Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2896. 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 24-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA endo 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 -2.55775 -1.10443 -0.26505 C -1.49366 -1.39007 0.52362 C -0.51703 -0.36786 0.88887 C -0.72711 0.97805 0.37485 C -1.87008 1.21372 -0.4958 C -2.75318 0.22908 -0.7913 H -3.29108 -1.86636 -0.52925 H -1.33167 -2.39326 0.91574 H -1.9937 2.222 -0.89169 H -3.61746 0.40529 -1.42735 O 1.76109 1.13312 -0.38398 C 0.21393 1.96227 0.57437 H 0.18707 2.89886 0.02887 H 0.91341 1.96133 1.40459 C 0.6278 -0.70949 1.56835 H 1.22497 0.00568 2.11729 H 0.82688 -1.73013 1.86257 S 2.06511 -0.28971 -0.30727 O 1.80169 -1.3501 -1.22001 Add virtual bond connecting atoms C12 and O11 Dist= 3.78D+00. Add virtual bond connecting atoms H14 and O11 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4468 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4602 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.456 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.3744 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.456 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.3762 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3553 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.9999 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.1456 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.457 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0807 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4237 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8031 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4716 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7246 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5526 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3661 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0809 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5377 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.4489 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 121.6339 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2942 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 120.7474 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 120.5107 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6214 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1187 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.2555 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1523 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9974 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8491 calculate D2E/DX2 analytically ! ! A19 A(12,11,18) 122.757 calculate D2E/DX2 analytically ! ! A20 A(14,11,18) 114.5519 calculate D2E/DX2 analytically ! ! A21 A(4,12,11) 99.382 calculate D2E/DX2 analytically ! ! A22 A(4,12,13) 121.8636 calculate D2E/DX2 analytically ! ! A23 A(4,12,14) 123.4232 calculate D2E/DX2 analytically ! ! A24 A(11,12,13) 97.8291 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 113.6712 calculate D2E/DX2 analytically ! ! A26 A(3,15,16) 123.1306 calculate D2E/DX2 analytically ! ! A27 A(3,15,17) 121.5191 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 112.6222 calculate D2E/DX2 analytically ! ! A29 A(11,18,19) 130.9199 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8864 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.3178 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4189 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.3768 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1858 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.416 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.8915 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2897 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0624 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -172.9808 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.7418 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,15) 7.2151 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6302 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) -173.9914 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) 171.3253 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,12) -1.0358 calculate D2E/DX2 analytically ! ! D17 D(2,3,15,16) -160.9331 calculate D2E/DX2 analytically ! ! D18 D(2,3,15,17) -1.0373 calculate D2E/DX2 analytically ! ! D19 D(4,3,15,16) 26.3136 calculate D2E/DX2 analytically ! ! D20 D(4,3,15,17) -173.7906 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.382 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.368 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,6) 174.7619 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,9) -5.9881 calculate D2E/DX2 analytically ! ! D25 D(3,4,12,11) 61.1574 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,13) 166.5398 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,14) -25.8804 calculate D2E/DX2 analytically ! ! D28 D(5,4,12,11) -111.0343 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,13) -5.6519 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,14) 161.9279 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.48 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.9339 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.3008 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.2853 calculate D2E/DX2 analytically ! ! D35 D(18,11,12,4) -39.9271 calculate D2E/DX2 analytically ! ! D36 D(18,11,12,13) -164.1773 calculate D2E/DX2 analytically ! ! D37 D(12,11,18,19) 100.7444 calculate D2E/DX2 analytically ! ! D38 D(14,11,18,19) 133.9109 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 -2.557746 -1.104425 -0.265050 2 6 0 -1.493660 -1.390066 0.523622 3 6 0 -0.517032 -0.367859 0.888866 4 6 0 -0.727106 0.978053 0.374854 5 6 0 -1.870078 1.213723 -0.495798 6 6 0 -2.753180 0.229082 -0.791296 7 1 0 -3.291083 -1.866361 -0.529247 8 1 0 -1.331667 -2.393263 0.915736 9 1 0 -1.993695 2.222004 -0.891693 10 1 0 -3.617460 0.405290 -1.427354 11 8 0 1.761092 1.133121 -0.383976 12 6 0 0.213934 1.962269 0.574367 13 1 0 0.187068 2.898856 0.028868 14 1 0 0.913409 1.961333 1.404590 15 6 0 0.627799 -0.709486 1.568345 16 1 0 1.224965 0.005680 2.117294 17 1 0 0.826875 -1.730129 1.862574 18 16 0 2.065108 -0.289708 -0.307270 19 8 0 1.801693 -1.350101 -1.220012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354944 0.000000 3 C 2.457349 1.460176 0.000000 4 C 2.845599 2.493537 1.455960 0.000000 5 C 2.428980 2.821458 2.499886 1.456008 0.000000 6 C 1.446848 2.436604 2.860007 2.454758 1.355251 7 H 1.090014 2.136848 3.457154 3.934726 3.392240 8 H 2.135095 1.089220 2.183258 3.467538 3.910583 9 H 3.431613 3.911547 3.472508 2.180780 1.090250 10 H 2.180180 3.397078 3.946554 3.454006 2.138856 11 O 4.865503 4.217063 3.010468 2.605954 3.633785 12 C 4.217990 3.762526 2.462259 1.376242 2.459406 13 H 4.862782 4.632977 3.450620 2.155204 2.710498 14 H 4.922955 4.219237 2.781595 2.172207 3.452274 15 C 3.696622 2.460736 1.374423 2.471432 3.768131 16 H 4.606170 3.446566 2.164052 2.791449 4.226927 17 H 4.046474 2.700614 2.147085 3.458673 4.636997 18 S 4.694286 3.816543 2.846805 3.141492 4.216816 19 O 4.469566 3.728432 3.284608 3.789291 4.536472 6 7 8 9 10 6 C 0.000000 7 H 2.179195 0.000000 8 H 3.436765 2.490966 0.000000 9 H 2.135096 4.304569 5.000577 0.000000 10 H 1.087474 2.464451 4.306602 2.494794 0.000000 11 O 4.621888 5.877284 4.867216 3.942318 5.526952 12 C 3.697667 5.306742 4.634229 2.662784 4.594633 13 H 4.055295 5.925902 5.576703 2.461968 4.776284 14 H 4.611560 6.005724 4.923601 3.713774 5.565065 15 C 4.228455 4.593026 2.664678 4.638712 5.314053 16 H 4.933097 5.559083 3.706081 4.932126 6.014424 17 H 4.868093 4.764131 2.448582 5.582200 5.927542 18 S 4.870249 5.587834 4.178369 4.808755 5.833454 19 O 4.839885 5.165273 3.932881 5.222327 5.700141 11 12 13 14 15 11 O 0.000000 12 C 1.999901 0.000000 13 H 2.401210 1.084198 0.000000 14 H 2.145570 1.085604 1.816351 0.000000 15 C 2.913951 2.880547 3.947704 2.691034 0.000000 16 H 2.795516 2.689061 3.716076 2.104660 1.081395 17 H 3.757386 3.958406 5.019894 3.720770 1.080701 18 S 1.456967 3.045575 3.715772 3.053533 2.400000 19 O 2.620495 4.088101 4.713847 4.317775 3.092467 16 17 18 19 16 H 0.000000 17 H 1.798997 0.000000 18 S 2.582945 2.883792 0.000000 19 O 3.648064 3.255308 1.423699 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 -2.557746 -1.104425 -0.265050 2 6 0 -1.493660 -1.390066 0.523622 3 6 0 -0.517032 -0.367859 0.888866 4 6 0 -0.727106 0.978053 0.374854 5 6 0 -1.870078 1.213723 -0.495798 6 6 0 -2.753180 0.229082 -0.791296 7 1 0 -3.291083 -1.866361 -0.529247 8 1 0 -1.331667 -2.393263 0.915736 9 1 0 -1.993695 2.222004 -0.891693 10 1 0 -3.617460 0.405290 -1.427354 11 8 0 1.761092 1.133121 -0.383976 12 6 0 0.213934 1.962269 0.574367 13 1 0 0.187068 2.898856 0.028868 14 1 0 0.913409 1.961333 1.404590 15 6 0 0.627799 -0.709486 1.568345 16 1 0 1.224965 0.005680 2.117294 17 1 0 0.826875 -1.730129 1.862574 18 16 0 2.065108 -0.289708 -0.307270 19 8 0 1.801693 -1.350101 -1.220012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6540886 0.8075135 0.6944303 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2084447061 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) = -0.503998554518E-02 A.U. after 22 cycles NFock= 21 Conv=0.88D-08 -V/T= 0.9999 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=1.42D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.23D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.01D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.86D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.22D-07 Max=5.