.892442 -1.539096 -0.700600 8 1 0 -1.703127 -2.569021 -0.082905 9 1 0 -2.201407 2.393500 -0.244641 10 1 0 -4.132145 0.908492 -0.818544 11 8 0 3.077723 -0.877412 -0.537391 12 6 0 -0.005829 1.606031 1.039418 13 1 0 -0.060624 2.683566 0.932336 14 1 0 0.796725 1.284303 1.690448 15 6 0 0.430366 -1.255906 0.842460 16 1 0 1.110199 -0.804636 1.556817 17 1 0 0.609367 -2.317437 0.724024 18 16 0 1.848403 -0.195484 -0.769252 19 8 0 1.464609 1.162505 -0.448628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351936 0.000000 3 C 2.455112 1.462755 0.000000 4 C 2.848101 2.502334 1.463016 0.000000 5 C 2.432217 2.825934 2.505368 1.463438 0.000000 6 C 1.451542 2.437880 2.859728 2.454415 1.352053 7 H 1.089800 2.135932 3.455331 3.934690 3.392590 8 H 2.135197 1.089017 2.183934 3.475218 3.912685 9 H 3.432694 3.906980 3.469837 2.186547 1.089957 10 H 2.181567 3.395460 3.946273 3.454970 2.137274 11 O 6.113619 5.005503 3.968361 4.472840 5.703069 12 C 4.209786 3.769312 2.472694 1.364520 2.452752 13 H 4.870892 4.650685 3.465654 2.149916 2.709077 14 H 4.900140 4.214722 2.786397 2.166369 3.454273 15 C 3.699020 2.467183 1.371359 2.471976 3.770819 16 H 4.590213 3.442022 2.164626 2.793438 4.234205 17 H 4.060262 2.714838 2.147802 3.464072 4.643596 18 S 4.950964 4.001081 2.923679 3.222064 4.344982 19 O 4.962931 4.278481 3.027317 2.624240 3.653196 6 7 8 9 10 6 C 0.000000 7 H 2.181314 0.000000 8 H 3.438558 2.497078 0.000000 9 H 2.135771 4.304974 4.990096 0.000000 10 H 1.087717 2.462124 4.305159 2.502471 0.000000 11 O 6.416570 7.003404 5.091623 6.217217 7.433081 12 C 3.682044 5.293887 4.644512 2.662607 4.578762 13 H 4.052766 5.931288 5.596267 2.460155 4.774280 14 H 4.591107 5.973021 4.923632 3.736801 5.543468 15 C 4.229807 4.598685 2.670649 4.628842 5.316019 16 H 4.924239 5.537308 3.703585 4.943688 6.004941 17 H 4.878642 4.785567 2.462124 5.570609 5.938693 18 S 5.093647 5.896381 4.326443 4.835185 6.081788 19 O 4.696552 6.005009 4.908421 3.872548 5.614714 11 12 13 14 15 11 O 0.000000 12 C 4.261703 0.000000 13 H 4.968892 1.084228 0.000000 14 H 3.852172 1.082333 1.807684 0.000000 15 C 3.009276 2.901679 3.970968 2.702954 0.000000 16 H 2.874396 2.706388 3.732072 2.116551 1.084492 17 H 3.123719 3.983911 5.049982 3.733847 1.083013 18 S 1.424786 3.155142 3.850807 3.057109 2.394355 19 O 2.602168 2.138500 2.558715 2.244225 2.930064 16 17 18 19 16 H 0.000000 17 H 1.798039 0.000000 18 S 2.515274 2.875372 0.000000 19 O 2.831441 3.770484 1.447147 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 -2.819768 -1.095402 -0.387806 2 6 0 -1.645511 -1.552184 0.102298 3 6 0 -0.606321 -0.634770 0.569295 4 6 0 -0.868217 0.800069 0.454996 5 6 0 -2.080756 1.217721 -0.249964 6 6 0 -3.038767 0.325503 -0.587912 7 1 0 -3.631018 -1.772845 -0.653530 8 1 0 -1.430332 -2.617557 0.170387 9 1 0 -2.158539 2.270333 -0.521927 10 1 0 -3.982115 0.634450 -1.032628 11 8 0 3.280561 -0.726676 -0.225434 12 6 0 0.001343 1.733321 0.939580 13 1 0 -0.099698 2.790327 0.720307 14 1 0 0.782854 1.521480 1.657777 15 6 0 0.585146 -1.106571 1.057594 16 1 0 1.203542 -0.550621 1.753745 17 1 0 0.821258 -2.163534 1.057099 18 16 0 2.033752 -0.137944 -0.584428 19 8 0 1.568328 1.222795 -0.423176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0185694 0.6725625 0.5742783 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 335.8880905562 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.004499 -0.002336 -0.003743 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217646648406E-02 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9999 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 -0.001490883 0.000605973 0.001454670 2 6 0.002775188 0.000003168 -0.003572128 3 6 0.005080340 -0.002532929 0.005850759 4 6 -0.002032550 0.002617113 0.003092864 5 6 0.002562757 -0.000987023 -0.003586962 6 6 -0.000758721 -0.000347871 -0.000182520 7 1 0.000311422 -0.000009455 -0.001245195 8 1 -0.000765346 -0.000261461 0.001785740 9 1 -0.001573816 0.000605317 0.003734004 10 1 0.000373214 0.000018574 -0.001102843 11 8 -0.000586364 -0.000116289 0.000457611 12 6 -0.002488582 0.000045934 -0.000306682 13 1 0.000049810 -0.000557451 -0.000172806 14 1 0.000834967 -0.000454173 -0.000761370 15 6 -0.006677843 0.000525739 -0.000567723 16 1 0.000546753 0.000267333 -0.001359103 17 1 0.000176263 0.000563337 0.000319374 18 16 0.001165353 0.002853772 -0.001527627 19 8 0.002498039 -0.002839608 -0.002310064 ------------------------------------------------------------------- Cartesian Forces: Max 0.006677843 RMS 0.002073052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006161879 RMS 0.001366589 Search for a saddle point. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39863 0.00068 0.01110 0.01272 0.01430 Eigenvalues --- 0.01649 0.01959 0.02114 0.02510 0.02702 Eigenvalues --- 0.02924 0.03039 0.03099 0.03489 0.04751 Eigenvalues --- 0.06446 0.07319 0.08331 0.09032 0.09593 Eigenvalues --- 0.10921 0.11037 0.11105 0.12012 0.12669 Eigenvalues --- 0.13895 0.14799 0.15666 0.15976 0.17149 Eigenvalues --- 0.21850 0.23848 0.24292 0.24778 0.25342 Eigenvalues --- 0.26165 0.26380 0.26550 0.27762 0.28137 Eigenvalues --- 0.33089 0.36709 0.42813 0.46861 0.50942 Eigenvalues --- 0.51581 0.53261 0.53287 0.64112 0.71605 Eigenvalues --- 0.96752 Eigenvectors required to have negative eigenvalues: R16 A29 R19 A21 A23 1 0.64817 0.35628 -0.26538 0.25415 -0.21167 R7 A11 D27 A12 D19 1 -0.21129 0.17825 0.14947 -0.13326 -0.12704 RFO step: Lambda0=2.221005764D-04 Lambda=-4.61979576D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10737890 RMS(Int)= 0.02174132 Iteration 2 RMS(Cart)= 0.03901782 RMS(Int)= 0.00155683 Iteration 3 RMS(Cart)= 0.00079835 RMS(Int)= 0.00144443 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00144443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55479 0.00122 0.00000 0.02281 0.02239 2.57718 R2 2.74302 -0.00027 0.00000 -0.01890 -0.01955 2.72347 R3 2.05942 0.00009 0.00000 0.00108 0.00108 2.06050 R4 2.76421 0.00003 0.00000 -0.01169 -0.01150 2.75271 R5 2.05794 0.00006 0.00000 0.00049 0.00049 2.05843 R6 2.76470 0.00104 0.00000 0.01291 0.01353 2.77823 R7 2.59149 -0.00616 0.00000 -0.02826 -0.02826 2.56323 R8 2.76550 -0.00037 0.00000 -0.02220 -0.02176 2.74374 R9 2.57857 -0.00143 0.00000 -0.00022 -0.00022 2.57835 R10 2.55501 0.00055 0.00000 0.01899 0.01877 2.57378 R11 2.05972 0.00010 0.00000 0.00262 0.00262 2.06234 R12 2.05549 0.00005 0.00000 -0.00040 -0.00040 2.05509 R13 2.69245 -0.00038 0.00000 0.00817 0.00817 2.70062 R14 2.04889 -0.00054 0.00000 0.00531 0.00531 2.05421 R15 2.04531 0.00030 0.00000 -0.00255 -0.00255 2.04276 R16 4.04118 0.00449 0.00000 -0.11366 -0.11366 3.92752 R17 2.04939 -0.00044 0.00000 0.00043 0.00043 2.04982 R18 2.04660 -0.00056 0.00000 -0.00239 -0.00239 2.04421 R19 2.73471 -0.00218 0.00000 0.01658 0.01658 2.75129 A1 2.10803 0.00003 0.00000 0.00364 0.00194 2.10997 A2 2.12343 0.00002 0.00000 -0.00989 -0.00904 2.11439 A3 2.05170 -0.00005 0.00000 0.00625 0.00710 2.05880 A4 2.11869 0.00025 0.00000 0.00920 0.00831 2.12700 A5 2.12331 -0.00023 0.00000 -0.01461 -0.01424 2.10907 A6 2.04118 -0.00002 0.00000 0.00537 0.00576 2.04694 A7 2.05216 -0.00045 0.00000 -0.00935 -0.01020 2.04196 A8 2.11197 -0.00111 0.00000 -0.01569 -0.01661 2.09536 A9 2.11854 0.00154 0.00000 0.02246 0.02106 2.13959 A10 2.05539 0.00015 0.00000 0.01478 0.01078 2.06617 A11 2.12815 -0.00044 0.00000 -0.04819 -0.05170 2.07646 A12 2.09889 0.00027 0.00000 0.02725 0.02195 2.12084 A13 2.11666 0.00052 0.00000 0.01125 0.00965 2.12631 A14 2.04310 -0.00034 0.00000 0.00344 0.00227 2.04537 A15 2.12276 -0.00016 0.00000 -0.01150 -0.01247 2.11028 A16 2.09973 -0.00031 0.00000 -0.00406 -0.00557 2.09415 A17 2.05471 0.00017 0.00000 0.01075 0.01147 2.06618 A18 2.12854 0.00013 0.00000 -0.00646 -0.00573 2.12281 A19 2.13597 -0.00007 0.00000 -0.05744 -0.05698 2.07899 A20 2.16751 -0.00019 0.00000 0.05366 0.05157 2.21908 A21 1.64824 0.00322 0.00000 0.06527 0.06388 1.71213 A22 1.97393 0.00024 0.00000 -0.00101 -0.00048 1.97345 A23 1.74380 -0.00274 0.00000 -0.07362 -0.07310 1.67071 A24 1.41723 -0.00061 0.00000 0.05541 0.05235 1.46958 A25 2.15031 0.00027 0.00000 0.00390 0.00384 2.15415 A26 2.12353 0.00041 0.00000 0.01059 0.01053 2.13406 A27 1.95658 -0.00032 0.00000 -0.02191 -0.02197 1.93460 A28 2.26777 0.00033 0.00000 -0.01874 -0.01874 2.24903 A29 2.13075 0.00444 0.00000 -0.02773 -0.02773 2.10302 D1 0.10512 -0.00038 0.00000 -0.10017 -0.09978 0.00534 D2 -3.03944 -0.00104 0.00000 -0.11719 -0.11742 3.12632 D3 -3.04444 -0.00053 0.00000 -0.09894 -0.09870 3.14004 D4 0.09419 -0.00119 0.00000 -0.11596 -0.11635 -0.02216 D5 -0.03271 0.00017 0.00000 0.02942 0.02964 -0.00307 D6 3.08774 0.00007 0.00000 0.04182 0.04117 3.12891 D7 3.11653 0.00032 0.00000 0.02831 0.02867 -3.13799 D8 -0.04621 0.00022 0.00000 0.04072 0.04020 -0.00601 D9 -0.02733 -0.00029 0.00000 0.04412 0.04395 0.01662 D10 -3.13473 0.00029 0.00000 0.12875 0.12670 -3.00803 D11 3.11709 0.00034 0.00000 0.06040 0.06103 -3.10507 D12 0.00970 0.00091 0.00000 0.14503 0.14378 0.15347 D13 -0.11521 0.00113 0.00000 0.07546 0.07531 -0.03990 D14 3.06785 0.00161 0.00000 0.24571 0.24255 -2.97279 D15 2.99205 0.00050 0.00000 -0.01030 -0.01051 2.98154 D16 -0.10808 0.00097 0.00000 0.15995 0.15673 0.04865 D17 -2.70356 -0.00156 0.00000 -0.11230 -0.11215 -2.81571 D18 0.06745 -0.00039 0.00000 -0.14185 -0.14168 -0.07423 D19 0.47354 -0.00092 0.00000 -0.02377 -0.02394 0.44960 D20 -3.03864 0.00025 0.00000 -0.05332 -0.05347 -3.09211 D21 0.18996 -0.00131 0.00000 -0.14614 -0.14589 0.04407 D22 -2.91289 -0.00199 0.00000 -0.23780 -0.23728 3.13301 D23 -2.99237 -0.00179 0.00000 -0.31528 -0.31942 2.97140 D24 0.18797 -0.00248 0.00000 -0.40694 -0.41080 -0.22284 D25 2.96322 0.00076 0.00000 -0.13919 -0.13853 2.82469 D26 -0.30170 0.00048 0.00000 -0.19048 -0.19076 -0.49246 D27 1.13595 0.00191 0.00000 -0.08011 -0.07787 1.05808 D28 -0.13589 0.00125 0.00000 0.03556 0.03448 -0.10141 D29 2.88237 0.00097 0.00000 -0.01572 -0.01775 2.86462 D30 -1.96317 0.00241 0.00000 0.09465 0.09514 -1.86803 D31 -0.11799 0.00069 0.00000 0.09670 0.09567 -0.02232 D32 3.04566 0.00080 0.00000 0.08354 0.08354 3.12920 D33 2.98308 0.00141 0.00000 0.19293 0.19077 -3.10933 D34 -0.13645 0.00151 0.00000 0.17977 0.17864 0.04219 D35 -0.90946 0.00065 0.00000 -0.10682 -0.10895 -1.01841 D36 -3.07328 0.00046 0.00000 -0.04887 -0.04905 -3.12233 D37 1.25370 0.00003 0.00000 -0.06188 -0.05957 1.19413 D38 -1.94645 0.00132 0.00000 0.15373 0.15373 -1.79273 Item Value Threshold Converged? Maximum Force 0.006162 0.000450 NO RMS Force 0.001367 0.000300 NO Maximum Displacement 0.688050 0.001800 NO RMS Displacement 0.136136 0.001200 NO Predicted change in Energy=-4.092333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972675 -0.914507 -0.513980 2 6 0 -1.828975 -1.475829 -0.027390 3 6 0 -0.764543 -0.670211 0.555585 4 6 0 -0.984555 0.782074 0.617865 5 6 0 -2.210612 1.319152 0.055359 6 6 0 -3.171065 0.512450 -0.475458 7 1 0 -3.761429 -1.528750 -0.949271 8 1 0 -1.685934 -2.555542 -0.044029 9 1 0 -2.357722 2.398633 0.119460 10 1 0 -4.093231 0.917440 -0.885654 11 8 0 3.015938 -0.884849 -0.454073 12 6 0 0.054937 1.593578 0.967892 13 1 0 0.000127 2.653836 0.734426 14 1 0 0.896109 1.341590 1.598331 15 6 0 0.418927 -1.244681 0.886056 16 1 0 1.129438 -0.796827 1.572506 17 1 0 0.589492 -2.309070 0.795689 18 16 0 1.769072 -0.272533 -0.789839 19 8 0 1.344169 1.105210 -0.587401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363782 0.000000 3 C 2.465664 1.456672 0.000000 4 C 2.848172 2.495501 1.470175 0.000000 5 C 2.427781 2.822129 2.509762 1.451924 0.000000 6 C 1.441198 2.440333 2.872818 2.459447 1.361985 7 H 1.090369 2.141738 3.461648 3.937874 3.394829 8 H 2.137651 1.089274 2.182423 3.474150 3.911319 9 H 3.428748 3.913130 3.485143 2.178820 1.091343 10 H 2.179407 3.404586 3.959541 3.455829 2.142692 11 O 5.988986 4.899439 3.918867 4.464485 5.695083 12 C 4.201533 3.736438 2.442598 1.364405 2.457792 13 H 4.809277 4.580405 3.415551 2.118178 2.670183 14 H 4.951699 4.243454 2.809347 2.193461 3.468859 15 C 3.684031 2.437391 1.356403 2.479803 3.765338 16 H 4.603760 3.431169 2.153445 2.805929 4.234978 17 H 4.043399 2.687142 2.139374 3.473387 4.642485 18 S 4.792952 3.869779 2.896121 3.267458 4.368719 19 O 4.766528 4.128464 2.984159 2.641976 3.618754 6 7 8 9 10 6 C 0.000000 7 H 2.177046 0.000000 8 H 3.435742 2.486251 0.000000 9 H 2.138490 4.305452 5.002187 0.000000 10 H 1.087505 2.469410 4.308713 2.493226 0.000000 11 O 6.342863 6.825872 5.006691 6.323481 7.346753 12 C 3.695834 5.290473 4.611921 2.681208 4.593484 13 H 4.013204 5.871811 5.530498 2.450054 4.732368 14 H 4.640041 6.035047 4.954991 3.727173 5.589597 15 C 4.222472 4.574330 2.648369 4.644479 5.307851 16 H 4.939908 5.551185 3.692233 4.947989 6.021423 17 H 4.870173 4.752294 2.437917 5.595161 5.930023 18 S 5.011984 5.673618 4.207782 4.999237 5.982625 19 O 4.555352 5.756372 4.783083 3.984544 5.448809 11 12 13 14 15 11 O 0.000000 12 C 4.114865 0.000000 13 H 4.798952 1.087041 0.000000 14 H 3.696359 1.080981 1.808620 0.000000 15 C 2.944468 2.862673 3.923878 2.724672 0.000000 16 H 2.770136 2.689637 3.726231 2.151264 1.084718 17 H 3.078628 3.942850 4.998154 3.750409 1.081750 18 S 1.429107 3.083868 3.743819 3.011778 2.361479 19 O 2.602484 2.078355 2.439655 2.243670 2.923890 16 17 18 19 16 H 0.000000 17 H 1.783778 0.000000 18 S 2.502936 2.837744 0.000000 19 O 2.886010 3.760290 1.455918 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 -2.706548 -1.135406 -0.473153 2 6 0 -1.552702 -1.551870 0.122749 3 6 0 -0.580499 -0.609078 0.659275 4 6 0 -0.906646 0.820321 0.550356 5 6 0 -2.136822 1.198289 -0.121871 6 6 0 -3.008105 0.267996 -0.601896 7 1 0 -3.425552 -1.851500 -0.872086 8 1 0 -1.332225 -2.612961 0.232271 9 1 0 -2.363818 2.263929 -0.184424 10 1 0 -3.934116 0.554687 -1.094824 11 8 0 3.253291 -0.640114 -0.152271 12 6 0 0.052483 1.742042 0.853845 13 1 0 -0.065635 2.763783 0.502063 14 1 0 0.875366 1.624431 1.544896 15 6 0 0.622068 -1.052274 1.103389 16 1 0 1.261882 -0.480172 1.766678 17 1 0 0.872723 -2.103973 1.139228 18 16 0 1.985150 -0.164835 -0.608640 19 8 0 1.452909 1.189990 -0.579195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0078411 0.6906302 0.5936411 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 337.3220762353 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.011230 -0.003545 -0.008084 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213482925892E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9999 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 0.008935459 -0.007403688 0.002655751 2 6 -0.012278827 0.001928352 -0.004949596 3 6 -0.015994683 0.009524235 -0.001393054 4 6 0.007263347 -0.014570358 -0.005190987 5 6 -0.009885012 -0.002832522 -0.000219142 6 6 0.006129848 0.007623196 0.002373365 7 1 -0.000003428 0.000082108 0.000554099 8 1 0.000135428 0.000179893 -0.000242543 9 1 0.000799563 -0.000156297 -0.001402414 10 1 -0.000075037 -0.000128956 0.000446851 11 8 -0.001486141 0.001069937 -0.000412650 12 6 -0.000655784 0.012867947 0.000526768 13 1 0.002040996 0.001951679 0.002438603 14 1 -0.000426978 -0.003065428 -0.001526954 15 6 0.013637145 -0.004271084 0.005952363 16 1 0.000201493 0.000159765 0.001431628 17 1 0.000573833 -0.000803219 -0.001457443 18 16 0.000826779 0.001301817 -0.000874286 19 8 0.000261998 -0.003457375 0.001289641 ------------------------------------------------------------------- Cartesian Forces: Max 0.015994683 RMS 0.005345750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016100334 RMS 0.002844951 Search for a saddle point. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36280 0.00198 0.00682 0.01193 0.01358 Eigenvalues --- 0.01636 0.02012 0.02071 0.02313 0.02736 Eigenvalues --- 0.02979 0.03029 0.03085 0.03476 0.04718 Eigenvalues --- 0.06849 0.07258 0.08030 0.09176 0.09841 Eigenvalues --- 0.10923 0.11038 0.11103 0.12064 0.12801 Eigenvalues --- 0.13916 0.14962 0.15705 0.15957 0.17010 Eigenvalues --- 0.21744 0.23852 0.24601 0.24781 0.25352 Eigenvalues --- 0.26169 0.26382 0.26572 0.27766 0.28143 Eigenvalues --- 0.32596 0.37146 0.43068 0.47200 0.51195 Eigenvalues --- 0.51663 0.53315 0.53442 0.64702 0.71778 Eigenvalues --- 0.96481 Eigenvectors required to have negative eigenvalues: R16 A29 R19 A21 A23 1 0.64176 0.35529 -0.26922 0.26417 -0.24100 R7 A11 D27 D30 A12 1 -0.23539 0.16488 0.16192 0.15519 -0.12047 RFO step: Lambda0=6.120616225D-06 Lambda=-3.19989531D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03493602 RMS(Int)= 0.00085577 Iteration 2 RMS(Cart)= 0.00136091 RMS(Int)= 0.00037720 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00037720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57718 -0.01029 0.00000 -0.02643 -0.02653 2.55065 R2 2.72347 0.00341 0.00000 0.01933 0.01922 2.74269 R3 2.06050 -0.00026 0.00000 -0.00022 -0.00022 2.06028 R4 2.75271 0.00405 0.00000 0.01510 0.01511 2.76783 R5 2.05843 -0.00016 0.00000 0.00009 0.00009 2.05852 R6 2.77823 -0.00365 0.00000 -0.02303 -0.02292 2.75530 R7 2.56323 0.01610 0.00000 0.02965 0.02965 2.59288 R8 2.74374 0.00256 0.00000 0.01923 0.01933 2.76307 R9 2.57835 0.00714 0.00000 0.01628 0.01628 2.59463 R10 2.57378 -0.00770 0.00000 -0.02334 -0.02335 2.55043 R11 2.06234 -0.00034 0.00000 -0.00089 -0.00089 2.06145 R12 2.05509 -0.00015 0.00000 0.00039 0.00039 2.05548 R13 2.70062 -0.00185 0.00000 -0.00591 -0.00591 2.69471 R14 2.05421 0.00128 0.00000 -0.00355 -0.00355 2.05066 R15 2.04276 -0.00051 0.00000 0.00242 0.00242 2.04518 R16 3.92752 0.00001 0.00000 0.01588 0.01588 3.94340 R17 2.04982 0.00110 0.00000 -0.00258 -0.00258 2.04724 R18 2.04421 0.00100 0.00000 0.00115 0.00115 2.04537 R19 2.75129 -0.00226 0.00000 -0.01389 -0.01389 2.73740 A1 2.10997 0.00027 0.00000 -0.00048 -0.00056 2.10941 A2 2.11439 -0.00016 0.00000 0.00826 0.00830 2.12270 A3 2.05880 -0.00010 0.00000 -0.00777 -0.00774 2.05106 A4 2.12700 -0.00030 0.00000 -0.00491 -0.00487 2.12213 A5 2.10907 0.00018 0.00000 0.01197 0.01193 2.12100 A6 2.04694 0.00012 0.00000 -0.00719 -0.00722 2.03972 A7 2.04196 0.00043 0.00000 0.00953 0.00978 2.05174 A8 2.09536 0.00276 0.00000 0.00640 0.00633 2.10170 A9 2.13959 -0.00317 0.00000 -0.01589 -0.01606 2.12354 A10 2.06617 -0.00131 0.00000 -0.00643 -0.00691 2.05927 A11 2.07646 0.00398 0.00000 0.04226 0.04151 2.11796 A12 2.12084 -0.00241 0.00000 -0.02225 -0.02338 2.09747 A13 2.12631 -0.00009 0.00000 -0.00057 -0.00036 2.12595 A14 2.04537 -0.00001 0.00000 -0.00625 -0.00641 2.03896 A15 2.11028 0.00015 0.00000 0.00739 0.00728 2.11756 A16 2.09415 0.00105 0.00000 0.00325 0.00326 2.09741 A17 2.06618 -0.00057 0.00000 -0.00945 -0.00946 2.05671 A18 2.12281 -0.00049 0.00000 0.00625 0.00624 2.12905 A19 2.07899 0.00509 0.00000 0.04566 0.04584 2.12483 A20 2.21908 -0.00481 0.00000 -0.04612 -0.04645 2.17264 A21 1.71213 -0.00212 0.00000 -0.03231 -0.03286 1.67926 A22 1.97345 -0.00020 0.00000 0.00206 0.00214 1.97559 A23 1.67071 0.00032 0.00000 0.03497 0.03514 1.70585 A24 1.46958 0.00085 0.00000 -0.01282 -0.01405 1.45553 A25 2.15415 -0.00018 0.00000 0.00197 0.00195 2.15610 A26 2.13406 0.00008 0.00000 -0.00890 -0.00892 2.12514 A27 1.93460 0.00021 0.00000 0.01179 0.01177 1.94637 A28 2.24903 -0.00079 0.00000 0.00912 0.00912 2.25815 A29 2.10302 0.00398 0.00000 0.02862 0.02862 2.13163 D1 0.00534 -0.00015 0.00000 -0.00205 -0.00193 0.00340 D2 3.12632 -0.00030 0.00000 -0.00939 -0.00952 3.11680 D3 3.14004 0.00033 0.00000 -0.00086 -0.00076 3.13928 D4 -0.02216 0.00018 0.00000 -0.00821 -0.00835 -0.03051 D5 -0.00307 0.00017 0.00000 -0.00038 -0.00029 -0.00336 D6 3.12891 0.00039 0.00000 0.00510 0.00492 3.13383 D7 -3.13799 -0.00030 0.00000 -0.00159 -0.00148 -3.13947 D8 -0.00601 -0.00007 0.00000 0.00389 0.00373 -0.00227 D9 0.01662 -0.00051 0.00000 -0.00214 -0.00235 0.01427 D10 -3.00803 -0.00042 0.00000 -0.00138 -0.00176 -3.00978 D11 -3.10507 -0.00037 0.00000 0.00474 0.00469 -3.10038 D12 0.15347 -0.00028 0.00000 0.00550 0.00527 0.15875 D13 -0.03990 0.00121 0.00000 0.00891 0.00892 -0.03098 D14 -2.97279 0.00015 0.00000 -0.05925 -0.06035 -3.03314 D15 2.98154 0.00156 0.00000 0.00980 0.00997 2.99151 D16 0.04865 0.00050 0.00000 -0.05835 -0.05929 -0.01064 D17 -2.81571 0.00092 0.00000 0.03571 0.03580 -2.77990 D18 -0.07423 0.00131 0.00000 0.05372 0.05382 -0.02041 D19 0.44960 0.00073 0.00000 0.03465 0.03455 0.48415 D20 -3.09211 0.00112 0.00000 0.05266 0.05257 -3.03954 D21 0.04407 -0.00126 0.00000 -0.01193 -0.01170 0.03237 D22 3.13301 -0.00019 0.00000 0.00065 0.00102 3.13404 D23 2.97140 0.00063 0.00000 0.06615 0.06482 3.03622 D24 -0.22284 0.00170 0.00000 0.07874 0.07755 -0.14529 D25 2.82469 0.00181 0.00000 0.06138 0.06151 2.88620 D26 -0.49246 0.00253 0.00000 0.07437 0.07405 -0.41840 D27 1.05808 0.00139 0.00000 0.02796 0.02871 1.08679 D28 -0.10141 0.00055 0.00000 -0.01128 -0.01153 -0.11294 D29 2.86462 0.00127 0.00000 0.00171 0.00102 2.86564 D30 -1.86803 0.00013 0.00000 -0.04470 -0.04432 -1.91235 D31 -0.02232 0.00055 0.00000 0.00754 0.00727 -0.01504 D32 3.12920 0.00032 0.00000 0.00197 0.00193 3.13113 D33 -3.10933 -0.00055 0.00000 -0.00509 -0.00560 -3.11493 D34 0.04219 -0.00079 0.00000 -0.01066 -0.01094 0.03125 D35 -1.01841 0.00369 0.00000 0.05313 0.05273 -0.96568 D36 -3.12233 -0.00120 0.00000 0.00474 0.00482 -3.11751 D37 1.19413 -0.00103 0.00000 0.00590 0.00623 1.20035 D38 -1.79273 -0.00020 0.00000 -0.06499 -0.06499 -1.85772 Item Value Threshold Converged? Maximum Force 0.016100 0.000450 NO RMS Force 0.002845 0.000300 NO Maximum Displacement 0.143073 0.001800 NO RMS Displacement 0.034256 0.001200 NO Predicted change in Energy=-1.694601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979328 -0.926139 -0.502823 2 6 0 -1.851991 -1.487022 -0.016682 3 6 0 -0.772847 -0.674115 0.548907 4 6 0 -0.965389 0.770672 0.586463 5 6 0 -2.200822 1.313124 0.023129 6 6 0 -3.161628 0.513637 -0.485955 7 1 0 -3.782022 -1.530586 -0.925883 8 1 0 -1.713447 -2.567412 -0.003077 9 1 0 -2.328479 2.395582 0.067748 10 1 0 -4.085885 0.913501 -0.897019 11 8 0 3.029266 -0.879562 -0.529784 12 6 0 0.042077 1.615552 0.981907 13 1 0 -0.002629 2.683725 0.795938 14 1 0 0.867708 1.328181 1.619906 15 6 0 0.423441 -1.250652 0.894071 16 1 0 1.122664 -0.806261 1.592108 17 1 0 0.598488 -2.312500 0.778562 18 16 0 1.780124 -0.247332 -0.800622 19 8 0 1.368165 1.118772 -0.550823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349745 0.000000 3 C 2.457277 1.464671 0.000000 4 C 2.849853 2.499406 1.458044 0.000000 5 C 2.428373 2.822072 2.502933 1.462154 0.000000 6 C 1.451370 2.436802 2.861463 2.457562 1.349627 7 H 1.090254 2.133909 3.458856 3.939087 3.389322 8 H 2.132130 1.089321 2.184946 3.471304 3.911110 9 H 3.432635 3.912644 3.474844 2.183440 1.090872 10 H 2.182689 3.395259 3.948094 3.458122 2.135376 11 O 6.008835 4.945599 3.957505 4.463917 5.698018 12 C 4.218234 3.769700 2.468636 1.373020 2.457909 13 H 4.855784 4.634180 3.453889 2.151873 2.703301 14 H 4.938383 4.242705 2.801365 2.176939 3.459162 15 C 3.692622 2.462302 1.372092 2.471685 3.770709 16 H 4.607542 3.449668 2.167646 2.803214 4.242529 17 H 4.045333 2.705305 2.148862 3.462451 4.642410 18 S 4.816830 3.917098 2.919081 3.240090 4.354484 19 O 4.804650 4.176707 3.001297 2.619174 3.620065 6 7 8 9 10 6 C 0.000000 7 H 2.181118 0.000000 8 H 3.438497 2.491101 0.000000 9 H 2.131300 4.302893 5.001458 0.000000 10 H 1.087711 2.463073 4.306315 2.493153 0.000000 11 O 6.345873 6.853786 5.061580 6.307856 7.346789 12 C 3.692229 5.306749 4.642116 2.657756 4.589478 13 H 4.041263 5.916832 5.580301 2.454153 4.761594 14 H 4.618839 6.022755 4.946926 3.710007 5.571800 15 C 4.227281 4.590917 2.665524 4.642294 5.312775 16 H 4.941218 5.560654 3.699972 4.948319 6.023480 17 H 4.870783 4.765018 2.453770 5.589135 5.929419 18 S 5.009891 5.709633 4.268945 4.961823 5.980542 19 O 4.570495 5.803809 4.835733 3.959552 5.468880 11 12 13 14 15 11 O 0.000000 12 C 4.175417 0.000000 13 H 4.862812 1.085162 0.000000 14 H 3.763992 1.082262 1.809394 0.000000 15 C 2.992557 2.892798 3.958597 2.715620 0.000000 16 H 2.853583 2.721248 3.752355 2.149795 1.083352 17 H 3.110267 3.972472 5.032286 3.746318 1.082361 18 S 1.425981 3.109430 3.783954 3.028812 2.391490 19 O 2.598661 2.086759 2.478290 2.237494 2.931620 16 17 18 19 16 H 0.000000 17 H 1.790355 0.000000 18 S 2.543583 2.855697 0.000000 19 O 2.891052 3.759428 1.448568 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 -2.723900 -1.128124 -0.469481 2 6 0 -1.592994 -1.554867 0.131148 3 6 0 -0.601099 -0.613797 0.656307 4 6 0 -0.886023 0.810024 0.524226 5 6 0 -2.119081 1.202788 -0.156362 6 6 0 -2.997125 0.289217 -0.621033 7 1 0 -3.461575 -1.828156 -0.862474 8 1 0 -1.387723 -2.615489 0.271027 9 1 0 -2.316949 2.272443 -0.238134 10 1 0 -3.919820 0.578254 -1.119236 11 8 0 3.261624 -0.671588 -0.202689 12 6 0 0.042124 1.759660 0.873396 13 1 0 -0.059068 2.796164 0.568441 14 1 0 0.846553 1.599716 1.579514 15 6 0 0.607517 -1.066419 1.122157 16 1 0 1.236518 -0.502816 1.800657 17 1 0 0.855342 -2.119964 1.133640 18 16 0 1.992609 -0.159402 -0.603549 19 8 0 1.481933 1.194011 -0.527160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9878601 0.6867737 0.5896482 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7445626164 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002143 0.001357 0.002949 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.350944709805E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 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 -0.003272806 0.002388475 -0.002282557 2 6 0.004075773 -0.000844870 0.002082533 3 6 0.003685220 -0.003182739 0.001537494 4 6 0.002736569 0.004952423 -0.000010040 5 6 0.002990744 0.002213963 0.003894739 6 6 -0.002282857 -0.003428290 -0.002350070 7 1 -0.000336680 0.000047717 0.000510535 8 1 0.000370937 0.000002995 -0.000536073 9 1 0.000632139 0.000148175 -0.001058868 10 1 -0.000239724 -0.000131705 0.000275130 11 8 -0.000494126 -0.000141040 0.000251679 12 6 -0.005330607 -0.001368965 -0.000287644 13 1 -0.000105727 -0.000483173 0.000514830 14 1 0.000569225 -0.001121470 -0.001220583 15 6 -0.003534007 0.000618264 -0.000352900 16 1 0.000059272 0.000762697 -0.000659758 17 1 0.000073583 0.000176818 -0.000238939 18 16 0.000396141 -0.001020099 -0.000061323 19 8 0.000006930 0.000410825 -0.000008186 ------------------------------------------------------------------- Cartesian Forces: Max 0.005330607 RMS 0.001897076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006163230 RMS 0.001261350 Search for a saddle point. Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 12 13 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36162 -0.00762 0.00763 0.01099 0.01351 Eigenvalues --- 0.01604 0.02085 0.02129 0.02300 0.02731 Eigenvalues --- 0.02968 0.03023 0.03073 0.03467 0.04734 Eigenvalues --- 0.06725 0.07219 0.08122 0.09140 0.09951 Eigenvalues --- 0.10923 0.11038 0.11109 0.12057 0.12789 Eigenvalues --- 0.13930 0.14945 0.15696 0.15967 0.17028 Eigenvalues --- 0.21942 0.23852 0.24780 0.24818 0.25434 Eigenvalues --- 0.26189 0.26388 0.26602 0.27768 0.28143 Eigenvalues --- 0.32575 0.38520 0.43195 0.47545 0.51357 Eigenvalues --- 0.51749 0.53328 0.53530 0.65030 0.71859 Eigenvalues --- 0.96700 Eigenvectors required to have negative eigenvalues: R16 A29 A21 R19 A23 1 -0.64837 -0.34651 -0.27436 0.26561 0.24507 R7 A11 D27 D30 A12 1 0.23649 -0.16017 -0.14882 -0.14746 0.11786 RFO step: Lambda0=1.824439450D-05 Lambda=-7.93707808D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11847216 RMS(Int)= 0.01237263 Iteration 2 RMS(Cart)= 0.02935088 RMS(Int)= 0.00083981 Iteration 3 RMS(Cart)= 0.00051736 RMS(Int)= 0.00079013 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00079013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55065 0.00418 0.00000 0.04367 0.04327 2.59392 R2 2.74269 -0.00081 0.00000 -0.02488 -0.02520 2.71750 R3 2.06028 0.00002 0.00000 -0.00163 -0.00163 2.05865 R4 2.76783 -0.00111 0.00000 -0.02559 -0.02570 2.74213 R5 2.05852 0.00004 0.00000 -0.00225 -0.00225 2.05627 R6 2.75530 0.00099 0.00000 0.02974 0.03003 2.78533 R7 2.59288 -0.00393 0.00000 -0.03700 -0.03700 2.55588 R8 2.76307 -0.00122 0.00000 -0.02039 -0.01997 2.74310 R9 2.59463 -0.00616 0.00000 -0.05340 -0.05340 2.54123 R10 2.55043 0.00435 0.00000 0.04350 0.04360 2.59402 R11 2.06145 0.00003 0.00000 -0.00230 -0.00230 2.05915 R12 2.05548 0.00005 0.00000 -0.00042 -0.00042 2.05505 R13 2.69471 -0.00032 0.00000 -0.00261 -0.00261 2.69211 R14 2.05066 -0.00056 0.00000 -0.00780 -0.00780 2.04286 R15 2.04518 0.00001 0.00000 0.00499 0.00499 2.05017 R16 3.94340 -0.00001 0.00000 0.05977 0.05977 4.00317 R17 2.04724 -0.00007 0.00000 0.00498 0.00498 2.05222 R18 2.04537 -0.00014 0.00000 0.00378 0.00378 2.04915 R19 2.73740 0.00103 0.00000 0.00275 0.00275 2.74014 A1 2.10941 -0.00027 0.00000 -0.00071 -0.00137 2.10805 A2 2.12270 0.00026 0.00000 -0.00730 -0.00698 2.11572 A3 2.05106 0.00001 0.00000 0.00804 0.00836 2.05942 A4 2.12213 -0.00007 0.00000 -0.00464 -0.00511 2.11703 A5 2.12100 0.00015 0.00000 -0.00620 -0.00598 2.11503 A6 2.03972 -0.00007 0.00000 0.01089 0.01113 2.05085 A7 2.05174 0.00010 0.00000 0.00497 0.00515 2.05688 A8 2.10170 0.00040 0.00000 0.00554 0.00544 2.10714 A9 2.12354 -0.00054 0.00000 -0.00873 -0.00892 2.11462 A10 2.05927 0.00101 0.00000 0.00141 -0.00106 2.05821 A11 2.11796 -0.00272 0.00000 0.01727 0.01358 2.13154 A12 2.09747 0.00169 0.00000 -0.00041 -0.00408 2.09339 A13 2.12595 -0.00063 0.00000 -0.00756 -0.00776 2.11819 A14 2.03896 0.00020 0.00000 0.01242 0.01127 2.05023 A15 2.11756 0.00045 0.00000 -0.00219 -0.00335 2.11421 A16 2.09741 -0.00014 0.00000 0.00406 0.00394 2.10135 A17 2.05671 -0.00007 0.00000 0.00558 0.00564 2.06236 A18 2.12905 0.00021 0.00000 -0.00965 -0.00958 2.11947 A19 2.12483 0.00097 0.00000 0.01270 0.01201 2.13684 A20 2.17264 -0.00116 0.00000 -0.01505 -0.01721 2.15543 A21 1.67926 -0.00222 0.00000 -0.05482 -0.05498 1.62429 A22 1.97559 0.00035 0.00000 0.01429 0.01363 1.98921 A23 1.70585 0.00179 0.00000 0.02862 0.02879 1.73464 A24 1.45553 -0.00061 0.00000 -0.04939 -0.05022 1.40531 A25 2.15610 -0.00058 0.00000 -0.00716 -0.00769 2.14841 A26 2.12514 0.00040 0.00000 0.00397 0.00344 2.12858 A27 1.94637 0.00042 0.00000 0.02278 0.02222 1.96859 A28 2.25815 0.00054 0.00000 0.01960 0.01960 2.27775 A29 2.13163 -0.00239 0.00000 0.00948 0.00948 2.14112 D1 0.00340 0.00014 0.00000 0.03414 0.03418 0.03758 D2 3.11680 0.00036 0.00000 0.03631 0.03613 -3.13025 D3 3.13928 0.00026 0.00000 0.04163 0.04168 -3.10222 D4 -0.03051 0.00048 0.00000 0.04380 0.04364 0.01313 D5 -0.00336 -0.00008 0.00000 -0.04061 -0.04049 -0.04385 D6 3.13383 -0.00001 0.00000 -0.04200 -0.04206 3.09178 D7 -3.13947 -0.00020 0.00000 -0.04775 -0.04771 3.09601 D8 -0.00227 -0.00013 0.00000 -0.04913 -0.04928 -0.05155 D9 0.01427 -0.00013 0.00000 0.02959 0.02934 0.04361 D10 -3.00978 0.00025 0.00000 0.01348 0.01301 -2.99677 D11 -3.10038 -0.00034 0.00000 0.02777 0.02771 -3.07267 D12 0.15875 0.00004 0.00000 0.01166 0.01138 0.17013 D13 -0.03098 0.00003 0.00000 -0.08508 -0.08533 -0.11631 D14 -3.03314 0.00003 0.00000 -0.23425 -0.23497 3.01508 D15 2.99151 -0.00030 0.00000 -0.06771 -0.06789 2.92362 D16 -0.01064 -0.00029 0.00000 -0.21688 -0.21754 -0.22818 D17 -2.77990 -0.00088 0.00000 0.02604 0.02603 -2.75388 D18 -0.02041 0.00000 0.00000 0.09572 0.09583 0.07543 D19 0.48415 -0.00052 0.00000 0.00826 0.00815 0.49230 D20 -3.03954 0.00036 0.00000 0.07794 0.07795 -2.96159 D21 0.03237 0.00002 0.00000 0.08175 0.08168 0.11404 D22 3.13404 0.00063 0.00000 0.15680 0.15721 -2.99194 D23 3.03622 -0.00035 0.00000 0.23056 0.22939 -3.01757 D24 -0.14529 0.00026 0.00000 0.30562 0.30492 0.15962 D25 2.88620 -0.00037 0.00000 0.10810 0.10814 2.99435 D26 -0.41840 0.00102 0.00000 0.20492 0.20470 -0.21370 D27 1.08679 -0.00130 0.00000 0.10661 0.10720 1.19399 D28 -0.11294 -0.00030 0.00000 -0.04448 -0.04472 -0.15765 D29 2.86564 0.00109 0.00000 0.05234 0.05184 2.91748 D30 -1.91235 -0.00124 0.00000 -0.04597 -0.04566 -1.95801 D31 -0.01504 0.00001 0.00000 -0.01930 -0.01964 -0.03468 D32 3.13113 -0.00006 0.00000 -0.01790 -0.01806 3.11307 D33 -3.11493 -0.00062 0.00000 -0.09804 -0.09825 3.07000 D34 0.03125 -0.00069 0.00000 -0.09663 -0.09667 -0.06543 D35 -0.96568 0.00096 0.00000 0.17677 0.17532 -0.79036 D36 -3.11751 0.00008 0.00000 0.17020 0.17014 -2.94737 D37 1.20035 -0.00009 0.00000 0.16260 0.16412 1.36447 D38 -1.85772 0.00089 0.00000 -0.22289 -0.22289 -2.08061 Item Value Threshold Converged? Maximum Force 0.006163 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.521490 0.001800 NO RMS Displacement 0.126284 0.001200 NO Predicted change in Energy=-3.587302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000824 -0.931503 -0.441831 2 6 0 -1.852310 -1.501139 0.048653 3 6 0 -0.753550 -0.685904 0.532105 4 6 0 -0.930255 0.777399 0.532922 5 6 0 -2.127784 1.317915 -0.084229 6 6 0 -3.132161 0.497539 -0.534239 7 1 0 -3.839255 -1.544414 -0.770694 8 1 0 -1.741890 -2.581814 0.111695 9 1 0 -2.185211 2.398968 -0.208212 10 1 0 -4.041264 0.902146 -0.972932 11 8 0 2.947168 -0.916828 -0.749173 12 6 0 -0.030637 1.606084 1.091804 13 1 0 -0.084562 2.680085 0.981122 14 1 0 0.773108 1.269338 1.738032 15 6 0 0.433267 -1.247651 0.856436 16 1 0 1.146912 -0.779805 1.528148 17 1 0 0.629360 -2.303208 0.704152 18 16 0 1.737504 -0.167247 -0.815009 19 8 0 1.439848 1.181200 -0.372678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372642 0.000000 3 C 2.461526 1.451071 0.000000 4 C 2.856177 2.505282 1.473934 0.000000 5 C 2.439254 2.835596 2.506726 1.451588 0.000000 6 C 1.438037 2.443869 2.862764 2.462833 1.372698 7 H 1.089393 2.149687 3.457730 3.943667 3.404893 8 H 2.148216 1.088129 2.178999 3.481450 3.923670 9 H 3.436836 3.922708 3.480540 2.180294 1.089654 10 H 2.174133 3.407483 3.949191 3.458546 2.150364 11 O 5.955945 4.900299 3.923048 4.421377 5.584922 12 C 4.196831 3.749865 2.467605 1.344760 2.421594 13 H 4.855198 4.634335 3.461075 2.129858 2.676795 14 H 4.882425 4.174010 2.758245 2.143768 3.426101 15 C 3.684892 2.437341 1.352511 2.462658 3.745125 16 H 4.594295 3.421192 2.147714 2.780284 4.209967 17 H 4.046367 2.689177 2.134879 3.457145 4.619081 18 S 4.814053 3.925805 2.879074 3.134678 4.204782 19 O 4.918116 4.267407 3.019222 2.569154 3.581884 6 7 8 9 10 6 C 0.000000 7 H 2.173814 0.000000 8 H 3.439840 2.500749 0.000000 9 H 2.149055 4.313063 5.010695 0.000000 10 H 1.087487 2.463202 4.312947 2.504038 0.000000 11 O 6.245388 6.815413 5.049805 6.134203 7.224743 12 C 3.673192 5.282055 4.628983 2.638351 4.565500 13 H 4.043227 5.917176 5.584821 2.430281 4.757613 14 H 4.583669 5.956912 4.878684 3.716932 5.537359 15 C 4.206180 4.581492 2.658184 4.613864 5.290525 16 H 4.918893 5.543569 3.687649 4.921645 6.000128 17 H 4.850447 4.766493 2.459970 5.555598 5.907760 18 S 4.922846 5.744457 4.335331 4.726664 5.879005 19 O 4.625663 5.954520 4.951601 3.827670 5.520939 11 12 13 14 15 11 O 0.000000 12 C 4.315275 0.000000 13 H 5.012294 1.081036 0.000000 14 H 3.961318 1.084903 1.816238 0.000000 15 C 3.001186 2.900760 3.963686 2.688483 0.000000 16 H 2.906180 2.696197 3.713032 2.093505 1.085986 17 H 3.066991 3.983519 5.041786 3.721915 1.084362 18 S 1.424603 3.147532 3.827964 3.084129 2.379504 19 O 2.610648 2.118387 2.530466 2.215267 2.902283 16 17 18 19 16 H 0.000000 17 H 1.807647 0.000000 18 S 2.492872 2.845727 0.000000 19 O 2.746724 3.735980 1.450022 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 -2.755340 -1.107345 -0.415744 2 6 0 -1.616776 -1.547510 0.212006 3 6 0 -0.592712 -0.619212 0.653777 4 6 0 -0.837965 0.820913 0.457891 5 6 0 -2.015491 1.213838 -0.294539 6 6 0 -2.947495 0.289804 -0.696816 7 1 0 -3.539897 -1.801660 -0.714367 8 1 0 -1.459942 -2.604300 0.418461 9 1 0 -2.115433 2.266388 -0.558159 10 1 0 -3.843147 0.586111 -1.237776 11 8 0 3.192517 -0.802011 -0.360586 12 6 0 -0.018075 1.760864 0.960536 13 1 0 -0.115089 2.808268 0.711194 14 1 0 0.755422 1.551657 1.691938 15 6 0 0.594820 -1.070012 1.118355 16 1 0 1.238820 -0.483882 1.767264 17 1 0 0.850323 -2.123832 1.113643 18 16 0 1.955974 -0.134377 -0.594504 19 8 0 1.565928 1.239918 -0.346029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9396337 0.6996217 0.5974925 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 337.2100648415 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001637 0.001613 0.006034 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124097863079E-03 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.0000 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 0.016885848 -0.013481221 0.008401111 2 6 -0.022673769 0.006092581 -0.011157917 3 6 -0.008298319 0.011539444 -0.003301666 4 6 -0.019276909 -0.016811061 0.003573160 5 6 -0.019119358 -0.012156247 -0.015062390 6 6 0.013835820 0.017830866 0.005836914 7 1 0.000527160 -0.000337649 -0.000209548 8 1 -0.000360474 0.000125567 -0.000357394 9 1 -0.001609993 -0.000045161 0.002048647 10 1 0.000451843 0.000373107 0.000124927 11 8 -0.000879368 0.000357070 0.000711704 12 6 0.016030103 0.010637933 0.008099274 13 1 0.000981273 0.001975694 0.000908320 14 1 0.000642506 0.001568638 0.001198640 15 6 0.012905626 -0.007121005 0.005137891 16 1 0.001000896 -0.001181284 -0.000024560 17 1 0.000089111 -0.000122060 0.002638581 18 16 0.003658196 0.005622628 -0.002289899 19 8 0.005209809 -0.004867840 -0.006275795 ------------------------------------------------------------------- Cartesian Forces: Max 0.022673769 RMS 0.008609680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.027556658 RMS 0.005768031 Search for a saddle point. Step number 19 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.35900 -0.01008 0.00720 0.01115 0.01356 Eigenvalues --- 0.01668 0.02064 0.02128 0.02249 0.02725 Eigenvalues --- 0.02993 0.03042 0.03189 0.03466 0.04692 Eigenvalues --- 0.06622 0.07295 0.08119 0.09069 0.10047 Eigenvalues --- 0.10924 0.11039 0.11116 0.12057 0.12724 Eigenvalues --- 0.13939 0.14849 0.15685 0.15944 0.17023 Eigenvalues --- 0.21884 0.23855 0.24779 0.25052 0.25566 Eigenvalues --- 0.26192 0.26385 0.26697 0.27763 0.28142 Eigenvalues --- 0.32557 0.39640 0.43306 0.48309 0.51451 Eigenvalues --- 0.52191 0.53328 0.53788 0.65518 0.71875 Eigenvalues --- 0.96726 Eigenvectors required to have negative eigenvalues: R16 A29 A21 R19 A23 1 -0.64512 -0.34824 -0.26640 0.26399 0.24477 R7 A11 D27 D30 A12 1 0.24079 -0.16448 -0.16039 -0.13908 0.12253 RFO step: Lambda0=8.987375355D-04 Lambda=-1.13795810D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15267309 RMS(Int)= 0.01319898 Iteration 2 RMS(Cart)= 0.02055262 RMS(Int)= 0.00095190 Iteration 3 RMS(Cart)= 0.00044974 RMS(Int)= 0.00090821 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00090821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59392 -0.02031 0.00000 -0.06928 -0.06957 2.52435 R2 2.71750 0.00525 0.00000 0.04077 0.04088 2.75837 R3 2.05865 -0.00015 0.00000 0.00273 0.00273 2.06138 R4 2.74213 0.00742 0.00000 0.03662 0.03625 2.77837 R5 2.05627 -0.00018 0.00000 0.00401 0.00401 2.06028 R6 2.78533 -0.00078 0.00000 -0.03410 -0.03430 2.75103 R7 2.55588 0.01764 0.00000 0.06942 0.06942 2.62530 R8 2.74310 0.00783 0.00000 0.01725 0.01755 2.76066 R9 2.54123 0.02756 0.00000 0.11496 0.11496 2.65619 R10 2.59402 -0.02087 0.00000 -0.06955 -0.06909 2.52493 R11 2.05915 -0.00019 0.00000 0.00217 0.00217 2.06132 R12 2.05505 -0.00029 0.00000 0.00136 0.00136 2.05641 R13 2.69211 -0.00090 0.00000 0.00044 0.00044 2.69254 R14 2.04286 0.00182 0.00000 0.00303 0.00303 2.04589 R15 2.05017 0.00070 0.00000 0.00105 0.00105 2.05122 R16 4.00317 0.01075 0.00000 -0.11040 -0.11040 3.89277 R17 2.05222 0.00013 0.00000 0.00500 0.00500 2.05721 R18 2.04915 -0.00024 0.00000 -0.00284 -0.00284 2.04631 R19 2.74014 -0.00451 0.00000 0.02436 0.02436 2.76451 A1 2.10805 0.00156 0.00000 0.00590 0.00338 2.11142 A2 2.11572 -0.00129 0.00000 0.00668 0.00787 2.12359 A3 2.05942 -0.00026 0.00000 -0.01260 -0.01144 2.04798 A4 2.11703 0.00194 0.00000 0.00665 0.00371 2.12074 A5 2.11503 -0.00146 0.00000 0.00529 0.00669 2.12172 A6 2.05085 -0.00049 0.00000 -0.01223 -0.01076 2.04009 A7 2.05688 -0.00339 0.00000 -0.02831 -0.03143 2.02545 A8 2.10714 -0.00004 0.00000 0.01398 0.01472 2.12186 A9 2.11462 0.00355 0.00000 0.00872 0.00931 2.12392 A10 2.05821 -0.00331 0.00000 0.01915 0.01680 2.07501 A11 2.13154 0.00257 0.00000 -0.09097 -0.09002 2.04152 A12 2.09339 0.00074 0.00000 0.07212 0.07302 2.16641 A13 2.11819 0.00222 0.00000 -0.00489 -0.00643 2.11176 A14 2.05023 -0.00051 0.00000 -0.01058 -0.00987 2.04036 A15 2.11421 -0.00169 0.00000 0.01596 0.01667 2.13088 A16 2.10135 0.00105 0.00000 -0.00161 -0.00350 2.09784 A17 2.06236 0.00001 0.00000 -0.00873 -0.00798 2.05437 A18 2.11947 -0.00106 0.00000 0.01050 0.01121 2.13068 A19 2.13684 -0.00081 0.00000 0.01498 0.01505 2.15189 A20 2.15543 0.00215 0.00000 0.02267 0.02148 2.17691 A21 1.62429 0.01361 0.00000 0.07586 0.07510 1.69939 A22 1.98921 -0.00160 0.00000 -0.04084 -0.04113 1.94808 A23 1.73464 -0.00896 0.00000 -0.04776 -0.04836 1.68628 A24 1.40531 -0.00156 0.00000 0.01536 0.01435 1.41967 A25 2.14841 0.00131 0.00000 -0.00799 -0.00867 2.13974 A26 2.12858 0.00028 0.00000 0.00360 0.00293 2.13151 A27 1.96859 -0.00193 0.00000 -0.01357 -0.01430 1.95430 A28 2.27775 -0.00051 0.00000 -0.01382 -0.01382 2.26393 A29 2.14112 0.01296 0.00000 -0.02292 -0.02292 2.11820 D1 0.03758 -0.00021 0.00000 -0.09924 -0.10024 -0.06265 D2 -3.13025 -0.00053 0.00000 -0.11278 -0.11378 3.03916 D3 -3.10222 -0.00007 0.00000 -0.07955 -0.08012 3.10084 D4 0.01313 -0.00038 0.00000 -0.09310 -0.09366 -0.08053 D5 -0.04385 0.00025 0.00000 -0.04866 -0.04912 -0.09297 D6 3.09178 0.00029 0.00000 -0.01747 -0.01780 3.07398 D7 3.09601 0.00011 0.00000 -0.06771 -0.06838 3.02763 D8 -0.05155 0.00015 0.00000 -0.03652 -0.03705 -0.08860 D9 0.04361 -0.00020 0.00000 0.16919 0.16854 0.21216 D10 -2.99677 -0.00175 0.00000 0.23099 0.23028 -2.76649 D11 -3.07267 0.00013 0.00000 0.18201 0.18124 -2.89143 D12 0.17013 -0.00143 0.00000 0.24381 0.24298 0.41311 D13 -0.11631 0.00094 0.00000 -0.09846 -0.09806 -0.21437 D14 3.01508 0.00172 0.00000 -0.06452 -0.06548 2.94960 D15 2.92362 0.00227 0.00000 -0.16023 -0.15955 2.76407 D16 -0.22818 0.00306 0.00000 -0.12628 -0.12697 -0.35515 D17 -2.75388 0.00045 0.00000 -0.02724 -0.02812 -2.78200 D18 0.07543 -0.00128 0.00000 -0.10229 -0.10296 -0.02754 D19 0.49230 -0.00074 0.00000 0.03875 0.03943 0.53172 D20 -2.96159 -0.00247 0.00000 -0.03630 -0.03541 -2.99700 D21 0.11404 -0.00053 0.00000 -0.04158 -0.04060 0.07345 D22 -2.99194 -0.00124 0.00000 -0.05717 -0.05624 -3.04818 D23 -3.01757 -0.00130 0.00000 -0.07377 -0.07467 -3.09224 D24 0.15962 -0.00202 0.00000 -0.08935 -0.09031 0.06931 D25 2.99435 0.00350 0.00000 0.05760 0.05798 3.05233 D26 -0.21370 -0.00163 0.00000 -0.00589 -0.00617 -0.21987 D27 1.19399 0.00539 0.00000 0.06151 0.06171 1.25570 D28 -0.15765 0.00428 0.00000 0.09188 0.09206 -0.06559 D29 2.91748 -0.00086 0.00000 0.02839 0.02791 2.94539 D30 -1.95801 0.00616 0.00000 0.09579 0.09579 -1.86222 D31 -0.03468 -0.00006 0.00000 0.11942 0.11934 0.08466 D32 3.11307 -0.00010 0.00000 0.08725 0.08668 -3.08343 D33 3.07000 0.00071 0.00000 0.13501 0.13523 -3.07795 D34 -0.06543 0.00066 0.00000 0.10285 0.10258 0.03715 D35 -0.79036 0.00001 0.00000 0.20859 0.20724 -0.58312 D36 -2.94737 -0.00078 0.00000 0.18374 0.18425 -2.76313 D37 1.36447 0.00002 0.00000 0.21839 0.21923 1.58370 D38 -2.08061 0.00153 0.00000 -0.22435 -0.22435 -2.30496 Item Value Threshold Converged? Maximum Force 0.027557 0.000450 NO RMS Force 0.005768 0.000300 NO Maximum Displacement 0.700350 0.001800 NO RMS Displacement 0.160804 0.001200 NO Predicted change in Energy=-8.016779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975520 -0.958565 -0.453686 2 6 0 -1.930064 -1.498708 0.178539 3 6 0 -0.785130 -0.681775 0.606772 4 6 0 -0.973607 0.760780 0.553687 5 6 0 -2.133834 1.295364 -0.155012 6 6 0 -3.056825 0.481782 -0.675999 7 1 0 -3.809135 -1.567686 -0.805799 8 1 0 -1.902419 -2.558408 0.433331 9 1 0 -2.196196 2.380039 -0.252189 10 1 0 -3.899502 0.857948 -1.252705 11 8 0 2.800346 -0.826208 -1.119782 12 6 0 0.005386 1.554905 1.175484 13 1 0 0.010461 2.636556 1.129514 14 1 0 0.770930 1.179619 1.847287 15 6 0 0.460205 -1.246573 0.852033 16 1 0 1.215675 -0.757462 1.464528 17 1 0 0.637098 -2.311244 0.763905 18 16 0 1.643591 -0.020918 -0.911035 19 8 0 1.506006 1.251715 -0.202802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335829 0.000000 3 C 2.449284 1.470251 0.000000 4 C 2.824642 2.482102 1.455784 0.000000 5 C 2.424425 2.821279 2.511653 1.460877 0.000000 6 C 1.459669 2.433550 2.856566 2.435111 1.336135 7 H 1.090837 2.122401 3.453231 3.912822 3.380416 8 H 2.120811 1.090251 2.190928 3.448795 3.905286 9 H 3.434272 3.911653 3.479027 2.183153 1.090803 10 H 2.189040 3.388358 3.940523 3.439964 2.124581 11 O 5.815653 4.951229 3.982146 4.422867 5.456920 12 C 4.225817 3.750256 2.439485 1.405594 2.532557 13 H 4.934318 4.665876 3.452180 2.195108 2.836689 14 H 4.888987 4.153736 2.724883 2.211840 3.529909 15 C 3.686740 2.496107 1.389247 2.484813 3.768902 16 H 4.613686 3.478346 2.178232 2.815608 4.249260 17 H 4.045154 2.755574 2.168546 3.475039 4.640053 18 S 4.735455 4.017716 2.939244 3.099385 4.071008 19 O 5.003235 4.417785 3.105334 2.638518 3.640416 6 7 8 9 10 6 C 0.000000 7 H 2.187038 0.000000 8 H 3.435989 2.480432 0.000000 9 H 2.126894 4.300301 4.994447 0.000000 10 H 1.088207 2.468115 4.301459 2.493801 0.000000 11 O 6.017826 6.658349 5.246777 5.999847 6.909559 12 C 3.735869 5.312874 4.594546 2.750646 4.650806 13 H 4.160670 6.000867 5.579554 2.616149 4.911845 14 H 4.637419 5.963518 4.808212 3.827877 5.614834 15 C 4.206137 4.591163 2.734632 4.629047 5.278823 16 H 4.936784 5.573111 3.745568 4.942862 6.013147 17 H 4.849679 4.773451 2.572842 5.573880 5.889926 18 S 4.733060 5.668843 4.562933 4.576312 5.622724 19 O 4.651467 6.046764 5.151608 3.870640 5.520586 11 12 13 14 15 11 O 0.000000 12 C 4.330097 0.000000 13 H 4.983324 1.082639 0.000000 14 H 4.116475 1.085457 1.793371 0.000000 15 C 3.088854 2.856529 3.918922 2.640736 0.000000 16 H 3.032254 2.625907 3.617199 2.024002 1.088630 17 H 3.230054 3.938981 5.000707 3.657561 1.082859 18 S 1.424833 3.085530 3.727348 3.132278 2.451742 19 O 2.614179 2.059965 2.435058 2.179083 2.906514 16 17 18 19 16 H 0.000000 17 H 1.799962 0.000000 18 S 2.523669 3.010655 0.000000 19 O 2.626990 3.792651 1.462915 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 -2.745620 -1.044362 -0.439035 2 6 0 -1.762533 -1.468891 0.359560 3 6 0 -0.658117 -0.583126 0.756199 4 6 0 -0.836842 0.831770 0.463903 5 6 0 -1.927412 1.237739 -0.419277 6 6 0 -2.802465 0.343390 -0.887975 7 1 0 -3.546168 -1.709654 -0.765281 8 1 0 -1.760920 -2.476158 0.776763 9 1 0 -1.977634 2.293642 -0.688347 10 1 0 -3.589039 0.616718 -1.588538 11 8 0 3.067044 -0.953182 -0.601634 12 6 0 0.084910 1.723079 1.039781 13 1 0 0.097262 2.784641 0.827557 14 1 0 0.786153 1.464462 1.826924 15 6 0 0.558603 -1.089587 1.195624 16 1 0 1.257665 -0.503499 1.789703 17 1 0 0.739540 -2.153092 1.289447 18 16 0 1.898624 -0.138040 -0.623701 19 8 0 1.701956 1.227121 -0.136078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8291294 0.7040664 0.6152036 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4745886048 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.001058 0.002039 0.018229 Ang= -2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.559124385904E-02 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 1.0002 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 -0.016126793 0.010911945 -0.010102051 2 6 0.019296149 -0.008412457 0.010661460 3 6 0.018651165 -0.014946477 -0.005440963 4 6 0.027579130 0.022394954 0.031282080 5 6 0.022205335 0.012365672 0.009243956 6 6 -0.015001840 -0.015118006 -0.007657184 7 1 -0.000802848 0.000740412 0.000193235 8 1 0.002369255 -0.000514976 -0.001938682 9 1 0.000616575 0.000223714 0.000399530 10 1 -0.000948258 -0.000654630 0.000597496 11 8 -0.002554651 0.001083723 0.001323783 12 6 -0.028102842 -0.012145355 -0.018504158 13 1 -0.002258205 -0.001086737 -0.003096409 14 1 -0.003401915 -0.002806873 -0.000136172 15 6 -0.024136632 0.009212062 0.002110598 16 1 -0.001432921 -0.001539907 -0.003303018 17 1 -0.001065872 0.002577560 -0.001254687 18 16 0.003661366 0.006611162 0.006405968 19 8 0.001453801 -0.008895786 -0.010784780 ------------------------------------------------------------------- Cartesian Forces: Max 0.031282080 RMS 0.011434895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042439743 RMS 0.007128626 Search for a saddle point. Step number 20 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.35723 -0.00157 0.00677 0.01145 0.01356 Eigenvalues --- 0.01795 0.02083 0.02154 0.02260 0.02726 Eigenvalues --- 0.02989 0.03036 0.03225 0.03494 0.04713 Eigenvalues --- 0.06741 0.07545 0.08141 0.09208 0.10056 Eigenvalues --- 0.10918 0.11043 0.11119 0.12197 0.12849 Eigenvalues --- 0.14090 0.14930 0.15678 0.15866 0.16974 Eigenvalues --- 0.22020 0.23887 0.24782 0.25079 0.25670 Eigenvalues --- 0.26195 0.26380 0.26758 0.27752 0.28137 Eigenvalues --- 0.32576 0.40490 0.43436 0.49044 0.51455 Eigenvalues --- 0.52677 0.53198 0.55638 0.66364 0.71869 Eigenvalues --- 0.96779 Eigenvectors required to have negative eigenvalues: R16 A29 A21 R19 A23 1 0.64007 0.34731 0.26951 -0.26209 -0.24871 R7 D27 A11 D30 A28 1 -0.23522 0.16890 0.15663 0.14933 0.11700 RFO step: Lambda0=5.837992495D-04 Lambda=-1.26090822D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16656643 RMS(Int)= 0.01794489 Iteration 2 RMS(Cart)= 0.03615350 RMS(Int)= 0.00115830 Iteration 3 RMS(Cart)= 0.00104964 RMS(Int)= 0.00095201 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00095201 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52435 0.02008 0.00000 0.03082 0.03056 2.55491 R2 2.75837 -0.00422 0.00000 -0.01716 -0.01697 2.74141 R3 2.06138 0.00014 0.00000 -0.00133 -0.00133 2.06006 R4 2.77837 -0.00333 0.00000 -0.01438 -0.01485 2.76352 R5 2.06028 0.00011 0.00000 -0.00180 -0.00180 2.05848 R6 2.75103 0.00537 0.00000 0.01633 0.01613 2.76717 R7 2.62530 -0.02848 0.00000 -0.03020 -0.03020 2.59510 R8 2.76066 -0.00544 0.00000 -0.00470 -0.00442 2.75624 R9 2.65619 -0.04244 0.00000 -0.05642 -0.05642 2.59976 R10 2.52493 0.02167 0.00000 0.02912 0.02959 2.55452 R11 2.06132 0.00015 0.00000 -0.00121 -0.00121 2.06011 R12 2.05641 0.00019 0.00000 -0.00065 -0.00065 2.05576 R13 2.69254 -0.00288 0.00000 0.00090 0.00090 2.69345 R14 2.04589 -0.00096 0.00000 -0.00146 -0.00146 2.04443 R15 2.05122 -0.00151 0.00000 -0.00160 -0.00160 2.04962 R16 3.89277 0.00409 0.00000 0.08206 0.08206 3.97483 R17 2.05721 -0.00354 0.00000 -0.00416 -0.00416 2.05305 R18 2.04631 -0.00261 0.00000 0.00075 0.00075 2.04706 R19 2.76451 -0.01033 0.00000 -0.01667 -0.01667 2.74784 A1 2.11142 -0.00240 0.00000 0.00292 -0.00001 2.11142 A2 2.12359 0.00211 0.00000 -0.00419 -0.00291 2.12068 A3 2.04798 0.00029 0.00000 0.00181 0.00309 2.05107 A4 2.12074 -0.00097 0.00000 0.00403 0.00051 2.12125 A5 2.12172 0.00175 0.00000 -0.00476 -0.00310 2.11861 A6 2.04009 -0.00078 0.00000 0.00143 0.00310 2.04319 A7 2.02545 0.00461 0.00000 0.02285 0.01864 2.04409 A8 2.12186 -0.00527 0.00000 -0.00927 -0.00846 2.11340 A9 2.12392 0.00065 0.00000 -0.00254 -0.00172 2.12220 A10 2.07501 -0.00145 0.00000 -0.00406 -0.00679 2.06822 A11 2.04152 0.01477 0.00000 0.04678 0.04808 2.08960 A12 2.16641 -0.01338 0.00000 -0.04235 -0.04106 2.12535 A13 2.11176 0.00167 0.00000 0.00607 0.00407 2.11583 A14 2.04036 -0.00159 0.00000 0.00197 0.00297 2.04333 A15 2.13088 -0.00007 0.00000 -0.00807 -0.00707 2.12381 A16 2.09784 -0.00125 0.00000 0.00468 0.00248 2.10032 A17 2.05437 -0.00024 0.00000 0.00066 0.00154 2.05591 A18 2.13068 0.00151 0.00000 -0.00462 -0.00374 2.12694 A19 2.15189 -0.00372 0.00000 -0.00472 -0.00448 2.14741 A20 2.17691 -0.00009 0.00000 -0.01589 -0.01632 2.16059 A21 1.69939 -0.00015 0.00000 -0.03772 -0.03792 1.66147 A22 1.94808 0.00377 0.00000 0.02193 0.02204 1.97013 A23 1.68628 0.00206 0.00000 0.05341 0.05338 1.73966 A24 1.41967 -0.00095 0.00000 -0.02145 -0.02195 1.39772 A25 2.13974 0.00198 0.00000 0.00699 0.00696 2.14670 A26 2.13151 -0.00168 0.00000 -0.00363 -0.00366 2.12785 A27 1.95430 0.00037 0.00000 0.00169 0.00165 1.95595 A28 2.26393 0.00006 0.00000 0.00093 0.00093 2.26486 A29 2.11820 -0.00180 0.00000 0.00279 0.00279 2.12098 D1 -0.06265 0.00141 0.00000 0.10585 0.10525 0.04260 D2 3.03916 0.00153 0.00000 0.12745 0.12699 -3.11704 D3 3.10084 0.00109 0.00000 0.07581 0.07546 -3.10688 D4 -0.08053 0.00121 0.00000 0.09741 0.09720 0.01666 D5 -0.09297 0.00062 0.00000 0.05833 0.05807 -0.03491 D6 3.07398 -0.00006 0.00000 0.02690 0.02686 3.10084 D7 3.02763 0.00095 0.00000 0.08704 0.08663 3.11427 D8 -0.08860 0.00027 0.00000 0.05560 0.05543 -0.03318 D9 0.21216 -0.00100 0.00000 -0.18824 -0.18833 0.02382 D10 -2.76649 -0.00102 0.00000 -0.26278 -0.26295 -3.02944 D11 -2.89143 -0.00117 0.00000 -0.20873 -0.20904 -3.10047 D12 0.41311 -0.00119 0.00000 -0.28327 -0.28365 0.12946 D13 -0.21437 -0.00032 0.00000 0.11852 0.11868 -0.09569 D14 2.94960 0.00252 0.00000 0.10144 0.10116 3.05076 D15 2.76407 -0.00090 0.00000 0.19248 0.19303 2.95710 D16 -0.35515 0.00194 0.00000 0.17540 0.17550 -0.17964 D17 -2.78200 -0.00104 0.00000 0.02861 0.02799 -2.75401 D18 -0.02754 0.00121 0.00000 0.04531 0.04470 0.01716 D19 0.53172 -0.00138 0.00000 -0.05243 -0.05183 0.47990 D20 -2.99700 0.00087 0.00000 -0.03573 -0.03512 -3.03212 D21 0.07345 0.00131 0.00000 0.03286 0.03336 0.10681 D22 -3.04818 0.00056 0.00000 0.03452 0.03492 -3.01326 D23 -3.09224 -0.00135 0.00000 0.05251 0.05250 -3.03974 D24 0.06931 -0.00209 0.00000 0.05417 0.05406 0.12337 D25 3.05233 -0.00327 0.00000 -0.04105 -0.04104 3.01129 D26 -0.21987 -0.00338 0.00000 -0.02589 -0.02613 -0.24600 D27 1.25570 -0.00464 0.00000 -0.07884 -0.07867 1.17703 D28 -0.06559 -0.00046 0.00000 -0.05974 -0.05969 -0.12528 D29 2.94539 -0.00058 0.00000 -0.04458 -0.04478 2.90061 D30 -1.86222 -0.00184 0.00000 -0.09753 -0.09732 -1.95955 D31 0.08466 -0.00179 0.00000 -0.12649 -0.12630 -0.04164 D32 -3.08343 -0.00112 0.00000 -0.09356 -0.09371 3.10605 D33 -3.07795 -0.00103 0.00000 -0.12811 -0.12781 3.07743 D34 0.03715 -0.00035 0.00000 -0.09517 -0.09522 -0.05807 D35 -0.58312 -0.00392 0.00000 -0.23871 -0.23938 -0.82250 D36 -2.76313 -0.00054 0.00000 -0.23783 -0.23770 -3.00082 D37 1.58370 -0.00405 0.00000 -0.25231 -0.25177 1.33193 D38 -2.30496 0.00223 0.00000 0.25107 0.25107 -2.05389 Item Value Threshold Converged? Maximum Force 0.042440 0.000450 NO RMS Force 0.007129 0.000300 NO Maximum Displacement 0.803230 0.001800 NO RMS Displacement 0.180035 0.001200 NO Predicted change in Energy=-8.461343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005547 -0.937575 -0.446225 2 6 0 -1.863855 -1.493187 0.018250 3 6 0 -0.759679 -0.671927 0.513142 4 6 0 -0.955003 0.779309 0.513005 5 6 0 -2.171208 1.317799 -0.085504 6 6 0 -3.158534 0.503134 -0.520071 7 1 0 -3.840683 -1.550784 -0.785223 8 1 0 -1.733126 -2.573973 0.055468 9 1 0 -2.237721 2.401412 -0.184576 10 1 0 -4.083548 0.894272 -0.938165 11 8 0 2.970755 -0.922868 -0.694731 12 6 0 0.003730 1.596698 1.065594 13 1 0 -0.027151 2.675596 0.991697 14 1 0 0.805639 1.240458 1.703102 15 6 0 0.443350 -1.235897 0.860304 16 1 0 1.146863 -0.759227 1.537196 17 1 0 0.625276 -2.299695 0.767139 18 16 0 1.761341 -0.176884 -0.805806 19 8 0 1.466567 1.184503 -0.388525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351999 0.000000 3 C 2.456599 1.462393 0.000000 4 C 2.841222 2.497004 1.464321 0.000000 5 C 2.431657 2.829642 2.511932 1.458540 0.000000 6 C 1.450690 2.439524 2.864053 2.449299 1.351791 7 H 1.090136 2.134650 3.456982 3.929615 3.391979 8 H 2.132733 1.089300 2.185142 3.472652 3.918887 9 H 3.436111 3.917757 3.480924 2.182477 1.090164 10 H 2.181686 3.397311 3.950617 3.450638 2.136223 11 O 5.981485 4.920067 3.929130 4.446078 5.641944 12 C 4.214723 3.759281 2.456553 1.375736 2.476523 13 H 4.898314 4.658308 3.459989 2.164709 2.756984 14 H 4.887595 4.175852 2.742889 2.174592 3.473718 15 C 3.700122 2.469504 1.373267 2.477310 3.775160 16 H 4.605245 3.451133 2.165920 2.798911 4.237545 17 H 4.063312 2.721593 2.152265 3.470178 4.651192 18 S 4.840576 3.943827 2.887946 3.167349 4.268238 19 O 4.950389 4.292691 3.035705 2.615519 3.652806 6 7 8 9 10 6 C 0.000000 7 H 2.180416 0.000000 8 H 3.439712 2.489070 0.000000 9 H 2.136332 4.306985 5.006665 0.000000 10 H 1.087862 2.461844 4.305870 2.499289 0.000000 11 O 6.295408 6.840917 5.041373 6.199946 7.288652 12 C 3.702719 5.302045 4.629419 2.689720 4.605897 13 H 4.100073 5.963452 5.598648 2.519011 4.832374 14 H 4.604434 5.964151 4.869283 3.764729 5.567790 15 C 4.231220 4.599983 2.678667 4.637881 5.316476 16 H 4.935822 5.558400 3.712568 4.940603 6.018195 17 H 4.881596 4.787012 2.478662 5.585958 5.939908 18 S 4.974861 5.768076 4.324249 4.798546 5.943704 19 O 4.676871 5.983816 4.955936 3.904384 5.584810 11 12 13 14 15 11 O 0.000000 12 C 4.272024 0.000000 13 H 4.977994 1.081867 0.000000 14 H 3.888098 1.084611 1.805342 0.000000 15 C 2.983940 2.873848 3.941880 2.640814 0.000000 16 H 2.887015 2.660741 3.670680 2.035362 1.086429 17 H 3.087716 3.956927 5.022909 3.666230 1.083256 18 S 1.425311 3.120405 3.816591 3.035926 2.373718 19 O 2.607174 2.103392 2.521818 2.194279 2.909447 16 17 18 19 16 H 0.000000 17 H 1.799467 0.000000 18 S 2.491258 2.875957 0.000000 19 O 2.754759 3.766028 1.454094 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 -2.766686 -1.111567 -0.404422 2 6 0 -1.629733 -1.544054 0.185659 3 6 0 -0.597839 -0.610106 0.634579 4 6 0 -0.861960 0.817733 0.445497 5 6 0 -2.064327 1.213082 -0.279314 6 6 0 -2.983657 0.299311 -0.662971 7 1 0 -3.549653 -1.805839 -0.709945 8 1 0 -1.449958 -2.603769 0.362462 9 1 0 -2.176492 2.271694 -0.514299 10 1 0 -3.899498 0.586195 -1.175198 11 8 0 3.206197 -0.799500 -0.330565 12 6 0 0.021636 1.746803 0.944233 13 1 0 -0.056290 2.805713 0.736694 14 1 0 0.799874 1.514102 1.662966 15 6 0 0.607722 -1.061598 1.112741 16 1 0 1.245667 -0.469330 1.762798 17 1 0 0.845571 -2.117316 1.161010 18 16 0 1.971371 -0.139602 -0.597499 19 8 0 1.587292 1.243820 -0.367251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9623222 0.6899276 0.5896752 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6032979522 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.001016 -0.003340 -0.017823 Ang= 2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208353358983E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9999 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 -0.001576614 0.001030669 -0.000428602 2 6 0.002593792 -0.000728368 -0.000900081 3 6 0.003309982 -0.001603312 -0.000159225 4 6 0.006051223 0.004260489 0.013961301 5 6 0.004453439 0.000531829 -0.002057748 6 6 -0.001679277 -0.001178984 -0.000723354 7 1 -0.000083928 0.000050531 -0.000158772 8 1 0.000154673 -0.000026574 0.000300990 9 1 -0.000746437 0.000202675 0.001842682 10 1 0.000046927 -0.000095837 -0.000260660 11 8 -0.000393025 0.000053314 0.000538823 12 6 -0.007580320 -0.003781348 -0.005735964 13 1 -0.000683975 -0.000109283 -0.001397756 14 1 -0.000811705 -0.000169031 0.000585327 15 6 -0.006646526 0.001875371 -0.000021340 16 1 -0.000302781 -0.000837922 -0.000440683 17 1 -0.000132232 0.000894903 0.000029688 18 16 0.002230517 0.004539993 -0.000892864 19 8 0.001796268 -0.004909114 -0.004081759 ------------------------------------------------------------------- Cartesian Forces: Max 0.013961301 RMS 0.003068772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010804298 RMS 0.002310176 Search for a saddle point. Step number 21 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.31658 -0.00514 0.00562 0.01129 0.01354 Eigenvalues --- 0.01674 0.02035 0.02165 0.02344 0.02722 Eigenvalues --- 0.02909 0.03032 0.03199 0.03463 0.04702 Eigenvalues --- 0.06643 0.07398 0.08240 0.09199 0.09955 Eigenvalues --- 0.10923 0.11047 0.11114 0.12172 0.12863 Eigenvalues --- 0.14294 0.15071 0.15710 0.15949 0.17032 Eigenvalues --- 0.21965 0.23901 0.24775 0.25039 0.25650 Eigenvalues --- 0.26219 0.26390 0.26739 0.27784 0.28142 Eigenvalues --- 0.32631 0.41162 0.43573 0.49638 0.51584 Eigenvalues --- 0.52916 0.53416 0.57894 0.66760 0.71902 Eigenvalues --- 0.96895 Eigenvectors required to have negative eigenvalues: R16 A29 A21 R19 A23 1 0.64716 0.32463 0.29520 -0.26337 -0.24428 R7 D27 D30 A11 A28 1 -0.22293 0.15732 0.13839 0.12200 0.11872 RFO step: Lambda0=6.265098484D-04 Lambda=-7.93206618D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09524154 RMS(Int)= 0.01603273 Iteration 2 RMS(Cart)= 0.02798116 RMS(Int)= 0.00165127 Iteration 3 RMS(Cart)= 0.00054567 RMS(Int)= 0.00162737 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00162737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55491 0.00144 0.00000 -0.00071 -0.00157 2.55334 R2 2.74141 -0.00096 0.00000 0.00162 0.00071 2.74212 R3 2.06006 0.00009 0.00000 0.00087 0.00087 2.06093 R4 2.76352 -0.00029 0.00000 0.00235 0.00237 2.76589 R5 2.05848 0.00006 0.00000 0.00154 0.00154 2.06001 R6 2.76717 -0.00006 0.00000 -0.02238 -0.02145 2.74572 R7 2.59510 -0.00711 0.00000 -0.00478 -0.00478 2.59032 R8 2.75624 -0.00084 0.00000 0.00256 0.00337 2.75961 R9 2.59976 -0.01080 0.00000 -0.05311 -0.05311 2.54665 R10 2.55452 0.00192 0.00000 0.00057 0.00051 2.55502 R11 2.06011 0.00008 0.00000 0.00330 0.00330 2.06341 R12 2.05576 0.00003 0.00000 -0.00028 -0.00028 2.05548 R13 2.69345 -0.00032 0.00000 0.00468 0.00468 2.69813 R14 2.04443 0.00001 0.00000 0.01134 0.01134 2.05577 R15 2.04962 -0.00020 0.00000 0.00178 0.00178 2.05140 R16 3.97483 0.00566 0.00000 -0.15335 -0.15335 3.82149 R17 2.05305 -0.00084 0.00000 -0.00243 -0.00243 2.05062 R18 2.04706 -0.00090 0.00000 -0.00515 -0.00515 2.04190 R19 2.74784 -0.00383 0.00000 0.01492 0.01492 2.76276 A1 2.11142 -0.00068 0.00000 -0.00535 -0.00618 2.10524 A2 2.12068 0.00046 0.00000 0.01076 0.01117 2.13185 A3 2.05107 0.00022 0.00000 -0.00543 -0.00502 2.04605 A4 2.12125 0.00021 0.00000 0.00094 0.00105 2.12230 A5 2.11861 0.00015 0.00000 0.00967 0.00962 2.12823 A6 2.04319 -0.00036 0.00000 -0.01053 -0.01059 2.03260 A7 2.04409 0.00101 0.00000 0.01291 0.01430 2.05839 A8 2.11340 -0.00228 0.00000 -0.01157 -0.01330 2.10010 A9 2.12220 0.00127 0.00000 -0.00640 -0.00795 2.11426 A10 2.06822 -0.00144 0.00000 -0.01190 -0.01566 2.05256 A11 2.08960 0.00684 0.00000 0.03015 0.02127 2.11088 A12 2.12535 -0.00540 0.00000 -0.01917 -0.02674 2.09861 A13 2.11583 0.00138 0.00000 0.01501 0.01628 2.13211 A14 2.04333 -0.00080 0.00000 -0.01371 -0.01493 2.02841 A15 2.12381 -0.00057 0.00000 -0.00029 -0.00158 2.12224 A16 2.10032 -0.00043 0.00000 -0.00548 -0.00551 2.09481 A17 2.05591 0.00010 0.00000 -0.00479 -0.00478 2.05113 A18 2.12694 0.00033 0.00000 0.01029 0.01030 2.13724 A19 2.14741 -0.00211 0.00000 -0.00944 -0.01092 2.13649 A20 2.16059 0.00104 0.00000 0.02681 0.02351 2.18410 A21 1.66147 0.00502 0.00000 0.03414 0.03358 1.69505 A22 1.97013 0.00092 0.00000 -0.02901 -0.03070 1.93942 A23 1.73966 -0.00365 0.00000 -0.01394 -0.01373 1.72593 A24 1.39772 -0.00007 0.00000 0.08958 0.08818 1.48589 A25 2.14670 0.00070 0.00000 0.00574 0.00478 2.15148 A26 2.12785 -0.00033 0.00000 0.00555 0.00458 2.13243 A27 1.95595 -0.00035 0.00000 -0.03824 -0.03930 1.91665 A28 2.26486 -0.00028 0.00000 -0.02948 -0.02948 2.23537 A29 2.12098 0.00770 0.00000 0.00858 0.00858 2.12956 D1 0.04260 0.00000 0.00000 -0.02932 -0.02972 0.01288 D2 -3.11704 -0.00037 0.00000 -0.02353 -0.02356 -3.14061 D3 -3.10688 0.00014 0.00000 -0.03197 -0.03213 -3.13901 D4 0.01666 -0.00023 0.00000 -0.02617 -0.02597 -0.00931 D5 -0.03491 0.00029 0.00000 0.01469 0.01467 -0.02024 D6 3.10084 0.00009 0.00000 0.01864 0.01922 3.12006 D7 3.11427 0.00016 0.00000 0.01717 0.01689 3.13116 D8 -0.03318 -0.00004 0.00000 0.02112 0.02144 -0.01173 D9 0.02382 -0.00039 0.00000 -0.00350 -0.00343 0.02039 D10 -3.02944 -0.00052 0.00000 0.06055 0.06120 -2.96824 D11 -3.10047 -0.00005 0.00000 -0.00925 -0.00946 -3.10992 D12 0.12946 -0.00018 0.00000 0.05480 0.05518 0.18463 D13 -0.09569 0.00060 0.00000 0.05044 0.05062 -0.04507 D14 3.05076 0.00211 0.00000 0.26241 0.26469 -2.96774 D15 2.95710 0.00054 0.00000 -0.01423 -0.01484 2.94226 D16 -0.17964 0.00205 0.00000 0.19774 0.19923 0.01959 D17 -2.75401 0.00015 0.00000 -0.05653 -0.05653 -2.81053 D18 0.01716 0.00015 0.00000 -0.15570 -0.15534 -0.13818 D19 0.47990 0.00004 0.00000 0.00945 0.00909 0.48899 D20 -3.03212 0.00004 0.00000 -0.08973 -0.08973 -3.12184 D21 0.10681 -0.00032 0.00000 -0.06643 -0.06728 0.03953 D22 -3.01326 -0.00072 0.00000 -0.11893 -0.11987 -3.13314 D23 -3.03974 -0.00182 0.00000 -0.28281 -0.27964 2.96380 D24 0.12337 -0.00222 0.00000 -0.33531 -0.33223 -0.20886 D25 3.01129 0.00009 0.00000 -0.10261 -0.10312 2.90818 D26 -0.24600 -0.00162 0.00000 -0.23708 -0.23772 -0.48372 D27 1.17703 0.00162 0.00000 -0.10686 -0.10655 1.07048 D28 -0.12528 0.00163 0.00000 0.11648 0.11653 -0.00875 D29 2.90061 -0.00008 0.00000 -0.01799 -0.01807 2.88254 D30 -1.95955 0.00316 0.00000 0.11224 0.11310 -1.84645 D31 -0.04164 -0.00017 0.00000 0.03387 0.03474 -0.00690 D32 3.10605 0.00004 0.00000 0.02980 0.03000 3.13605 D33 3.07743 0.00024 0.00000 0.08865 0.08998 -3.11577 D34 -0.05807 0.00046 0.00000 0.08459 0.08525 0.02718 D35 -0.82250 -0.00120 0.00000 -0.10837 -0.11002 -0.93252 D36 -3.00082 0.00048 0.00000 -0.10460 -0.10447 -3.10529 D37 1.33193 -0.00090 0.00000 -0.08683 -0.08530 1.24662 D38 -2.05389 0.00120 0.00000 0.16735 0.16735 -1.88654 Item Value Threshold Converged? Maximum Force 0.010804 0.000450 NO RMS Force 0.002310 0.000300 NO Maximum Displacement 0.499763 0.001800 NO RMS Displacement 0.116716 0.001200 NO Predicted change in Energy=-5.096512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951455 -0.924910 -0.521310 2 6 0 -1.831067 -1.482908 -0.012365 3 6 0 -0.769809 -0.667993 0.580855 4 6 0 -0.964793 0.770907 0.632570 5 6 0 -2.183438 1.310476 0.035648 6 6 0 -3.131198 0.514930 -0.509258 7 1 0 -3.748737 -1.523649 -0.963186 8 1 0 -1.673364 -2.561552 -0.011143 9 1 0 -2.303041 2.394914 0.079888 10 1 0 -4.042912 0.911335 -0.950578 11 8 0 2.929598 -0.900668 -0.604016 12 6 0 0.043883 1.594888 0.978591 13 1 0 -0.002835 2.670693 0.823936 14 1 0 0.875236 1.328180 1.623683 15 6 0 0.437150 -1.231789 0.903828 16 1 0 1.138348 -0.780306 1.598104 17 1 0 0.606037 -2.297874 0.854000 18 16 0 1.668492 -0.268457 -0.824238 19 8 0 1.291370 1.114945 -0.538938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351168 0.000000 3 C 2.457713 1.463648 0.000000 4 C 2.855531 2.499211 1.452971 0.000000 5 C 2.428375 2.815931 2.491975 1.460324 0.000000 6 C 1.451066 2.434871 2.857238 2.462236 1.352060 7 H 1.090596 2.140835 3.462690 3.944840 3.388229 8 H 2.138314 1.090112 2.180009 3.467236 3.905761 9 H 3.435565 3.907528 3.461671 2.175721 1.091910 10 H 2.178840 3.391888 3.943700 3.464231 2.142335 11 O 5.881685 4.832493 3.891487 4.414702 5.607269 12 C 4.191794 3.737682 2.437400 1.347629 2.435362 13 H 4.840704 4.614568 3.434263 2.138030 2.688237 14 H 4.931630 4.231187 2.788973 2.162999 3.446397 15 C 3.688881 2.459122 1.370740 2.459637 3.752910 16 H 4.608613 3.450317 2.165288 2.785986 4.224559 17 H 4.053672 2.711869 2.150365 3.454555 4.633688 18 S 4.676174 3.792221 2.842398 3.183827 4.250858 19 O 4.707748 4.095820 2.946399 2.565359 3.527418 6 7 8 9 10 6 C 0.000000 7 H 2.177891 0.000000 8 H 3.440660 2.508147 0.000000 9 H 2.137118 4.305017 4.997133 0.000000 10 H 1.087715 2.452722 4.307928 2.507990 0.000000 11 O 6.224640 6.716939 4.929229 6.221663 7.212445 12 C 3.668943 5.280127 4.604836 2.637377 4.570649 13 H 4.026335 5.900686 5.555575 2.433231 4.750417 14 H 4.611109 6.017137 4.929304 3.690890 5.566755 15 C 4.216746 4.592665 2.657013 4.619578 5.301204 16 H 4.934332 5.567438 3.697059 4.922414 6.016883 17 H 4.872090 4.781803 2.452278 5.575324 5.930283 18 S 4.873389 5.562480 4.133692 4.866627 5.833353 19 O 4.463184 5.704809 4.752353 3.865366 5.354015 11 12 13 14 15 11 O 0.000000 12 C 4.130351 0.000000 13 H 4.836613 1.087868 0.000000 14 H 3.761756 1.085553 1.792469 0.000000 15 C 2.931814 2.854882 3.928019 2.695097 0.000000 16 H 2.841197 2.687601 3.716319 2.124993 1.085143 17 H 3.078463 3.935116 5.005825 3.716604 1.080529 18 S 1.427788 3.059674 3.761438 3.028336 2.330326 19 O 2.598215 2.022243 2.439825 2.212593 2.884168 16 17 18 19 16 H 0.000000 17 H 1.772021 0.000000 18 S 2.531952 2.839688 0.000000 19 O 2.860480 3.749306 1.461991 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 -2.656677 -1.155578 -0.465095 2 6 0 -1.531662 -1.553945 0.168388 3 6 0 -0.570348 -0.588832 0.703829 4 6 0 -0.872113 0.824963 0.558060 5 6 0 -2.088269 1.186204 -0.165138 6 6 0 -2.940931 0.255376 -0.649486 7 1 0 -3.380083 -1.866830 -0.865353 8 1 0 -1.296390 -2.607821 0.317845 9 1 0 -2.288790 2.254565 -0.268395 10 1 0 -3.850574 0.519109 -1.184385 11 8 0 3.201236 -0.672619 -0.251053 12 6 0 0.051192 1.763766 0.844871 13 1 0 -0.064078 2.804402 0.549496 14 1 0 0.859052 1.647489 1.560599 15 6 0 0.652553 -1.009403 1.158317 16 1 0 1.275691 -0.419701 1.822761 17 1 0 0.901143 -2.056386 1.256161 18 16 0 1.913228 -0.175798 -0.615443 19 8 0 1.420004 1.197949 -0.531963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9693134 0.7149001 0.6137141 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 338.7348072260 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.010766 -0.003964 -0.009552 Ang= 1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214792499287E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9999 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 -0.002434553 0.003428022 -0.002079085 2 6 0.003517834 -0.001319193 0.003198187 3 6 -0.003699331 -0.003606531 -0.001367880 4 6 -0.022198085 -0.016288623 -0.014511121 5 6 -0.001554623 0.002919356 0.003598061 6 6 -0.001100203 -0.003445726 -0.000528359 7 1 0.000505969 -0.000488108 0.000538722 8 1 -0.000809245 0.000293156 -0.000321450 9 1 -0.000427046 -0.000227624 -0.001463487 10 1 0.000320408 0.000641393 0.000485115 11 8 0.000929571 -0.000710733 0.000336131 12 6 0.023094574 0.022564825 0.012781834 13 1 0.000150224 -0.000092592 -0.001694496 14 1 0.000903313 -0.002034034 -0.000667756 15 6 0.003032950 -0.001748352 0.003215319 16 1 0.000131107 0.001155310 0.000202441 17 1 0.000492059 -0.001180609 -0.003151840 18 16 0.000000114 0.001104957 0.001554807 19 8 -0.000855036 -0.000964895 -0.000125142 ------------------------------------------------------------------- Cartesian Forces: Max 0.023094574 RMS 0.006410134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033406670 RMS 0.003837014 Search for a saddle point. Step number 22 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 13 17 18 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.27485 -0.02759 0.00747 0.01106 0.01323 Eigenvalues --- 0.01507 0.01972 0.02110 0.02243 0.02693 Eigenvalues --- 0.02835 0.03030 0.03150 0.03452 0.04721 Eigenvalues --- 0.06593 0.06826 0.08180 0.09330 0.10154 Eigenvalues --- 0.10923 0.11045 0.11119 0.12317 0.12939 Eigenvalues --- 0.14722 0.15206 0.15760 0.16000 0.17001 Eigenvalues --- 0.21001 0.23895 0.24789 0.25466 0.25643 Eigenvalues --- 0.26216 0.26390 0.26865 0.27810 0.28143 Eigenvalues --- 0.33068 0.41534 0.44230 0.49783 0.51689 Eigenvalues --- 0.52948 0.53520 0.60100 0.67132 0.72151 Eigenvalues --- 0.98174 Eigenvectors required to have negative eigenvalues: R16 A29 A21 R19 A23 1 0.57098 0.32718 0.30771 -0.25841 -0.22616 R7 D38 D30 D27 D37 1 -0.22585 -0.19360 0.18608 0.17816 0.15688 RFO step: Lambda0=2.027535022D-04 Lambda=-2.77352104D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.09713877 RMS(Int)= 0.00657494 Iteration 2 RMS(Cart)= 0.00985203 RMS(Int)= 0.00095614 Iteration 3 RMS(Cart)= 0.00011756 RMS(Int)= 0.00095509 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00095509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55334 0.00273 0.00000 0.03720 0.03698 2.59032 R2 2.74212 -0.00140 0.00000 -0.02762 -0.02801 2.71411 R3 2.06093 -0.00032 0.00000 -0.00139 -0.00139 2.05954 R4 2.76589 -0.00147 0.00000 -0.02750 -0.02733 2.73857 R5 2.06001 -0.00041 0.00000 -0.00335 -0.00335 2.05666 R6 2.74572 0.00492 0.00000 -0.00530 -0.00495 2.74077 R7 2.59032 0.00401 0.00000 0.01843 0.01843 2.60875 R8 2.75961 0.00202 0.00000 -0.03586 -0.03564 2.72397 R9 2.54665 0.03341 0.00000 0.14121 0.14121 2.68786 R10 2.55502 0.00147 0.00000 0.03497 0.03482 2.58984 R11 2.06341 -0.00024 0.00000 -0.00115 -0.00115 2.06226 R12 2.05548 -0.00023 0.00000 -0.00233 -0.00233 2.05315 R13 2.69813 0.00119 0.00000 0.00876 0.00876 2.70689 R14 2.05577 0.00014 0.00000 -0.00624 -0.00624 2.04953 R15 2.05140 0.00079 0.00000 0.00943 0.00943 2.06083 R16 3.82149 -0.00114 0.00000 -0.21097 -0.21097 3.61051 R17 2.05062 0.00069 0.00000 0.00162 0.00162 2.05224 R18 2.04190 0.00139 0.00000 0.00121 0.00121 2.04311 R19 2.76276 -0.00050 0.00000 -0.00362 -0.00362 2.75914 A1 2.10524 0.00070 0.00000 -0.00036 -0.00087 2.10437 A2 2.13185 -0.00115 0.00000 -0.00893 -0.00868 2.12317 A3 2.04605 0.00045 0.00000 0.00932 0.00957 2.05562 A4 2.12230 -0.00002 0.00000 -0.00918 -0.00916 2.11314 A5 2.12823 -0.00083 0.00000 -0.00292 -0.00298 2.12525 A6 2.03260 0.00086 0.00000 0.01225 0.01218 2.04478 A7 2.05839 -0.00025 0.00000 0.00611 0.00520 2.06359 A8 2.10010 0.00004 0.00000 -0.00492 -0.00641 2.09370 A9 2.11426 0.00013 0.00000 -0.01421 -0.01585 2.09840 A10 2.05256 -0.00037 0.00000 0.00958 0.00887 2.06143 A11 2.11088 -0.00059 0.00000 -0.04511 -0.04608 2.06480 A12 2.09861 0.00117 0.00000 0.01812 0.01614 2.11475 A13 2.13211 -0.00067 0.00000 -0.00697 -0.00683 2.12528 A14 2.02841 0.00145 0.00000 0.01511 0.01498 2.04338 A15 2.12224 -0.00077 0.00000 -0.00852 -0.00859 2.11364 A16 2.09481 0.00062 0.00000 -0.00100 -0.00142 2.09339 A17 2.05113 0.00051 0.00000 0.01022 0.01041 2.06154 A18 2.13724 -0.00113 0.00000 -0.00921 -0.00902 2.12822 A19 2.13649 -0.00065 0.00000 0.01532 0.01189 2.14839 A20 2.18410 -0.00027 0.00000 -0.00920 -0.01196 2.17214 A21 1.69505 0.00066 0.00000 0.07033 0.06964 1.76469 A22 1.93942 0.00123 0.00000 -0.03474 -0.03699 1.90243 A23 1.72593 0.00094 0.00000 0.02638 0.02500 1.75093 A24 1.48589 -0.00293 0.00000 0.01862 0.01904 1.50493 A25 2.15148 -0.00045 0.00000 -0.00315 -0.00574 2.14574 A26 2.13243 -0.00010 0.00000 -0.00228 -0.00488 2.12755 A27 1.91665 0.00137 0.00000 -0.04958 -0.05261 1.86405 A28 2.23537 0.00039 0.00000 -0.02610 -0.02610 2.20927 A29 2.12956 -0.00267 0.00000 0.04050 0.04050 2.17006 D1 0.01288 -0.00007 0.00000 -0.02022 -0.01985 -0.00696 D2 -3.14061 0.00005 0.00000 -0.00430 -0.00431 3.13827 D3 -3.13901 0.00011 0.00000 -0.01739 -0.01709 3.12709 D4 -0.00931 0.00024 0.00000 -0.00146 -0.00156 -0.01087 D5 -0.02024 0.00007 0.00000 -0.03540 -0.03517 -0.05540 D6 3.12006 0.00009 0.00000 -0.02631 -0.02643 3.09362 D7 3.13116 -0.00009 0.00000 -0.03800 -0.03772 3.09344 D8 -0.01173 -0.00007 0.00000 -0.02891 -0.02898 -0.04071 D9 0.02039 0.00002 0.00000 0.06647 0.06606 0.08645 D10 -2.96824 0.00060 0.00000 0.16244 0.16223 -2.80601 D11 -3.10992 -0.00008 0.00000 0.05146 0.05131 -3.05862 D12 0.18463 0.00049 0.00000 0.14744 0.14747 0.33211 D13 -0.04507 0.00002 0.00000 -0.05831 -0.05852 -0.10359 D14 -2.96774 -0.00116 0.00000 0.02809 0.02670 -2.94104 D15 2.94226 -0.00057 0.00000 -0.15423 -0.15408 2.78818 D16 0.01959 -0.00175 0.00000 -0.06783 -0.06886 -0.04928 D17 -2.81053 -0.00048 0.00000 0.06339 0.06325 -2.74728 D18 -0.13818 0.00207 0.00000 -0.09698 -0.09580 -0.23397 D19 0.48899 0.00014 0.00000 0.16065 0.15947 0.64845 D20 -3.12184 0.00270 0.00000 0.00028 0.00042 -3.12142 D21 0.03953 -0.00002 0.00000 0.00526 0.00542 0.04494 D22 -3.13314 0.00019 0.00000 -0.00845 -0.00808 -3.14121 D23 2.96380 0.00093 0.00000 -0.08879 -0.09051 2.87330 D24 -0.20886 0.00114 0.00000 -0.10250 -0.10400 -0.31286 D25 2.90818 -0.00127 0.00000 0.06545 0.06596 2.97413 D26 -0.48372 0.00049 0.00000 -0.09133 -0.09036 -0.57407 D27 1.07048 -0.00268 0.00000 -0.02014 -0.02035 1.05013 D28 -0.00875 -0.00228 0.00000 0.15546 0.15512 0.14637 D29 2.88254 -0.00052 0.00000 -0.00132 -0.00120 2.88134 D30 -1.84645 -0.00370 0.00000 0.06987 0.06881 -1.77764 D31 -0.00690 -0.00005 0.00000 0.04244 0.04207 0.03517 D32 3.13605 -0.00007 0.00000 0.03287 0.03298 -3.11416 D33 -3.11577 -0.00031 0.00000 0.05647 0.05569 -3.06009 D34 0.02718 -0.00033 0.00000 0.04690 0.04660 0.07378 D35 -0.93252 -0.00125 0.00000 0.21169 0.21181 -0.72071 D36 -3.10529 -0.00099 0.00000 0.16947 0.16860 -2.93669 D37 1.24662 -0.00181 0.00000 0.20297 0.20372 1.45034 D38 -1.88654 0.00048 0.00000 -0.19864 -0.19864 -2.08518 Item Value Threshold Converged? Maximum Force 0.033407 0.000450 NO RMS Force 0.003837 0.000300 NO Maximum Displacement 0.461730 0.001800 NO RMS Displacement 0.098477 0.001200 NO Predicted change in Energy=-8.551493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.943169 -0.939587 -0.531591 2 6 0 -1.842980 -1.497672 0.065940 3 6 0 -0.804728 -0.668580 0.644543 4 6 0 -1.009540 0.766946 0.673603 5 6 0 -2.172456 1.300680 0.009852 6 6 0 -3.097371 0.487122 -0.590884 7 1 0 -3.722966 -1.553894 -0.981418 8 1 0 -1.707895 -2.576004 0.124510 9 1 0 -2.309812 2.382831 0.041896 10 1 0 -3.961693 0.887448 -1.113501 11 8 0 2.794130 -0.925422 -0.848353 12 6 0 0.094893 1.599160 1.006387 13 1 0 0.074193 2.678875 0.906031 14 1 0 0.888880 1.322264 1.700796 15 6 0 0.449338 -1.196585 0.877543 16 1 0 1.140289 -0.778999 1.603906 17 1 0 0.636300 -2.260948 0.844329 18 16 0 1.555613 -0.206218 -0.874044 19 8 0 1.326441 1.149748 -0.383474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370736 0.000000 3 C 2.455537 1.449187 0.000000 4 C 2.846694 2.488447 1.450354 0.000000 5 C 2.430217 2.818240 2.480221 1.441462 0.000000 6 C 1.436243 2.438099 2.849235 2.456882 