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.39D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.97D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.82D-09 Max=5.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 -- -1.16902 -1.09742 -1.08403 -1.01330 -0.98674 Alpha occ. eigenvalues -- -0.90045 -0.84438 -0.77143 -0.75030 -0.71331 Alpha occ. eigenvalues -- -0.63111 -0.60887 -0.58882 -0.56830 -0.54591 Alpha occ. eigenvalues -- -0.53563 -0.52461 -0.51720 -0.50978 -0.49447 Alpha occ. eigenvalues -- -0.47793 -0.45355 -0.44422 -0.43188 -0.42725 Alpha occ. eigenvalues -- -0.39682 -0.37450 -0.34299 -0.30778 Alpha virt. eigenvalues -- -0.03032 -0.01403 0.01949 0.03309 0.04588 Alpha virt. eigenvalues -- 0.09470 0.10280 0.14430 0.14604 0.16292 Alpha virt. eigenvalues -- 0.17248 0.18420 0.18875 0.19556 0.20825 Alpha virt. eigenvalues -- 0.20993 0.21208 0.21600 0.21707 0.22553 Alpha virt. eigenvalues -- 0.22798 0.22944 0.23677 0.27929 0.28908 Alpha virt. eigenvalues -- 0.29459 0.30082 0.33081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057159 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246276 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801691 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172219 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070090 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216908 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 0.858834 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839367 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858894 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846981 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.631252 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.070237 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 0.854219 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853363 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.537558 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829964 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.828124 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.819381 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 6.607483 Mulliken charges: 1 1 C -0.057159 2 C -0.246276 3 C 0.198309 4 C -0.172219 5 C -0.070090 6 C -0.216908 7 H 0.141166 8 H 0.160633 9 H 0.141106 10 H 0.153019 11 O -0.631252 12 C -0.070237 13 H 0.145781 14 H 0.146637 15 C -0.537558 16 H 0.170036 17 H 0.171876 18 S 1.180619 19 O -0.607483 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084007 2 C -0.085643 3 C 0.198309 4 C -0.172219 5 C 0.071016 6 C -0.063889 11 O -0.631252 12 C 0.222181 15 C -0.195646 18 S 1.180619 19 O -0.607483 APT charges: 1 1 C -0.057159 2 C -0.246276 3 C 0.198309 4 C -0.172219 5 C -0.070090 6 C -0.216908 7 H 0.141166 8 H 0.160633 9 H 0.141106 10 H 0.153019 11 O -0.631252 12 C -0.070237 13 H 0.145781 14 H 0.146637 15 C -0.537558 16 H 0.170036 17 H 0.171876 18 S 1.180619 19 O -0.607483 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084007 2 C -0.085643 3 C 0.198309 4 C -0.172219 5 C 0.071016 6 C -0.063889 11 O -0.631252 12 C 0.222181 15 C -0.195646 18 S 1.180619 19 O -0.607483 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0119 Y= 1.5103 Z= 2.2669 Tot= 2.7240 N-N= 3.412084447061D+02 E-N=-6.110033357281D+02 KE=-3.439961335861D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.541 4.437 122.577 18.099 2.128 54.336 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 0.000046603 -0.000018839 0.000036306 2 6 -0.000037617 0.000039285 -0.000043283 3 6 0.000010640 -0.000010638 0.000004015 4 6 -0.000042954 -0.000005376 -0.000048607 5 6 -0.000012439 -0.000086157 0.000024999 6 6 0.000028154 0.000044087 0.000003810 7 1 0.000001222 0.000013066 -0.000008243 8 1 0.000006580 -0.000000654 0.000003157 9 1 0.000011856 0.000011681 0.000000085 10 1 0.000000557 -0.000010349 0.000012051 11 8 -0.000526865 0.000114088 0.000349995 12 6 0.000485247 -0.000248549 -0.000371877 13 1 0.000024434 -0.000012954 0.000016702 14 1 0.000034199 0.000031974 0.000055515 15 6 0.003562090 0.001119057 -0.004600748 16 1 -0.000029536 -0.000056609 -0.000033555 17 1 -0.000012017 -0.000033599 0.000031147 18 16 -0.003544899 -0.000807303 0.004636279 19 8 -0.000005255 -0.000082211 -0.000067750 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636279 RMS 0.001113864 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013264286 RMS 0.002910387 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07847 0.00689 0.00838 0.00902 0.01111 Eigenvalues --- 0.01647 0.01666 0.01986 0.02262 0.02311 Eigenvalues --- 0.02470 0.02706 0.02912 0.03044 0.03305 Eigenvalues --- 0.03713 0.06394 0.07575 0.07895 0.08567 Eigenvalues --- 0.09470 0.10294 0.10802 0.10943 0.11157 Eigenvalues --- 0.11260 0.13790 0.14836 0.14989 0.16490 Eigenvalues --- 0.19229 0.20753 0.24386 0.26264 0.26368 Eigenvalues --- 0.26791 0.27164 0.27483 0.27946 0.28063 Eigenvalues --- 0.29660 0.40523 0.41371 0.43038 0.46025 Eigenvalues --- 0.48826 0.57148 0.63788 0.66528 0.70451 Eigenvalues --- 0.80669 Eigenvectors required to have negative eigenvalues: R13 D19 D27 D30 D17 1 -0.65445 0.29090 -0.28087 -0.23777 0.22254 R15 R14 R7 A29 R9 1 0.20474 -0.16431 0.16331 -0.13880 0.13644 RFO step: Lambda0=1.594395057D-03 Lambda=-2.42953239D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04028998 RMS(Int)= 0.00080560 Iteration 2 RMS(Cart)= 0.00126310 RMS(Int)= 0.00027070 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00027070 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56047 0.00029 0.00000 -0.00182 -0.00182 2.55865 R2 2.73415 0.00061 0.00000 0.00346 0.00346 2.73761 R3 2.05983 -0.00001 0.00000 0.00020 0.00020 2.06003 R4 2.75933 -0.00027 0.00000 0.00084 0.00084 2.76018 R5 2.05833 0.00000 0.00000 0.00076 0.00076 2.05909 R6 2.75137 -0.00269 0.00000 0.00819 0.00819 2.75956 R7 2.59728 0.00040 0.00000 0.00030 0.00030 2.59758 R8 2.75146 -0.00039 0.00000 0.00757 0.00757 2.75902 R9 2.60072 -0.00246 0.00000 -0.01584 -0.01584 2.58488 R10 2.56105 0.00023 0.00000 -0.00339 -0.00339 2.55766 R11 2.06027 0.00001 0.00000 0.00025 0.00025 2.06052 R12 2.05503 -0.00001 0.00000 0.00071 0.00071 2.05574 R13 3.77927 -0.00429 0.00000 0.19094 0.19091 3.97018 R14 4.05454 -0.00076 0.00000 0.02541 0.02533 4.07987 R15 2.75327 0.00037 0.00000 -0.01047 -0.01047 2.74279 R16 2.04884 -0.00002 0.00000 -0.00227 -0.00227 2.04656 R17 2.05149 -0.00009 0.00000 -0.00279 -0.00258 2.04892 R18 2.04354 -0.00007 0.00000 0.00460 0.00460 2.04814 R19 2.04223 0.00004 0.00000 0.00371 0.00371 2.04594 R20 2.69040 0.00011 0.00000 0.00458 0.00458 2.69498 A1 2.10841 0.00006 0.00000 0.00008 0.00008 2.10849 A2 2.12008 -0.00002 0.00000 0.00100 0.00100 2.12108 A3 2.05468 -0.00005 0.00000 -0.00108 -0.00108 2.05360 A4 2.12149 -0.00077 0.00000 0.00101 0.00101 2.12250 A5 2.11824 0.00040 0.00000 -0.00012 -0.00012 2.11812 A6 2.04345 0.00038 0.00000 -0.00088 -0.00088 2.04257 A7 2.05142 0.00054 0.00000 0.00072 0.00072 2.05214 A8 2.10223 0.00268 0.00000 -0.00064 -0.00064 2.10159 A9 2.12291 -0.00343 0.00000 -0.00051 -0.00051 2.12240 A10 2.06462 0.00109 0.00000 -0.00415 -0.00415 2.06047 A11 2.10744 -0.00665 0.00000 0.00585 0.00585 2.11329 A12 2.10331 0.00537 0.00000 -0.00100 -0.00101 2.10230 A13 2.12269 -0.00097 0.00000 0.00126 0.00126 2.12395 A14 2.04411 0.00047 0.00000 -0.00294 -0.00294 2.04116 A15 2.11631 0.00050 0.00000 0.00170 0.00170 2.11801 A16 2.09705 0.00000 0.00000 0.00121 0.00121 2.09826 A17 2.05944 -0.00001 0.00000 -0.00194 -0.00194 2.05750 A18 2.12667 0.00001 0.00000 0.00073 0.00073 2.12739 A19 2.14251 -0.00957 0.00000 -0.02094 -0.02169 2.12082 A20 1.99931 -0.00695 0.00000 -0.00899 -0.00798 1.99133 A21 1.73454 -0.01326 0.00000 -0.03373 -0.03354 1.70100 A22 2.12692 0.00096 0.00000 0.00618 0.00558 2.13250 A23 2.15414 0.00146 0.00000 0.01314 0.01173 2.16587 A24 1.70744 0.00980 0.00000 0.03543 0.03557 1.74301 A25 1.98394 -0.00181 0.00000 -0.00458 -0.00562 1.97832 A26 2.14903 0.00002 0.00000 -0.00576 -0.00596 2.14307 A27 2.12091 -0.00002 0.00000 -0.00292 -0.00312 2.11779 A28 1.96563 -0.00001 0.00000 -0.00200 -0.00222 1.96341 A29 2.28498 0.00002 0.00000 -0.00816 -0.00816 2.27682 D1 0.01547 0.00063 0.00000 -0.00061 -0.00061 0.01486 D2 -3.12969 0.00124 0.00000 0.00133 0.00132 -3.12836 D3 -3.13145 -0.00013 0.00000 -0.00084 -0.00084 -3.13229 D4 0.00658 0.00048 0.00000 0.00109 0.00109 0.00767 D5 -0.00324 -0.00050 0.00000 0.00046 0.00046 -0.00278 D6 3.13140 -0.00061 0.00000 0.00006 0.00006 3.13146 D7 -3.13970 0.00024 0.00000 0.00068 0.00068 -3.13902 D8 -0.00506 0.00013 0.00000 0.00028 0.00027 -0.00478 D9 0.00109 0.00038 0.00000 -0.00146 -0.00147 -0.00038 D10 -3.01908 0.00257 0.00000 0.00250 0.00250 -3.01659 D11 -3.13709 -0.00020 0.00000 -0.00332 -0.00333 -3.14041 D12 0.12593 0.00199 0.00000 0.00064 0.00064 0.12657 D13 -0.02845 -0.00150 0.00000 0.00371 0.00370 -0.02475 D14 -3.03672 -0.00031 0.00000 -0.00210 -0.00211 -3.03883 D15 2.99019 -0.00327 0.00000 -0.00032 -0.00032 2.98987 D16 -0.01808 -0.00208 0.00000 -0.00613 -0.00613 -0.02421 D17 -2.80881 -0.00099 0.00000 0.01200 0.01197 -2.79684 D18 -0.01810 -0.00101 0.00000 -0.02653 -0.02650 -0.04460 D19 0.45926 0.00099 0.00000 0.01605 0.01602 0.47528 D20 -3.03322 0.00097 0.00000 -0.02248 -0.02245 -3.05567 D21 0.04157 0.00167 0.00000 -0.00401 -0.00400 0.03757 D22 -3.11311 0.00108 0.00000 -0.00240 -0.00239 -3.11550 D23 3.05017 -0.00047 0.00000 0.00233 0.00232 3.05249 D24 -0.10451 -0.00106 0.00000 0.00395 0.00393 -0.10058 D25 1.06740 -0.00813 0.00000 -0.03655 -0.03653 1.03087 D26 2.90667 -0.00494 0.00000 -0.01427 -0.01432 2.89235 D27 -0.45170 -0.00157 0.00000 0.07193 0.07198 -0.37972 D28 -1.93791 -0.00656 0.00000 -0.04227 -0.04225 -1.98017 D29 -0.09864 -0.00337 0.00000 -0.01998 -0.02005 -0.11869 D30 2.82618 0.00000 0.00000 0.06621 0.06625 2.89243 D31 -0.02583 -0.00065 0.00000 0.00184 0.00184 -0.02399 D32 3.12299 -0.00054 0.00000 0.00227 0.00227 3.12526 D33 3.12939 -0.00004 0.00000 0.00020 0.00019 3.12958 D34 -0.00498 0.00007 0.00000 0.00063 0.00062 -0.00435 D35 -0.69686 0.00013 0.00000 0.00284 0.00206 -0.69480 D36 -2.86543 -0.00005 0.00000 -0.00465 -0.00425 -2.86969 D37 1.75832 0.00083 0.00000 0.02146 0.02189 1.78022 D38 2.33719 -0.00081 0.00000 0.00822 0.00778 2.34497 Item Value Threshold Converged? Maximum Force 0.013264 0.000450 NO RMS Force 0.002910 0.000300 NO Maximum Displacement 0.141072 0.001800 NO RMS Displacement 0.041132 0.001200 NO Predicted change in Energy=-4.462448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544575 -1.103430 -0.279001 2 6 0 -1.473527 -1.385169 0.499939 3 6 0 -0.508113 -0.355494 0.875657 4 6 0 -0.736725 0.998841 0.379704 5 6 0 -1.892842 1.228623 -0.481824 6 6 0 -2.761639 0.236292 -0.785658 7 1 0 -3.268935 -1.871136 -0.551560 8 1 0 -1.294943 -2.392202 0.875796 9 1 0 -2.032271 2.240955 -0.862186 10 1 0 -3.632277 0.407395 -1.415045 11 8 0 1.800944 1.071228 -0.385914 12 6 0 0.181756 1.991111 0.586681 13 1 0 0.149252 2.929093 0.046300 14 1 0 0.929582 1.973032 1.371541 15 6 0 0.645522 -0.693335 1.542335 16 1 0 1.228241 0.024471 2.107914 17 1 0 0.845840 -1.715126 1.838951 18 16 0 2.053259 -0.352382 -0.258231 19 8 0 1.780687 -1.424753 -1.157978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353982 0.000000 3 C 2.457604 1.460622 0.000000 4 C 2.849870 2.498167 1.460294 0.000000 5 C 2.429890 2.823400 2.503928 1.460013 0.000000 6 C 1.448680 2.437442 2.861565 2.457605 1.353456 7 H 1.090118 2.136657 3.457782 3.939049 3.392196 8 H 2.134495 1.089623 2.183410 3.472303 3.912926 9 H 3.433289 3.913611 3.476306 2.182561 1.090381 10 H 2.180891 3.397153 3.948382 3.457622 2.137978 11 O 4.860463 4.188171 2.993132 2.651636 3.698382 12 C 4.214080 3.761217 2.462922 1.367862 2.455005 13 H 4.860428 4.631636 3.450866 2.149880 2.709366 14 H 4.925310 4.220443 2.781170 2.170108 3.457627 15 C 3.696235 2.460811 1.374580 2.475031 3.772855 16 H 4.604743 3.445609 2.162812 2.792347 4.230589 17 H 4.044107 2.698386 2.147026 3.464034 4.642416 18 S 4.658818 3.752292 2.801132 3.164930 4.256911 19 O 4.425351 3.652419 3.243083 3.817805 4.581747 6 7 8 9 10 6 C 0.000000 7 H 2.180230 0.000000 8 H 3.438111 2.491084 0.000000 9 H 2.134598 4.305243 5.003037 0.000000 10 H 1.087849 2.463601 4.306836 2.495519 0.000000 11 O 4.655542 5.864180 4.813707 4.035917 5.569531 12 C 3.691379 5.302812 4.634400 2.657734 4.589326 13 H 4.051742 5.923144 5.575836 2.461284 4.774353 14 H 4.614638 6.008618 4.924383 3.719394 5.570174 15 C 4.229952 4.592884 2.663799 4.643528 5.315756 16 H 4.933231 5.557942 3.704711 4.936115 6.015190 17 H 4.869343 4.761329 2.443164 5.588402 5.928500 18 S 4.879340 5.542419 4.081341 4.876650 5.851564 19 O 4.850816 5.105456 3.812046 5.297504 5.720405 11 12 13 14 15 11 O 0.000000 12 C 2.100927 0.000000 13 H 2.523204 1.082995 0.000000 14 H 2.158974 1.084240 1.810865 0.000000 15 C 2.857766 2.886972 3.950492 2.686890 0.000000 16 H 2.764573 2.697583 3.721733 2.104360 1.083830 17 H 3.691343 3.968045 5.026688 3.718601 1.082665 18 S 1.451424 3.115824 3.806056 3.053909 2.310847 19 O 2.612740 4.155544 4.802899 4.320623 3.019149 16 17 18 19 16 H 0.000000 17 H 1.801324 0.000000 18 S 2.534031 2.777247 0.000000 19 O 3.615452 3.152750 1.426120 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 -2.511581 -1.173474 -0.225686 2 6 0 -1.421861 -1.401468 0.544896 3 6 0 -0.484278 -0.332903 0.880343 4 6 0 -0.761913 1.000312 0.353168 5 6 0 -1.936132 1.171601 -0.497425 6 6 0 -2.777360 0.145219 -0.763350 7 1 0 -3.215087 -1.970120 -0.468158 8 1 0 -1.206735 -2.392346 0.943843 9 1 0 -2.112351 2.168871 -0.901568 10 1 0 -3.661309 0.272780 -1.384461 11 8 0 1.761729 1.131426 -0.450084 12 6 0 0.127673 2.025652 0.521573 13 1 0 0.058501 2.947782 -0.042138 14 1 0 0.886166 2.051229 1.295918 15 6 0 0.688235 -0.617315 1.538973 16 1 0 1.255682 0.132711 2.077633 17 1 0 0.924482 -1.624327 1.858781 18 16 0 2.060285 -0.279863 -0.289584 19 8 0 1.809445 -1.383243 -1.157599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6592417 0.8138395 0.6904643 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2651087962 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 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.017381 -0.003742 -0.010949 Ang= 2.39 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) = -0.539159370004E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9998 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 -0.000163185 0.000228774 -0.000177685 2 6 0.000266425 0.000140610 0.000224781 3 6 -0.001174212 0.000351010 -0.000289731 4 6 -0.001055032 -0.001208959 -0.000268636 5 6 0.000288641 0.000121248 0.000326714 6 6 -0.000120637 -0.000334705 0.000012386 7 1 0.000004944 -0.000003544 0.000000025 8 1 0.000002741 -0.000005118 -0.000014250 9 1 -0.000002132 -0.000004800 -0.000002060 10 1 0.000013263 -0.000000805 -0.000003316 11 8 -0.000310711 0.001384509 -0.000095865 12 6 0.001554701 0.000151035 -0.000556754 13 1 -0.000236653 0.000382134 0.000162566 14 1 -0.000055381 -0.000005934 0.000294433 15 6 0.000870901 -0.000101816 -0.000066957 16 1 -0.000221604 0.000076127 0.000439416 17 1 -0.000213173 -0.000142168 0.000359191 18 16 0.000599488 -0.000876408 -0.000149119 19 8 -0.000048385 -0.000151188 -0.000195139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554701 RMS 0.000465216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001838317 RMS 0.000439893 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.08162 0.00688 0.00838 0.00901 0.01111 Eigenvalues --- 0.01653 0.01672 0.01973 0.02275 0.02310 Eigenvalues --- 0.02635 0.02704 0.02885 0.03046 0.03271 Eigenvalues --- 0.03709 0.06385 0.07641 0.07893 0.08547 Eigenvalues --- 0.09474 0.10293 0.10802 0.10943 0.11157 Eigenvalues --- 0.11260 0.13788 0.14837 0.14993 0.16490 Eigenvalues --- 0.19252 0.20994 0.24399 0.26264 0.26366 Eigenvalues --- 0.26791 0.27157 0.27485 0.27950 0.28063 Eigenvalues --- 0.29652 0.40528 0.41402 0.43054 0.46022 Eigenvalues --- 0.48942 0.57364 0.63788 0.66529 0.70461 Eigenvalues --- 0.81074 Eigenvectors required to have negative eigenvalues: R13 D27 D19 D30 D17 1 -0.66177 -0.28418 0.28231 -0.23754 0.21308 R15 R14 R7 A29 R9 1 0.20106 -0.16453 0.16148 -0.13490 0.13279 RFO step: Lambda0=2.176825287D-07 Lambda=-4.68969489D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00625103 RMS(Int)= 0.00001823 Iteration 2 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55865 0.00013 0.00000 0.00024 0.00024 2.55889 R2 2.73761 -0.00029 0.00000 -0.00029 -0.00029 2.73732 R3 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76018 -0.00020 0.00000 -0.00030 -0.00030 2.75987 R5 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R6 2.75956 -0.00015 0.00000 -0.00052 -0.00052 2.75903 R7 2.59758 0.00076 0.00000 -0.00013 -0.00013 2.59745 R8 2.75902 -0.00024 0.00000 -0.00106 -0.00106 2.75797 R9 2.58488 0.00157 0.00000 0.00184 0.00184 2.58672 R10 2.55766 0.00017 0.00000 0.00043 0.00043 2.55809 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R13 3.97018 0.00016 0.00000 -0.00568 -0.00568 3.96449 R14 4.07987 0.00006 0.00000 0.00105 0.00106 4.08093 R15 2.74279 0.00107 0.00000 0.00164 0.00164 2.74443 R16 2.04656 0.00026 0.00000 0.00055 0.00055 2.04711 R17 2.04892 0.00018 0.00000 0.00082 0.00082 2.04973 R18 2.04814 0.00016 0.00000 -0.00019 -0.00019 2.04795 R19 2.04594 0.00019 0.00000 0.00012 0.00012 2.04606 R20 2.69498 0.00025 0.00000 -0.00039 -0.00039 2.69458 A1 2.10849 -0.00006 0.00000 0.00015 0.00015 2.10864 A2 2.12108 0.00002 0.00000 -0.00019 -0.00019 2.12089 A3 2.05360 0.00003 0.00000 0.00004 0.00004 2.05364 A4 2.12250 0.00005 0.00000 -0.00029 -0.00029 2.12221 A5 2.11812 -0.00003 0.00000 0.00002 0.00002 2.11814 A6 2.04257 -0.00002 0.00000 0.00026 0.00026 2.04283 A7 2.05214 0.00003 0.00000 -0.00006 -0.00006 2.05208 A8 2.10159 -0.00018 0.00000 0.00093 0.00093 2.10252 A9 2.12240 0.00019 0.00000 -0.00068 -0.00068 2.12172 A10 2.06047 -0.00004 0.00000 0.00068 0.00067 2.06114 A11 2.11329 0.00058 0.00000 -0.00124 -0.00124 2.11204 A12 2.10230 -0.00051 0.00000 0.00101 0.00101 2.10331 A13 2.12395 0.00009 0.00000 -0.00035 -0.00035 2.12360 A14 2.04116 -0.00004 0.00000 0.00041 0.00041 2.04157 A15 2.11801 -0.00005 0.00000 -0.00005 -0.00005 2.11796 A16 2.09826 -0.00006 0.00000 -0.00006 -0.00006 2.09821 A17 2.05750 0.00003 0.00000 0.00016 0.00016 2.05766 A18 2.12739 0.00003 0.00000 -0.00010 -0.00010 2.12729 A19 2.12082 0.00102 0.00000 -0.00262 -0.00262 2.11821 A20 1.99133 0.00064 0.00000 -0.00519 -0.00519 1.98614 A21 1.70100 0.00184 0.00000 0.00469 0.00469 1.70569 A22 2.13250 -0.00006 0.00000 0.00092 0.00090 2.13340 A23 2.16587 -0.00030 0.00000 -0.00237 -0.00238 2.16348 A24 1.74301 -0.00116 0.00000 0.00186 0.00186 1.74486 A25 1.97832 0.00026 0.00000 0.00019 0.00018 1.97849 A26 2.14307 -0.00015 0.00000 -0.00018 -0.00019 2.14288 A27 2.11779 -0.00013 0.00000 -0.00029 -0.00029 2.11750 A28 1.96341 0.00004 0.00000 -0.00054 -0.00054 1.96287 A29 2.27682 -0.00013 0.00000 -0.00028 -0.00028 2.27654 D1 0.01486 -0.00010 0.00000 -0.00013 -0.00013 0.01473 D2 -3.12836 -0.00018 0.00000 0.00006 0.00006 -3.12830 D3 -3.13229 0.00001 0.00000 0.00000 0.00000 -3.13229 D4 0.00767 -0.00006 0.00000 0.00019 0.00019 0.00786 D5 -0.00278 0.00008 0.00000 0.00090 0.00090 -0.00187 D6 3.13146 0.00009 0.00000 0.00086 0.00086 3.13232 D7 -3.13902 -0.00003 0.00000 0.00078 0.00078 -3.13824 D8 -0.00478 -0.00002 0.00000 0.00074 0.00074 -0.00405 D9 -0.00038 -0.00007 0.00000 -0.00194 -0.00194 -0.00232 D10 -3.01659 -0.00036 0.00000 -0.00357 -0.00357 -3.02016 D11 -3.14041 0.00001 0.00000 -0.00212 -0.00212 3.14065 D12 0.12657 -0.00029 0.00000 -0.00375 -0.00375 0.12281 D13 -0.02475 0.00024 0.00000 0.00317 0.00317 -0.02158 D14 -3.03883 0.00000 0.00000 -0.00092 -0.00092 -3.03975 D15 2.98987 0.00051 0.00000 0.00494 0.00494 2.99481 D16 -0.02421 0.00027 0.00000 0.00086 0.00086 -0.02335 D17 -2.79684 0.00055 0.00000 -0.00015 -0.00015 -2.79699 D18 -0.04460 -0.00020 0.00000 -0.00348 -0.00348 -0.04808 D19 0.47528 0.00026 0.00000 -0.00190 -0.00190 0.47337 D20 -3.05567 -0.00049 0.00000 -0.00523 -0.00523 -3.06090 D21 0.03757 -0.00026 0.00000 -0.00254 -0.00254 0.03503 D22 -3.11550 -0.00016 0.00000 -0.00189 -0.00189 -3.11739 D23 3.05249 0.00006 0.00000 0.00135 0.00135 3.05384 D24 -0.10058 0.00016 0.00000 0.00200 0.00200 -0.09858 D25 1.03087 0.00114 0.00000 0.00782 0.00782 1.03869 D26 2.89235 0.00097 0.00000 0.01367 0.01367 2.90602 D27 -0.37972 0.00001 0.00000 0.00120 0.00121 -0.37851 D28 -1.98017 0.00086 0.00000 0.00367 0.00366 -1.97651 D29 -0.11869 0.00069 0.00000 0.00952 0.00952 -0.10917 D30 2.89243 -0.00027 0.00000 -0.00295 -0.00294 2.88948 D31 -0.02399 0.00010 0.00000 0.00049 0.00049 -0.02350 D32 3.12526 0.00009 0.00000 0.00053 0.00053 3.12579 D33 3.12958 0.00000 0.00000 -0.00019 -0.00019 3.12939 D34 -0.00435 -0.00001 0.00000 -0.00015 -0.00015 -0.00450 D35 -0.69480 0.00015 0.00000 -0.00306 -0.00306 -0.69786 D36 -2.86969 -0.00002 0.00000 -0.00597 -0.00597 -2.87566 D37 1.78022 -0.00007 0.00000 0.00088 0.00089 1.78110 D38 2.34497 0.00011 0.00000 -0.00055 -0.00055 2.34442 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.022197 0.001800 NO RMS Displacement 0.006245 0.001200 NO Predicted change in Energy=-2.335299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546721 -1.103777 -0.277711 2 6 0 -1.476003 -1.386256 0.501633 3 6 0 -0.509581 -0.357349 0.876238 4 6 0 -0.735394 0.995902 0.376863 5 6 0 -1.891576 1.227104 -0.483248 6 6 0 -2.762222 0.235605 -0.785501 7 1 0 -3.271967 -1.870902 -0.549523 8 1 0 -1.298665 -2.393177 0.878263 9 1 0 -2.029737 2.239195 -0.864661 10 1 0 -3.632994 0.407479 -1.414413 11 8 0 1.803944 1.078035 -0.392814 12 6 0 0.185488 1.987117 0.584650 13 1 0 0.150004 2.929697 0.051931 14 1 0 0.931390 1.965833 1.371855 15 6 0 0.641980 -0.693970 1.546966 16 1 0 1.224081 0.025428 2.110969 17 1 0 0.838625 -1.714451 1.850697 18 16 0 2.059890 -0.345974 -0.266983 19 8 0 1.788693 -1.417526 -1.167791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354108 0.000000 3 C 2.457375 1.460462 0.000000 4 C 2.849215 2.497748 1.460018 0.000000 5 C 2.429911 2.823533 2.503718 1.459453 0.000000 6 C 1.448529 2.437520 2.861356 2.457066 1.353681 7 H 1.090112 2.136656 3.457516 3.938396 3.392273 8 H 2.134589 1.089582 2.183405 3.471964 3.913016 9 H 3.433255 3.913729 3.476154 2.182312 1.090363 10 H 2.180820 3.397253 3.948132 3.457021 2.138081 11 O 4.868454 4.198907 3.003868 2.654692 3.699631 12 C 4.214529 3.761261 2.462653 1.368834 2.456058 13 H 4.863117 4.633960 3.452420 2.151529 2.711695 14 H 4.923497 4.217739 2.778346 2.170009 3.457782 15 C 3.696647 2.461266 1.374512 2.474260 3.772426 16 H 4.604328 3.445760 2.162559 2.790785 4.228629 17 H 4.045196 2.699108 2.146848 3.463486 4.642633 18 S 4.668538 3.765036 2.812342 3.166825 4.258571 19 O 4.436947 3.666906 3.253321 3.818587 4.583345 6 7 8 9 10 6 C 0.000000 7 H 2.180114 0.000000 8 H 3.438111 2.491037 0.000000 9 H 2.134753 4.305269 5.003111 0.000000 10 H 1.087802 2.463614 4.306870 2.495564 0.000000 11 O 4.659803 5.872450 4.826090 4.033367 5.572576 12 C 3.692438 5.303268 4.634209 2.659186 4.590459 13 H 4.054687 5.925993 5.578034 2.463374 4.777324 14 H 4.614178 6.006699 4.921153 3.720888 5.570040 15 C 4.230024 4.593410 2.664690 4.643003 5.315859 16 H 4.931969 5.557763 3.705869 4.933809 6.013772 17 H 4.870149 4.762615 2.444239 5.588559 5.929494 18 S 4.884655 5.552832 4.096648 4.874974 5.856041 19 O 4.856935 5.118407 3.830146 5.295650 5.725919 11 12 13 14 15 11 O 0.000000 12 C 2.097919 0.000000 13 H 2.522295 1.083285 0.000000 14 H 2.159535 1.084672 1.811573 0.000000 15 C 2.872788 2.884902 3.950713 2.681225 0.000000 16 H 2.777257 2.693798 3.718610 2.096933 1.083731 17 H 3.709874 3.966241 5.027711 3.712464 1.082730 18 S 1.452289 3.111587 3.805180 3.050205 2.328515 19 O 2.613168 4.151254 4.803267 4.316467 3.034534 16 17 18 19 16 H 0.000000 17 H 1.800971 0.000000 18 S 2.547778 2.801569 0.000000 19 O 3.626454 3.178374 1.425913 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 -2.518576 -1.166321 -0.232698 2 6 0 -1.432316 -1.400844 0.541024 3 6 0 -0.491229 -0.337112 0.881290 4 6 0 -0.760022 0.997415 0.353614 5 6 0 -1.931113 1.176451 -0.498733 6 6 0 -2.776760 0.154437 -0.768585 7 1 0 -3.224853 -1.959368 -0.478859 8 1 0 -1.222949 -2.393458 0.938608 9 1 0 -2.101516 2.175207 -0.901650 10 1 0 -3.658501 0.287462 -1.391603 11 8 0 1.767873 1.132115 -0.445755 12 6 0 0.134863 2.018349 0.528481 13 1 0 0.067464 2.946982 -0.025237 14 1 0 0.889222 2.036020 1.307676 15 6 0 0.676222 -0.626016 1.546778 16 1 0 1.243795 0.122134 2.087708 17 1 0 0.904509 -1.633335 1.871583 18 16 0 2.064878 -0.280945 -0.290215 19 8 0 1.814423 -1.380199 -1.163222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573191 0.8107180 0.6893783 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0765461057 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 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001798 0.001004 0.001148 Ang= -0.27 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) = -0.540718942926E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9998 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 0.000004570 -0.000001833 0.000006160 2 6 -0.000007575 -0.000015593 -0.000015931 3 6 0.000156650 -0.000023172 -0.000023165 4 6 -0.000039076 0.000084794 0.000024668 5 6 0.000001811 -0.000010014 0.000004439 6 6 0.000003425 0.000002260 0.000000366 7 1 0.000000314 -0.000000081 0.000000393 8 1 -0.000000651 0.000001845 0.000001897 9 1 -0.000001299 -0.000000643 -0.000000314 10 1 0.000000112 0.000000984 0.000000411 11 8 -0.000092755 -0.000070261 0.000112207 12 6 0.000159518 -0.000039300 -0.000052397 13 1 -0.000048751 -0.000017567 -0.000020444 