1.370485 7 H 1.089863 2.152781 3.455957 3.935489 3.396365 8 H 2.152726 1.088337 2.173571 3.458976 3.906104 9 H 3.430523 3.908556 3.455368 2.168144 1.091303 10 H 2.171191 3.401298 3.934256 3.453038 2.152685 11 O 5.746054 4.760902 3.904675 4.432648 5.509902 12 C 4.247403 3.772289 2.466352 1.422357 2.494603 13 H 4.925900 4.671707 3.470782 2.209971 2.783880 14 H 4.978365 4.252982 2.819120 2.228789 3.497361 15 C 3.682501 2.450321 1.380493 2.454663 3.723309 16 H 4.610939 3.432451 2.171557 2.806630 4.223784 17 H 4.056076 2.708378 2.156877 3.450519 4.612013 18 S 4.571011 3.755244 2.844485 3.149963 4.117100 19 O 4.755715 4.154038 2.984127 2.592442 3.524168 6 7 8 9 10 6 C 0.000000 7 H 2.170169 0.000000 8 H 3.438775 2.515610 0.000000 9 H 2.148109 4.306040 4.995915 0.000000 10 H 1.086481 2.456541 4.313674 2.509945 0.000000 11 O 6.063939 6.548681 4.892761 6.147138 6.999854 12 C 3.738778 5.335651 4.632466 2.706842 4.632101 13 H 4.135620 5.991428 5.603603 2.553008 4.855522 14 H 4.673271 6.060997 4.942106 3.756113 5.624713 15 C 4.191694 4.581651 2.668991 4.596024 5.269217 16 H 4.937401 5.561979 3.678313 4.933583 6.015943 17 H 4.853044 4.778753 2.472378 5.557712 5.906526 18 S 4.712872 5.448959 4.154935 4.741691 5.629753 19 O 4.477969 5.758795 4.831818 3.863129 5.344727 11 12 13 14 15 11 O 0.000000 12 C 4.135149 0.000000 13 H 4.844263 1.084567 0.000000 14 H 3.896182 1.090545 1.770808 0.000000 15 C 2.924089 2.821067 3.893679 2.686176 0.000000 16 H 2.961453 2.665618 3.685171 2.118467 1.085999 17 H 3.050415 3.901259 4.972085 3.692796 1.081170 18 S 1.432424 2.988162 3.699599 3.067669 2.296242 19 O 2.583903 1.910600 2.359910 2.136680 2.804416 16 17 18 19 16 H 0.000000 17 H 1.739866 0.000000 18 S 2.576977 2.831936 0.000000 19 O 2.775679 3.690073 1.460076 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 -2.634957 -1.148241 -0.451015 2 6 0 -1.553273 -1.526805 0.301027 3 6 0 -0.605152 -0.547702 0.793537 4 6 0 -0.887057 0.856344 0.563951 5 6 0 -2.025105 1.195863 -0.252986 6 6 0 -2.859558 0.235646 -0.762791 7 1 0 -3.346392 -1.877897 -0.837361 8 1 0 -1.366056 -2.569283 0.551363 9 1 0 -2.221385 2.257071 -0.415017 10 1 0 -3.703456 0.486678 -1.399393 11 8 0 3.101401 -0.817850 -0.404366 12 6 0 0.144714 1.801761 0.818376 13 1 0 0.074388 2.845990 0.533904 14 1 0 0.899533 1.696307 1.598388 15 6 0 0.654744 -0.947592 1.191671 16 1 0 1.267943 -0.371062 1.877961 17 1 0 0.899575 -1.988302 1.352630 18 16 0 1.831797 -0.194251 -0.630349 19 8 0 1.496220 1.206958 -0.394073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8978692 0.7350146 0.6311605 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.1815402545 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.012469 -0.001091 0.009183 Ang= 1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.673299566188E-03 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 1.0000 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 0.009107715 -0.003883449 0.004076391 2 6 -0.011097535 0.004180180 -0.002359246 3 6 -0.004747381 0.011114709 -0.008740217 4 6 0.026411209 0.006376493 -0.004304294 5 6 -0.007713400 -0.001991385 0.003124178 6 6 0.005779962 0.004573227 0.005535268 7 1 0.000779436 -0.000810725 0.000452905 8 1 -0.001089864 0.000181741 -0.000760868 9 1 0.000361946 -0.000285198 -0.002551101 10 1 0.000088589 0.001000865 0.000875000 11 8 -0.001163228 -0.000786741 0.000247806 12 6 -0.006488996 -0.013426757 -0.004341898 13 1 -0.002838174 -0.001201897 -0.007315222 14 1 -0.004200910 -0.004839624 0.000734444 15 6 0.013045576 -0.003409070 0.003215014 16 1 0.000230844 0.003340296 -0.001447481 17 1 -0.000548991 -0.001593080 -0.005527287 18 16 0.002713089 -0.023636754 0.007539488 19 8 -0.018629884 0.025097168 0.011547120 ------------------------------------------------------------------- Cartesian Forces: Max 0.026411209 RMS 0.008089313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.037134327 RMS 0.008458006 Search for a saddle point. Step number 23 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.27306 -0.00035 0.00743 0.01127 0.01321 Eigenvalues --- 0.01786 0.02014 0.02200 0.02295 0.02697 Eigenvalues --- 0.02868 0.03040 0.03190 0.03557 0.04731 Eigenvalues --- 0.06627 0.07331 0.08262 0.09567 0.10220 Eigenvalues --- 0.10923 0.11042 0.11122 0.12359 0.13134 Eigenvalues --- 0.14870 0.15135 0.15658 0.15968 0.16818 Eigenvalues --- 0.21409 0.23911 0.24790 0.25632 0.25735 Eigenvalues --- 0.26223 0.26381 0.27017 0.27878 0.28141 Eigenvalues --- 0.34957 0.41710 0.44475 0.49760 0.51733 Eigenvalues --- 0.52923 0.53490 0.61364 0.67176 0.72169 Eigenvalues --- 0.97886 Eigenvectors required to have negative eigenvalues: R16 A29 A21 R19 A23 1 0.64353 0.30074 0.26937 -0.25158 -0.23198 R7 D27 D30 A11 A28 1 -0.22630 0.18160 0.15336 0.13053 0.12550 RFO step: Lambda0=9.303623289D-03 Lambda=-1.32259533D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.09631380 RMS(Int)= 0.01142632 Iteration 2 RMS(Cart)= 0.02497936 RMS(Int)= 0.00110679 Iteration 3 RMS(Cart)= 0.00065292 RMS(Int)= 0.00103004 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00103004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59032 -0.01137 0.00000 -0.01140 -0.01166 2.57866 R2 2.71411 0.00063 0.00000 0.01104 0.01070 2.72481 R3 2.05954 -0.00029 0.00000 0.00003 0.00003 2.05957 R4 2.73857 0.00111 0.00000 0.01071 0.01077 2.74934 R5 2.05666 -0.00036 0.00000 0.00090 0.00090 2.05756 R6 2.74077 -0.00858 0.00000 0.02478 0.02511 2.76588 R7 2.60875 0.01156 0.00000 -0.01332 -0.01332 2.59543 R8 2.72397 -0.00125 0.00000 0.01845 0.01870 2.74267 R9 2.68786 -0.03280 0.00000 -0.06789 -0.06789 2.61998 R10 2.58984 -0.00993 0.00000 -0.01175 -0.01183 2.57802 R11 2.06226 -0.00040 0.00000 -0.00151 -0.00151 2.06075 R12 2.05315 -0.00012 0.00000 0.00140 0.00140 2.05455 R13 2.70689 -0.00061 0.00000 -0.00892 -0.00892 2.69797 R14 2.04953 -0.00047 0.00000 -0.00475 -0.00475 2.04479 R15 2.06083 -0.00136 0.00000 -0.00643 -0.00643 2.05440 R16 3.61051 -0.02523 0.00000 0.24474 0.24474 3.85525 R17 2.05224 0.00046 0.00000 -0.00214 -0.00214 2.05010 R18 2.04311 0.00164 0.00000 0.00214 0.00214 2.04526 R19 2.75914 0.02031 0.00000 -0.01716 -0.01716 2.74198 A1 2.10437 0.00066 0.00000 0.00490 0.00433 2.10869 A2 2.12317 -0.00155 0.00000 -0.00465 -0.00437 2.11880 A3 2.05562 0.00087 0.00000 -0.00020 0.00007 2.05569 A4 2.11314 -0.00044 0.00000 0.00745 0.00727 2.12041 A5 2.12525 -0.00111 0.00000 -0.00788 -0.00780 2.11745 A6 2.04478 0.00154 0.00000 0.00045 0.00053 2.04532 A7 2.06359 -0.00101 0.00000 -0.01010 -0.01112 2.05247 A8 2.09370 0.00328 0.00000 0.01124 0.00976 2.10345 A9 2.09840 -0.00285 0.00000 0.01992 0.01840 2.11680 A10 2.06143 0.00131 0.00000 0.00451 0.00344 2.06487 A11 2.06480 -0.00623 0.00000 0.03431 0.03262 2.09741 A12 2.11475 0.00467 0.00000 -0.00987 -0.01214 2.10261 A13 2.12528 -0.00121 0.00000 -0.00308 -0.00298 2.12230 A14 2.04338 0.00167 0.00000 0.00255 0.00227 2.04565 A15 2.11364 -0.00050 0.00000 0.00180 0.00153 2.11517 A16 2.09339 0.00047 0.00000 0.00394 0.00356 2.09695 A17 2.06154 0.00095 0.00000 -0.00075 -0.00060 2.06094 A18 2.12822 -0.00141 0.00000 -0.00310 -0.00295 2.12528 A19 2.14839 -0.00264 0.00000 0.01582 0.01405 2.16244 A20 2.17214 0.00011 0.00000 -0.01507 -0.01903 2.15311 A21 1.76469 -0.02112 0.00000 -0.07496 -0.07549 1.68920 A22 1.90243 0.00517 0.00000 0.04191 0.04023 1.94266 A23 1.75093 0.01830 0.00000 0.02037 0.02065 1.77158 A24 1.50493 -0.00072 0.00000 -0.05456 -0.05621 1.44872 A25 2.14574 -0.00065 0.00000 0.01367 0.01069 2.15642 A26 2.12755 -0.00088 0.00000 0.00698 0.00399 2.13154 A27 1.86405 0.00372 0.00000 0.05449 0.05124 1.91528 A28 2.20927 0.00278 0.00000 0.03778 0.03778 2.24705 A29 2.17006 -0.03713 0.00000 -0.03002 -0.03002 2.14005 D1 -0.00696 0.00100 0.00000 0.02502 0.02565 0.01869 D2 3.13827 0.00205 0.00000 0.02292 0.02320 -3.12172 D3 3.12709 -0.00017 0.00000 0.03299 0.03347 -3.12263 D4 -0.01087 0.00088 0.00000 0.03089 0.03101 0.02015 D5 -0.05540 -0.00068 0.00000 0.03616 0.03660 -0.01881 D6 3.09362 -0.00091 0.00000 0.02304 0.02297 3.11659 D7 3.09344 0.00046 0.00000 0.02852 0.02908 3.12252 D8 -0.04071 0.00022 0.00000 0.01539 0.01545 -0.02526 D9 0.08645 0.00091 0.00000 -0.07816 -0.07846 0.00799 D10 -2.80601 0.00392 0.00000 -0.17463 -0.17461 -2.98062 D11 -3.05862 -0.00010 0.00000 -0.07617 -0.07612 -3.13474 D12 0.33211 0.00290 0.00000 -0.17264 -0.17227 0.15984 D13 -0.10359 -0.00317 0.00000 0.06969 0.06976 -0.03382 D14 -2.94104 -0.00316 0.00000 -0.02988 -0.03109 -2.97213 D15 2.78818 -0.00528 0.00000 0.16513 0.16537 2.95355 D16 -0.04928 -0.00526 0.00000 0.06557 0.06452 0.01524 D17 -2.74728 -0.00324 0.00000 -0.05857 -0.05842 -2.80571 D18 -0.23397 0.00228 0.00000 0.10633 0.10756 -0.12642 D19 0.64845 -0.00047 0.00000 -0.15264 -0.15388 0.49458 D20 -3.12142 0.00506 0.00000 0.01225 0.01211 -3.10932 D21 0.04494 0.00366 0.00000 -0.00997 -0.01008 0.03486 D22 -3.14121 0.00261 0.00000 0.02216 0.02239 -3.11882 D23 2.87330 0.00164 0.00000 0.10069 0.09924 2.97254 D24 -0.31286 0.00059 0.00000 0.13282 0.13172 -0.18114 D25 2.97413 -0.01242 0.00000 -0.00507 -0.00515 2.96899 D26 -0.57407 -0.00277 0.00000 0.14253 0.14228 -0.43179 D27 1.05013 -0.01838 0.00000 0.01934 0.02032 1.07045 D28 0.14637 -0.01172 0.00000 -0.11073 -0.11125 0.03512 D29 2.88134 -0.00207 0.00000 0.03686 0.03618 2.91752 D30 -1.77764 -0.01767 0.00000 -0.08633 -0.08578 -1.86342 D31 0.03517 -0.00169 0.00000 -0.04356 -0.04389 -0.00872 D32 -3.11416 -0.00143 0.00000 -0.02991 -0.02974 3.13929 D33 -3.06009 -0.00065 0.00000 -0.07699 -0.07766 -3.13775 D34 0.07378 -0.00039 0.00000 -0.06333 -0.06351 0.01027 D35 -0.72071 -0.00723 0.00000 -0.22942 -0.23141 -0.95212 D36 -2.93669 -0.00343 0.00000 -0.22624 -0.22646 3.12003 D37 1.45034 -0.00841 0.00000 -0.25940 -0.25719 1.19315 D38 -2.08518 0.00169 0.00000 0.20472 0.20472 -1.88046 Item Value Threshold Converged? Maximum Force 0.037134 0.000450 NO RMS Force 0.008458 0.000300 NO Maximum Displacement 0.478447 0.001800 NO RMS Displacement 0.105745 0.001200 NO Predicted change in Energy=-3.734116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.967705 -0.924419 -0.519040 2 6 0 -1.832323 -1.486377 -0.011938 3 6 0 -0.779329 -0.673118 0.576710 4 6 0 -0.983677 0.775639 0.616534 5 6 0 -2.197138 1.315887 0.031655 6 6 0 -3.152410 0.505571 -0.508680 7 1 0 -3.763267 -1.536343 -0.943847 8 1 0 -1.676283 -2.563760 -0.032173 9 1 0 -2.320847 2.399163 0.051706 10 1 0 -4.063378 0.907149 -0.945629 11 8 0 2.962866 -0.895662 -0.595170 12 6 0 0.057981 1.616658 0.976849 13 1 0 0.024980 2.693869 0.880044 14 1 0 0.894754 1.301053 1.594974 15 6 0 0.430486 -1.232120 0.908692 16 1 0 1.128883 -0.780285 1.605125 17 1 0 0.605506 -2.298872 0.855899 18 16 0 1.702887 -0.262369 -0.818168 19 8 0 1.315478 1.109500 -0.547472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364566 0.000000 3 C 2.460246 1.454886 0.000000 4 C 2.848875 2.496376 1.463639 0.000000 5 C 2.432284 2.826247 2.502680 1.451357 0.000000 6 C 1.441907 2.440745 2.863370 2.458138 1.364228 7 H 1.089877 2.144643 3.458488 3.937787 3.396996 8 H 2.142953 1.088812 2.179402 3.471615 3.914974 9 H 3.433712 3.916648 3.477185 2.177816 1.090502 10 H 2.176492 3.402697 3.949650 3.455749 2.145926 11 O 5.931129 4.866512 3.927703 4.453838 5.648849 12 C 4.224870 3.765604 2.470682 1.386431 2.463618 13 H 4.899551 4.660436 3.474985 2.183216 2.748892 14 H 4.933596 4.217687 2.781504 2.182180 3.464676 15 C 3.698756 2.456118 1.373444 2.473117 3.763767 16 H 4.616805 3.447057 2.170345 2.803769 4.234638 17 H 4.067852 2.712251 2.153786 3.469210 4.647653 18 S 4.726756 3.826998 2.876768 3.217679 4.292236 19 O 4.741655 4.115097 2.971485 2.598555 3.566014 6 7 8 9 10 6 C 0.000000 7 H 2.175300 0.000000 8 H 3.439012 2.498447 0.000000 9 H 2.142713 4.308122 5.005308 0.000000 10 H 1.087222 2.461854 4.310433 2.501439 0.000000 11 O 6.274355 6.765568 4.961977 6.260346 7.262303 12 C 3.707818 5.313419 4.636992 2.669649 4.602708 13 H 4.100367 5.964234 5.600812 2.505174 4.820801 14 H 4.630085 6.016110 4.918802 3.731971 5.585059 15 C 4.226778 4.594781 2.664014 4.635782 5.311289 16 H 4.944802 5.567945 3.705467 4.941927 6.026056 17 H 4.883535 4.786096 2.462803 5.593014 5.943278 18 S 4.925386 5.614058 4.163290 4.902129 5.885052 19 O 4.508686 5.740318 4.765397 3.904498 5.397366 11 12 13 14 15 11 O 0.000000 12 C 4.149861 0.000000 13 H 4.867458 1.082055 0.000000 14 H 3.728186 1.087141 1.790968 0.000000 15 C 2.964414 2.873837 3.946979 2.665238 0.000000 16 H 2.866723 2.699425 3.716731 2.094489 1.084865 17 H 3.103505 3.955476 5.026435 3.686374 1.082303 18 S 1.427702 3.075474 3.799820 2.986741 2.354032 19 O 2.595541 2.040113 2.492671 2.191752 2.895998 16 17 18 19 16 H 0.000000 17 H 1.772391 0.000000 18 S 2.543632 2.855537 0.000000 19 O 2.870501 3.753733 1.450995 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 -2.683756 -1.146539 -0.466533 2 6 0 -1.544603 -1.554456 0.164320 3 6 0 -0.587181 -0.597755 0.697950 4 6 0 -0.892948 0.825278 0.543930 5 6 0 -2.103718 1.196270 -0.165182 6 6 0 -2.966909 0.255808 -0.646378 7 1 0 -3.408473 -1.864423 -0.850275 8 1 0 -1.313719 -2.611253 0.288358 9 1 0 -2.302801 2.261328 -0.288512 10 1 0 -3.875709 0.530624 -1.176104 11 8 0 3.224673 -0.677570 -0.245577 12 6 0 0.064891 1.780643 0.847270 13 1 0 -0.036473 2.832276 0.613527 14 1 0 0.883070 1.607451 1.541865 15 6 0 0.636337 -1.018535 1.158705 16 1 0 1.259130 -0.433196 1.826867 17 1 0 0.887331 -2.067357 1.250106 18 16 0 1.939578 -0.173739 -0.610291 19 8 0 1.443043 1.187581 -0.535132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9657988 0.7030170 0.6038833 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 337.6400865142 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.013312 0.002032 -0.007860 Ang= -1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247241097293E-02 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9999 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 0.008084774 -0.005260693 0.003844503 2 6 -0.009610055 0.003047139 -0.004018936 3 6 0.001823240 0.006523337 -0.000882199 4 6 0.014031380 0.003986826 -0.001636711 5 6 -0.008145519 -0.004564285 -0.001918794 6 6 0.006000647 0.006591604 0.003823876 7 1 0.000460827 -0.000265814 -0.000155921 8 1 -0.000711043 0.000092074 0.000418893 9 1 -0.000126035 -0.000215546 -0.000473924 10 1 0.000106940 0.000336233 0.000406558 11 8 -0.000324267 -0.000361491 0.000401873 12 6 -0.007278325 -0.008890496 0.003478918 13 1 -0.001739940 -0.000801170 -0.004536397 14 1 -0.000910433 -0.001147489 -0.000563109 15 6 0.001214882 -0.000542972 0.002522805 16 1 -0.000417796 0.001428972 -0.000454316 17 1 -0.000052161 -0.000026219 -0.002975906 18 16 0.001384178 -0.006070271 0.000912122 19 8 -0.003791292 0.006140262 0.001806666 ------------------------------------------------------------------- Cartesian Forces: Max 0.014031380 RMS 0.004103519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015873903 RMS 0.002962920 Search for a saddle point. Step number 24 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 13 17 18 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.25686 -0.00889 0.00946 0.01096 0.01197 Eigenvalues --- 0.01422 0.01580 0.02084 0.02270 0.02709 Eigenvalues --- 0.02875 0.03051 0.03187 0.03456 0.04727 Eigenvalues --- 0.06638 0.07272 0.08261 0.09467 0.10276 Eigenvalues --- 0.10924 0.11042 0.11144 0.12392 0.12889 Eigenvalues --- 0.14598 0.15262 0.15723 0.15996 0.16964 Eigenvalues --- 0.21502 0.23915 0.24792 0.25651 0.26031 Eigenvalues --- 0.26242 0.26414 0.27418 0.28066 0.28146 Eigenvalues --- 0.36139 0.41915 0.45594 0.49834 0.51755 Eigenvalues --- 0.52953 0.53523 0.62684 0.68038 0.72682 Eigenvalues --- 0.99520 Eigenvectors required to have negative eigenvalues: R16 A29 A21 R19 R7 1 -0.63965 -0.30152 -0.25544 0.24881 0.22284 A23 D27 D30 A11 D38 1 0.19449 -0.18687 -0.15928 -0.13219 0.12952 RFO step: Lambda0=2.939645279D-04 Lambda=-8.91443421D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10130953 RMS(Int)= 0.01977015 Iteration 2 RMS(Cart)= 0.03223458 RMS(Int)= 0.00194836 Iteration 3 RMS(Cart)= 0.00091947 RMS(Int)= 0.00175704 Iteration 4 RMS(Cart)= 0.00000559 RMS(Int)= 0.00175704 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00175704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57866 -0.00978 0.00000 0.00417 0.00406 2.58272 R2 2.72481 0.00180 0.00000 0.00158 0.00127 2.72608 R3 2.05957 -0.00013 0.00000 -0.00033 -0.00033 2.05924 R4 2.74934 0.00180 0.00000 0.00454 0.00474 2.75408 R5 2.05756 -0.00020 0.00000 0.00179 0.00179 2.05935 R6 2.76588 -0.00659 0.00000 0.01981 0.02013 2.78600 R7 2.59543 0.00009 0.00000 -0.01633 -0.01633 2.57910 R8 2.74267 0.00096 0.00000 0.00536 0.00546 2.74812 R9 2.61998 -0.01587 0.00000 -0.01840 -0.01840 2.60158 R10 2.57802 -0.00922 0.00000 0.00660 0.00640 2.58441 R11 2.06075 -0.00021 0.00000 0.00088 0.00088 2.06163 R12 2.05455 -0.00013 0.00000 0.00050 0.00050 2.05505 R13 2.69797 -0.00006 0.00000 -0.00528 -0.00528 2.69269 R14 2.04479 -0.00034 0.00000 0.01369 0.01369 2.05847 R15 2.05440 -0.00069 0.00000 -0.01703 -0.01703 2.03737 R16 3.85525 -0.00394 0.00000 0.14563 0.14563 4.00089 R17 2.05010 0.00003 0.00000 -0.00434 -0.00434 2.04576 R18 2.04526 0.00016 0.00000 -0.00336 -0.00336 2.04189 R19 2.74198 0.00612 0.00000 -0.01523 -0.01523 2.72675 A1 2.10869 0.00042 0.00000 -0.00170 -0.00206 2.10664 A2 2.11880 -0.00066 0.00000 0.00987 0.00984 2.12864 A3 2.05569 0.00024 0.00000 -0.00817 -0.00818 2.04751 A4 2.12041 -0.00009 0.00000 0.00694 0.00623 2.12665 A5 2.11745 -0.00040 0.00000 0.00741 0.00625 2.12371 A6 2.04532 0.00049 0.00000 -0.01427 -0.01537 2.02994 A7 2.05247 -0.00053 0.00000 -0.00320 -0.00391 2.04855 A8 2.10345 0.00171 0.00000 -0.00332 -0.00516 2.09830 A9 2.11680 -0.00127 0.00000 0.01997 0.01818 2.13498 A10 2.06487 0.00014 0.00000 -0.00594 -0.00558 2.05929 A11 2.09741 -0.00245 0.00000 0.01804 0.01750 2.11491 A12 2.10261 0.00235 0.00000 -0.00488 -0.00542 2.09719 A13 2.12230 -0.00027 0.00000 0.00661 0.00576 2.12806 A14 2.04565 0.00049 0.00000 -0.01319 -0.01414 2.03151 A15 2.11517 -0.00023 0.00000 0.00573 0.00472 2.11990 A16 2.09695 0.00031 0.00000 -0.00051 -0.00088 2.09607 A17 2.06094 0.00029 0.00000 -0.00752 -0.00740 2.05354 A18 2.12528 -0.00060 0.00000 0.00813 0.00824 2.13352 A19 2.16244 -0.00224 0.00000 -0.03954 -0.04770 2.11474 A20 2.15311 0.00045 0.00000 0.02726 0.02433 2.17744 A21 1.68920 -0.00459 0.00000 -0.00898 -0.01206 1.67714 A22 1.94266 0.00246 0.00000 0.04505 0.04539 1.98805 A23 1.77158 0.00341 0.00000 -0.20519 -0.21062 1.56095 A24 1.44872 -0.00069 0.00000 0.09052 0.08982 1.53854 A25 2.15642 -0.00090 0.00000 0.00562 0.00279 2.15921 A26 2.13154 -0.00027 0.00000 0.00394 0.00111 2.13264 A27 1.91528 0.00192 0.00000 0.04377 0.04083 1.95612 A28 2.24705 0.00076 0.00000 0.00979 0.00979 2.25684 A29 2.14005 -0.00773 0.00000 -0.00738 -0.00738 2.13267 D1 0.01869 0.00021 0.00000 -0.06682 -0.06673 -0.04804 D2 -3.12172 0.00013 0.00000 -0.15229 -0.15251 3.00895 D3 -3.12263 -0.00008 0.00000 -0.09807 -0.09811 3.06244 D4 0.02015 -0.00017 0.00000 -0.18353 -0.18390 -0.16375 D5 -0.01881 -0.00014 0.00000 0.07236 0.07231 0.05350 D6 3.11659 -0.00009 0.00000 0.08968 0.08966 -3.07693 D7 3.12252 0.00014 0.00000 0.10251 0.10228 -3.05838 D8 -0.02526 0.00019 0.00000 0.11983 0.11964 0.09437 D9 0.00799 0.00016 0.00000 0.01145 0.01126 0.01925 D10 -2.98062 0.00088 0.00000 -0.08791 -0.08712 -3.06774 D11 -3.13474 0.00025 0.00000 0.09355 0.09270 -3.04204 D12 0.15984 0.00096 0.00000 -0.00581 -0.00568 0.15416 D13 -0.03382 -0.00059 0.00000 0.03808 0.03804 0.00421 D14 -2.97213 -0.00110 0.00000 -0.00092 -0.00108 -2.97321 D15 2.95355 -0.00103 0.00000 0.13606 0.13642 3.08997 D16 0.01524 -0.00155 0.00000 0.09707 0.09730 0.11255 D17 -2.80571 -0.00075 0.00000 -0.03411 -0.03425 -2.83996 D18 -0.12642 0.00177 0.00000 0.12299 0.12352 -0.00290 D19 0.49458 -0.00009 0.00000 -0.13503 -0.13556 0.35902 D20 -3.10932 0.00244 0.00000 0.02207 0.02221 -3.08711 D21 0.03486 0.00069 0.00000 -0.03312 -0.03299 0.00188 D22 -3.11882 0.00035 0.00000 -0.11275 -0.11226 3.05210 D23 2.97254 0.00063 0.00000 0.00876 0.00849 2.98103 D24 -0.18114 0.00029 0.00000 -0.07087 -0.07078 -0.25193 D25 2.96899 -0.00389 0.00000 -0.30787 -0.30584 2.66315 D26 -0.43179 -0.00015 0.00000 -0.13422 -0.13427 -0.56606 D27 1.07045 -0.00393 0.00000 -0.02946 -0.03112 1.03934 D28 0.03512 -0.00414 0.00000 -0.34767 -0.34586 -0.31074 D29 2.91752 -0.00040 0.00000 -0.17402 -0.17429 2.74323 D30 -1.86342 -0.00419 0.00000 -0.06927 -0.07114 -1.93456 D31 -0.00872 -0.00032 0.00000 -0.02104 -0.02118 -0.02990 D32 3.13929 -0.00038 0.00000 -0.03896 -0.03929 3.10000 D33 -3.13775 0.00003 0.00000 0.06188 0.06221 -3.07554 D34 0.01027 -0.00003 0.00000 0.04396 0.04409 0.05437 D35 -0.95212 -0.00165 0.00000 -0.09740 -0.09269 -1.04481 D36 3.12003 0.00129 0.00000 0.00928 0.00136 3.12140 D37 1.19315 -0.00092 0.00000 -0.06362 -0.06041 1.13275 D38 -1.88046 0.00118 0.00000 0.16440 0.16440 -1.71606 Item Value Threshold Converged? Maximum Force 0.015874 0.000450 NO RMS Force 0.002963 0.000300 NO Maximum Displacement 0.533234 0.001800 NO RMS Displacement 0.104621 0.001200 NO Predicted change in Energy=-4.045222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973198 -0.911493 -0.549642 2 6 0 -1.830768 -1.480238 -0.060470 3 6 0 -0.763019 -0.679691 0.525224 4 6 0 -0.969546 0.778366 0.595541 5 6 0 -2.219999 1.316010 0.083549 6 6 0 -3.189108 0.511283 -0.448994 7 1 0 -3.740405 -1.499297 -1.052964 8 1 0 -1.703126 -2.561617 -0.016871 9 1 0 -2.382862 2.385248 0.226459 10 1 0 -4.141329 0.903357 -0.798534 11 8 0 3.063912 -0.852835 -0.416293 12 6 0 0.055402 1.627136 0.948195 13 1 0 0.079225 2.658287 0.597868 14 1 0 0.847836 1.381159 1.636600 15 6 0 0.399646 -1.272208 0.924995 16 1 0 1.110031 -0.808540 1.597546 17 1 0 0.567486 -2.335087 0.826768 18 16 0 1.824298 -0.270523 -0.809529 19 8 0 1.352991 1.081847 -0.633376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366714 0.000000 3 C 2.468595 1.457395 0.000000 4 C 2.860365 2.504665 1.474289 0.000000 5 C 2.435162 2.826880 2.510118 1.454245 0.000000 6 C 1.442580 2.441761 2.872878 2.467558 1.367612 7 H 1.089704 2.152237 3.468034 3.947529 3.395476 8 H 2.149381 1.089759 2.172398 3.474000 3.913213 9 H 3.437925 3.915242 3.479511 2.171578 1.090970 10 H 2.172593 3.400729 3.958706 3.466882 2.154034 11 O 6.038867 4.947538 3.944849 4.466924 5.733537 12 C 4.226177 3.772375 2.483982 1.376696 2.453948 13 H 4.835017 4.605309 3.443363 2.152679 2.711579 14 H 4.963487 4.271131 2.842026 2.179459 3.439160 15 C 3.698750 2.447277 1.364802 2.487586 3.777492 16 H 4.614518 3.442164 2.162127 2.801236 4.230248 17 H 4.056793 2.696216 2.145113 3.479874 4.653274 18 S 4.847097 3.922245 2.939931 3.298478 4.435202 19 O 4.764066 4.126599 2.987117 2.645092 3.651721 6 7 8 9 10 6 C 0.000000 7 H 2.170516 0.000000 8 H 3.440580 2.520421 0.000000 9 H 2.148957 4.309239 4.999272 0.000000 10 H 1.087485 2.449127 4.308350 2.517700 0.000000 11 O 6.400168 6.864547 5.079776 6.369118 7.426023 12 C 3.704607 5.309178 4.644290 2.653444 4.602984 13 H 4.048154 5.882204 5.549962 2.504869 4.779413 14 H 4.626371 6.048367 4.978640 3.665256 5.572247 15 C 4.236490 4.593900 2.640329 4.648364 5.322038 16 H 4.940937 5.570376 3.686933 4.927520 6.020678 17 H 4.882765 4.773873 2.432842 5.598793 5.941554 18 S 5.086792 5.703952 4.280203 5.081986 6.080034 19 O 4.581507 5.725473 4.795285 4.049045 5.499699 11 12 13 14 15 11 O 0.000000 12 C 4.130765 0.000000 13 H 4.718565 1.089297 0.000000 14 H 3.757139 1.078127 1.816806 0.000000 15 C 3.012182 2.919801 3.957079 2.783453 0.000000 16 H 2.806271 2.732474 3.752439 2.205686 1.082571 17 H 3.158230 3.997022 5.022408 3.813779 1.080523 18 S 1.424909 3.133639 3.688356 3.108871 2.457963 19 O 2.591790 2.117178 2.371414 2.344687 2.979759 16 17 18 19 16 H 0.000000 17 H 1.794102 0.000000 18 S 2.567810 2.918814 0.000000 19 O 2.934212 3.797957 1.442936 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 -2.720689 -1.125754 -0.511946 2 6 0 -1.570271 -1.555474 0.087876 3 6 0 -0.592394 -0.622440 0.633040 4 6 0 -0.900899 0.815988 0.536717 5 6 0 -2.155595 1.204583 -0.087431 6 6 0 -3.037781 0.280141 -0.574791 7 1 0 -3.418028 -1.817217 -0.984228 8 1 0 -1.372052 -2.614220 0.253225 9 1 0 -2.398115 2.268076 -0.067880 10 1 0 -3.994226 0.563045 -1.008153 11 8 0 3.282571 -0.611854 -0.106127 12 6 0 0.043605 1.769520 0.843279 13 1 0 0.016197 2.757678 0.385720 14 1 0 0.812713 1.655026 1.590088 15 6 0 0.584608 -1.083542 1.147565 16 1 0 1.224658 -0.501793 1.798614 17 1 0 0.829250 -2.135724 1.171937 18 16 0 2.029251 -0.165827 -0.616631 19 8 0 1.458439 1.159381 -0.608760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9931203 0.6769535 0.5839077 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.0112023321 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007344 0.003167 -0.000555 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.204021954517E-03 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0000 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 0.014319052 -0.007698065 0.001899606 2 6 -0.015354697 0.004022035 -0.003781164 3 6 -0.001575787 0.006864386 0.011243671 4 6 0.012387599 -0.001336781 -0.002770087 5 6 -0.013772613 -0.008111047 -0.003053572 6 6 0.011593972 0.011417514 0.004513238 7 1 -0.000328303 -0.001520332 0.003096848 8 1 -0.000058071 0.000465715 -0.003997154 9 1 -0.000114260 -0.000164174 -0.003265844 10 1 0.000927584 0.001155340 0.000340905 11 8 -0.000320215 -0.000147519 -0.000631214 12 6 -0.009397445 -0.003656267 -0.006127202 13 1 -0.003223972 0.000067335 0.006354610 14 1 0.002899485 -0.002911133 -0.003420345 15 6 0.000332688 0.002875563 -0.001559937 16 1 -0.000228067 0.000002434 -0.000001629 17 1 0.000657433 -0.000036777 -0.000594195 18 16 0.000284134 -0.001978411 0.000874755 19 8 0.000971484 0.000690183 0.000878710 ------------------------------------------------------------------- Cartesian Forces: Max 0.015354697 RMS 0.005464337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016173428 RMS 0.003375399 Search for a saddle point. Step number 25 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 17 18 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.25073 0.00499 0.00921 0.01134 0.01349 Eigenvalues --- 0.01509 0.01998 0.02069 0.02246 0.02702 Eigenvalues --- 0.02857 0.03047 0.03139 0.03404 0.04702 Eigenvalues --- 0.06623 0.07266 0.08190 0.09260 0.10263 Eigenvalues --- 0.10919 0.11013 0.11108 0.12299 0.12756 Eigenvalues --- 0.14555 0.15290 0.15735 0.16002 0.17041 Eigenvalues --- 0.21447 0.23920 0.24792 0.25653 0.26069 Eigenvalues --- 0.26259 0.26428 0.27490 0.28102 0.28149 Eigenvalues --- 0.36357 0.41926 0.45787 0.49850 0.51758 Eigenvalues --- 0.52984 0.53623 0.62711 0.68475 0.72841 Eigenvalues --- 1.00631 Eigenvectors required to have negative eigenvalues: R16 A29 A21 R19 R7 1 0.64203 0.29917 0.26211 -0.24828 -0.22322 A23 D27 D30 D38 A11 1 -0.19908 0.18758 0.17371 -0.13133 0.13060 RFO step: Lambda0=3.346201028D-06 Lambda=-6.25882626D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05739546 RMS(Int)= 0.00262726 Iteration 2 RMS(Cart)= 0.00281436 RMS(Int)= 0.00052718 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00052716 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58272 -0.01548 0.00000 -0.02538 -0.02546 2.55726 R2 2.72608 0.00377 0.00000 0.01297 0.01289 2.73897 R3 2.05924 -0.00038 0.00000 0.00055 0.00055 2.05979 R4 2.75408 0.00293 0.00000 0.01053 0.01052 2.76460 R5 2.05935 -0.00063 0.00000 -0.00112 -0.00112 2.05823 R6 2.78600 -0.00931 0.00000 -0.02121 -0.02113 2.76487 R7 2.57910 -0.00122 0.00000 0.00880 0.00880 2.58790 R8 2.74812 0.00161 0.00000 0.01157 0.01165 2.75977 R9 2.60158 -0.01196 0.00000 -0.01808 -0.01808 2.58349 R10 2.58441 -0.01617 0.00000 -0.02813 -0.02814 2.55628 R11 2.06163 -0.00057 0.00000 -0.00095 -0.00095 2.06068 R12 2.05505 -0.00051 0.00000 0.00043 0.00043 2.05548 R13 2.69269 -0.00039 0.00000 0.00380 0.00380 2.69649 R14 2.05847 -0.00205 0.00000 -0.01198 -0.01198 2.04649 R15 2.03737 0.00061 0.00000 0.00917 0.00917 2.04654 R16 4.00089 0.00010 0.00000 -0.03321 -0.03321 3.96768 R17 2.04576 -0.00015 0.00000 0.00295 0.00295 2.04871 R18 2.04189 0.00019 0.00000 0.00398 0.00398 2.04588 R19 2.72675 0.00195 0.00000 0.01381 0.01381 2.74057 A1 2.10664 0.00100 0.00000 0.00311 0.00304 2.10968 A2 2.12864 -0.00206 0.00000 -0.00842 -0.00852 2.12012 A3 2.04751 0.00107 0.00000 0.00597 0.00587 2.05338 A4 2.12665 -0.00091 0.00000 -0.00315 -0.00335 2.12329 A5 2.12371 -0.00121 0.00000 -0.00623 -0.00659 2.11711 A6 2.02994 0.00221 0.00000 0.01263 0.01229 2.04223 A7 2.04855 -0.00077 0.00000 0.00021 0.00008 2.04863 A8 2.09830 0.00374 0.00000 0.00350 0.00296 2.10126 A9 2.13498 -0.00307 0.00000 -0.00623 -0.00675 2.12824 A10 2.05929 0.00059 0.00000 0.00277 0.00296 2.06225 A11 2.11491 -0.00365 0.00000 -0.00239 -0.00274 2.11218 A12 2.09719 0.00313 0.00000 0.00430 0.00399 2.10118 A13 2.12806 -0.00097 0.00000 -0.00381 -0.00416 2.12390 A14 2.03151 0.00206 0.00000 0.01104 0.01031 2.04182 A15 2.11990 -0.00096 0.00000 -0.00203 -0.00276 2.11713 A16 2.09607 0.00107 0.00000 0.00226 0.00236 2.09843 A17 2.05354 0.00093 0.00000 0.00476 0.00470 2.05824 A18 2.13352 -0.00200 0.00000 -0.00696 -0.00702 2.12650 A19 2.11474 0.00150 0.00000 0.01984 0.01858 2.13332 A20 2.17744 -0.00183 0.00000 -0.02061 -0.02151 2.15593 A21 1.67714 -0.00119 0.00000 -0.00515 -0.00614 1.67100 A22 1.98805 0.00028 0.00000 -0.00169 -0.00011 1.98794 A23 1.56095 0.00478 0.00000 0.12543 0.12437 1.68533 A24 1.53854 -0.00269 0.00000 -0.08536 -0.08609 1.45245 A25 2.15921 -0.00037 0.00000 -0.00871 -0.00890 2.15031 A26 2.13264 0.00063 0.00000 -0.00629 -0.00649 2.12615 A27 1.95612 -0.00010 0.00000 0.00622 0.00601 1.96213 A28 2.25684 0.00125 0.00000 -0.00115 -0.00115 2.25569 A29 2.13267 -0.00176 0.00000 -0.01356 -0.01356 2.11911 D1 -0.04804 0.00053 0.00000 0.03484 0.03480 -0.01324 D2 3.00895 0.00194 0.00000 0.08300 0.08282 3.09177 D3 3.06244 0.00118 0.00000 0.06109 0.06099 3.12343 D4 -0.16375 0.00260 0.00000 0.10925 0.10901 -0.05475 D5 0.05350 -0.00023 0.00000 -0.03105 -0.03113 0.02237 D6 -3.07693 -0.00033 0.00000 -0.03645 -0.03643 -3.11336 D7 -3.05838 -0.00080 0.00000 -0.05587 -0.05609 -3.11448 D8 0.09437 -0.00090 0.00000 -0.06126 -0.06140 0.03297 D9 0.01925 -0.00070 0.00000 -0.01768 -0.01770 0.00155 D10 -3.06774 0.00128 0.00000 0.03337 0.03358 -3.03415 D11 -3.04204 -0.00189 0.00000 -0.06257 -0.06292 -3.10496 D12 0.15416 0.00009 0.00000 -0.01152 -0.01163 0.14253 D13 0.00421 0.00077 0.00000 -0.00255 -0.00257 0.00165 D14 -2.97321 -0.00003 0.00000 -0.03531 -0.03525 -3.00846 D15 3.08997 -0.00102 0.00000 -0.05442 -0.05437 3.03560 D16 0.11255 -0.00182 0.00000 -0.08718 -0.08706 0.02549 D17 -2.83996 -0.00092 0.00000 0.03156 0.03152 -2.80844 D18 -0.00290 -0.00030 0.00000 -0.00451 -0.00449 -0.00739 D19 0.35902 0.00107 0.00000 0.08498 0.08496 0.44398 D20 -3.08711 0.00169 0.00000 0.04891 0.04895 -3.03816 D21 0.00188 -0.00058 0.00000 0.00565 0.00563 0.00751 D22 3.05210 0.00107 0.00000 0.06928 0.06943 3.12153 D23 2.98103 -0.00045 0.00000 0.03741 0.03745 3.01848 D24 -0.25193 0.00120 0.00000 0.10104 0.10124 -0.15069 D25 2.66315 0.00425 0.00000 0.17944 0.17973 2.84289 D26 -0.56606 0.00351 0.00000 0.14300 0.14266 -0.42340 D27 1.03934 -0.00085 0.00000 0.03221 0.03225 1.07158 D28 -0.31074 0.00369 0.00000 0.14614 0.14644 -0.16430 D29 2.74323 0.00296 0.00000 0.10970 0.10936 2.85259 D30 -1.93456 -0.00141 0.00000 -0.00109 -0.00105 -1.93561 D31 -0.02990 0.00040 0.00000 0.01074 0.01067 -0.01923 D32 3.10000 0.00053 0.00000 0.01647 0.01627 3.11627 D33 -3.07554 -0.00148 0.00000 -0.05675 -0.05653 -3.13207 D34 0.05437 -0.00135 0.00000 -0.05102 -0.05093 0.00343 D35 -1.04481 0.00187 0.00000 0.03743 0.03766 -1.00714 D36 3.12140 -0.00015 0.00000 0.00281 0.00015 3.12155 D37 1.13275 -0.00031 0.00000 0.00733 0.00975 1.14249 D38 -1.71606 -0.00081 0.00000 -0.07546 -0.07546 -1.79152 Item Value Threshold Converged? Maximum Force 0.016173 0.000450 NO RMS Force 0.003375 0.000300 NO Maximum Displacement 0.288164 0.001800 NO RMS Displacement 0.057492 0.001200 NO Predicted change in Energy=-3.774622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969968 -0.919819 -0.520330 2 6 0 -1.835577 -1.479571 -0.039599 3 6 0 -0.764704 -0.668250 0.539412 4 6 0 -0.966190 0.780283 0.582328 5 6 0 -2.215176 1.318437 0.050151 6 6 0 -3.173679 0.514080 -0.463797 7 1 0 -3.758775 -1.525602 -0.966313 8 1 0 -1.694730 -2.559589 -0.036597 9 1 0 -2.353618 2.398463 0.109248 10 1 0 -4.114427 0.910205 -0.839567 11 8 0 3.021650 -0.894956 -0.444031 12 6 0 0.042629 1.620932 0.962629 13 1 0 0.020616 2.682655 0.750358 14 1 0 0.870086 1.316250 1.591384 15 6 0 0.422694 -1.245612 0.902947 16 1 0 1.120944 -0.783971 1.591915 17 1 0 0.602333 -2.306345 0.781847 18 16 0 1.780466 -0.279235 -0.785279 19 8 0 1.352893 1.092809 -0.590636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353243 0.000000 3 C 2.459579 1.462964 0.000000 4 C 2.849795 2.499914 1.463108 0.000000 5 C 2.430011 2.825066 2.508022 1.460408 0.000000 6 C 1.449400 2.438258 2.864872 2.457286 1.352724 7 H 1.089995 2.135323 3.459295 3.938772 3.391822 8 H 2.132856 1.089167 2.184925 3.473986 3.913755 9 H 3.433257 3.915312 3.480577 2.183408 1.090465 10 H 2.181900 3.397666 3.951423 3.456887 2.136681 11 O 5.992156 4.908971 3.918550 4.445527 5.706809 12 C 4.210739 3.761016 2.463991 1.367126 2.453936 13 H 4.851398 4.625323 3.448157 2.149660 2.711116 14 H 4.919894 4.218689 2.778025 2.162721 3.448804 15 C 3.693510 2.458235 1.369459 2.477104 3.776237 16 H 4.606039 3.447712 2.162596 2.796834 4.234011 17 H 4.047154 2.702172 2.147305 3.468046 4.648955 18 S 4.800747 3.882346 2.895519 3.246082 4.383567 19 O 4.768936 4.133658 2.977005 2.617569 3.632167 6 7 8 9 10 6 C 0.000000 7 H 2.180633 0.000000 8 H 3.437620 2.488731 0.000000 9 H 2.133490 4.304600 5.003766 0.000000 10 H 1.087715 2.464895 4.305713 2.493112 0.000000 11 O 6.353572 6.829689 5.018092 6.328209 7.371476 12 C 3.688421 5.298317 4.636122 2.659852 4.586301 13 H 4.047273 5.911022 5.571609 2.475637 4.771585 14 H 4.606439 6.003690 4.924503 3.709472 5.560555 15 C 4.230651 4.588813 2.663224 4.649425 5.316895 16 H 4.935046 5.559335 3.705792 4.939511 6.015933 17 H 4.874904 4.762865 2.451628 5.596896 5.934897 18 S 5.027550 5.680616 4.223450 5.006086 6.013941 19 O 4.565181 5.755551 4.789048 3.991590 5.476030 11 12 13 14 15 11 O 0.000000 12 C 4.145233 0.000000 13 H 4.819966 1.082958 0.000000 14 H 3.696157 1.082982 1.815485 0.000000 15 C 2.948200 2.892246 3.951738 2.690213 0.000000 16 H 2.787487 2.709672 3.733153 2.115149 1.084133 17 H 3.057432 3.971077 5.022898 3.721591 1.082631 18 S 1.426919 3.112218 3.772008 3.003813 2.372243 19 O 2.599510 2.099605 2.469987 2.245939 2.926479 16 17 18 19 16 H 0.000000 17 H 1.800776 0.000000 18 S 2.518090 2.820116 0.000000 19 O 2.887843 3.741831 1.450245 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 -2.705313 -1.144161 -0.471805 2 6 0 -1.558791 -1.558105 0.115908 3 6 0 -0.580997 -0.607602 0.645746 4 6 0 -0.890013 0.816822 0.518429 5 6 0 -2.146482 1.194827 -0.122811 6 6 0 -3.016163 0.267055 -0.584066 7 1 0 -3.423971 -1.854493 -0.880518 8 1 0 -1.339508 -2.617108 0.245189 9 1 0 -2.366519 2.260725 -0.190334 10 1 0 -3.963142 0.545341 -1.041134 11 8 0 3.256774 -0.641474 -0.145073 12 6 0 0.033900 1.770090 0.845078 13 1 0 -0.055068 2.797705 0.515091 14 1 0 0.848510 1.600838 1.538341 15 6 0 0.625553 -1.047486 1.121306 16 1 0 1.252257 -0.460895 1.783498 17 1 0 0.888353 -2.097721 1.126863 18 16 0 1.992711 -0.165388 -0.605055 19 8 0 1.456419 1.181871 -0.582781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049340 0.6889225 0.5910507 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 337.0950585520 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002965 -0.001778 -0.001121 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345268824640E-02 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9999 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 0.000028722 0.000313857 -0.000622187 2 6 0.000041349 0.000302205 0.000709888 3 6 -0.001020188 -0.000260765 0.002770125 4 6 -0.000850162 -0.000895450 -0.001144710 5 6 0.000454056 -0.000239813 0.000558044 6 6 -0.000319242 -0.000557477 -0.000791548 7 1 -0.000569958 -0.000006780 0.000812033 8 1 0.000696946 0.000025408 -0.000999397 9 1 0.000398860 0.000136698 -0.000488262 10 1 -0.000001509 -0.000121571 -0.000240578 11 8 -0.000049022 0.000260236 -0.000253075 12 6 0.000054752 -0.000072514 0.000032401 13 1 -0.000725527 0.000679124 0.001803125 14 1 0.001240170 0.000362413 -0.000973550 15 6 -0.001001598 0.001075676 -0.001893843 16 1 -0.000262212 -0.000627133 0.000832989 17 1 0.000085143 0.000140154 0.000998559 18 16 0.000706785 0.000435780 -0.001220019 19 8 0.001092637 -0.000950048 0.000110005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002770125 RMS 0.000800068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005224354 RMS 0.000981914 Search for a saddle point. Step number 26 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 12 13 17 18 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21579 0.00551 0.00793 0.01011 0.01389 Eigenvalues --- 0.01413 0.01927 0.02169 0.02281 0.02685 Eigenvalues --- 0.02887 0.03048 0.03080 0.03404 0.04719 Eigenvalues --- 0.06847 0.07256 0.08234 0.09295 0.10250 Eigenvalues --- 0.10924 0.11040 0.11140 0.12353 0.12732 Eigenvalues --- 0.14367 0.15225 0.15672 0.15984 0.17015 Eigenvalues --- 0.21481 0.23934 0.24791 0.25663 0.26075 Eigenvalues --- 0.26265 0.26421 0.27485 0.28123 0.28159 Eigenvalues --- 0.36383 0.42026 0.45993 0.49842 0.51813 Eigenvalues --- 0.52992 0.53750 0.63433 0.68504 0.72823 Eigenvalues --- 1.00411 Eigenvectors required to have negative eigenvalues: R16 A29 A21 R19 R7 1 -0.63374 -0.28537 -0.25488 0.24222 0.21733 A23 D27 D38 D30 A11 1 0.18951 -0.18886 0.17176 -0.16485 -0.13659 RFO step: Lambda0=1.561986094D-04 Lambda=-7.12908902D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02256953 RMS(Int)= 0.00038098 Iteration 2 RMS(Cart)= 0.00039580 RMS(Int)= 0.00011736 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55726 0.00022 0.00000 0.00234 0.00232 2.55958 R2 2.73897 -0.00050 0.00000 -0.00315 -0.00317 2.73580 R3 2.05979 0.00008 0.00000 0.00035 0.00035 2.06015 R4 2.76460 -0.00027 0.00000 -0.00413 -0.00413 2.76047 R5 2.05823 0.00006 0.00000 0.00020 0.00020 2.05843 R6 2.76487 -0.00081 0.00000 -0.00726 -0.00723 2.75764 R7 2.58790 -0.00129 0.00000 0.00481 0.00481 2.59272 R8 2.75977 -0.00012 0.00000 -0.00498 -0.00496 2.75481 R9 2.58349 0.00201 0.00000 0.00796 0.00796 2.59146 R10 2.55628 0.00082 0.00000 0.00392 0.00393 2.56021 R11 2.06068 0.00006 0.00000 0.00029 0.00029 2.06097 R12 2.05548 0.00004 0.00000 -0.00013 -0.00013 2.05535 R13 2.69649 -0.00022 0.00000 0.00115 0.00115 2.69763 R14 2.04649 0.00033 0.00000 0.00127 0.00127 2.04776 R15 2.04654 0.00028 0.00000 0.00263 0.00263 2.04917 R16 3.96768 0.00216 0.00000 -0.06508 -0.06508 3.90260 R17 2.04871 0.00009 0.00000 0.00204 0.00204 2.05076 R18 2.04588 -0.00023 0.00000 -0.00060 -0.00060 2.04528 R19 2.74057 -0.00027 0.00000 0.00994 0.00994 2.75051 A1 2.10968 -0.00028 0.00000 -0.00097 -0.00106 2.10862 A2 2.12012 0.00031 0.00000 0.00137 0.00141 2.12153 A3 2.05338 -0.00003 0.00000 -0.00038 -0.00034 2.05304 A4 2.12329 0.00018 0.00000 -0.00087 -0.00097 2.12232 A5 2.11711 0.00011 0.00000 0.00243 0.00242 2.11953 A6 2.04223 -0.00029 0.00000 -0.00104 -0.00105 2.04118 A7 2.04863 0.00039 0.00000 0.00253 0.00245 2.05108 A8 2.10126 -0.00006 0.00000 0.00254 0.00247 2.10373 A9 2.12824 -0.00032 0.00000 -0.00712 -0.00717 2.12106 A10 2.06225 -0.00040 0.00000 0.00058 0.00060 2.06285 A11 2.11218 0.00109 0.00000 -0.00717 -0.00718 2.10499 A12 2.10118 -0.00065 0.00000 0.00620 0.00619 2.10737 A13 2.12390 0.00030 0.00000 -0.00036 -0.00041 2.12349 A14 2.04182 -0.00031 0.00000 0.00012 0.00007 2.04189 A15 2.11713 0.00003 0.00000 0.00069 0.00064 2.11777 A16 2.09843 -0.00019 0.00000 -0.00061 -0.00066 2.09777 A17 2.05824 -0.00008 0.00000 -0.00013 -0.00011 2.05813 A18 2.12650 0.00027 0.00000 0.00077 0.00079 2.12729 A19 2.13332 -0.00039 0.00000 0.00192 0.00148 2.13480 A20 2.15593 0.00079 0.00000 0.00493 0.00478 2.16071 A21 1.67100 0.00313 0.00000 0.00686 0.00677 1.67777 A22 1.98794 -0.00054 0.00000 -0.01077 -0.01080 1.97713 A23 1.68533 -0.00140 0.00000 0.04453 0.04442 1.72974 A24 1.45245 -0.00079 0.00000 -0.01833 -0.01830 1.43415 A25 2.15031 -0.00010 0.00000 -0.00171 -0.00216 2.14815 A26 2.12615 0.00037 0.00000 0.00322 0.00277 2.12892 A27 1.96213 -0.00064 0.00000 -0.01770 -0.01818 1.94395 A28 2.25569 -0.00031 0.00000 -0.00793 -0.00793 2.24776 A29 2.11911 0.00522 0.00000 0.00825 0.00825 2.12736 D1 -0.01324 0.00017 0.00000 0.03058 0.03059 0.01735 D2 3.09177 0.00034 0.00000 0.04758 0.04761 3.13938 D3 3.12343 0.00044 0.00000 0.03669 0.03669 -3.12306 D4 -0.05475 0.00061 0.00000 0.05369 0.05371 -0.00103 D5 0.02237 -0.00009 0.00000 -0.02180 -0.02180 0.00058 D6 -3.11336 -0.00009 0.00000 -0.02590 -0.02590 -3.13926 D7 -3.11448 -0.00035 0.00000 -0.02769 -0.02767 3.14103 D8 0.03297 -0.00035 0.00000 -0.03179 -0.03178 0.00120 D9 0.00155 -0.00039 0.00000 -0.02020 -0.02022 -0.01867 D10 -3.03415 -0.00049 0.00000 0.00159 0.00164 -3.03251 D11 -3.10496 -0.00056 0.00000 -0.03657 -0.03658 -3.14154 D12 0.14253 -0.00066 0.00000 -0.01479 -0.01472 0.12781 D13 0.00165 0.00051 0.00000 0.00134 0.00135 0.00300 D14 -3.00846 0.00019 0.00000 0.00420 0.00419 -3.00427 D15 3.03560 0.00063 0.00000 -0.02016 -0.02011 3.01549 D16 0.02549 0.00031 0.00000 -0.01731 -0.01727 0.00822 D17 -2.80844 0.00089 0.00000 0.03050 0.03045 -2.77799 D18 -0.00739 -0.00059 0.00000 -0.03283 -0.03274 -0.04013 D19 0.44398 0.00074 0.00000 0.05266 0.05257 0.49655 D20 -3.03816 -0.00074 0.00000 -0.01066 -0.01061 -3.04877 D21 0.00751 -0.00044 0.00000 0.00684 0.00686 0.01437 D22 3.12153 0.00005 0.00000 0.02504 0.02505 -3.13660 D23 3.01848 0.00001 0.00000 0.00296 0.00297 3.02145 D24 -0.15069 0.00050 0.00000 0.02116 0.02117 -0.12952 D25 2.84289 0.00247 0.00000 0.06648 0.06649 2.90938 D26 -0.42340 0.00102 0.00000 0.02510 0.02512 -0.39828 D27 1.07158 0.00217 0.00000 0.00784 0.00782 1.07940 D28 -0.16430 0.00212 0.00000 0.06985 0.06985 -0.09445 D29 2.85259 0.00068 0.00000 0.02847 0.02848 2.88107 D30 -1.93561 0.00182 0.00000 0.01121 0.01118 -1.92443 D31 -0.01923 0.00022 0.00000 0.00265 0.00266 -0.01658 D32 3.11627 0.00022 0.00000 0.00692 0.00692 3.12319 D33 -3.13207 -0.00029 0.00000 -0.01632 -0.01631 3.13480 D34 0.00343 -0.00028 0.00000 -0.01206 -0.01205 -0.00862 D35 -1.00714 -0.00014 0.00000 0.01440 0.01467 -0.99248 D36 3.12155 -0.00010 0.00000 0.00228 0.00189 3.12344 D37 1.14249 0.00039 0.00000 0.01806 0.01818 1.16067 D38 -1.79152 -0.00057 0.00000 -0.02798 -0.02798 -1.81950 Item Value Threshold Converged? Maximum Force 0.005224 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.096726 0.001800 NO RMS Displacement 0.022624 0.001200 NO Predicted change in Energy=-2.915041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975545 -0.922433 -0.510351 2 6 0 -1.834635 -1.479512 -0.038573 3 6 0 -0.769926 -0.666602 0.544044 4 6 0 -0.967823 0.778763 0.579485 5 6 0 -2.209581 1.317367 0.038117 6 6 0 -3.171553 0.511455 -0.472380 7 1 0 -3.776851 -1.531338 -0.929446 8 1 0 -1.677320 -2.557149 -0.060267 9 1 0 -2.334945 2.400283 0.070163 10 1 0 -4.106395 0.908202 -0.861784 11 8 0 3.010224 -0.893253 -0.475428 12 6 0 0.050473 1.613743 0.962185 13 1 0 0.012771 2.684736 0.801543 14 1 0 0.887884 1.301693 1.576377 15 6 0 0.427203 -1.235724 0.898138 16 1 0 1.109747 -0.784427 1.610987 17 1 0 0.609987 -2.297458 0.794634 18 16 0 1.760964 -0.276720 -0.786982 19 8 0 1.342787 1.099535 -0.564390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354470 0.000000 3 C 2.458038 1.460777 0.000000 4 C 2.848290 2.496631 1.459281 0.000000 5 C 2.429860 2.822942 2.502938 1.457785 0.000000 6 C 1.447721 2.437107 2.861598 2.456481 1.354802 7 H 1.090182 2.137415 3.458401 3.937522 3.392290 8 H 2.135476 1.089274 2.182366 3.470011 3.912141 9 H 3.433337 3.913432 3.475576 2.181228 1.090619 10 H 2.180264 3.397022 3.948213 3.456103 2.138958 11 O 5.985942 4.899714 3.921764 4.442222 5.691830 12 C 4.213945 3.758108 2.459241 1.371341 2.459590 13 H 4.864439 4.632458 3.451143 2.154903 2.718707 14 H 4.922119 4.213701 2.772766 2.170460 3.458436 15 C 3.696037 2.460238 1.372006 2.470991 3.769687 16 H 4.605293 3.445805 2.164583 2.797115 4.231949 17 H 4.055825 2.709141 2.150964 3.463944 4.646422 18 S 4.788318 3.864603 2.886009 3.229172 4.357422 19 O 4.768571 4.126012 2.968405 2.598127 3.609679 6 7 8 9 10 6 C 0.000000 7 H 2.179059 0.000000 8 H 3.437862 2.493148 0.000000 9 H 2.135869 4.305340 5.002560 0.000000 10 H 1.087647 2.462628 4.307144 2.496571 0.000000 11 O 6.339367 6.832106 4.991391 6.302053 7.351244 12 C 3.695194 5.302660 4.628932 2.665439 4.593931 13 H 4.060289 5.927296 5.574628 2.475399 4.784377 14 H 4.615290 6.005411 4.914218 3.723198 5.571561 15 C 4.228711 4.593639 2.663404 4.640641 5.314815 16 H 4.934496 5.557923 3.701807 4.937855 6.015623 17 H 4.878049 4.775326 2.455620 5.591623 5.938370 18 S 5.004989 5.679944 4.189304 4.967646 5.986280 19 O 4.553413 5.767621 4.769332 3.952254 5.460645 11 12 13 14 15 11 O 0.000000 12 C 4.136651 0.000000 13 H 4.839151 1.083630 0.000000 14 H 3.678590 1.084373 1.810800 0.000000 15 C 2.945500 2.874976 3.943487 2.666593 0.000000 16 H 2.824320 2.700781 3.727418 2.098170 1.085213 17 H 3.057121 3.954569 5.017865 3.693540 1.082313 18 S 1.427525 3.091797 3.788114 2.973066 2.353346 19 O 2.599897 2.065167 2.479431 2.197882 2.903570 16 17 18 19 16 H 0.000000 17 H 1.790378 0.000000 18 S 2.536159 2.812408 0.000000 19 O 2.887193 3.731421 1.455506 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 -2.708471 -1.143374 -0.457206 2 6 0 -1.556103 -1.555168 0.123366 3 6 0 -0.583292 -0.603078 0.653492 4 6 0 -0.885631 0.817748 0.514400 5 6 0 -2.133596 1.195742 -0.137398 6 6 0 -3.008236 0.266507 -0.592389 7 1 0 -3.441807 -1.854895 -0.837273 8 1 0 -1.321197 -2.613230 0.232179 9 1 0 -2.337579 2.262643 -0.235187 10 1 0 -3.948050 0.544442 -1.064063 11 8 0 3.250331 -0.650625 -0.171921 12 6 0 0.049535 1.765891 0.841608 13 1 0 -0.056472 2.806272 0.557667 14 1 0 0.874802 1.589403 1.522527 15 6 0 0.631924 -1.035579 1.121031 16 1 0 1.243292 -0.456654 1.805693 17 1 0 0.895224 -2.085033 1.147904 18 16 0 1.977630 -0.170420 -0.604892 19 8 0 1.451287 1.185830 -0.559654 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0086715 0.6928986 0.5940630 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 337.4499581462 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000917 -0.000785 0.000802 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.370243282396E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9999 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 0.000042432 0.000022284 0.000130295 2 6 -0.000035882 -0.000087476 0.000165626 3 6 0.000044951 0.000334344 -0.000431762 4 6 0.000029022 -0.000536264 0.000185040 5 6 -0.000141109 -0.000069561 -0.000343395 6 6 0.000144559 0.000249217 0.000400575 7 1 0.000062448 -0.000035462 -0.000017019 8 1 -0.000134984 0.000001961 -0.000028657 9 1 -0.000044240 -0.000020487 -0.000063506 10 1 0.000075196 0.000061945 -0.000072366 11 8 0.000211260 -0.000056067 0.000097850 12 6 0.000201198 0.000219044 0.000291429 13 1 -0.000173515 -0.000068885 -0.000311092 14 1 -0.000056337 0.000206570 0.000259126 15 6 0.000656552 -0.000131906 -0.000347336 16 1 -0.000091008 0.000184402 -0.000319119 17 1 -0.000207530 -0.000116769 -0.000138347 18 16 -0.000624979 0.000298124 0.000612393 19 8 0.000041967 -0.000455016 -0.000069735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656552 RMS 0.000245768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001961660 RMS 0.000395388 Search for a saddle point. Step number 27 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 12 13 17 18 22 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.18437 0.00107 0.00733 0.00875 0.01341 Eigenvalues --- 0.01822 0.01963 0.02084 0.02391 0.02709 Eigenvalues --- 0.02911 0.03033 0.03121 0.03483 0.04902 Eigenvalues --- 0.06987 0.07507 0.08285 0.09334 0.10219 Eigenvalues --- 0.10925 0.11047 0.11141 0.12340 0.12763 Eigenvalues --- 0.14362 0.15243 0.15657 0.15965 0.16978 Eigenvalues --- 0.21828 0.23952 0.24798 0.25678 0.26078 Eigenvalues --- 0.26294 0.26427 0.27519 0.28133 0.28180 Eigenvalues --- 0.36601 0.42102 0.46156 0.49819 0.51831 Eigenvalues --- 0.53001 0.53749 0.64110 0.68709 0.72926 Eigenvalues --- 1.00466 Eigenvectors required to have negative eigenvalues: R16 A29 A21 R19 R7 1 -0.62475 -0.26243 -0.24543 0.22781 0.20780 A23 D27 A28 R9 A11 1 0.20190 -0.18772 -0.13102 0.13085 -0.12617 RFO step: Lambda0=1.858560358D-05 Lambda=-9.98574650D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03160831 RMS(Int)= 0.00031919 Iteration 2 RMS(Cart)= 0.00051338 RMS(Int)= 0.00006935 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55958 -0.00012 0.00000 0.00064 0.00067 2.56025 R2 2.73580 -0.00001 0.00000 0.00057 0.00063 2.73643 R3 2.06015 -0.00002 0.00000 -0.00012 -0.00012 2.06003 R4 2.76047 0.00003 0.00000 0.00052 0.00049 2.76096 R5 2.05843 -0.00002 0.00000 0.00000 0.00000 2.05843 R6 2.75764 -0.00009 0.00000 0.00460 0.00453 2.76217 R7 2.59272 0.00013 0.00000 -0.00223 -0.00223 2.59048 R8 2.75481 0.00006 0.00000 0.00256 0.00253 2.75734 R9 2.59146 0.00004 0.00000 -0.00428 -0.00428 2.58718 R10 2.56021 -0.00049 0.00000 0.00001 0.00004 2.56025 R11 2.06097 -0.00002 0.00000 -0.00018 -0.00018 2.06080 R12 2.05535 -0.00002 0.00000 0.00014 0.00014 2.05550 R13 2.69763 0.00023 0.00000 -0.00072 -0.00072 2.69691 R14 2.04776 -0.00002 0.00000 -0.00038 -0.00038 2.04738 R15 2.04917 0.00004 0.00000 -0.00219 -0.00219 2.04698 R16 3.90260 -0.00065 0.00000 0.05047 0.05047 3.95307 R17 2.05076 -0.00019 0.00000 -0.00093 -0.00093 2.04982 R18 2.04528 0.00009 0.00000 0.00068 0.00068 2.04595 R19 2.75051 -0.00046 0.00000 -0.00713 -0.00713 2.74337 A1 2.10862 0.00004 0.00000 0.00056 0.00047 2.10909 A2 2.12153 -0.00008 0.00000 -0.00055 -0.00051 2.12102 A3 2.05304 0.00004 0.00000 -0.00001 0.00003 2.05307 A4 2.12232 -0.00005 0.00000 0.00063 0.00044 2.12276 A5 2.11953 -0.00011 0.00000 -0.00083 -0.00075 2.11878 A6 2.04118 0.00016 0.00000 0.00010 0.00018 2.04136 A7 2.05108 -0.00004 0.00000 -0.00082 -0.00116 2.04991 A8 2.10373 -0.00020 0.00000 0.00032 0.00041 2.10414 A9 2.12106 0.00021 0.00000 0.00267 0.00276 2.12382 A10 2.06285 -0.00003 0.00000 -0.00036 -0.00065 2.06221 A11 2.10499 0.00040 0.00000 0.00688 0.00703 2.11202 A12 2.10737 -0.00038 0.00000 -0.00648 -0.00634 2.10103 A13 2.12349 0.00008 0.00000 -0.00021 -0.00040 2.12308 A14 2.04189 0.00003 0.00000 0.00020 0.00029 2.04218 A15 2.11777 -0.00011 0.00000 -0.00003 0.00005 2.11783 A16 2.09777 0.00000 0.00000 0.00038 0.00027 2.09804 A17 2.05813 0.00007 0.00000 -0.00022 -0.00020 2.05793 A18 2.12729 -0.00006 0.00000 -0.00014 -0.00012 2.12717 A19 2.13480 -0.00036 0.00000 -0.00311 -0.00317 2.13163 A20 2.16071 0.00035 0.00000 0.00072 0.00065 2.16136 A21 1.67777 -0.00092 0.00000 -0.01216 -0.01217 1.66560 A22 1.97713 0.00005 0.00000 0.00508 0.00504 1.98217 A23 1.72974 0.00104 0.00000 0.00060 0.00056 1.73031 A24 1.43415 -0.00019 0.00000 -0.00416 -0.00416 1.43000 A25 2.14815 -0.00004 0.00000 -0.00111 -0.00116 2.14699 A26 2.12892 -0.00023 0.00000 -0.00355 -0.00360 2.12532 A27 1.94395 0.00031 0.00000 0.01145 0.01139 1.95534 A28 2.24776 -0.00016 0.00000 0.00619 0.00619 2.25395 A29 2.12736 -0.00196 0.00000 -0.00277 -0.00277 2.12459 D1 0.01735 0.00009 0.00000 0.00279 0.00278 0.02013 D2 3.13938 0.00023 0.00000 -0.00396 -0.00396 3.13542 D3 -3.12306 -0.00009 