14 1 -0.000032623 0.000011297 0.000000964 15 6 -0.000016595 0.000074637 -0.000103776 16 1 0.000039523 -0.000044177 -0.000086771 17 1 0.000069813 0.000050334 -0.000106949 18 16 -0.000198743 -0.000033369 0.000208136 19 8 0.000002333 0.000029859 0.000050104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208136 RMS 0.000063483 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 0.000881105 RMS 0.000194336 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08372 0.00194 0.00800 0.00865 0.01110 Eigenvalues --- 0.01380 0.01680 0.01893 0.02215 0.02279 Eigenvalues --- 0.02433 0.02716 0.02862 0.03038 0.03215 Eigenvalues --- 0.03655 0.06304 0.07852 0.07949 0.08547 Eigenvalues --- 0.09562 0.10292 0.10803 0.10943 0.11157 Eigenvalues --- 0.11260 0.13788 0.14838 0.15017 0.16492 Eigenvalues --- 0.19317 0.22455 0.24710 0.26264 0.26367 Eigenvalues --- 0.26801 0.27157 0.27490 0.28004 0.28065 Eigenvalues --- 0.29658 0.40566 0.41523 0.43179 0.46023 Eigenvalues --- 0.49312 0.58378 0.63788 0.66529 0.70513 Eigenvalues --- 0.83033 Eigenvectors required to have negative eigenvalues: R13 D27 D19 D30 R15 1 -0.67199 -0.25010 0.24873 -0.24264 0.20249 D17 A20 R7 R14 A24 1 0.19017 -0.17040 0.15509 -0.15026 0.14576 RFO step: Lambda0=5.006160121D-06 Lambda=-7.30723943D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00274201 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00001 0.00000 -0.00015 -0.00015 2.55874 R2 2.73732 0.00004 0.00000 0.00020 0.00020 2.73752 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75987 0.00000 0.00000 0.00022 0.00022 2.76009 R5 2.05901 0.00000 0.00000 0.00003 0.00003 2.05905 R6 2.75903 -0.00015 0.00000 0.00057 0.00057 2.75961 R7 2.59745 -0.00009 0.00000 -0.00040 -0.00040 2.59706 R8 2.75797 -0.00003 0.00000 0.00035 0.00035 2.75832 R9 2.58672 -0.00018 0.00000 -0.00074 -0.00074 2.58598 R10 2.55809 0.00002 0.00000 -0.00019 -0.00019 2.55790 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R13 3.96449 -0.00030 0.00000 0.00841 0.00841 3.97290 R14 4.08093 -0.00006 0.00000 0.00059 0.00059 4.08152 R15 2.74443 -0.00001 0.00000 -0.00085 -0.00085 2.74358 R16 2.04711 0.00000 0.00000 -0.00005 -0.00005 2.04706 R17 2.04973 -0.00002 0.00000 -0.00023 -0.00023 2.04951 R18 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R19 2.04606 -0.00006 0.00000 -0.00005 -0.00005 2.04602 R20 2.69458 -0.00005 0.00000 -0.00005 -0.00005 2.69454 A1 2.10864 0.00000 0.00000 -0.00001 -0.00001 2.10863 A2 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A3 2.05364 0.00000 0.00000 -0.00005 -0.00005 2.05359 A4 2.12221 -0.00005 0.00000 0.00011 0.00011 2.12232 A5 2.11814 0.00003 0.00000 0.00000 0.00000 2.11814 A6 2.04283 0.00002 0.00000 -0.00010 -0.00010 2.04273 A7 2.05208 0.00004 0.00000 -0.00005 -0.00005 2.05203 A8 2.10252 0.00015 0.00000 -0.00025 -0.00025 2.10227 A9 2.12172 -0.00020 0.00000 0.00034 0.00034 2.12206 A10 2.06114 0.00006 0.00000 -0.00022 -0.00022 2.06092 A11 2.11204 -0.00041 0.00000 0.00026 0.00026 2.11230 A12 2.10331 0.00034 0.00000 -0.00002 -0.00002 2.10329 A13 2.12360 -0.00006 0.00000 0.00013 0.00013 2.12374 A14 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A15 2.11796 0.00003 0.00000 0.00002 0.00002 2.11797 A16 2.09821 0.00000 0.00000 0.00006 0.00006 2.09827 A17 2.05766 0.00000 0.00000 -0.00009 -0.00009 2.05757 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.11821 -0.00055 0.00000 -0.00011 -0.00011 2.11810 A20 1.98614 -0.00039 0.00000 0.00019 0.00020 1.98634 A21 1.70569 -0.00088 0.00000 -0.00162 -0.00162 1.70407 A22 2.13340 0.00000 0.00000 -0.00028 -0.00028 2.13312 A23 2.16348 0.00010 0.00000 0.00062 0.00062 2.16410 A24 1.74486 0.00070 0.00000 0.00329 0.00329 1.74815 A25 1.97849 -0.00008 0.00000 -0.00008 -0.00008 1.97842 A26 2.14288 0.00005 0.00000 0.00031 0.00031 2.14319 A27 2.11750 0.00004 0.00000 0.00037 0.00037 2.11787 A28 1.96287 -0.00003 0.00000 0.00003 0.00003 1.96290 A29 2.27654 0.00004 0.00000 0.00058 0.00058 2.27711 D1 0.01473 0.00005 0.00000 0.00015 0.00015 0.01488 D2 -3.12830 0.00009 0.00000 0.00022 0.00022 -3.12809 D3 -3.13229 -0.00001 0.00000 0.00005 0.00005 -3.13224 D4 0.00786 0.00003 0.00000 0.00011 0.00011 0.00797 D5 -0.00187 -0.00003 0.00000 0.00042 0.00042 -0.00146 D6 3.13232 -0.00004 0.00000 0.00039 0.00039 3.13271 D7 -3.13824 0.00002 0.00000 0.00052 0.00052 -3.13772 D8 -0.00405 0.00001 0.00000 0.00049 0.00049 -0.00356 D9 -0.00232 0.00002 0.00000 -0.00105 -0.00105 -0.00337 D10 -3.02016 0.00018 0.00000 -0.00140 -0.00140 -3.02156 D11 3.14065 -0.00001 0.00000 -0.00111 -0.00111 3.13954 D12 0.12281 0.00014 0.00000 -0.00146 -0.00146 0.12135 D13 -0.02158 -0.00010 0.00000 0.00138 0.00138 -0.02020 D14 -3.03975 0.00000 0.00000 0.00128 0.00128 -3.03847 D15 2.99481 -0.00023 0.00000 0.00169 0.00169 2.99650 D16 -0.02335 -0.00013 0.00000 0.00159 0.00159 -0.02177 D17 -2.79699 -0.00015 0.00000 -0.00164 -0.00164 -2.79863 D18 -0.04808 0.00003 0.00000 0.00061 0.00061 -0.04746 D19 0.47337 0.00000 0.00000 -0.00197 -0.00197 0.47140 D20 -3.06090 0.00018 0.00000 0.00028 0.00028 -3.06062 D21 0.03503 0.00012 0.00000 -0.00087 -0.00087 0.03416 D22 -3.11739 0.00008 0.00000 -0.00078 -0.00078 -3.11816 D23 3.05384 -0.00004 0.00000 -0.00075 -0.00075 3.05309 D24 -0.09858 -0.00008 0.00000 -0.00066 -0.00066 -0.09923 D25 1.03869 -0.00059 0.00000 -0.00247 -0.00247 1.03622 D26 2.90602 -0.00035 0.00000 0.00034 0.00034 2.90635 D27 -0.37851 -0.00014 0.00000 0.00269 0.00269 -0.37582 D28 -1.97651 -0.00047 0.00000 -0.00256 -0.00256 -1.97907 D29 -0.10917 -0.00022 0.00000 0.00025 0.00025 -0.10893 D30 2.88948 -0.00002 0.00000 0.00260 0.00260 2.89209 D31 -0.02350 -0.00005 0.00000 -0.00004 -0.00004 -0.02354 D32 3.12579 -0.00004 0.00000 -0.00001 -0.00001 3.12578 D33 3.12939 -0.00001 0.00000 -0.00014 -0.00014 3.12925 D34 -0.00450 0.00000 0.00000 -0.00011 -0.00011 -0.00461 D35 -0.69786 -0.00007 0.00000 -0.00061 -0.00061 -0.69847 D36 -2.87566 0.00000 0.00000 -0.00076 -0.00076 -2.87641 D37 1.78110 0.00002 0.00000 0.00140 0.00140 1.78250 D38 2.34442 -0.00005 0.00000 0.00086 0.00086 2.34528 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.010315 0.001800 NO RMS Displacement 0.002745 0.001200 NO Predicted change in Energy=-1.150458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545928 -1.103622 -0.278790 2 6 0 -1.474657 -1.385995 0.499694 3 6 0 -0.509116 -0.356552 0.875548 4 6 0 -0.735910 0.997188 0.377063 5 6 0 -1.893177 1.228191 -0.481959 6 6 0 -2.763057 0.236312 -0.784730 7 1 0 -3.270455 -1.871128 -0.551448 8 1 0 -1.295992 -2.393291 0.874743 9 1 0 -2.032527 2.240607 -0.862096 10 1 0 -3.634503 0.408106 -1.412755 11 8 0 1.805335 1.074118 -0.393229 12 6 0 0.184279 1.988583 0.584468 13 1 0 0.147326 2.931397 0.052320 14 1 0 0.932570 1.966860 1.369224 15 6 0 0.641985 -0.693047 1.546700 16 1 0 1.224389 0.026297 2.110462 17 1 0 0.839523 -1.713609 1.849495 18 16 0 2.059851 -0.349419 -0.264364 19 8 0 1.789299 -1.422984 -1.162926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354029 0.000000 3 C 2.457481 1.460577 0.000000 4 C 2.849510 2.498068 1.460320 0.000000 5 C 2.429961 2.823609 2.503969 1.459640 0.000000 6 C 1.448634 2.437539 2.861514 2.457239 1.353583 7 H 1.090114 2.136620 3.457636 3.938691 3.392271 8 H 2.134532 1.089601 2.183456 3.472280 3.913107 9 H 3.433320 3.913812 3.476409 2.182389 1.090370 10 H 2.180870 3.397233 3.948300 3.457211 2.138022 11 O 4.867148 4.196166 3.002215 2.656538 3.702783 12 C 4.214377 3.761254 2.462760 1.368441 2.455868 13 H 4.862574 4.633664 3.452424 2.150984 2.711092 14 H 4.923795 4.218111 2.778564 2.169901 3.457941 15 C 3.696454 2.461010 1.374302 2.474578 3.772752 16 H 4.604404 3.445866 2.162551 2.791070 4.228997 17 H 4.045116 2.699022 2.146859 3.463880 4.643007 18 S 4.667143 3.761783 2.810523 3.168762 4.261764 19 O 4.435976 3.663206 3.251979 3.821712 4.588363 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438160 2.491020 0.000000 9 H 2.134680 4.305268 5.003209 0.000000 10 H 1.087817 2.463593 4.306868 2.495518 0.000000 11 O 4.661051 5.870533 4.821712 4.038529 5.574481 12 C 3.692147 5.303100 4.634251 2.659002 4.590196 13 H 4.053945 5.925371 5.577800 2.462744 4.776576 14 H 4.614323 6.007042 4.921577 3.720958 5.570213 15 C 4.230081 4.593178 2.664228 4.643451 5.315944 16 H 4.932137 5.557843 3.705905 4.934245 6.013956 17 H 4.870309 4.762485 2.443877 5.589026 5.929659 18 S 4.886133 5.550692 4.091046 4.879864 5.858183 19 O 4.860066 5.116234 3.822645 5.302712 5.730003 11 12 13 14 15 11 O 0.000000 12 C 2.102370 0.000000 13 H 2.529228 1.083257 0.000000 14 H 2.159849 1.084552 1.811402 0.000000 15 C 2.870466 2.885572 3.951513 2.681612 0.000000 16 H 2.775589 2.694634 3.719626 2.097707 1.083734 17 H 3.705944 3.966846 5.028425 3.712838 1.082706 18 S 1.451840 3.115211 3.810747 3.050331 2.325592 19 O 2.613084 4.155511 4.809733 4.317038 3.031701 16 17 18 19 16 H 0.000000 17 H 1.800972 0.000000 18 S 2.545380 2.796178 0.000000 19 O 3.624171 3.171943 1.425888 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 -2.515566 -1.170904 -0.231250 2 6 0 -1.427703 -1.402061 0.541093 3 6 0 -0.489532 -0.335366 0.880628 4 6 0 -0.762551 0.998422 0.352420 5 6 0 -1.935710 1.173712 -0.498181 6 6 0 -2.778592 0.149194 -0.766693 7 1 0 -3.219601 -1.966139 -0.476777 8 1 0 -1.214602 -2.394114 0.938141 9 1 0 -2.109727 2.171931 -0.900902 10 1 0 -3.661730 0.279497 -1.388331 11 8 0 1.766523 1.132405 -0.449470 12 6 0 0.129571 2.021632 0.525018 13 1 0 0.058311 2.949649 -0.029195 14 1 0 0.886831 2.041436 1.301174 15 6 0 0.678561 -0.620839 1.546038 16 1 0 1.245227 0.129130 2.085404 17 1 0 0.910125 -1.627348 1.870954 18 16 0 2.065256 -0.279323 -0.289396 19 8 0 1.817251 -1.382107 -1.158601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576287 0.8108805 0.6889536 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0719584415 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 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000936 -0.000138 -0.000806 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540822329191E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 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 -0.000004417 0.000008658 -0.000011743 2 6 0.000011711 0.000002752 0.000006566 3 6 -0.000031138 0.000007093 -0.000041505 4 6 -0.000055765 -0.000045876 0.000023400 5 6 0.000014247 0.000005206 0.000012018 6 6 -0.000005580 -0.000014311 0.000002233 7 1 -0.000000898 0.000000659 0.000001286 8 1 -0.000003944 0.000001665 0.000006991 9 1 -0.000000152 0.000000162 0.000001127 10 1 0.000001337 -0.000000819 -0.000001503 11 8 -0.000012037 0.000052990 0.000020860 12 6 0.000062981 0.000030355 -0.000003662 13 1 -0.000008812 0.000000384 -0.000022315 14 1 -0.000004569 0.000001274 0.000008779 15 6 0.000036655 0.000009863 0.000001739 16 1 -0.000009522 0.000000033 0.000009551 17 1 -0.000000178 -0.000003177 -0.000007519 18 16 0.000011324 -0.000054905 -0.000003955 19 8 -0.000001241 -0.000002005 -0.000002351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062981 RMS 0.000020280 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 0.000057009 RMS 0.000011129 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07936 0.00446 0.00783 0.00866 0.01107 Eigenvalues --- 0.01417 0.01682 0.01895 0.02232 0.02279 Eigenvalues --- 0.02465 0.02705 0.02804 0.03038 0.03197 Eigenvalues --- 0.03645 0.06277 0.07852 0.07922 0.08545 Eigenvalues --- 0.09560 0.10292 0.10803 0.10943 0.11157 Eigenvalues --- 0.11260 0.13787 0.14838 0.15014 0.16492 Eigenvalues --- 0.19318 0.22329 0.24650 0.26264 0.26367 Eigenvalues --- 0.26798 0.27154 0.27490 0.27999 0.28064 Eigenvalues --- 0.29630 0.40561 0.41529 0.43161 0.46013 Eigenvalues --- 0.49352 0.58460 0.63788 0.66526 0.70514 Eigenvalues --- 0.83179 Eigenvectors required to have negative eigenvalues: R13 D19 D27 D30 R15 1 -0.65828 0.26175 -0.23774 -0.23652 0.20049 D17 A20 R7 D18 A24 1 0.19973 -0.17881 0.15512 -0.15261 0.14874 RFO step: Lambda0=2.032766025D-08 Lambda=-1.84262855D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073763 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00001 0.00000 0.00001 0.00001 2.55875 R2 2.73752 -0.00001 0.00000 -0.00003 -0.00003 2.73750 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 -0.00001 -0.00001 2.76008 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R6 2.75961 -0.00003 0.00000 -0.00006 -0.00006 2.75954 R7 2.59706 0.00002 0.00000 0.00005 0.00005 2.59710 R8 2.75832 -0.00001 0.00000 0.00001 0.00001 2.75833 R9 2.58598 0.00005 0.00000 0.00010 0.00010 2.58608 R10 2.55790 0.00001 0.00000 0.00001 0.00001 2.55791 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 3.97290 0.00000 0.00000 -0.00011 -0.00011 3.97279 R14 4.08152 0.00000 0.00000 -0.00005 -0.00005 4.08147 R15 2.74358 0.00006 0.00000 0.00004 0.00004 2.74362 R16 2.04706 0.00001 0.00000 0.00005 0.00005 2.04711 R17 2.04951 0.00000 0.00000 -0.00003 -0.00003 2.04948 R18 2.04796 0.00000 0.00000 -0.00001 -0.00001 2.04795 R19 2.04602 0.00000 0.00000 0.00001 0.00001 2.04603 R20 2.69454 0.00000 0.00000 0.00000 0.00000 2.69454 A1 2.10863 0.00000 0.00000 -0.00003 -0.00003 2.10861 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05359 0.00000 0.00000 0.00002 0.00002 2.05361 A4 2.12232 0.00000 0.00000 0.00001 0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04273 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05203 0.00001 0.00000 0.00003 0.00003 2.05206 A8 2.10227 0.00001 0.00000 -0.00006 -0.00006 2.10221 A9 2.12206 -0.00002 0.00000 0.00003 0.00003 2.12209 A10 2.06092 0.00000 0.00000 -0.00005 -0.00006 2.06086 A11 2.11230 -0.00001 0.00000 0.00020 0.00020 2.11250 A12 2.10329 0.00001 0.00000 -0.00020 -0.00020 2.10308 A13 2.12374 0.00000 0.00000 0.00004 0.00004 2.12378 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11797 0.00000 0.00000 -0.00003 -0.00003 2.11794 A16 2.09827 0.00000 0.00000 -0.00001 -0.00001 2.09826 A17 2.05757 0.00000 0.00000 0.00001 0.00001 2.05758 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11810 0.00001 0.00000 0.00045 0.00045 2.11854 A20 1.98634 0.00001 0.00000 0.00122 0.00122 1.98756 A21 1.70407 0.00000 0.00000 0.00036 0.00036 1.70443 A22 2.13312 -0.00001 0.00000 -0.00026 -0.00026 2.13286 A23 2.16410 0.00000 0.00000 0.00009 0.00009 2.16419 A24 1.74815 0.00000 0.00000 -0.00096 -0.00096 1.74719 A25 1.97842 0.00001 0.00000 0.00025 0.00025 1.97866 A26 2.14319 0.00000 0.00000 -0.00008 -0.00008 2.14312 A27 2.11787 0.00000 0.00000 -0.00007 -0.00007 2.11780 A28 1.96290 0.00000 0.00000 0.00014 0.00014 1.96304 A29 2.27711 0.00000 0.00000 -0.00005 -0.00005 2.27706 D1 0.01488 0.00000 0.00000 -0.00026 -0.00026 0.01463 D2 -3.12809 0.00000 0.00000 -0.00049 -0.00049 -3.12858 D3 -3.13224 0.00000 0.00000 -0.00005 -0.00005 -3.13230 D4 0.00797 0.00000 0.00000 -0.00029 -0.00029 0.00769 D5 -0.00146 0.00000 0.00000 -0.00027 -0.00027 -0.00172 D6 3.13271 0.00000 0.00000 -0.00019 -0.00019 3.13253 D7 -3.13772 0.00000 0.00000 -0.00046 -0.00046 -3.13819 D8 -0.00356 0.00000 0.00000 -0.00038 -0.00038 -0.00394 D9 -0.00337 0.00000 0.00000 0.00078 0.00078 -0.00259 D10 -3.02156 0.00000 0.00000 0.00070 0.00070 -3.02086 D11 3.13954 0.00000 0.00000 0.00100 0.00100 3.14055 D12 0.12135 0.00001 0.00000 0.00092 0.00092 0.12228 D13 -0.02020 0.00000 0.00000 -0.00079 -0.00079 -0.02099 D14 -3.03847 0.00000 0.00000 -0.00023 -0.00023 -3.03870 D15 2.99650 0.00000 0.00000 -0.00071 -0.00071 2.99579 D16 -0.02177 0.00000 0.00000 -0.00015 -0.00015 -0.02192 D17 -2.79863 0.00001 0.00000 0.00049 0.00049 -2.79814 D18 -0.04746 0.00001 0.00000 0.00050 0.00050 -0.04696 D19 0.47140 0.00001 0.00000 0.00040 0.00040 0.47180 D20 -3.06062 0.00001 0.00000 0.00041 0.00041 -3.06020 D21 0.03416 0.00000 0.00000 0.00031 0.00031 0.03447 D22 -3.11816 0.00000 0.00000 0.00025 0.00025 -3.11791 D23 3.05309 -0.00001 0.00000 -0.00022 -0.00022 3.05287 D24 -0.09923 -0.00001 0.00000 -0.00027 -0.00027 -0.09950 D25 1.03622 -0.00002 0.00000 -0.00063 -0.00063 1.03559 D26 2.90635 -0.00001 0.00000 -0.00165 -0.00165 2.90471 D27 -0.37582 -0.00002 0.00000 -0.00090 -0.00090 -0.37672 D28 -1.97907 -0.00001 0.00000 -0.00007 -0.00007 -1.97914 D29 -0.10893 0.00000 0.00000 -0.00109 -0.00109 -0.11001 D30 2.89209 -0.00001 0.00000 -0.00034 -0.00034 2.89174 D31 -0.02354 0.00000 0.00000 0.00023 0.00023 -0.02331 D32 3.12578 0.00000 0.00000 0.00015 0.00015 3.12593 D33 3.12925 0.00000 0.00000 0.00029 0.00029 3.12954 D34 -0.00461 0.00000 0.00000 0.00020 0.00020 -0.00441 D35 -0.69847 0.00000 0.00000 0.00181 0.00181 -0.69666 D36 -2.87641 0.00001 0.00000 0.00225 0.00225 -2.87417 D37 1.78250 0.00000 0.00000 -0.00155 -0.00155 1.78095 D38 2.34528 0.00000 0.00000 -0.00107 -0.00107 2.34421 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002750 0.001800 NO RMS Displacement 0.000738 0.001200 YES Predicted change in Energy=-8.196725D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546006 -1.103677 -0.278632 2 6 0 -1.474962 -1.385973 0.500202 3 6 0 -0.509195 -0.356638 0.875746 4 6 0 -0.735991 0.997124 0.377416 5 6 0 -1.892986 1.228027 -0.482008 6 6 0 -2.762792 0.236138 -0.784991 7 1 0 -3.270679 -1.871112 -0.551098 8 1 0 -1.296774 -2.393089 0.875960 9 1 0 -2.032242 2.240419 -0.862248 10 1 0 -3.633952 0.407870 -1.413429 11 8 0 1.805887 1.074466 -0.392014 12 6 0 0.184145 1.988676 0.584657 13 1 0 0.147619 2.930840 0.051274 14 1 0 0.932086 1.967510 1.369740 15 6 0 0.642066 -0.693330 1.546576 16 1 0 1.224457 0.025881 2.110514 17 1 0 0.839673 -1.714028 1.848881 18 16 0 2.060053 -0.349298 -0.264744 19 8 0 1.788830 -1.421792 -1.164381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354034 0.000000 3 C 2.457490 1.460572 0.000000 4 C 2.849547 2.498060 1.460287 0.000000 5 C 2.429946 2.823557 2.503904 1.459645 0.000000 6 C 1.448620 