0.00000 0.00675 0.00673 -3.11633 D4 -0.00103 0.00005 0.00000 -0.00001 -0.00001 -0.00105 D5 0.00058 -0.00014 0.00000 -0.02450 -0.02451 -0.02393 D6 -3.13926 -0.00016 0.00000 -0.03697 -0.03698 3.10695 D7 3.14103 0.00003 0.00000 -0.02830 -0.02831 3.11272 D8 0.00120 0.00001 0.00000 -0.04077 -0.04078 -0.03958 D9 -0.01867 0.00021 0.00000 0.03585 0.03585 0.01717 D10 -3.03251 0.00041 0.00000 0.01679 0.01681 -3.01570 D11 -3.14154 0.00007 0.00000 0.04232 0.04231 -3.09923 D12 0.12781 0.00028 0.00000 0.02327 0.02328 0.15108 D13 0.00300 -0.00043 0.00000 -0.05264 -0.05262 -0.04962 D14 -3.00427 -0.00026 0.00000 -0.05246 -0.05246 -3.05673 D15 3.01549 -0.00067 0.00000 -0.03356 -0.03354 2.98195 D16 0.00822 -0.00050 0.00000 -0.03338 -0.03338 -0.02516 D17 -2.77799 -0.00032 0.00000 0.00585 0.00583 -2.77216 D18 -0.04013 -0.00013 0.00000 0.02950 0.02950 -0.01063 D19 0.49655 -0.00008 0.00000 -0.01372 -0.01372 0.48283 D20 -3.04877 0.00010 0.00000 0.00993 0.00995 -3.03882 D21 0.01437 0.00040 0.00000 0.03338 0.03338 0.04775 D22 -3.13660 0.00020 0.00000 0.02805 0.02804 -3.10856 D23 3.02145 0.00029 0.00000 0.03427 0.03429 3.05574 D24 -0.12952 0.00009 0.00000 0.02895 0.02895 -0.10057 D25 2.90938 -0.00069 0.00000 0.00239 0.00239 2.91177 D26 -0.39828 -0.00041 0.00000 0.02387 0.02387 -0.37442 D27 1.07940 -0.00123 0.00000 0.01084 0.01081 1.09021 D28 -0.09445 -0.00054 0.00000 0.00207 0.00209 -0.09236 D29 2.88107 -0.00026 0.00000 0.02355 0.02356 2.90464 D30 -1.92443 -0.00108 0.00000 0.01051 0.01051 -1.91392 D31 -0.01658 -0.00011 0.00000 0.00553 0.00552 -0.01106 D32 3.12319 -0.00009 0.00000 0.01851 0.01849 -3.14150 D33 3.13480 0.00010 0.00000 0.01108 0.01108 -3.13730 D34 -0.00862 0.00012 0.00000 0.02406 0.02406 0.01544 D35 -0.99248 -0.00042 0.00000 0.01955 0.01953 -0.97295 D36 3.12344 -0.00005 0.00000 0.02589 0.02588 -3.13386 D37 1.16067 0.00001 0.00000 0.02126 0.02129 1.18195 D38 -1.81950 0.00006 0.00000 -0.02466 -0.02466 -1.84416 Item Value Threshold Converged? Maximum Force 0.001962 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.098569 0.001800 NO RMS Displacement 0.031627 0.001200 NO Predicted change in Energy=-4.211336D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982928 -0.925400 -0.492461 2 6 0 -1.844337 -1.484675 -0.016667 3 6 0 -0.764886 -0.671149 0.537937 4 6 0 -0.966193 0.775923 0.582215 5 6 0 -2.196890 1.317522 0.015562 6 6 0 -3.161217 0.511636 -0.490568 7 1 0 -3.796930 -1.535340 -0.884554 8 1 0 -1.703002 -2.564709 -0.008522 9 1 0 -2.313520 2.401699 0.029907 10 1 0 -4.080017 0.911257 -0.913945 11 8 0 3.006825 -0.894590 -0.502038 12 6 0 0.033976 1.614884 0.994739 13 1 0 -0.012657 2.686365 0.841205 14 1 0 0.869505 1.301236 1.608639 15 6 0 0.434354 -1.242015 0.877199 16 1 0 1.128168 -0.788024 1.576578 17 1 0 0.615416 -2.302545 0.756075 18 16 0 1.762998 -0.256811 -0.789907 19 8 0 1.358803 1.115898 -0.545323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354827 0.000000 3 C 2.458877 1.461036 0.000000 4 C 2.848973 2.498019 1.461678 0.000000 5 C 2.430359 2.824471 2.505658 1.459122 0.000000 6 C 1.448055 2.438034 2.863425 2.457405 1.354824 7 H 1.090121 2.137385 3.458844 3.937820 3.392516 8 H 2.135355 1.089273 2.182716 3.471553 3.913595 9 H 3.433739 3.914870 3.478327 2.182540 1.090527 10 H 2.180496 3.397626 3.949945 3.457269 2.138972 11 O 5.989839 4.910963 3.918835 4.444220 5.678027 12 C 4.215034 3.762747 2.464304 1.369076 2.454378 13 H 4.862718 4.635576 3.454087 2.150836 2.706712 14 H 4.920749 4.215194 2.776318 2.167784 3.455566 15 C 3.695135 2.459738 1.370825 2.473989 3.770555 16 H 4.604444 3.443768 2.162426 2.796612 4.233923 17 H 4.050117 2.704890 2.148085 3.465354 4.643523 18 S 4.802010 3.888241 2.885314 3.224553 4.336820 19 O 4.797950 4.159635 2.979437 2.606249 3.605301 6 7 8 9 10 6 C 0.000000 7 H 2.179327 0.000000 8 H 3.438409 2.492302 0.000000 9 H 2.135843 4.305464 5.003940 0.000000 10 H 1.087722 2.463096 4.307242 2.496554 0.000000 11 O 6.326321 6.844557 5.021486 6.281286 7.324894 12 C 3.692228 5.303913 4.636013 2.657201 4.589455 13 H 4.051728 5.926362 5.581494 2.456260 4.772314 14 H 4.612685 6.003149 4.917167 3.719551 5.568957 15 C 4.227790 4.592775 2.665016 4.641698 5.312656 16 H 4.935690 5.556280 3.699280 4.940824 6.017927 17 H 4.872031 4.769598 2.455280 5.588908 5.929973 18 S 4.992795 5.705821 4.236757 4.935359 5.959915 19 O 4.560560 5.807386 4.817641 3.933209 5.455137 11 12 13 14 15 11 O 0.000000 12 C 4.168408 0.000000 13 H 4.872864 1.083429 0.000000 14 H 3.720853 1.083216 1.812662 0.000000 15 C 2.939490 2.887211 3.953894 2.681882 0.000000 16 H 2.803810 2.703657 3.730098 2.105456 1.084720 17 H 3.046969 3.967528 5.029010 3.711963 1.082672 18 S 1.427142 3.110903 3.804702 2.996476 2.348438 19 O 2.599982 2.091876 2.503943 2.216601 2.904811 16 17 18 19 16 H 0.000000 17 H 1.797196 0.000000 18 S 2.507080 2.809276 0.000000 19 O 2.860171 3.732561 1.451731 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 -2.721631 -1.136146 -0.446589 2 6 0 -1.574730 -1.555652 0.140089 3 6 0 -0.583024 -0.609942 0.646822 4 6 0 -0.883034 0.814787 0.517813 5 6 0 -2.115731 1.200106 -0.161175 6 6 0 -2.995799 0.275650 -0.615498 7 1 0 -3.471079 -1.842924 -0.803179 8 1 0 -1.361866 -2.615131 0.276861 9 1 0 -2.305444 2.267956 -0.274987 10 1 0 -3.915759 0.558601 -1.122204 11 8 0 3.244720 -0.671970 -0.190910 12 6 0 0.035457 1.764348 0.877088 13 1 0 -0.074816 2.806249 0.601226 14 1 0 0.856643 1.581509 1.559424 15 6 0 0.632275 -1.051537 1.102018 16 1 0 1.256247 -0.474314 1.775880 17 1 0 0.890223 -2.103000 1.110058 18 16 0 1.977798 -0.161635 -0.604676 19 8 0 1.470078 1.196660 -0.535548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9966879 0.6927218 0.5932794 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 337.2808086644 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002738 0.000587 0.001428 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.366946328279E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9999 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 0.000768660 -0.000570039 0.000530906 2 6 -0.000893044 0.000303699 -0.000494350 3 6 -0.000725437 0.000641621 0.001070082 4 6 0.000331562 -0.000300808 -0.000105327 5 6 -0.001215442 -0.001030669 0.000025934 6 6 0.001048127 0.000889734 -0.000344014 7 1 0.000115454 -0.000010869 -0.000210451 8 1 0.000048622 0.000024429 -0.000279916 9 1 0.000079651 0.000002477 -0.000247205 10 1 -0.000209480 0.000000546 0.000554119 11 8 0.000211572 0.000032550 0.000062990 12 6 -0.000686374 -0.000343644 0.000099149 13 1 0.000193893 0.000074180 0.000102025 14 1 0.000360345 0.000256102 0.000143087 15 6 -0.000746167 0.000304292 -0.000359301 16 1 0.000039440 -0.000343803 0.000538437 17 1 0.000059989 -0.000042984 0.000551633 18 16 0.000834906 0.000228548 -0.001421802 19 8 0.000383723 -0.000115361 -0.000215997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421802 RMS 0.000515151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004831197 RMS 0.000868036 Search for a saddle point. Step number 28 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 13 17 18 21 22 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15378 0.00455 0.00657 0.00909 0.01337 Eigenvalues --- 0.01720 0.01931 0.02086 0.02203 0.02705 Eigenvalues --- 0.02879 0.03030 0.03131 0.03492 0.04892 Eigenvalues --- 0.06904 0.07901 0.08363 0.09355 0.10200 Eigenvalues --- 0.10925 0.11048 0.11139 0.12322 0.12718 Eigenvalues --- 0.14303 0.15236 0.15648 0.15948 0.16968 Eigenvalues --- 0.22335 0.23970 0.24809 0.25694 0.26087 Eigenvalues --- 0.26309 0.26439 0.27573 0.28136 0.28205 Eigenvalues --- 0.36442 0.42193 0.46243 0.49825 0.51919 Eigenvalues --- 0.52989 0.53793 0.65094 0.69004 0.73029 Eigenvalues --- 1.00592 Eigenvectors required to have negative eigenvalues: R16 A29 R19 A21 R7 1 0.68368 0.23534 -0.22408 0.21234 -0.20209 A23 D27 D30 R9 A28 1 -0.19687 0.17184 0.15275 -0.14238 0.13383 RFO step: Lambda0=1.535985180D-04 Lambda=-2.62853256D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02695582 RMS(Int)= 0.00025092 Iteration 2 RMS(Cart)= 0.00040944 RMS(Int)= 0.00004517 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56025 -0.00112 0.00000 -0.00118 -0.00117 2.55908 R2 2.73643 0.00000 0.00000 -0.00009 -0.00005 2.73638 R3 2.06003 0.00000 0.00000 0.00007 0.00007 2.06010 R4 2.76096 0.00025 0.00000 0.00007 0.00004 2.76100 R5 2.05843 -0.00002 0.00000 -0.00008 -0.00008 2.05835 R6 2.76217 -0.00054 0.00000 -0.00518 -0.00522 2.75695 R7 2.59048 -0.00035 0.00000 0.00297 0.00297 2.59346 R8 2.75734 0.00024 0.00000 -0.00102 -0.00103 2.75631 R9 2.58718 0.00066 0.00000 0.00356 0.00356 2.59073 R10 2.56025 -0.00117 0.00000 -0.00142 -0.00140 2.55885 R11 2.06080 -0.00001 0.00000 0.00024 0.00024 2.06103 R12 2.05550 -0.00004 0.00000 -0.00010 -0.00010 2.05540 R13 2.69691 0.00018 0.00000 0.00188 0.00188 2.69879 R14 2.04738 0.00005 0.00000 0.00090 0.00090 2.04828 R15 2.04698 0.00028 0.00000 0.00159 0.00159 2.04857 R16 3.95307 0.00203 0.00000 -0.03226 -0.03226 3.92081 R17 2.04982 0.00023 0.00000 0.00088 0.00088 2.05071 R18 2.04595 -0.00001 0.00000 -0.00003 -0.00003 2.04592 R19 2.74337 0.00027 0.00000 0.00462 0.00462 2.74800 A1 2.10909 -0.00007 0.00000 -0.00040 -0.00046 2.10863 A2 2.12102 0.00000 0.00000 0.00026 0.00028 2.12130 A3 2.05307 0.00007 0.00000 0.00016 0.00019 2.05326 A4 2.12276 0.00010 0.00000 -0.00055 -0.00067 2.12209 A5 2.11878 -0.00013 0.00000 -0.00016 -0.00010 2.11868 A6 2.04136 0.00003 0.00000 0.00085 0.00090 2.04226 A7 2.04991 0.00011 0.00000 0.00194 0.00172 2.05163 A8 2.10414 -0.00032 0.00000 -0.00185 -0.00180 2.10234 A9 2.12382 0.00023 0.00000 -0.00169 -0.00164 2.12218 A10 2.06221 -0.00051 0.00000 -0.00007 -0.00023 2.06197 A11 2.11202 0.00128 0.00000 -0.00309 -0.00300 2.10902 A12 2.10103 -0.00074 0.00000 0.00304 0.00312 2.10415 A13 2.12308 0.00040 0.00000 0.00097 0.00086 2.12395 A14 2.04218 -0.00016 0.00000 -0.00034 -0.00029 2.04189 A15 2.11783 -0.00023 0.00000 -0.00057 -0.00052 2.11731 A16 2.09804 0.00001 0.00000 -0.00028 -0.00034 2.09770 A17 2.05793 0.00005 0.00000 0.00035 0.00036 2.05829 A18 2.12717 -0.00005 0.00000 0.00002 0.00003 2.12720 A19 2.13163 -0.00038 0.00000 -0.00051 -0.00055 2.13108 A20 2.16136 0.00051 0.00000 0.00485 0.00480 2.16616 A21 1.66560 0.00320 0.00000 0.00775 0.00773 1.67333 A22 1.98217 -0.00025 0.00000 -0.00629 -0.00632 1.97585 A23 1.73031 -0.00244 0.00000 0.00104 0.00104 1.73135 A24 1.43000 -0.00016 0.00000 0.00533 0.00530 1.43529 A25 2.14699 0.00007 0.00000 -0.00056 -0.00064 2.14635 A26 2.12532 0.00012 0.00000 0.00161 0.00153 2.12685 A27 1.95534 -0.00041 0.00000 -0.00852 -0.00860 1.94674 A28 2.25395 -0.00034 0.00000 -0.00817 -0.00817 2.24578 A29 2.12459 0.00483 0.00000 0.00164 0.00164 2.12623 D1 0.02013 -0.00010 0.00000 0.00211 0.00209 0.02222 D2 3.13542 -0.00019 0.00000 0.00893 0.00891 -3.13886 D3 -3.11633 0.00002 0.00000 -0.00371 -0.00373 -3.12006 D4 -0.00105 -0.00007 0.00000 0.00310 0.00309 0.00205 D5 -0.02393 0.00023 0.00000 0.01922 0.01920 -0.00473 D6 3.10695 0.00038 0.00000 0.02856 0.02855 3.13550 D7 3.11272 0.00012 0.00000 0.02482 0.02480 3.13752 D8 -0.03958 0.00027 0.00000 0.03416 0.03415 -0.00543 D9 0.01717 -0.00035 0.00000 -0.03206 -0.03207 -0.01490 D10 -3.01570 -0.00059 0.00000 -0.01567 -0.01567 -3.03138 D11 -3.09923 -0.00026 0.00000 -0.03857 -0.03859 -3.13782 D12 0.15108 -0.00050 0.00000 -0.02218 -0.02219 0.12889 D13 -0.04962 0.00068 0.00000 0.04092 0.04093 -0.00870 D14 -3.05673 0.00038 0.00000 0.04164 0.04164 -3.01509 D15 2.98195 0.00089 0.00000 0.02433 0.02432 3.00627 D16 -0.02516 0.00059 0.00000 0.02505 0.02504 -0.00012 D17 -2.77216 0.00054 0.00000 0.00073 0.00072 -2.77144 D18 -0.01063 -0.00025 0.00000 -0.02568 -0.02567 -0.03630 D19 0.48283 0.00030 0.00000 0.01759 0.01758 0.50041 D20 -3.03882 -0.00049 0.00000 -0.00882 -0.00881 -3.04763 D21 0.04775 -0.00057 0.00000 -0.02167 -0.02167 0.02608 D22 -3.10856 -0.00028 0.00000 -0.01730 -0.01730 -3.12586 D23 3.05574 -0.00012 0.00000 -0.02288 -0.02287 3.03286 D24 -0.10057 0.00018 0.00000 -0.01850 -0.01850 -0.11907 D25 2.91177 0.00116 0.00000 -0.00748 -0.00749 2.90428 D26 -0.37442 0.00012 0.00000 -0.02550 -0.02552 -0.39993 D27 1.09021 0.00206 0.00000 -0.01382 -0.01382 1.07640 D28 -0.09236 0.00084 0.00000 -0.00649 -0.00649 -0.09885 D29 2.90464 -0.00020 0.00000 -0.02451 -0.02451 2.88013 D30 -1.91392 0.00174 0.00000 -0.01283 -0.01281 -1.92673 D31 -0.01106 0.00011 0.00000 -0.00875 -0.00875 -0.01981 D32 -3.14150 -0.00005 0.00000 -0.01847 -0.01848 3.12320 D33 -3.13730 -0.00020 0.00000 -0.01332 -0.01331 3.13257 D34 0.01544 -0.00036 0.00000 -0.02304 -0.02304 -0.00760 D35 -0.97295 -0.00018 0.00000 -0.01473 -0.01474 -0.98769 D36 -3.13386 -0.00007 0.00000 -0.01642 -0.01643 3.13290 D37 1.18195 -0.00001 0.00000 -0.01055 -0.01053 1.17142 D38 -1.84416 -0.00005 0.00000 0.02507 0.02507 -1.81909 Item Value Threshold Converged? Maximum Force 0.004831 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.095161 0.001800 NO RMS Displacement 0.026940 0.001200 NO Predicted change in Energy=-5.692035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978493 -0.923099 -0.503680 2 6 0 -1.835780 -1.480119 -0.036970 3 6 0 -0.767921 -0.666687 0.539830 4 6 0 -0.966644 0.778086 0.579490 5 6 0 -2.207197 1.317129 0.033685 6 6 0 -3.171295 0.511678 -0.471590 7 1 0 -3.783048 -1.532456 -0.915768 8 1 0 -1.679836 -2.557907 -0.058879 9 1 0 -2.329627 2.400587 0.059182 10 1 0 -4.104589 0.909223 -0.863948 11 8 0 3.010562 -0.896566 -0.464734 12 6 0 0.046185 1.616375 0.968044 13 1 0 0.002914 2.686872 0.803680 14 1 0 0.883633 1.312523 1.585725 15 6 0 0.430953 -1.237313 0.887049 16 1 0 1.114065 -0.788395 1.600814 17 1 0 0.611235 -2.299276 0.778082 18 16 0 1.763266 -0.277879 -0.782619 19 8 0 1.349085 1.098387 -0.561320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354209 0.000000 3 C 2.457903 1.461059 0.000000 4 C 2.848653 2.496981 1.458915 0.000000 5 C 2.429461 2.822683 2.502644 1.458576 0.000000 6 C 1.448028 2.437160 2.861419 2.456874 1.354083 7 H 1.090157 2.137025 3.458224 3.937834 3.391888 8 H 2.134703 1.089232 2.183291 3.470592 3.911852 9 H 3.432889 3.913184 3.475359 2.181961 1.090651 10 H 2.180662 3.397108 3.948093 3.456502 2.138277 11 O 5.989241 4.900056 3.916495 4.439936 5.689805 12 C 4.214685 3.760335 2.461403 1.370957 2.457703 13 H 4.861056 4.631555 3.451110 2.152619 2.711767 14 H 4.927437 4.222226 2.781869 2.172937 3.458624 15 C 3.695562 2.459847 1.372398 2.471782 3.770046 16 H 4.603919 3.444184 2.163879 2.797555 4.233191 17 H 4.052521 2.706143 2.150391 3.464000 4.645005 18 S 4.793579 3.867106 2.882179 3.228439 4.356029 19 O 4.776783 4.131223 2.968119 2.601277 3.612342 6 7 8 9 10 6 C 0.000000 7 H 2.179454 0.000000 8 H 3.437606 2.491848 0.000000 9 H 2.134971 4.304857 5.002283 0.000000 10 H 1.087669 2.463305 4.306803 2.495361 0.000000 11 O 6.340233 6.838196 4.992456 6.297883 7.351573 12 C 3.693924 5.303481 4.632316 2.661860 4.591860 13 H 4.053811 5.923913 5.575246 2.465154 4.776254 14 H 4.616962 6.010764 4.925071 3.720115 5.571885 15 C 4.228600 4.592936 2.663491 4.641173 5.314579 16 H 4.934507 5.555945 3.700222 4.940167 6.015921 17 H 4.875518 4.771463 2.452836 5.590545 5.935463 18 S 5.006999 5.687996 4.192527 4.963324 5.987283 19 O 4.559179 5.778041 4.774442 3.951413 5.465338 11 12 13 14 15 11 O 0.000000 12 C 4.141891 0.000000 13 H 4.847252 1.083905 0.000000 14 H 3.688941 1.084055 1.809998 0.000000 15 C 2.932202 2.880650 3.948341 2.682299 0.000000 16 H 2.806224 2.706231 3.734643 2.113571 1.085186 17 H 3.044496 3.960769 5.023184 3.711007 1.082654 18 S 1.428136 3.098611 3.795383 2.985329 2.341658 19 O 2.598014 2.074805 2.489716 2.207329 2.897626 16 17 18 19 16 H 0.000000 17 H 1.792341 0.000000 18 S 2.522467 2.801608 0.000000 19 O 2.879237 3.725927 1.454177 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 -2.712825 -1.143901 -0.449358 2 6 0 -1.557761 -1.555641 0.125254 3 6 0 -0.581261 -0.603072 0.648470 4 6 0 -0.885046 0.817467 0.513493 5 6 0 -2.132334 1.195030 -0.141610 6 6 0 -3.009615 0.266345 -0.590453 7 1 0 -3.449922 -1.855612 -0.821645 8 1 0 -1.323854 -2.613900 0.233883 9 1 0 -2.333442 2.261891 -0.245941 10 1 0 -3.948314 0.544516 -1.064257 11 8 0 3.249401 -0.651652 -0.165534 12 6 0 0.044246 1.769422 0.844735 13 1 0 -0.067596 2.808364 0.556737 14 1 0 0.869484 1.601825 1.527428 15 6 0 0.636693 -1.037291 1.108378 16 1 0 1.249284 -0.460247 1.793493 17 1 0 0.898053 -2.087707 1.129792 18 16 0 1.978292 -0.170276 -0.603861 19 8 0 1.455731 1.186043 -0.559613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112835 0.6928675 0.5934012 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 337.4462494378 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002865 -0.000611 -0.001449 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372468784184E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9999 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 -0.000177805 0.000225214 -0.000061193 2 6 0.000193905 0.000052434 0.000190795 3 6 -0.000136696 -0.000087070 -0.000180538 4 6 -0.000062627 -0.000280204 -0.000033322 5 6 0.000324768 0.000210100 0.000082170 6 6 -0.000213311 -0.000281210 0.000027230 7 1 0.000025359 -0.000006701 -0.000054628 8 1 -0.000040658 -0.000012907 0.000080428 9 1 -0.000010225 0.000006211 0.000000156 10 1 0.000001763 0.000011244 -0.000016910 11 8 0.000164165 -0.000004291 -0.000040675 12 6 0.000226917 0.000257839 0.000002634 13 1 -0.000026886 -0.000030199 -0.000167466 14 1 -0.000080274 -0.000176501 -0.000088196 15 6 0.000194118 0.000037245 -0.000210573 16 1 -0.000032408 0.000028721 0.000038391 17 1 -0.000110184 -0.000059785 0.000053070 18 16 0.000223087 -0.000476382 0.000012056 19 8 -0.000463007 0.000586244 0.000366571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586244 RMS 0.000182367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000581263 RMS 0.000159952 Search for a saddle point. Step number 29 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 12 13 17 18 22 24 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13467 0.00496 0.00620 0.00824 0.01354 Eigenvalues --- 0.01767 0.01833 0.02099 0.02300 0.02695 Eigenvalues --- 0.02833 0.03018 0.03154 0.03538 0.04978 Eigenvalues --- 0.06656 0.08097 0.08617 0.09419 0.10162 Eigenvalues --- 0.10925 0.11049 0.11137 0.12318 0.12728 Eigenvalues --- 0.14245 0.15240 0.15631 0.15945 0.16952 Eigenvalues --- 0.22548 0.24022 0.24819 0.25723 0.26094 Eigenvalues --- 0.26328 0.26450 0.27624 0.28137 0.28234 Eigenvalues --- 0.36335 0.42391 0.46308 0.49835 0.52031 Eigenvalues --- 0.53004 0.54055 0.65900 0.69170 0.73111 Eigenvalues --- 1.00741 Eigenvectors required to have negative eigenvalues: R16 A29 A23 R19 R7 1 0.67027 0.23279 -0.22455 -0.22359 -0.19556 A21 D27 D19 R9 A28 1 0.18942 0.18803 -0.15402 -0.14972 0.13886 RFO step: Lambda0=1.362038687D-08 Lambda=-9.40263165D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00492313 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55908 0.00018 0.00000 0.00033 0.00033 2.55942 R2 2.73638 -0.00018 0.00000 -0.00040 -0.00040 2.73598 R3 2.06010 0.00001 0.00000 0.00003 0.00003 2.06013 R4 2.76100 -0.00011 0.00000 -0.00053 -0.00053 2.76048 R5 2.05835 0.00001 0.00000 0.00003 0.00003 2.05838 R6 2.75695 0.00000 0.00000 -0.00060 -0.00060 2.75634 R7 2.59346 0.00001 0.00000 0.00003 0.00003 2.59349 R8 2.75631 -0.00007 0.00000 -0.00039 -0.00039 2.75592 R9 2.59073 0.00015 0.00000 0.00006 0.00006 2.59079 R10 2.55885 0.00020 0.00000 0.00046 0.00046 2.55931 R11 2.06103 0.00001 0.00000 -0.00003 -0.00003 2.06100 R12 2.05540 0.00001 0.00000 -0.00002 -0.00002 2.05537 R13 2.69879 0.00014 0.00000 0.00008 0.00008 2.69887 R14 2.04828 0.00000 0.00000 0.00012 0.00012 2.04841 R15 2.04857 -0.00006 0.00000 -0.00038 -0.00038 2.04818 R16 3.92081 -0.00032 0.00000 -0.00550 -0.00550 3.91531 R17 2.05071 0.00002 0.00000 -0.00001 -0.00001 2.05070 R18 2.04592 0.00003 0.00000 -0.00032 -0.00032 2.04560 R19 2.74800 0.00057 0.00000 0.00195 0.00195 2.74995 A1 2.10863 -0.00002 0.00000 0.00007 0.00007 2.10870 A2 2.12130 0.00000 0.00000 -0.00020 -0.00020 2.12110 A3 2.05326 0.00002 0.00000 0.00013 0.00013 2.05338 A4 2.12209 0.00006 0.00000 0.00004 0.00004 2.12213 A5 2.11868 -0.00004 0.00000 -0.00005 -0.00005 2.11863 A6 2.04226 -0.00003 0.00000 0.00000 0.00000 2.04226 A7 2.05163 -0.00003 0.00000 -0.00029 -0.00029 2.05134 A8 2.10234 -0.00005 0.00000 0.00178 0.00178 2.10412 A9 2.12218 0.00008 0.00000 -0.00104 -0.00104 2.12114 A10 2.06197 0.00000 0.00000 0.00063 0.00063 2.06260 A11 2.10902 0.00048 0.00000 0.00039 0.00039 2.10940 A12 2.10415 -0.00047 0.00000 -0.00084 -0.00084 2.10331 A13 2.12395 0.00004 0.00000 -0.00040 -0.00040 2.12354 A14 2.04189 -0.00001 0.00000 0.00041 0.00041 2.04229 A15 2.11731 -0.00003 0.00000 0.00002 0.00002 2.11732 A16 2.09770 -0.00005 0.00000 -0.00017 -0.00017 2.09753 A17 2.05829 0.00003 0.00000 0.00017 0.00017 2.05846 A18 2.12720 0.00002 0.00000 -0.00001 -0.00001 2.12719 A19 2.13108 -0.00022 0.00000 -0.00128 -0.00129 2.12979 A20 2.16616 0.00005 0.00000 0.00004 0.00004 2.16621 A21 1.67333 0.00058 0.00000 0.00015 0.00015 1.67348 A22 1.97585 0.00017 0.00000 0.00176 0.00176 1.97761 A23 1.73135 -0.00026 0.00000 -0.00329 -0.00329 1.72805 A24 1.43529 -0.00029 0.00000 -0.00014 -0.00014 1.43515 A25 2.14635 -0.00002 0.00000 -0.00063 -0.00063 2.14572 A26 2.12685 -0.00011 0.00000 0.00020 0.00020 2.12705 A27 1.94674 0.00008 0.00000 -0.00055 -0.00055 1.94619 A28 2.24578 -0.00010 0.00000 -0.00136 -0.00136 2.24443 A29 2.12623 0.00045 0.00000 0.00308 0.00308 2.12931 D1 0.02222 -0.00004 0.00000 0.00383 0.00383 0.02605 D2 -3.13886 -0.00003 0.00000 0.00313 0.00313 -3.13574 D3 -3.12006 -0.00005 0.00000 0.00431 0.00431 -3.11575 D4 0.00205 -0.00004 0.00000 0.00361 0.00361 0.00565 D5 -0.00473 0.00000 0.00000 -0.00261 -0.00261 -0.00734 D6 3.13550 0.00000 0.00000 -0.00428 -0.00427 3.13123 D7 3.13752 0.00001 0.00000 -0.00307 -0.00307 3.13445 D8 -0.00543 0.00001 0.00000 -0.00474 -0.00474 -0.01017 D9 -0.01490 0.00008 0.00000 -0.00098 -0.00098 -0.01588 D10 -3.03138 0.00004 0.00000 -0.00489 -0.00489 -3.03627 D11 -3.13782 0.00007 0.00000 -0.00030 -0.00030 -3.13812 D12 0.12889 0.00003 0.00000 -0.00422 -0.00422 0.12467 D13 -0.00870 -0.00008 0.00000 -0.00296 -0.00296 -0.01166 D14 -3.01509 -0.00011 0.00000 -0.00433 -0.00433 -3.01942 D15 3.00627 -0.00005 0.00000 0.00122 0.00121 3.00748 D16 -0.00012 -0.00007 0.00000 -0.00015 -0.00016 -0.00028 D17 -2.77144 0.00005 0.00000 0.00470 0.00471 -2.76673 D18 -0.03630 -0.00008 0.00000 0.00156 0.00156 -0.03474 D19 0.50041 0.00002 0.00000 0.00056 0.00056 0.50098 D20 -3.04763 -0.00011 0.00000 -0.00258 -0.00258 -3.05021 D21 0.02608 0.00004 0.00000 0.00424 0.00424 0.03031 D22 -3.12586 -0.00001 0.00000 0.00696 0.00696 -3.11890 D23 3.03286 0.00015 0.00000 0.00570 0.00570 3.03856 D24 -0.11907 0.00010 0.00000 0.00842 0.00842 -0.11065 D25 2.90428 0.00002 0.00000 -0.00252 -0.00252 2.90176 D26 -0.39993 -0.00004 0.00000 0.00178 0.00178 -0.39816 D27 1.07640 0.00000 0.00000 0.00171 0.00171 1.07811 D28 -0.09885 -0.00005 0.00000 -0.00404 -0.00404 -0.10289 D29 2.88013 -0.00011 0.00000 0.00026 0.00026 2.88038 D30 -1.92673 -0.00007 0.00000 0.00019 0.00019 -1.92654 D31 -0.01981 0.00000 0.00000 -0.00151 -0.00151 -0.02132 D32 3.12320 0.00000 0.00000 0.00022 0.00022 3.12343 D33 3.13257 0.00005 0.00000 -0.00435 -0.00435 3.12822 D34 -0.00760 0.00005 0.00000 -0.00261 -0.00261 -0.01022 D35 -0.98769 -0.00026 0.00000 -0.00412 -0.00412 -0.99181 D36 3.13290 -0.00012 0.00000 -0.00206 -0.00206 3.13084 D37 1.17142 -0.00028 0.00000 -0.00409 -0.00409 1.16733 D38 -1.81909 -0.00020 0.00000 0.00646 0.00646 -1.81263 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.018479 0.001800 NO RMS Displacement 0.004919 0.001200 NO Predicted change in Energy=-4.694052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982072 -0.922819 -0.500448 2 6 0 -1.837886 -1.480763 -0.037956 3 6 0 -0.768224 -0.668511 0.536457 4 6 0 -0.966253 0.776001 0.577282 5 6 0 -2.205900 1.316855 0.031759 6 6 0 -3.172591 0.512091 -0.470305 7 1 0 -3.789562 -1.531958 -0.907127 8 1 0 -1.682565 -2.558627 -0.061161 9 1 0 -2.324748 2.400803 0.052154 10 1 0 -4.105372 0.910710 -0.862760 11 8 0 3.019229 -0.886788 -0.460379 12 6 0 0.046023 1.613813 0.968411 13 1 0 0.002953 2.684113 0.802298 14 1 0 0.883026 1.308986 1.585858 15 6 0 0.430374 -1.238796 0.885258 16 1 0 1.111416 -0.789779 1.600932 17 1 0 0.610721 -2.300761 0.778132 18 16 0 1.770314 -0.273974 -0.783440 19 8 0 1.348584 1.100564 -0.558894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354386 0.000000 3 C 2.457839 1.460781 0.000000 4 C 2.847985 2.496246 1.458595 0.000000 5 C 2.429367 2.822580 2.502661 1.458370 0.000000 6 C 1.447816 2.437176 2.861534 2.456627 1.354328 7 H 1.090174 2.137081 3.458029 3.937159 3.391936 8 H 2.134845 1.089245 2.183050 3.469937 3.911761 9 H 3.432770 3.913018 3.475343 2.182029 1.090635 10 H 2.180574 3.397195 3.948203 3.456290 2.138484 11 O 6.001544 4.911499 3.922515 4.441359 5.692119 12 C 4.214428 3.760091 2.461420 1.370989 2.456961 13 H 4.859782 4.630433 3.450431 2.151948 2.709641 14 H 4.926724 4.221709 2.781791 2.172816 3.457853 15 C 3.696594 2.460869 1.372414 2.470794 3.769582 16 H 4.603275 3.444095 2.163528 2.795753 4.231405 17 H 4.054831 2.708150 2.150380 3.463185 4.645166 18 S 4.804816 3.877008 2.888245 3.231533 4.359537 19 O 4.780385 4.133790 2.968214 2.598981 3.609710 6 7 8 9 10 6 C 0.000000 7 H 2.179358 0.000000 8 H 3.437570 2.491816 0.000000 9 H 2.135190 4.304940 5.002119 0.000000 10 H 1.087657 2.463398 4.306838 2.495609 0.000000 11 O 6.347882 6.853865 5.006126 6.295160 7.358862 12 C 3.693666 5.303322 4.632202 2.660721 4.591473 13 H 4.052318 5.922884 5.574303 2.461945 4.774486 14 H 4.616371 6.009910 4.924770 3.719426 5.571218 15 C 4.229008 4.594175 2.664991 4.640198 5.314972 16 H 4.933316 5.555247 3.701041 