2.437514 2.861491 2.457278 1.353589 7 H 1.090112 2.136630 3.457645 3.938725 3.392266 8 H 2.134536 1.089599 2.183441 3.472256 3.913058 9 H 3.433298 3.913764 3.476348 2.182388 1.090373 10 H 2.180863 3.397218 3.948278 3.457242 2.138028 11 O 4.867867 4.196877 3.002478 2.656905 3.703153 12 C 4.214456 3.761386 2.462914 1.368494 2.455777 13 H 4.862282 4.633485 3.452342 2.150906 2.710726 14 H 4.924067 4.218510 2.779025 2.169985 3.457866 15 C 3.696427 2.460988 1.374328 2.474593 3.772699 16 H 4.604379 3.445766 2.162527 2.791111 4.229040 17 H 4.044956 2.698906 2.146846 3.463853 4.642861 18 S 4.667447 3.762469 2.811015 3.169083 4.261652 19 O 4.435826 3.663940 3.252320 3.821389 4.587258 6 7 8 9 10 6 C 0.000000 7 H 2.180174 0.000000 8 H 3.438139 2.491035 0.000000 9 H 2.134669 4.305255 5.003166 0.000000 10 H 1.087816 2.463603 4.306863 2.495498 0.000000 11 O 4.661550 5.871393 4.822675 4.038787 5.574898 12 C 3.692122 5.303179 4.634419 2.658813 4.590116 13 H 4.053548 5.925062 5.577688 2.462316 4.776088 14 H 4.614395 6.007318 4.922038 3.720684 5.570207 15 C 4.230033 4.593145 2.664209 4.643408 5.315882 16 H 4.932172 5.557788 3.705691 4.934327 6.014003 17 H 4.870133 4.762307 2.443790 5.588897 5.929456 18 S 4.886024 5.551091 4.092258 4.879603 5.857856 19 O 4.859005 5.116310 3.824573 5.301288 5.728547 11 12 13 14 15 11 O 0.000000 12 C 2.102311 0.000000 13 H 2.528336 1.083285 0.000000 14 H 2.159822 1.084536 1.811559 0.000000 15 C 2.870141 2.885850 3.951584 2.682434 0.000000 16 H 2.774930 2.695005 3.720059 2.098607 1.083729 17 H 3.705520 3.967114 5.028433 3.713736 1.082710 18 S 1.451862 3.115547 3.810063 3.051466 2.325925 19 O 2.613072 4.155170 4.807993 4.317771 3.032328 16 17 18 19 16 H 0.000000 17 H 1.801053 0.000000 18 S 2.545748 2.796288 0.000000 19 O 3.624805 3.172704 1.425887 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 -2.515982 -1.170365 -0.231182 2 6 0 -1.428496 -1.401657 0.541661 3 6 0 -0.489828 -0.335297 0.880850 4 6 0 -0.762406 0.998527 0.352595 5 6 0 -1.935151 1.173944 -0.498558 6 6 0 -2.778228 0.149623 -0.767243 7 1 0 -3.220366 -1.965356 -0.476493 8 1 0 -1.216199 -2.393537 0.939568 9 1 0 -2.108743 2.172138 -0.901529 10 1 0 -3.660978 0.280036 -1.389409 11 8 0 1.767423 1.132129 -0.448192 12 6 0 0.129933 2.021652 0.524992 13 1 0 0.059434 2.948952 -0.030571 14 1 0 0.886751 2.041891 1.301546 15 6 0 0.678273 -0.621223 1.546106 16 1 0 1.245088 0.128523 2.085615 17 1 0 0.909578 -1.627903 1.870688 18 16 0 2.065372 -0.279942 -0.289489 19 8 0 1.816427 -1.381741 -1.159672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574760 0.8107824 0.6889689 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668447400 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 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000026 0.000124 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540822284370E-02 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 0.9998 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 -0.000003938 0.000005233 -0.000000182 2 6 0.000003609 0.000000530 0.000002426 3 6 -0.000003633 0.000006463 0.000006582 4 6 -0.000020397 -0.000018051 -0.000013790 5 6 0.000006484 0.000003150 0.000009488 6 6 -0.000001886 -0.000007678 -0.000000293 7 1 0.000000640 -0.000000297 -0.000000592 8 1 0.000002309 -0.000000726 -0.000004500 9 1 0.000000186 -0.000000572 -0.000001135 10 1 0.000000016 0.000000369 0.000000675 11 8 -0.000019144 0.000040559 0.000000326 12 6 0.000071192 -0.000026259 -0.000047935 13 1 -0.000020208 0.000016782 0.000023932 14 1 -0.000007148 -0.000003364 0.000009602 15 6 0.000016197 0.000010322 -0.000023411 16 1 0.000001665 -0.000005768 -0.000007082 17 1 0.000000081 0.000007242 0.000000926 18 16 -0.000025423 -0.000031921 0.000038349 19 8 -0.000000601 0.000003988 0.000006615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071192 RMS 0.000017302 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 0.000089833 RMS 0.000022968 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06297 0.00462 0.00716 0.00865 0.01095 Eigenvalues --- 0.01631 0.01696 0.01957 0.02278 0.02283 Eigenvalues --- 0.02508 0.02715 0.02775 0.03041 0.03183 Eigenvalues --- 0.03613 0.06235 0.07889 0.07904 0.08547 Eigenvalues --- 0.09561 0.10291 0.10803 0.10943 0.11156 Eigenvalues --- 0.11260 0.13790 0.14838 0.15011 0.16492 Eigenvalues --- 0.19317 0.22347 0.24646 0.26264 0.26367 Eigenvalues --- 0.26798 0.27153 0.27490 0.28003 0.28064 Eigenvalues --- 0.29630 0.40568 0.41546 0.43183 0.46016 Eigenvalues --- 0.49377 0.58583 0.63788 0.66537 0.70522 Eigenvalues --- 0.83476 Eigenvectors required to have negative eigenvalues: R13 D19 D27 D30 D17 1 -0.64965 0.29304 -0.28142 -0.25696 0.23743 R15 R14 R7 A29 D18 1 0.19173 -0.15769 0.15303 -0.14874 -0.13783 RFO step: Lambda0=1.655160408D-07 Lambda=-2.21106493D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057859 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00000 0.00000 -0.00002 -0.00002 2.55873 R2 2.73750 0.00000 0.00000 0.00003 0.00003 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76008 0.00000 0.00000 0.00003 0.00003 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75954 -0.00003 0.00000 0.00009 0.00009 2.75963 R7 2.59710 0.00000 0.00000 -0.00009 -0.00009 2.59701 R8 2.75833 -0.00001 0.00000 0.00002 0.00002 2.75835 R9 2.58608 0.00000 0.00000 -0.00009 -0.00009 2.58598 R10 2.55791 0.00001 0.00000 -0.00002 -0.00002 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 3.97279 -0.00005 0.00000 0.00124 0.00124 3.97403 R14 4.08147 -0.00001 0.00000 0.00010 0.00010 4.08157 R15 2.74362 0.00003 0.00000 -0.00007 -0.00007 2.74355 R16 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.04795 -0.00001 0.00000 -0.00001 -0.00001 2.04794 R19 2.04603 -0.00001 0.00000 -0.00001 -0.00001 2.04602 R20 2.69454 -0.00001 0.00000 -0.00003 -0.00003 2.69451 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12233 -0.00001 0.00000 -0.00001 -0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05206 0.00001 0.00000 -0.00001 -0.00001 2.05205 A8 2.10221 0.00002 0.00000 0.00003 0.00003 2.10224 A9 2.12209 -0.00003 0.00000 -0.00001 -0.00001 2.12208 A10 2.06086 0.00001 0.00000 0.00000 0.00000 2.06087 A11 2.11250 -0.00005 0.00000 -0.00006 -0.00006 2.11244 A12 2.10308 0.00004 0.00000 0.00009 0.00009 2.10318 A13 2.12378 -0.00001 0.00000 -0.00001 -0.00001 2.12377 A14 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11794 0.00000 0.00000 0.00001 0.00002 2.11796 A16 2.09826 0.00000 0.00000 0.00002 0.00002 2.09827 A17 2.05758 0.00000 0.00000 -0.00002 -0.00002 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11854 -0.00008 0.00000 -0.00034 -0.00034 2.11820 A20 1.98756 -0.00007 0.00000 -0.00062 -0.00062 1.98694 A21 1.70443 -0.00009 0.00000 -0.00018 -0.00018 1.70425 A22 2.13286 0.00001 0.00000 0.00007 0.00007 2.13293 A23 2.16419 0.00000 0.00000 -0.00003 -0.00003 2.16416 A24 1.74719 0.00009 0.00000 0.00093 0.00093 1.74812 A25 1.97866 -0.00001 0.00000 -0.00007 -0.00007 1.97859 A26 2.14312 0.00000 0.00000 0.00007 0.00007 2.14319 A27 2.11780 0.00000 0.00000 0.00006 0.00006 2.11786 A28 1.96304 0.00000 0.00000 -0.00003 -0.00003 1.96301 A29 2.27706 0.00000 0.00000 0.00010 0.00010 2.27716 D1 0.01463 0.00000 0.00000 0.00011 0.00011 0.01473 D2 -3.12858 0.00001 0.00000 0.00019 0.00019 -3.12839 D3 -3.13230 0.00000 0.00000 0.00003 0.00003 -3.13226 D4 0.00769 0.00000 0.00000 0.00011 0.00011 0.00780 D5 -0.00172 0.00000 0.00000 0.00018 0.00018 -0.00154 D6 3.13253 0.00000 0.00000 0.00014 0.00014 3.13267 D7 -3.13819 0.00000 0.00000 0.00025 0.00025 -3.13794 D8 -0.00394 0.00000 0.00000 0.00022 0.00022 -0.00372 D9 -0.00259 0.00000 0.00000 -0.00049 -0.00049 -0.00307 D10 -3.02086 0.00002 0.00000 -0.00060 -0.00060 -3.02146 D11 3.14055 -0.00001 0.00000 -0.00057 -0.00057 3.13998 D12 0.12228 0.00001 0.00000 -0.00068 -0.00068 0.12160 D13 -0.02099 -0.00001 0.00000 0.00058 0.00058 -0.02041 D14 -3.03870 0.00000 0.00000 0.00028 0.00028 -3.03843 D15 2.99579 -0.00002 0.00000 0.00070 0.00070 2.99649 D16 -0.02192 -0.00002 0.00000 0.00039 0.00039 -0.02153 D17 -2.79814 -0.00001 0.00000 -0.00047 -0.00047 -2.79861 D18 -0.04696 -0.00001 0.00000 -0.00017 -0.00017 -0.04714 D19 0.47180 0.00000 0.00000 -0.00059 -0.00059 0.47121 D20 -3.06020 0.00001 0.00000 -0.00029 -0.00029 -3.06050 D21 0.03447 0.00001 0.00000 -0.00032 -0.00032 0.03414 D22 -3.11791 0.00001 0.00000 -0.00026 -0.00026 -3.11817 D23 3.05287 0.00000 0.00000 -0.00003 -0.00003 3.05284 D24 -0.09950 0.00000 0.00000 0.00004 0.00004 -0.09947 D25 1.03559 -0.00006 0.00000 0.00007 0.00007 1.03566 D26 2.90471 -0.00001 0.00000 0.00111 0.00111 2.90582 D27 -0.37672 -0.00002 0.00000 0.00080 0.00080 -0.37592 D28 -1.97914 -0.00005 0.00000 -0.00024 -0.00024 -1.97937 D29 -0.11001 0.00000 0.00000 0.00081 0.00081 -0.10921 D30 2.89174 -0.00001 0.00000 0.00049 0.00049 2.89223 D31 -0.02331 