4.938193 6.014675 17 H 4.876903 4.774269 2.455620 5.590056 5.936969 18 S 5.014804 5.701758 4.202821 4.962074 5.994452 19 O 4.560172 5.783769 4.777582 3.944283 5.465713 11 12 13 14 15 11 O 0.000000 12 C 4.139372 0.000000 13 H 4.841860 1.083970 0.000000 14 H 3.684002 1.083852 1.810931 0.000000 15 C 2.938847 2.879586 3.946997 2.680844 0.000000 16 H 2.810368 2.704145 3.732885 2.111209 1.085183 17 H 3.055183 3.959670 5.021846 3.709022 1.082484 18 S 1.428181 3.099338 3.793205 2.984395 2.347525 19 O 2.598140 2.071895 2.484188 2.204574 2.898498 16 17 18 19 16 H 0.000000 17 H 1.791860 0.000000 18 S 2.526941 2.809098 0.000000 19 O 2.880016 3.728418 1.455209 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 -2.720161 -1.138624 -0.448811 2 6 0 -1.564169 -1.555056 0.120951 3 6 0 -0.583850 -0.606763 0.644017 4 6 0 -0.884236 0.814559 0.513206 5 6 0 -2.130012 1.197787 -0.141028 6 6 0 -3.011861 0.272573 -0.588828 7 1 0 -3.461826 -1.847545 -0.817379 8 1 0 -1.332859 -2.614254 0.226078 9 1 0 -2.325269 2.265445 -0.248113 10 1 0 -3.949566 0.554635 -1.062272 11 8 0 3.254476 -0.648021 -0.163246 12 6 0 0.046235 1.763794 0.849044 13 1 0 -0.063291 2.803176 0.561503 14 1 0 0.870762 1.592156 1.531269 15 6 0 0.632870 -1.043799 1.104573 16 1 0 1.244388 -0.469217 1.792703 17 1 0 0.892175 -2.094556 1.125635 18 16 0 1.983367 -0.169789 -0.605146 19 8 0 1.455863 1.185517 -0.554983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147569 0.6911864 0.5922157 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 337.3839004443 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001377 0.000160 0.000509 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372488097565E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9999 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 -0.000079440 0.000050173 0.000049856 2 6 0.000091531 -0.000058638 0.000036646 3 6 0.000104971 -0.000106295 0.000040418 4 6 -0.000239361 -0.000093221 0.000056705 5 6 0.000139862 0.000053100 -0.000253898 6 6 -0.000072706 -0.000051756 0.000060613 7 1 0.000067238 0.000004433 -0.000131261 8 1 -0.000064468 -0.000007580 0.000112440 9 1 -0.000076385 -0.000012090 0.000128723 10 1 -0.000006001 0.000010689 0.000023448 11 8 0.000019929 0.000016564 -0.000066425 12 6 0.000421149 0.000325779 -0.000405225 13 1 0.000006160 0.000012684 0.000037690 14 1 -0.000078306 -0.000117033 0.000116261 15 6 0.000178574 -0.000039993 -0.000225348 16 1 0.000054964 0.000076918 -0.000178728 17 1 -0.000064860 -0.000039966 -0.000097736 18 16 -0.000326172 0.000087417 0.000629188 19 8 -0.000076676 -0.000111184 0.000066633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629188 RMS 0.000158879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001469201 RMS 0.000258019 Search for a saddle point. Step number 30 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 12 13 17 18 22 24 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14485 0.00392 0.00562 0.00834 0.01348 Eigenvalues --- 0.01769 0.02016 0.02094 0.02300 0.02688 Eigenvalues --- 0.02871 0.03026 0.03175 0.03462 0.05042 Eigenvalues --- 0.06913 0.08064 0.08846 0.09447 0.10133 Eigenvalues --- 0.10924 0.11049 0.11135 0.12400 0.12716 Eigenvalues --- 0.14207 0.15292 0.15661 0.15941 0.16952 Eigenvalues --- 0.23475 0.24236 0.24870 0.25784 0.26095 Eigenvalues --- 0.26367 0.26599 0.27727 0.28137 0.28230 Eigenvalues --- 0.36297 0.42649 0.46375 0.49901 0.52210 Eigenvalues --- 0.52998 0.54441 0.66723 0.69469 0.73208 Eigenvalues --- 1.00654 Eigenvectors required to have negative eigenvalues: R16 A23 R19 A21 D17 1 -0.65761 0.21365 0.21280 -0.21018 0.20852 A29 D19 R7 D27 D30 1 -0.20574 0.18915 0.18749 -0.17856 -0.17403 RFO step: Lambda0=1.117057600D-05 Lambda=-1.71251250D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00443784 RMS(Int)= 0.00000930 Iteration 2 RMS(Cart)= 0.00001258 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55942 0.00006 0.00000 -0.00008 -0.00008 2.55934 R2 2.73598 0.00000 0.00000 0.00016 0.00016 2.73614 R3 2.06013 0.00000 0.00000 -0.00001 -0.00001 2.06012 R4 2.76048 -0.00002 0.00000 0.00029 0.00029 2.76077 R5 2.05838 0.00000 0.00000 -0.00002 -0.00002 2.05836 R6 2.75634 0.00017 0.00000 0.00056 0.00056 2.75690 R7 2.59349 0.00002 0.00000 -0.00040 -0.00040 2.59309 R8 2.75592 0.00002 0.00000 0.00019 0.00019 2.75611 R9 2.59079 0.00021 0.00000 -0.00017 -0.00017 2.59062 R10 2.55931 0.00004 0.00000 -0.00012 -0.00012 2.55919 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05537 0.00000 0.00000 0.00000 0.00000 2.05538 R13 2.69887 0.00000 0.00000 -0.00033 -0.00033 2.69854 R14 2.04841 0.00001 0.00000 -0.00009 -0.00009 2.04832 R15 2.04818 0.00004 0.00000 0.00010 0.00010 2.04828 R16 3.91531 -0.00070 0.00000 0.00244 0.00244 3.91776 R17 2.05070 -0.00005 0.00000 -0.00005 -0.00005 2.05065 R18 2.04560 0.00004 0.00000 0.00011 0.00011 2.04571 R19 2.74995 -0.00027 0.00000 -0.00077 -0.00077 2.74918 A1 2.10870 0.00002 0.00000 0.00006 0.00006 2.10876 A2 2.12110 -0.00002 0.00000 0.00002 0.00002 2.12112 A3 2.05338 0.00000 0.00000 -0.00008 -0.00008 2.05330 A4 2.12213 0.00000 0.00000 0.00004 0.00004 2.12217 A5 2.11863 -0.00001 0.00000 -0.00002 -0.00002 2.11861 A6 2.04226 0.00001 0.00000 -0.00002 -0.00002 2.04224 A7 2.05134 -0.00001 0.00000 0.00003 0.00002 2.05136 A8 2.10412 -0.00015 0.00000 -0.00070 -0.00070 2.10342 A9 2.12114 0.00013 0.00000 0.00037 0.00037 2.12151 A10 2.06260 -0.00002 0.00000 -0.00022 -0.00022 2.06238 A11 2.10940 -0.00015 0.00000 -0.00008 -0.00008 2.10932 A12 2.10331 0.00016 0.00000 0.00012 0.00012 2.10343 A13 2.12354 0.00000 0.00000 0.00022 0.00021 2.12375 A14 2.04229 0.00002 0.00000 -0.00020 -0.00020 2.04210 A15 2.11732 -0.00001 0.00000 -0.00004 -0.00004 2.11729 A16 2.09753 0.00001 0.00000 0.00005 0.00005 2.09758 A17 2.05846 0.00001 0.00000 -0.00005 -0.00005 2.05842 A18 2.12719 -0.00002 0.00000 0.00000 0.00000 2.12719 A19 2.12979 0.00010 0.00000 0.00062 0.00062 2.13042 A20 2.16621 -0.00012 0.00000 -0.00028 -0.00028 2.16592 A21 1.67348 -0.00063 0.00000 0.00090 0.00090 1.67438 A22 1.97761 0.00004 0.00000 -0.00054 -0.00054 1.97706 A23 1.72805 0.00069 0.00000 -0.00001 -0.00001 1.72804 A24 1.43515 -0.00012 0.00000 0.00030 0.00030 1.43545 A25 2.14572 0.00008 0.00000 0.00051 0.00051 2.14624 A26 2.12705 -0.00012 0.00000 -0.00003 -0.00004 2.12702 A27 1.94619 0.00009 0.00000 0.00060 0.00060 1.94679 A28 2.24443 0.00001 0.00000 0.00140 0.00140 2.24582 A29 2.12931 -0.00147 0.00000 -0.00127 -0.00127 2.12804 D1 0.02605 0.00000 0.00000 -0.00541 -0.00541 0.02064 D2 -3.13574 0.00006 0.00000 -0.00561 -0.00561 -3.14135 D3 -3.11575 -0.00009 0.00000 -0.00547 -0.00547 -3.12122 D4 0.00565 -0.00003 0.00000 -0.00567 -0.00567 -0.00002 D5 -0.00734 -0.00002 0.00000 0.00167 0.00167 -0.00567 D6 3.13123 -0.00001 0.00000 0.00294 0.00294 3.13417 D7 3.13445 0.00006 0.00000 0.00172 0.00172 3.13617 D8 -0.01017 0.00007 0.00000 0.00300 0.00300 -0.00718 D9 -0.01588 0.00010 0.00000 0.00429 0.00429 -0.01158 D10 -3.03627 0.00028 0.00000 0.00700 0.00699 -3.02928 D11 -3.13812 0.00004 0.00000 0.00449 0.00449 -3.13364 D12 0.12467 0.00022 0.00000 0.00719 0.00719 0.13186 D13 -0.01166 -0.00017 0.00000 0.00036 0.00036 -0.01130 D14 -3.01942 -0.00011 0.00000 0.00190 0.00190 -3.01752 D15 3.00748 -0.00038 0.00000 -0.00245 -0.00245 3.00503 D16 -0.00028 -0.00031 0.00000 -0.00091 -0.00091 -0.00119 D17 -2.76673 -0.00025 0.00000 -0.00549 -0.00549 -2.77223 D18 -0.03474 -0.00006 0.00000 -0.00205 -0.00205 -0.03679 D19 0.50098 -0.00006 0.00000 -0.00265 -0.00265 0.49832 D20 -3.05021 0.00014 0.00000 0.00079 0.00079 -3.04942 D21 0.03031 0.00016 0.00000 -0.00400 -0.00400 0.02631 D22 -3.11890 0.00001 0.00000 -0.00673 -0.00673 -3.12563 D23 3.03856 0.00006 0.00000 -0.00555 -0.00555 3.03301 D24 -0.11065 -0.00008 0.00000 -0.00828 -0.00828 -0.11893 D25 2.90176 -0.00031 0.00000 0.00088 0.00088 2.90263 D26 -0.39816 -0.00018 0.00000 -0.00084 -0.00084 -0.39900 D27 1.07811 -0.00075 0.00000 0.00012 0.00012 1.07823 D28 -0.10289 -0.00023 0.00000 0.00248 0.00248 -0.10041 D29 2.88038 -0.00010 0.00000 0.00076 0.00076 2.88115 D30 -1.92654 -0.00067 0.00000 0.00172 0.00172 -1.92482 D31 -0.02132 -0.00006 0.00000 0.00310 0.00310 -0.01822 D32 3.12343 -0.00007 0.00000 0.00178 0.00178 3.12521 D33 3.12822 0.00010 0.00000 0.00595 0.00595 3.13417 D34 -0.01022 0.00009 0.00000 0.00462 0.00462 -0.00559 D35 -0.99181 -0.00006 0.00000 0.00434 0.00434 -0.98747 D36 3.13084 -0.00015 0.00000 0.00346 0.00346 3.13430 D37 1.16733 -0.00013 0.00000 0.00398 0.00398 1.17131 D38 -1.81263 -0.00015 0.00000 -0.00717 -0.00717 -1.81980 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.017333 0.001800 NO RMS Displacement 0.004440 0.001200 NO Predicted change in Energy=-2.981590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979470 -0.922939 -0.503377 2 6 0 -1.837806 -1.480962 -0.034908 3 6 0 -0.768626 -0.668232 0.540119 4 6 0 -0.966743 0.776597 0.579851 5 6 0 -2.206232 1.316801 0.033058 6 6 0 -3.170579 0.511978 -0.473228 7 1 0 -3.784506 -1.531920 -0.915109 8 1 0 -1.684269 -2.559165 -0.053340 9 1 0 -2.327923 2.400333 0.058530 10 1 0 -4.102450 0.910369 -0.868077 11 8 0 3.014600 -0.891329 -0.469551 12 6 0 0.045831 1.614667 0.969336 13 1 0 0.002888 2.684944 0.803357 14 1 0 0.882914 1.310234 1.586959 15 6 0 0.430261 -1.238445 0.887201 16 1 0 1.114144 -0.788220 1.599355 17 1 0 0.610346 -2.300509 0.780000 18 16 0 1.766079 -0.274172 -0.785001 19 8 0 1.349007 1.101135 -0.559102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354344 0.000000 3 C 2.457964 1.460935 0.000000 4 C 2.848311 2.496649 1.458891 0.000000 5 C 2.429422 2.822735 2.502834 1.458471 0.000000 6 C 1.447902 2.437257 2.861669 2.456806 1.354264 7 H 1.090168 2.137052 3.458205 3.937506 3.391929 8 H 2.134786 1.089236 2.183169 3.470316 3.911908 9 H 3.432840 3.913234 3.475547 2.181995 1.090642 10 H 2.180622 3.397241 3.948339 3.456451 2.138427 11 O 5.994249 4.907385 3.921990 4.442332 5.690830 12 C 4.214353 3.760255 2.461543 1.370899 2.457057 13 H 4.859921 4.630942 3.450843 2.152191 2.710238 14 H 4.926924 4.221795 2.781688 2.172617 3.457959 15 C 3.695878 2.460331 1.372202 2.471129 3.769607 16 H 4.604053 3.444520 2.163608 2.796092 4.231938 17 H 4.053582 2.707246 2.150217 3.463502 4.644993 18 S 4.797963 3.873883 2.887206 3.230365 4.356567 19 O 4.778671 4.134947 2.970407 2.601007 3.610664 6 7 8 9 10 6 C 0.000000 7 H 2.179377 0.000000 8 H 3.437637 2.491761 0.000000 9 H 2.135116 4.304907 5.002342 0.000000 10 H 1.087660 2.463347 4.306862 2.495504 0.000000 11 O 6.342376 6.843737 5.003427 6.297338 7.352370 12 C 3.693537 5.303172 4.632493 2.661118 4.591335 13 H 4.052449 5.922789 5.575044 2.463422 4.774579 14 H 4.616535 6.010241 4.924761 3.719393 5.571441 15 C 4.228569 4.593333 2.664612 4.640580 5.314496 16 H 4.934062 5.556293 3.701184 4.938506 6.015503 17 H 4.876070 4.772719 2.454917 5.590336 5.936020 18 S 5.008576 5.692790 4.202550 4.962396 5.987460 19 O 4.558634 5.780371 4.780624 3.948316 5.463538 11 12 13 14 15 11 O 0.000000 12 C 4.142945 0.000000 13 H 4.845662 1.083922 0.000000 14 H 3.690555 1.083903 1.810609 0.000000 15 C 2.939400 2.880066 3.947488 2.681478 0.000000 16 H 2.811181 2.704086 3.732476 2.111193 1.085156 17 H 3.054112 3.960192 5.022379 3.709844 1.082544 18 S 1.428004 3.099139 3.793165 2.986054 2.347444 19 O 2.598486 2.073187 2.485314 2.206025 2.899918 16 17 18 19 16 H 0.000000 17 H 1.792253 0.000000 18 S 2.524762 2.809090 0.000000 19 O 2.878153 3.729610 1.454802 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 -2.715558 -1.140710 -0.451583 2 6 0 -1.562497 -1.555382 0.125258 3 6 0 -0.583680 -0.605379 0.648465 4 6 0 -0.884935 0.815792 0.514749 5 6 0 -2.130243 1.196728 -0.141933 6 6 0 -3.008649 0.270108 -0.593386 7 1 0 -3.453836 -1.850728 -0.824794 8 1 0 -1.332581 -2.614257 0.236419 9 1 0 -2.329164 2.264075 -0.245370 10 1 0 -3.945169 0.550626 -1.070088 11 8 0 3.251994 -0.651611 -0.168523 12 6 0 0.045068 1.766087 0.848512 13 1 0 -0.064803 2.805081 0.559882 14 1 0 0.869285 1.596148 1.531616 15 6 0 0.633376 -1.041228 1.108627 16 1 0 1.246986 -0.464469 1.793021 17 1 0 0.893083 -2.091920 1.130958 18 16 0 1.980583 -0.169503 -0.604739 19 8 0 1.456703 1.186787 -0.554986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0104377 0.6919911 0.5929193 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 337.3894645614 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000517 0.000020 -0.000144 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372718472977E-02 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9999 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 -0.000037698 0.000053927 -0.000007568 2 6 0.000015737 0.000006961 0.000110455 3 6 0.000060064 -0.000058894 -0.000080406 4 6 -0.000089700 -0.000116531 -0.000027141 5 6 0.000074096 0.000056686 -0.000041473 6 6 -0.000052802 -0.000070443 0.000039763 7 1 0.000023643 -0.000004223 -0.000037802 8 1 -0.000012090 -0.000000983 0.000015859 9 1 -0.000003876 -0.000000821 -0.000021452 10 1 -0.000011920 0.000007467 0.000031985 11 8 0.000051924 0.000003629 -0.000017869 12 6 0.000221333 0.000292038 -0.000121363 13 1 -0.000010057 0.000002334 -0.000031496 14 1 -0.000047446 -0.000134401 0.000020927 15 6 0.000164087 -0.000010399 -0.000140693 16 1 -0.000001615 0.000026165 -0.000063005 17 1 -0.000055391 -0.000022861 -0.000059806 18 16 -0.000143195 0.000061557 0.000321741 19 8 -0.000145094 -0.000091209 0.000109344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321741 RMS 0.000091605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000665693 RMS 0.000137551 Search for a saddle point. Step number 31 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 12 13 17 18 22 24 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14046 0.00436 0.00687 0.00888 0.01318 Eigenvalues --- 0.01718 0.01829 0.02294 0.02370 0.02667 Eigenvalues --- 0.02855 0.03023 0.03165 0.03245 0.05039 Eigenvalues --- 0.07153 0.08108 0.09281 0.09440 0.10113 Eigenvalues --- 0.10924 0.11048 0.11132 0.12528 0.12685 Eigenvalues --- 0.14136 0.15324 0.15680 0.15934 0.16911 Eigenvalues --- 0.23748 0.24526 0.24999 0.25875 0.26089 Eigenvalues --- 0.26375 0.26836 0.27879 0.28138 0.28184 Eigenvalues --- 0.36204 0.42972 0.46426 0.49989 0.52385 Eigenvalues --- 0.52987 0.55015 0.67819 0.69952 0.73342 Eigenvalues --- 1.00384 Eigenvectors required to have negative eigenvalues: R16 R19 A21 R7 A29 1 -0.71421 0.20524 -0.18970 0.17367 -0.16882 D38 R9 D27 D17 D34 1 0.15649 0.15352 -0.14773 0.13256 0.13254 RFO step: Lambda0=3.352291630D-06 Lambda=-4.48488594D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00216401 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55934 0.00003 0.00000 -0.00011 -0.00011 2.55923 R2 2.73614 -0.00004 0.00000 0.00011 0.00011 2.73624 R3 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R4 2.76077 -0.00003 0.00000 0.00015 0.00015 2.76092 R5 2.05836 0.00000 0.00000 0.00003 0.00003 2.05838 R6 2.75690 0.00008 0.00000 0.00054 0.00054 2.75744 R7 2.59309 0.00003 0.00000 -0.00029 -0.00029 2.59280 R8 2.75611 0.00001 0.00000 0.00033 0.00033 2.75644 R9 2.59062 0.00011 0.00000 -0.00043 -0.00043 2.59020 R10 2.55919 0.00003 0.00000 -0.00010 -0.00010 2.55909 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06102 R12 2.05538 0.00000 0.00000 0.00001 0.00001 2.05539 R13 2.69854 0.00004 0.00000 -0.00006 -0.00006 2.69848 R14 2.04832 0.00001 0.00000 -0.00013 -0.00013 2.04819 R15 2.04828 0.00001 0.00000 0.00003 0.00003 2.04831 R16 3.91776 -0.00045 0.00000 0.00546 0.00546 3.92322 R17 2.05065 -0.00003 0.00000 -0.00005 -0.00005 2.05060 R18 2.04571 0.00002 0.00000 0.00010 0.00010 2.04581 R19 2.74918 -0.00013 0.00000 -0.00122 -0.00122 2.74796 A1 2.10876 0.00000 0.00000 -0.00001 -0.00001 2.10876 A2 2.12112 -0.00001 0.00000 0.00000 0.00000 2.12112 A3 2.05330 0.00001 0.00000 0.00001 0.00001 2.05331 A4 2.12217 0.00002 0.00000 0.00016 0.00016 2.12233 A5 2.11861 -0.00002 0.00000 -0.00007 -0.00007 2.11854 A6 2.04224 -0.00001 0.00000 -0.00009 -0.00009 2.04215 A7 2.05136 -0.00002 0.00000 -0.00014 -0.00014 2.05122 A8 2.10342 -0.00008 0.00000 -0.00031 -0.00031 2.10312 A9 2.12151 0.00010 0.00000 0.00060 0.00060 2.12211 A10 2.06238 -0.00001 0.00000 -0.00018 -0.00018 2.06219 A11 2.10932 0.00001 0.00000 0.00059 0.00059 2.10991 A12 2.10343 0.00000 0.00000 -0.00026 -0.00026 2.10317 A13 2.12375 0.00000 0.00000 0.00009 0.00009 2.12384 A14 2.04210 0.00001 0.00000 -0.00005 -0.00005 2.04204 A15 2.11729 -0.00002 0.00000 -0.00003 -0.00003 2.11725 A16 2.09758 0.00000 0.00000 0.00002 0.00002 2.09759 A17 2.05842 0.00001 0.00000 0.00002 0.00002 2.05844 A18 2.12719 -0.00001 0.00000 -0.00004 -0.00004 2.12715 A19 2.13042 0.00000 0.00000 0.00025 0.00025 2.13066 A20 2.16592 -0.00007 0.00000 -0.00080 -0.00080 2.16512 A21 1.67438 -0.00027 0.00000 -0.00093 -0.00093 1.67345 A22 1.97706 0.00008 0.00000 0.00091 0.00091 1.97797 A23 1.72804 0.00036 0.00000 0.00047 0.00047 1.72851 A24 1.43545 -0.00014 0.00000 -0.00195 -0.00195 1.43350 A25 2.14624 0.00004 0.00000 0.00009 0.00009 2.14633 A26 2.12702 -0.00009 0.00000 -0.00047 -0.00047 2.12655 A27 1.94679 0.00007 0.00000 0.00073 0.00073 1.94752 A28 2.24582 -0.00004 0.00000 0.00036 0.00036 2.24618 A29 2.12804 -0.00067 0.00000 0.00028 0.00028 2.12832 D1 0.02064 0.00001 0.00000 0.00044 0.00044 0.02108 D2 -3.14135 0.00006 0.00000 0.00023 0.00023 -3.14112 D3 -3.12122 -0.00003 0.00000 -0.00003 -0.00003 -3.12125 D4 -0.00002 0.00001 0.00000 -0.00024 -0.00024 -0.00026 D5 -0.00567 -0.00002 0.00000 -0.00021 -0.00021 -0.00588 D6 3.13417 -0.00001 0.00000 -0.00026 -0.00026 3.13390 D7 3.13617 0.00003 0.00000 0.00025 0.00025 3.13642 D8 -0.00718 0.00003 0.00000 0.00019 0.00019 -0.00698 D9 -0.01158 0.00006 0.00000 0.00108 0.00108 -0.01050 D10 -3.02928 0.00013 0.00000 -0.00037 -0.00037 -3.02965 D11 -3.13364 0.00002 0.00000 0.00129 0.00129 -3.13235 D12 0.13186 0.00009 0.00000 -0.00017 -0.00017 0.13169 D13 -0.01130 -0.00012 0.00000 -0.00275 -0.00275 -0.01404 D14 -3.01752 -0.00009 0.00000 -0.00391 -0.00391 -3.02143 D15 3.00503 -0.00021 0.00000 -0.00135 -0.00135 3.00369 D16 -0.00119 -0.00018 0.00000 -0.00251 -0.00251 -0.00370 D17 -2.77223 -0.00008 0.00000 0.00095 0.00095 -2.77128 D18 -0.03679 -0.00002 0.00000 0.00221 0.00221 -0.03458 D19 0.49832 0.00000 0.00000 -0.00051 -0.00051 0.49781 D20 -3.04942 0.00006 0.00000 0.00075 0.00075 -3.04867 D21 0.02631 0.00012 0.00000 0.00310 0.00310 0.02941 D22 -3.12563 0.00005 0.00000 0.00327 0.00327 -3.12236 D23 3.03301 0.00009 0.00000 0.00433 0.00433 3.03734 D24 -0.11893 0.00002 0.00000 0.00450 0.00450 -0.11443 D25 2.90263 -0.00019 0.00000 0.00021 0.00021 2.90285 D26 -0.39900 -0.00009 0.00000 0.00322 0.00322 -0.39577 D27 1.07823 -0.00044 0.00000 0.00021 0.00021 1.07843 D28 -0.10041 -0.00016 0.00000 -0.00099 -0.00099 -0.10140 D29 2.88115 -0.00006 0.00000 0.00202 0.00202 2.88317 D30 -1.92482 -0.00042 0.00000 -0.00099 -0.00099 -1.92581 D31 -0.01822 -0.00005 0.00000 -0.00161 -0.00161 -0.01982 D32 3.12521 -0.00006 0.00000 -0.00155 -0.00155 3.12365 D33 3.13417 0.00002 0.00000 -0.00179 -0.00179 3.13238 D34 -0.00559 0.00002 0.00000 -0.00173 -0.00173 -0.00733 D35 -0.98747 -0.00009 0.00000 0.00046 0.00046 -0.98700 D36 3.13430 -0.00011 0.00000 0.00034 0.00034 3.13465 D37 1.17131 -0.00015 0.00000 -0.00032 -0.00032 1.17099 D38 -1.81980 -0.00007 0.00000 -0.00102 -0.00102 -1.82082 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.008653 0.001800 NO RMS Displacement 0.002164 0.001200 NO Predicted change in Energy=-5.662564D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980557 -0.923147 -0.501757 2 6 0 -1.838533 -1.481034 -0.034177 3 6 0 -0.768300 -0.668239 0.539002 4 6 0 -0.966616 0.776843 0.579057 5 6 0 -2.205860 1.316948 0.031145 6 6 0 -3.171060 0.511937 -0.473072 7 1 0 -3.786205 -1.532276 -0.912072 8 1 0 -1.685427 -2.559326 -0.051749 9 1 0 -2.326436 2.400666 0.053951 10 1 0 -4.103197 0.910272 -0.867369 11 8 0 3.016986 -0.890711 -0.468423 12 6 0 0.044441 1.615267 0.970921 13 1 0 0.001352 2.685557 0.805496 14 1 0 0.881574 1.309638 1.587912 15 6 0 0.430347 -1.239047 0.885340 16 1 0 1.114987 -0.789235 1.596987 17 1 0 0.609683 -2.301160 0.776865 18 16 0 1.768728 -0.273178 -0.784030 19 8 0 1.351560 1.101388 -0.557957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354285 0.000000 3 C 2.458097 1.461016 0.000000 4 C 2.848523 2.496858 1.459176 0.000000 5 C 2.429438 2.822747 2.503092 1.458646 0.000000 6 C 1.447958 2.437251 2.861882 2.456974 1.354211 7 H 1.090168 2.136997 3.458314 3.937713 3.391936 8 H 2.134701 1.089250 2.183190 3.470537 3.911934 9 H 3.432844 3.913235 3.475808 2.182120 1.090643 10 H 2.180692 3.397242 3.948559 3.456602 2.138364 11 O 5.997724 4.910511 3.923364 4.443763 5.692227 12 C 4.214610 3.760703 2.462011 1.370674 2.456833 13 H 4.860396 4.631491 3.451280 2.152076 2.710074 14 H 4.926267 4.221138 2.781060 2.171973 3.457720 15 C 3.695686 2.460058 1.372051 2.471665 3.769927 16 H 4.603926 3.444207 2.163501 2.796757 4.232717 17 H 4.052607 2.706318 2.149848 3.463805 4.644792 18 S 4.801859 3.877309 2.888425 3.231509 4.357793 19 O 4.782170 4.137625 2.971314 2.602320 3.612305 6 7 8 9 10 6 C 0.000000 7 H 2.179435 0.000000 8 H 3.437627 2.491637 0.000000 9 H 2.135050 4.304899 5.002358 0.000000 10 H 1.087667 2.463437 4.306850 2.495392 0.000000 11 O 6.345026 6.847762 5.007054 6.297476 7.355250 12 C 3.693494 5.303446 4.633090 2.660591 4.591212 13 H 4.052599 5.923323 5.575742 2.462638 4.774667 14 H 4.616040 6.009539 4.924111 3.719504 5.570982 15 C 4.228636 4.593037 2.664164 4.640967 5.314563 16 H 4.934409 5.556003 3.700523 4.939617 6.015880 17 H 4.875436 4.771533 2.453729 5.590221 5.935322 18 S 5.011447 5.697281 4.206412 4.962058 5.990576 19 O 4.561661 5.784308 4.783343 3.948444 5.466868 11 12 13 14 15 11 O 0.000000 12 C 4.145800 0.000000 13 H 4.848361 1.083856 0.000000 14 H 3.691888 1.083918 1.811110 0.000000 15 C 2.940190 2.881554 3.948789 2.681979 0.000000 16 H 2.809594 2.705486 3.733741 2.111832 1.085129 17 H 3.055359 3.961761 5.023767 3.710739 1.082595 18 S 1.427972 3.101490 3.795303 2.986379 2.347544 19 O 2.598099 2.076078 2.488304 2.206583 2.899893 16 17 18 19 16 H 0.000000 17 H 1.792721 0.000000 18 S 2.522486 2.809357 0.000000 19 O 2.876492 3.729540 1.454156 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 -2.717752 -1.140100 -0.450539 2 6 0 -1.564396 -1.555296 0.125195 3 6 0 -0.584110 -0.605868 0.646916 4 6 0 -0.885151 0.815721 0.514045 5 6 0 -2.130067 1.197105 -0.143510 6 6 0 -3.009734 0.270917 -0.593230 7 1 0 -3.456948 -1.849774 -0.822584 8 1 0 -1.335279 -2.614314 0.236782 9 1 0 -2.327421 2.264530 -0.249145 10 1 0 -3.946480 0.551902 -1.069229 11 8 0 3.253399 -0.651988 -0.168061 12 6 0 0.043518 1.766090 0.850379 13 1 0 -0.066211 2.805293 0.562697 14 1 0 0.867885 1.594375 1.532883 15 6 0 0.632673 -1.042971 1.106161 16 1 0 1.247313 -0.467079 1.790317 17 1 0 0.891368 -2.094001 1.126784 18 16 0 1.982361 -0.168931 -0.604207 19 8 0 1.458864 1.186785 -0.553651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110444 0.6913766 0.5923402 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 337.3499155827 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000243 0.000094 0.000092 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372768243210E-02 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9999 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 -0.000029429 0.000029740 -0.000011391 2 6 0.000010404 0.000002090 0.000054637 3 6 0.000032778 -0.000033898 -0.000005855 4 6 -0.000058287 -0.000069567 -0.000030478 5 6 0.000064981 0.000026896 -0.000042688 6 6 -0.000029535 -0.000029570 0.000037833 7 1 0.000014456 -0.000000645 -0.000024149 8 1 -0.000006763 -0.000000591 0.000007829 9 1 -0.000016563 -0.000003622 0.000024597 10 1 -0.000001581 0.000002268 0.000004274 11 8 0.000022676 -0.000006166 -0.000019022 12 6 0.000116254 0.000113561 -0.000110671 13 1 0.000006005 0.000000981 0.000015051 14 1 -0.000038942 -0.000047278 0.000021179 15 6 0.000032234 0.000001824 -0.000044914 16 1 0.000004246 0.000007262 -0.000025796 17 1 -0.000022193 -0.000006435 -0.000017173 18 16 0.000023247 -0.000092820 0.000114911 19 8 -0.000123990 0.000105970 0.000051825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123990 RMS 0.000047476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000177830 RMS 0.000045020 Search for a saddle point. Step number 32 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 12 13 17 18 22 24 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12389 0.00359 0.00674 0.00886 0.01290 Eigenvalues --- 0.01363 0.01846 0.02213 0.02306 0.02659 Eigenvalues --- 0.02837 0.03023 0.03050 0.03262 0.05029 Eigenvalues --- 0.07068 0.08108 0.09088 0.09533 0.10044 Eigenvalues --- 0.10924 0.11048 0.11129 0.12508 0.12677 Eigenvalues --- 0.13997 0.15326 0.15681 0.15920 0.16873 Eigenvalues --- 0.23746 0.24644 0.25152 0.25930 0.26094 Eigenvalues --- 0.26377 0.27044 0.28056 0.28174 0.28312 Eigenvalues --- 0.35700 0.43139 0.46486 0.49997 0.52416 Eigenvalues --- 0.52979 0.55228 0.68478 0.70189 0.73249 Eigenvalues --- 1.00277 Eigenvectors required to have negative eigenvalues: R16 R19 A21 R7 D17 1 -0.70716 0.19772 -0.18906 0.16760 0.15952 R9 A29 D34 D38 D27 1 0.15360 -0.14576 0.14408 0.14261 -0.12653 RFO step: Lambda0=3.847953499D-07 Lambda=-5.61897975D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072930 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55923 0.00002 0.00000 -0.00001 -0.00001 2.55922 R2 2.73624 -0.00002 0.00000 0.00004 0.00004 2.73629 R3 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76092 -0.00001 0.00000 0.00010 0.00010 2.76102 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75744 0.00003 0.00000 0.00027 0.00027 2.75772 R7 2.59280 -0.00001 0.00000 -0.00024 -0.00024 2.59256 R8 2.75644 -0.00001 0.00000 0.00009 0.00009 2.75653 R9 2.59020 0.00007 0.00000 -0.00018 -0.00018 2.59002 R10 2.55909 0.00001 0.00000 -0.00004 -0.00004 2.55905 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06100 R12 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.69848 0.00002 0.00000 -0.00013 -0.00013 2.69834 R14 2.04819 0.00000 0.00000 -0.00011 -0.00011 2.04808 R15 2.04831 0.00000 0.00000 0.00001 0.00001 2.04832 R16 3.92322 -0.00016 0.00000 0.00194 0.00194 3.92516 R17 2.05060 -0.00001 0.00000 -0.00009 -0.00009 2.05050 R18 2.04581 0.00000 0.00000 -0.00003 -0.00003 2.04578 R19 2.74796 0.00009 0.00000 -0.00018 -0.00018 2.74778 A1 2.10876 0.00000 0.00000 0.00003 0.00003 2.10879 A2 2.12112 0.00000 0.00000 -0.00004 -0.00004 2.12108 A3 2.05331 0.00001 0.00000 0.00001 0.00001 2.05332 A4 2.12233 0.00001 0.00000 0.00011 0.00011 2.12244 A5 2.11854 -0.00001 0.00000 -0.00009 -0.00009 2.11845 A6 2.04215 0.00000 0.00000 -0.00002 -0.00002 2.04213 A7 2.05122 -0.00002 0.00000 -0.00020 -0.00020 2.05102 A8 2.10312 -0.00003 0.00000 0.00000 0.00000 2.10312 A9 2.12211 0.00005 0.00000 0.00027 0.00027 2.12239 A10 2.06219 0.00000 0.00000 0.00009 0.00009 2.06228 A11 2.10991 0.00005 0.00000 0.00024 0.00024 2.11015 A12 2.10317 -0.00005 0.00000 -0.00023 -0.00023 2.10294 A13 2.12384 0.00001 0.00000 -0.00002 -0.00002 2.12382 A14 2.04204 0.00000 0.00000 0.00002 0.00002 2.04207 A15 2.11725 -0.00001 0.00000 -0.00001 -0.00001 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12715 0.00000 0.00000 0.00001 0.00001 2.12716 A19 2.13066 0.00000 0.00000 0.00051 0.00051 2.13117 A20 2.16512 -0.00002 0.00000 -0.00053 -0.00053 2.16459 A21 1.67345 -0.00002 0.00000 -0.00014 -0.00014 1.67332 A22 1.97797 0.00002 0.00000 0.00005 0.00005 1.97803 A23 1.72851 0.00009 0.00000 0.00056 0.00056 1.72907 A24 1.43350 -0.00006 0.00000 -0.00073 -0.00073 1.43277 A25 2.14633 0.00002 0.00000 0.00018 0.00018 2.14651 A26 2.12655 -0.00004 0.00000 -0.00012 -0.00012 2.12643 A27 1.94752 0.00002 0.00000 0.00041 0.00041 1.94793 A28 2.24618 0.00001 0.00000 0.00059 0.00059 2.24677 A29 2.12832 -0.00018 0.00000 0.00002 0.00002 2.12834 D1 0.02108 -0.00001 0.00000 -0.00072 -0.00072 0.02036 D2 -3.14112 0.00001 0.00000 -0.00053 -0.00053 3.14154 D3 -3.12125 -0.00002 0.00000 -0.00078 -0.00078 -3.12203 D4 -0.00026 0.00000 0.00000 -0.00059 -0.00059 -0.00085 D5 -0.00588 0.00000 0.00000 0.00079 0.00079 -0.00508 D6 3.13390 0.00000 0.00000 0.00064 0.00064 3.13454 D7 3.13642 0.00002 0.00000 0.00086 0.00086 3.13728 D8 -0.00698 0.00001 0.00000 0.00070 0.00070 -0.00628 D9 -0.01050 0.00002 0.00000 0.00028 0.00028 -0.01023 D10 -3.02965 0.00004 0.00000 -0.00040 -0.00040 -3.03005 D11 -3.13235 0.00000 0.00000 0.00010 0.00010 -3.13226 D12 0.13169 0.00003 0.00000 -0.00058 -0.00058 0.13111 D13 -0.01404 -0.00003 0.00000 0.00009 0.00009 -0.01395 D14 -3.02143 -0.00003 0.00000 -0.00070 -0.00070 -3.02213 D15 3.00369 -0.00006 0.00000 0.00076 0.00076 3.00444 D16 -0.00370 -0.00006 0.00000 -0.00004 -0.00004 -0.00374 D17 -2.77128 -0.00003 0.00000 -0.00066 -0.00066 -2.77194 D18 -0.03458 -0.00001 0.00000 0.00089 0.00089 -0.03369 D19 0.49781 0.00000 0.00000 -0.00133 -0.00133 0.49649 D20 -3.04867 0.00002 0.00000 0.00023 0.00023 -3.04845 D21 0.02941 0.00003 0.00000 -0.00001 -0.00001 0.02940 D22 -3.12236 -0.00001 0.00000 -0.00085 -0.00085 -3.12321 D23 3.03734 0.00004 0.00000 0.00082 0.00082 3.03816 D24 -0.11443 0.00000 0.00000 -0.00002 -0.00002 -0.11445 D25 2.90285 -0.00003 0.00000 0.00072 0.00072 2.90357 D26 -0.39577 -0.00005 0.00000 0.00099 0.00099 -0.39478 D27 1.07843 -0.00013 0.00000 0.00000 0.00000 1.07843 D28 -0.10140 -0.00004 0.00000 -0.00012 -0.00012 -0.10152 D29 2.88317 -0.00005 0.00000 0.00015 0.00015 2.88332 D30 -1.92581 -0.00013 0.00000 -0.00084 -0.00084 -1.92665 D31 -0.01982 -0.00002 0.00000 -0.00042 -0.00042 -0.02024 D32 3.12365 -0.00002 0.00000 -0.00026 -0.00026 3.12340 D33 3.13238 0.00002 0.00000 0.00046 0.00046 3.13284 D34 -0.00733 0.00002 0.00000 0.00062 0.00062 -0.00671 D35 -0.98700 -0.00005 0.00000 -0.00066 -0.00066 -0.98766 D36 3.13465 -0.00007 0.00000 -0.00128 -0.00128 3.13337 D37 1.17099 -0.00008 0.00000 -0.00120 -0.00120 1.16979 D38 -1.82082 -0.00005 0.00000 0.00006 0.00006 -1.82076 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003251 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-8.854083D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980810 -0.923094 -0.501699 2 6 0 -1.838831 -1.481025 -0.034078 3 6 0 -0.768231 -0.668327 0.538685 4 6 0 -0.966551 0.776908 0.578492 5 6 0 -2.206007 1.317026 0.030949 6 6 0 -3.171438 0.511992 -0.472736 7 1 0 -3.786313 -1.532202 -0.912320 8 1 0 -1.685952 -2.559356 -0.051465 9 1 0 -2.326862 2.400693 0.054333 10 1 0 -4.103807 0.910283 -0.866534 11 8 0 3.018680 -0.890420 -0.467680 12 6 0 0.044100 1.615556 0.970588 13 1 0 0.001065 2.685882 0.805775 14 1 0 0.881292 1.309468 1.587281 15 6 0 0.430026 -1.239402 0.885428 16 1 0 1.115182 -0.789328 1.596336 17 1 0 0.609056 -2.301538 0.776823 18 16 0 1.770448 -0.273158 -0.783606 19 8 0 1.352420 1.101206 -0.558501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354279 0.000000 3 C 2.458213 1.461068 0.000000 4 C 2.848519 2.496874 1.459322 0.000000 5 C 2.429439 2.822789 2.503322 1.458692 0.000000 6 C 1.447981 2.437289 2.862085 2.456988 1.354192 7 H 1.090164 2.136964 3.458398 3.937711 3.391935 8 H 2.134647 1.089253 2.183227 3.470597 3.911980 9 H 3.432839 3.913276 3.476034 2.182170 1.090636 10 H 2.180710 3.397271 3.948761 3.456626 2.138354 11 O 5.999675 4.912457 3.924639 4.444831 5.693751 12 C 4.214553 3.760798 2.462223 1.370579 2.456629 13 H 4.860636 4.631813 3.451648 2.152236 2.710220 14 H 4.925851 4.220750 2.780675 2.171589 3.457404 15 C 3.695669 2.459997 1.371925 2.471870 3.770163 16 H 4.603997 3.444254 2.163449 2.796911 4.232902 17 H 4.052390 2.706095 2.149653 3.463915 4.644881 18 S 4.803784 3.879128 2.889551 3.232509 4.359401 19 O 4.783084 4.138480 2.971906 2.602988 3.613368 6 7 8 9 10 6 C 0.000000 7 H 2.179457 0.000000 8 H 3.437632 2.491512 0.000000 9 H 2.135018 4.304890 5.002404 0.000000 10 H 1.087669 2.463459 4.306826 2.495366 0.000000 11 O 6.346995 6.849636 5.009206 6.299106 7.357406 12 C 3.693335 5.303375 4.633310 2.660344 4.591031 13 H 4.052798 5.923540 5.576147 2.462772 4.774866 14 H 4.615654 6.009129 4.923823 3.719269 5.570617 15 C 4.228774 4.592945 2.664096 4.641276 5.314711 16 H 4.934531 5.556066 3.700621 4.939805 6.015999 17 H 4.875396 4.771200 2.453486 5.590401 5.935275 18 S 5.013516 5.699067 4.208258 4.963827 5.992853 19 O 4.562874 5.785032 4.784193 3.949854 5.468248 11 12 13 14 15 11 O 0.000000 12 C 4.146884 0.000000 13 H 4.849497 1.083796 0.000000 14 H 3.691991 1.083924 1.811096 0.000000 15 C 2.941737 2.882183 3.949457 2.681973 0.000000 16 H 2.809570 2.705964 3.734076 2.111807 1.085079 17 H 3.057177 3.962366 5.024426 3.710839 1.082580 18 S 1.427901 3.102372 3.796415 2.986036 2.348624 19 O 2.598315 2.077106 2.489700 2.206744 2.900722 16 17 18 19 16 H 0.000000 17 H 1.792916 0.000000 18 S 2.521890 2.810356 0.000000 19 O 2.876408 3.730194 1.454062 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 -2.718457 -1.139867 -0.450894 2 6 0 -1.565159 -1.555331 0.124748 3 6 0 -0.584440 -0.606216 0.646373 4 6 0 -0.885428 0.815550 0.513683 5 6 0 -2.130563 1.197224 -0.143391 6 6 0 -3.010525 0.271227 -0.592873 7 1 0 -3.457525 -1.849399 -0.823455 8 1 0 -1.336315 -2.614426 0.236183 9 1 0 -2.328180 2.264681 -0.248125 10 1 0 -3.947515 0.552391 -1.068290 11 8 0 3.254602 -0.651617 -0.167561 12 6 0 0.042848 1.765995 0.850495 13 1 0 -0.066822 2.805399 0.563742 14 1 0 0.867318 1.593552 1.532700 15 6 0 0.631939 -1.043759 1.105891 16 1 0 1.247138 -0.467886 1.789482 17 1 0 0.890296 -2.094866 1.126046 18 16 0 1.983642 -0.168677 -0.603834 19 8 0 1.459403 1.186671 -0.553829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113149 0.6909575 0.5920010 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 337.3220133489 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 0.000060 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776540172E-02 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9999 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 0.000002445 0.000000429 0.000001612 2 6 -0.000004999 0.000002758 0.000003114 3 6 0.000018949 -0.000009159 0.000023433 4 6 -0.000013979 0.000001653 -0.000014087 5 6 0.000005926 -0.000008623 -0.000011831 6 6 -0.000002793 -0.000002091 0.000006352 7 1 0.000003819 0.000000314 -0.000007122 8 1 0.000000023 -0.000000047 0.000004446 9 1 -0.000000248 0.000000225 0.000001921 10 1 -0.000001872 0.000000599 0.000004598 11 8 0.000002640 0.000003928 -0.000005812 12 6 0.000052786 0.000018392 -0.000014641 13 1 -0.000005385 -0.000001257 -0.000005256 14 1 -0.000012799 -0.000017437 0.000009799 15 6 -0.000006399 0.000015715 -0.000041450 16 1 0.000002214 -0.000000843 0.000000023 17 1 -0.000007098 -0.000007261 -0.000000168 18 16 -0.000009408 0.000017566 0.000043996 19 8 -0.000023821 -0.000014862 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052786 RMS 0.000013961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000060681 RMS 0.000013718 Search for a saddle point. Step number 33 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 12 13 17 18 22 24 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11629 0.00418 0.00631 0.00890 0.01052 Eigenvalues --- 0.01468 0.01815 0.02130 0.02283 0.02676 Eigenvalues --- 0.02816 0.02998 0.03055 0.03296 0.05027 Eigenvalues --- 0.06955 0.08061 0.09082 0.09615 0.10001 Eigenvalues --- 0.10924 0.11048 0.11129 0.12524 0.12678 Eigenvalues --- 0.13896 0.15330 0.15677 0.15913 0.16859 Eigenvalues --- 0.23740 0.24679 0.25252 0.25960 0.26097 Eigenvalues --- 0.26377 0.27164 0.28086 0.28176 0.28742 Eigenvalues --- 0.35365 0.43277 0.46530 0.50019 0.52448 Eigenvalues --- 0.52970 0.55417 0.69013 0.70342 0.73195 Eigenvalues --- 1.00229 Eigenvectors required to have negative eigenvalues: R16 R19 A21 R7 D20 1 -0.70578 0.19956 -0.17551 0.16405 -0.15869 D17 D38 R9 D34 A29 1 0.15776 0.15714 0.15231 0.14699 -0.13694 RFO step: Lambda0=2.554931752D-08 Lambda=-4.96041885D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017189 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 -0.00001 0.00000 -0.00004 -0.00004 2.55918 R2 2.73629 0.00000 0.00000 0.00002 0.00002 2.73631 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76102 0.00000 0.00000 0.00005 0.00005 2.76107 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75772 0.00000 0.00000 0.00006 0.00006 2.75778 R7 2.59256 -0.00002 0.00000 -0.00011 -0.00011 2.59245 R8 2.75653 0.00000 0.00000 0.00003 0.00003 2.75656 R9 2.59002 0.00002 0.00000 -0.00005 -0.00005 2.58997 R10 2.55905 0.00000 0.00000 -0.00003 -0.00003 2.55903 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.69834 0.00000 0.00000 -0.00004 -0.00004 2.69831 R14 2.04808 0.00000 0.00000 -0.00002 -0.00002 2.04806 R15 2.04832 0.00000 0.00000 0.00000 0.00000 2.04831 R16 3.92516 -0.00005 0.00000 0.00052 0.00052 3.92568 R17 2.05050 0.00000 0.00000 0.00001 0.00001 2.05051 R18 2.04578 0.00001 0.00000 0.00004 0.00004 2.04582 R19 2.74778 -0.00003 0.00000 -0.00021 -0.00021 2.74757 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05332 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12244 0.00000 0.00000 0.00003 0.00003 2.12247 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A6 2.04213 0.00000 0.00000 -0.00004 -0.00004 2.04209 A7 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 A8 2.10312 -0.00002 0.00000 -0.00010 -0.00010 2.10302 A9 2.12239 0.00002 0.00000 0.00010 0.00010 2.12249 A10 2.06228 -0.00001 0.00000 -0.00004 -0.00004 2.06224 A11 2.11015 0.00000 0.00000 0.00002 0.00002 2.11017 A12 2.10294 0.00000 0.00000 0.00004 0.00004 2.10297 A13 2.12382 0.00001 0.00000 0.00004 0.00004 2.12386 A14 2.04207 0.00000 0.00000 -0.00004 -0.00004 2.04203 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.13117 -0.00001 0.00000 -0.00004 -0.00004 2.13113 A20 2.16459 -0.00001 0.00000 -0.00018 -0.00018 2.16442 A21 1.67332 -0.00002 0.00000 -0.00014 -0.00014 1.67318 A22 1.97803 0.00001 0.00000 0.00025 0.00025 1.97827 A23 1.72907 0.00003 0.00000 0.00000 0.00000 1.72907 A24 1.43277 0.00000 0.00000 -0.00006 -0.00006 1.43271 A25 2.14651 0.00001 0.00000 0.00008 0.00008 2.14659 A26 2.12643 -0.00001 0.00000 -0.00005 -0.00005 2.12638 A27 1.94793 0.00000 0.00000 0.00002 0.00002 1.94795 A28 2.24677 -0.00001 0.00000 0.00010 0.00010 2.24687 A29 2.12834 -0.00006 0.00000 0.00001 0.00001 2.12835 D1 0.02036 0.00000 0.00000 -0.00019 -0.00019 0.02018 D2 3.14154 0.00000 0.00000 -0.00018 -0.00018 3.14136 D3 -3.12203 0.00000 0.00000 -0.00026 -0.00026 -3.12229 D4 -0.00085 0.00000 0.00000 -0.00025 -0.00025 -0.00111 D5 -0.00508 0.00000 0.00000 0.00030 0.00030 -0.00479 D6 3.13454 0.00000 0.00000 0.00033 0.00033 3.13487 D7 3.13728 0.00000 0.00000 0.00037 0.00037 3.13765 D8 -0.00628 0.00000 0.00000 0.00040 0.00040 -0.00588 D9 -0.01023 0.00000 0.00000 -0.00001 -0.00001 -0.01023 D10 -3.03005 0.00001 0.00000 0.00008 0.00008 -3.02996 D11 -3.13226 0.00000 0.00000 -0.00002 -0.00002 -3.13227 D12 0.13111 0.00001 0.00000 0.00007 0.00007 0.13118 D13 -0.01395 -0.00001 0.00000 0.00010 0.00010 -0.01385 D14 -3.02213 -0.00001 0.00000 -0.00007 -0.00007 -3.02220 D15 3.00444 -0.00002 0.00000 -0.00001 -0.00001 3.00444 D16 -0.00374 -0.00002 0.00000 -0.00018 -0.00018 -0.00392 D17 -2.77194 -0.00001 0.00000 -0.00021 -0.00021 -2.77215 D18 -0.03369 -0.00001 0.00000 -0.00005 -0.00005 -0.03374 D19 0.49649 0.00001 0.00000 -0.00011 -0.00011 0.49638 D20 -3.04845 0.00000 0.00000 0.00005 0.00005 -3.04840 D21 0.02940 0.00001 0.00000 0.00001 0.00001 0.02941 D22 -3.12321 0.00000 0.00000 -0.00005 -0.00005 -3.12326 D23 3.03816 0.00001 0.00000 0.00018 0.00018 3.03833 D24 -0.11445 0.00000 0.00000 0.00012 0.00012 -0.11434 D25 2.90357 -0.00001 0.00000 0.00003 0.00003 2.90360 D26 -0.39478 -0.00001 0.00000 0.00030 0.00030 -0.39448 D27 1.07843 -0.00003 0.00000 0.00013 0.00013 1.07856 D28 -0.10152 -0.00001 0.00000 -0.00014 -0.00014 -0.10165 D29 2.88332 -0.00001 0.00000 0.00013 0.00013 2.88345 D30 -1.92665 -0.00003 0.00000 -0.00004 -0.00004 -1.92669 D31 -0.02024 -0.00001 0.00000 -0.00020 -0.00020 -0.02044 D32 3.12340 -0.00001 0.00000 -0.00024 -0.00024 3.12316 D33 3.13284 0.00000 0.00000 -0.00014 -0.00014 3.13270 D34 -0.00671 0.00000 0.00000 -0.00017 -0.00017 -0.00688 D35 -0.98766 -0.00002 0.00000 -0.00034 -0.00034 -0.98800 D36 3.13337 -0.00001 0.00000 -0.00026 -0.00026 3.13310 D37 1.16979 -0.00002 0.00000 -0.00050 -0.00050 1.16928 D38 -1.82076 -0.00002 0.00000 0.00012 0.00012 -1.82064 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-1.202752D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4593 -DE/DX = 0.0 ! ! R7 R(3,15) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,18) 1.4279 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(12,19) 2.0771 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0851 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0826 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4541 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8247 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5288 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6464 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6068 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3781 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0053 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5149 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.4998 -DE/DX = 0.0 ! ! A9 A(4,3,15) 121.6038 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.16 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.9026 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.4894 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6862 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0018 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3089 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8774 -DE/DX = 0.0 ! ! A19 A(4,12,13) 122.1071 -DE/DX = 0.0 ! ! A20 A(4,12,14) 124.0221 -DE/DX = 0.0 ! ! A21 A(4,12,19) 95.8739 -DE/DX = 0.0 ! ! A22 A(13,12,14) 113.3326 -DE/DX = 0.0 ! ! A23 A(13,12,19) 99.0684 -DE/DX = 0.0 ! ! A24 A(14,12,19) 82.0916 -DE/DX = 0.0 ! ! A25 A(3,15,16) 122.9859 -DE/DX = 0.0 ! ! A26 A(3,15,17) 121.8355 -DE/DX = 0.0 ! ! A27 A(16,15,17) 111.6081 -DE/DX = 0.0 ! ! A28 A(11,18,19) 128.7304 -DE/DX = 0.0 ! ! A29 A(12,19,18) 121.945 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 1.1668 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.997 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8791 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0489 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2912 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.596 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.753 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3598 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.586 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -173.6089 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.465 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) 7.512 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7992 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -173.1555 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 172.142 -DE/DX = 0.0 ! ! D16 D(15,3,4,12) -0.2143 -DE/DX = 0.0 ! ! D17 D(2,3,15,16) -158.8203 -DE/DX = 0.0 ! ! D18 D(2,3,15,17) -1.9302 -DE/DX = 0.0 ! ! D19 D(4,3,15,16) 28.4466 -DE/DX = 0.0 ! ! D20 D(4,3,15,17) -174.6633 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6844 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.9468 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 174.0735 -DE/DX = 0.0 ! ! D24 D(12,4,5,9) -6.5577 -DE/DX = 0.0 ! ! D25 D(3,4,12,13) 166.3622 -DE/DX = 0.0 ! ! D26 D(3,4,12,14) -22.6193 -DE/DX = 0.0 ! ! D27 D(3,4,12,19) 61.7895 -DE/DX = 0.0 ! ! D28 D(5,4,12,13) -5.8164 -DE/DX = 0.0 ! ! D29 D(5,4,12,14) 165.2021 -DE/DX = 0.0 ! ! D30 D(5,4,12,19) -110.3891 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1597 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.9576 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.4985 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3842 -DE/DX = 0.0 ! ! D35 D(4,12,19,18) -56.5888 -DE/DX = 0.0 ! ! D36 D(13,12,19,18) 179.5286 -DE/DX = 0.0 ! ! D37 D(14,12,19,18) 67.0238 -DE/DX = 0.0 ! ! D38 D(11,18,19,12) -104.3221 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980810 -0.923094 -0.501699 2 6 0 -1.838831 -1.481025 -0.034078 3 6 0 -0.768231 -0.668327 0.538685 4 6 0 -0.966551 0.776908 0.578492 5 6 0 -2.206007 1.317026 0.030949 6 6 0 -3.171438 0.511992 -0.472736 7 1 0 -3.786313 -1.532202 -0.912320 8 1 0 -1.685952 -2.559356 -0.051465 9 1 0 -2.326862 2.400693 0.054333 10 1 0 -4.103807 0.910283 -0.866534 11 8 0 3.018680 -0.890420 -0.467680 12 6 0 0.044100 1.615556 0.970588 13 1 0 0.001065 2.685882 0.805775 14 1 0 0.881292 1.309468 1.587281 15 6 0 0.430026 -1.239402 0.885428 16 1 0 1.115182 -0.789328 1.596336 17 1 0 0.609056 -2.301538 0.776823 18 16 0 1.770448 -0.273158 -0.783606 19 8 0 1.352420 1.101206 -0.558501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354279 0.000000 3 C 2.458213 1.461068 0.000000 4 C 2.848519 2.496874 1.459322 0.000000 5 C 2.429439 2.822789 2.503322 1.458692 0.000000 6 C 1.447981 2.437289 2.862085 2.456988 1.354192 7 H 1.090164 2.136964 3.458398 3.937711 3.391935 8 H 2.134647 1.089253 2.183227 3.470597 3.911980 9 H 3.432839 3.913276 3.476034 2.182170 1.090636 10 H 2.180710 3.397271 3.948761 3.456626 2.138354 11 O 5.999675 4.912457 3.924639 4.444831 5.693751 12 C 4.214553 3.760798 2.462223 1.370579 2.456629 13 H 4.860636 4.631813 3.451648 2.152236 2.710220 14 H 4.925851 4.220750 2.780675 2.171589 3.457404 15 C 3.695669 2.459997 1.371925 2.471870 3.770163 16 H 4.603997 3.444254 2.163449 2.796911 4.232902 17 H 4.052390 2.706095 2.149653 3.463915 4.644881 18 S 4.803784 3.879128 2.889551 3.232509 4.359401 19 O 4.783084 4.138480 2.971906 2.602988 3.613368 6 7 8 9 10 6 C 0.000000 7 H 2.179457 0.000000 8 H 3.437632 2.491512 0.000000 9 H 2.135018 4.304890 5.002404 0.000000 10 H 1.087669 2.463459 4.306826 2.495366 0.000000 11 O 6.346995 6.849636 5.009206 6.299106 7.357406 12 C 3.693335 5.303375 4.633310 2.660344 4.591031 13 H 4.052798 5.923540 5.576147 2.462772 4.774866 14 H 4.615654 6.009129 4.923823 3.719269 5.570617 15 C 4.228774 4.592945 2.664096 4.641276 5.314711 16 H 4.934531 5.556066 3.700621 4.939805 6.015999 17 H 4.875396 4.771200 2.453486 5.590401 5.935275 18 S 5.013516 5.699067 4.208258 4.963827 5.992853 19 O 4.562874 5.785032 4.784193 3.949854 5.468248 11 12 13 14 15 11 O 0.000000 12 C 4.146884 0.000000 13 H 4.849497 1.083796 0.000000 14 H 3.691991 1.083924 1.811096 0.000000 15 C 2.941737 2.882183 3.949457 2.681973 0.000000 16 H 2.809570 2.705964 3.734076 2.111807 1.085079 17 H 3.057177 3.962366 5.024426 3.710839 1.082580 18 S 1.427901 3.102372 3.796415 2.986036 2.348624 19 O 2.598315 2.077106 2.489700 2.206744 2.900722 16 17 18 19 16 H 0.000000 17 H 1.792916 0.000000 18 S 2.521890 2.810356 0.000000 19 O 2.876408 3.730194 1.454062 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 -2.718457 -1.139867 -0.450894 2 6 0 -1.565159 -1.555331 0.124748 3 6 0 -0.584440 -0.606216 0.646373 4 6 0 -0.885428 0.815550 0.513683 5 6 0 -2.130563 1.197224 -0.143391 6 6 0 -3.010525 0.271227 -0.592873 7 1 0 -3.457525 -1.849399 -0.823455 8 1 0 -1.336315 -2.614426 0.236183 9 1 0 -2.328180 2.264681 -0.248125 10 1 0 -3.947515 0.552391 -1.068290 11 8 0 3.254602 -0.651617 -0.167561 12 6 0 0.042848 1.765995 0.850495 13 1 0 -0.066822 2.805399 0.563742 14 1 0 0.867318 1.593552 1.532700 15 6 0 0.631939 -1.043759 1.105891 16 1 0 1.247138 -0.467886 1.789482 17 1 0 0.890296 -2.094866 1.126046 18 16 0 1.983642 -0.168677 -0.603834 19 8 0 1.459403 1.186671 -0.553829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113149 0.6909575 0.5920010 ********************************************************************** 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 -- -1.16869 -1.10169 -1.08050 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84893 -0.77591 -0.74770 -0.71678 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59376 -0.56142 -0.54491 Alpha occ. eigenvalues -- -0.54016 -0.53153 -0.51860 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45782 -0.44367 -0.43623 -0.42759 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03884 -0.01312 0.02281 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08865 0.10090 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16548 0.17956 0.18548 0.18984 0.20313 Alpha virt. eigenvalues -- 0.20567 0.20983 0.21085 0.21235 0.21968 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23446 0.27917 0.28858 Alpha virt. eigenvalues -- 0.29448 0.29981 0.33102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055018 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259877 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795360 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142785 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069684 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221218 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.858730 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839398 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856687 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845506 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.633241 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.088853 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852261 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852392 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.543578 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821395 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823289 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801793 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.638935 Mulliken charges: 1 1 C -0.055018 2 C -0.259877 3 C 0.204640 4 C -0.142785 5 C -0.069684 6 C -0.221218 7 H 0.141270 8 H 0.160602 9 H 0.143313 10 H 0.154494 11 O -0.633241 12 C -0.088853 13 H 0.147739 14 H 0.147608 15 C -0.543578 16 H 0.178605 17 H 0.176711 18 S 1.198207 19 O -0.638935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086252 2 C -0.099275 3 C 0.204640 4 C -0.142785 5 C 0.073628 6 C -0.066724 11 O -0.633241 12 C 0.206494 15 C -0.188263 18 S 1.198207 19 O -0.638935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8228 Y= 0.5598 Z= -0.3802 Tot= 2.9028 N-N= 3.373220133489D+02 E-N=-6.031608900653D+02 KE=-3.430466812913D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|YTL14|23-Feb-2017 |0||# opt=(calcfc,ts,noeigen) pm6 geom=connectivity||Title Card Requir ed||0,1|C,-2.9808099353,-0.9230944381,-0.5016992069|C,-1.8388308137,-1 .4810252507,-0.0340783798|C,-0.7682311939,-0.6683269341,0.5386851816|C ,-0.9665508838,0.7769082242,0.5784919472|C,-2.2060069109,1.3170260233, 0.0309486413|C,-3.1714380666,0.511991511,-0.4727360327|H,-3.7863132359 ,-1.5322020961,-0.9123197137|H,-1.6859521655,-2.5593559523,-0.05146537 23|H,-2.3268624692,2.4006927439,0.0543330541|H,-4.1038067824,0.9102827 413,-0.8665339777|O,3.0186796654,-0.8904195142,-0.4676796291|C,0.04410 03751,1.6155558946,0.9705883252|H,0.001065152,2.6858822663,0.805775085 5|H,0.8812923187,1.3094681786,1.5872813787|C,0.4300256626,-1.239402208 3,0.8854278732|H,1.1151815833,-0.7893277432,1.5963359948|H,0.609055768 7,-2.3015384886,0.776822873|S,1.7704484037,-0.2731577763,-0.7836056396 |O,1.3524195276,1.1012058187,-0.5585014029||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.0037278|RMSD=4.055e-009|RMSF=1.396e-005|Dipole=-1.09613 96,0.3131521,-0.0683208|PG=C01 [X(C8H8O2S1)]||@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 15:49:56 2017.