0.00000 0.00000 -0.00006 -0.00006 -0.02337 D32 3.12593 0.00000 0.00000 -0.00003 -0.00003 3.12590 D33 3.12954 0.00000 0.00000 -0.00013 -0.00013 3.12940 D34 -0.00441 0.00000 0.00000 -0.00009 -0.00009 -0.00451 D35 -0.69666 0.00000 0.00000 -0.00077 -0.00077 -0.69743 D36 -2.87417 -0.00001 0.00000 -0.00105 -0.00105 -2.87522 D37 1.78095 0.00000 0.00000 0.00077 0.00077 1.78172 D38 2.34421 -0.00001 0.00000 0.00046 0.00046 2.34466 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001918 0.001800 NO RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-2.779502D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545918 -1.103653 -0.278824 2 6 0 -1.474725 -1.385991 0.499771 3 6 0 -0.509145 -0.356557 0.875585 4 6 0 -0.736001 0.997243 0.377250 5 6 0 -1.893258 1.228202 -0.481824 6 6 0 -2.763023 0.236283 -0.784778 7 1 0 -3.270462 -1.871147 -0.551468 8 1 0 -1.296211 -2.393220 0.875071 9 1 0 -2.032686 2.240646 -0.861861 10 1 0 -3.634385 0.408047 -1.412928 11 8 0 1.806080 1.073978 -0.392744 12 6 0 0.184133 1.988727 0.584496 13 1 0 0.147094 2.931318 0.051914 14 1 0 0.932533 1.967158 1.369133 15 6 0 0.641911 -0.693085 1.546751 16 1 0 1.224329 0.026244 2.110498 17 1 0 0.839520 -1.713699 1.849320 18 16 0 2.060170 -0.349675 -0.264495 19 8 0 1.789281 -1.422807 -1.163448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457490 1.460587 0.000000 4 C 2.849561 2.498104 1.460334 0.000000 5 C 2.429964 2.823598 2.503955 1.459656 0.000000 6 C 1.448638 2.437529 2.861508 2.457273 1.353579 7 H 1.090113 2.136622 3.457649 3.938740 3.392271 8 H 2.134532 1.089601 2.183454 3.472305 3.913098 9 H 3.433319 3.913804 3.476400 2.182393 1.090372 10 H 2.180869 3.397223 3.948295 3.457242 2.138020 11 O 4.867744 4.196630 3.002558 2.657245 3.703623 12 C 4.214417 3.761344 2.462869 1.368444 2.455808 13 H 4.862375 4.633576 3.452420 2.150895 2.710815 14 H 4.923948 4.218327 2.778790 2.169925 3.457918 15 C 3.696423 2.460982 1.374280 2.474587 3.772737 16 H 4.604377 3.445829 2.162517 2.791036 4.228970 17 H 4.045039 2.698963 2.146833 3.463879 4.642961 18 S 4.667412 3.762118 2.810909 3.169321 4.262220 19 O 4.436031 3.663521 3.252278 3.821968 4.588416 6 7 8 9 10 6 C 0.000000 7 H 2.180180 0.000000 8 H 3.438157 2.491033 0.000000 9 H 2.134668 4.305261 5.003204 0.000000 10 H 1.087818 2.463590 4.306867 2.495503 0.000000 11 O 4.661773 5.871135 4.822139 4.039469 5.575204 12 C 3.692113 5.303137 4.634362 2.658890 4.590134 13 H 4.053647 5.925152 5.577762 2.462408 4.776216 14 H 4.614368 6.007201 4.921819 3.720840 5.570227 15 C 4.230051 4.593149 2.664194 4.643453 5.315910 16 H 4.932111 5.557815 3.705835 4.934232 6.013934 17 H 4.870237 4.762407 2.443820 5.588999 5.929578 18 S 4.886433 5.550934 4.091453 4.880377 5.858412 19 O 4.859984 5.116301 3.823288 5.302761 5.729784 11 12 13 14 15 11 O 0.000000 12 C 2.102968 0.000000 13 H 2.529757 1.083279 0.000000 14 H 2.159876 1.084538 1.811515 0.000000 15 C 2.870443 2.885760 3.951668 2.681959 0.000000 16 H 2.775319 2.694815 3.719900 2.098074 1.083723 17 H 3.705702 3.967022 5.028549 3.713211 1.082705 18 S 1.451825 3.115834 3.811153 3.050905 2.325941 19 O 2.613083 4.155764 4.809604 4.317389 3.032183 16 17 18 19 16 H 0.000000 17 H 1.801026 0.000000 18 S 2.545689 2.796205 0.000000 19 O 3.624588 3.172292 1.425872 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 -2.515603 -1.171003 -0.231217 2 6 0 -1.427858 -1.401958 0.541345 3 6 0 -0.489693 -0.335188 0.880700 4 6 0 -0.762773 0.998558 0.352379 5 6 0 -1.935874 1.173621 -0.498374 6 6 0 -2.778603 0.148994 -0.766931 7 1 0 -3.219623 -1.966286 -0.476626 8 1 0 -1.214909 -2.393865 0.938839 9 1 0 -2.109968 2.171791 -0.901188 10 1 0 -3.661625 0.279132 -1.388771 11 8 0 1.767190 1.132288 -0.449093 12 6 0 0.129257 2.021902 0.524681 13 1 0 0.057925 2.949581 -0.030133 14 1 0 0.886574 2.042021 1.300754 15 6 0 0.678324 -0.620547 1.546246 16 1 0 1.244955 0.129518 2.085492 17 1 0 0.909961 -1.627047 1.871134 18 16 0 2.065517 -0.279547 -0.289351 19 8 0 1.817233 -1.382084 -1.158765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575073 0.8107443 0.6888663 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0617809660 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 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 0.000001 -0.000123 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825090314E-02 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9998 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 -0.000000140 0.000000307 -0.000000305 2 6 0.000000415 0.000000046 0.000000051 3 6 -0.000000252 0.000000337 -0.000000238 4 6 -0.000001966 -0.000002136 0.000000528 5 6 0.000000358 0.000000563 0.000001019 6 6 -0.000000204 -0.000000604 0.000000043 7 1 -0.000000007 0.000000010 0.000000049 8 1 -0.000000218 0.000000097 0.000000213 9 1 -0.000000132 0.000000009 0.000000113 10 1 0.000000176 -0.000000038 -0.000000205 11 8 0.000001773 0.000001957 0.000001826 12 6 0.000004178 -0.000001025 -0.000004178 13 1 -0.000001840 0.000000985 0.000001272 14 1 -0.000000923 -0.000000260 0.000000545 15 6 0.000001348 0.000000805 -0.000001972 16 1 0.000000021 -0.000000384 -0.000000298 17 1 -0.000000148 0.000000470 0.000000404 18 16 -0.000001686 -0.000001378 0.000000270 19 8 -0.000000751 0.000000238 0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004178 RMS 0.000001170 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 0.000005686 RMS 0.000001322 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06086 0.00038 0.00629 0.00859 0.01082 Eigenvalues --- 0.01590 0.01699 0.01953 0.02153 0.02282 Eigenvalues --- 0.02347 0.02715 0.02835 0.03036 0.03180 Eigenvalues --- 0.03556 0.06106 0.07833 0.07932 0.08538 Eigenvalues --- 0.09554 0.10290 0.10803 0.10943 0.11156 Eigenvalues --- 0.11260 0.13790 0.14838 0.15016 0.16492 Eigenvalues --- 0.19313 0.22759 0.24802 0.26264 0.26368 Eigenvalues --- 0.26800 0.27149 0.27493 0.28025 0.28066 Eigenvalues --- 0.29602 0.40570 0.41591 0.43221 0.46001 Eigenvalues --- 0.49482 0.59002 0.63788 0.66523 0.70542 Eigenvalues --- 0.84359 Eigenvectors required to have negative eigenvalues: R13 D27 D30 D19 D17 1 -0.64172 -0.28737 -0.26925 0.26761 0.22770 R15 R14 R7 A29 D18 1 0.19231 -0.15641 0.14943 -0.14819 -0.13674 RFO step: Lambda0=5.436798026D-10 Lambda=-2.48291426D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113228 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 -0.00001 -0.00001 2.55872 R2 2.73753 0.00000 0.00000 0.00002 0.00002 2.73755 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76011 0.00000 0.00000 0.00001 0.00001 2.76012 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R6 2.75963 0.00000 0.00000 0.00007 0.00007 2.75970 R7 2.59701 0.00000 0.00000 -0.00006 -0.00006 2.59695 R8 2.75835 0.00000 0.00000 0.00003 0.00003 2.75838 R9 2.58598 0.00000 0.00000 -0.00010 -0.00010 2.58589 R10 2.55789 0.00000 0.00000 -0.00002 -0.00002 2.55788 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 3.97403 0.00000 0.00000 0.00211 0.00211 3.97615 R14 4.08157 0.00000 0.00000 -0.00047 -0.00047 4.08111 R15 2.74355 0.00000 0.00000 0.00001 0.00001 2.74356 R16 2.04710 0.00000 0.00000 -0.00001 -0.00001 2.04709 R17 2.04948 0.00000 0.00000 0.00003 0.00003 2.04951 R18 2.04794 0.00000 0.00000 0.00001 0.00001 2.04795 R19 2.04602 0.00000 0.00000 -0.00002 -0.00002 2.04600 R20 2.69451 0.00000 0.00000 0.00004 0.00004 2.69455 A1 2.10862 0.00000 0.00000 0.00001 0.00001 2.10863 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 A4 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12231 A5 2.11815 0.00000 0.00000 0.00001 0.00001 2.11816 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04272 A7 2.05205 0.00000 0.00000 0.00002 0.00002 2.05207 A8 2.10224 0.00000 0.00000 0.00005 0.00005 2.10230 A9 2.12208 0.00000 0.00000 -0.00005 -0.00005 2.12203 A10 2.06087 0.00000 0.00000 -0.00003 -0.00003 2.06084 A11 2.11244 0.00000 0.00000 0.00004 0.00004 2.11248 A12 2.10318 0.00000 0.00000 0.00001 0.00001 2.10319 A13 2.12377 0.00000 0.00000 0.00001 0.00001 2.12378 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A16 2.09827 0.00000 0.00000 0.00002 0.00002 2.09829 A17 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05756 A18 2.12732 0.00000 0.00000 -0.00001 -0.00001 2.12732 A19 2.11820 -0.00001 0.00000 -0.00048 -0.00048 2.11772 A20 1.98694 0.00000 0.00000 0.00091 0.00091 1.98785 A21 1.70425 0.00000 0.00000 0.00027 0.00027 1.70452 A22 2.13293 0.00000 0.00000 -0.00006 -0.00006 2.13286 A23 2.16416 0.00000 0.00000 -0.00008 -0.00008 2.16408 A24 1.74812 0.00000 0.00000 0.00142 0.00142 1.74954 A25 1.97859 0.00000 0.00000 0.00007 0.00007 1.97867 A26 2.14319 0.00000 0.00000 0.00005 0.00005 2.14324 A27 2.11786 0.00000 0.00000 0.00002 0.00002 2.11788 A28 1.96301 0.00000 0.00000 -0.00007 -0.00007 1.96294 A29 2.27716 0.00000 0.00000 -0.00023 -0.00023 2.27692 D1 0.01473 0.00000 0.00000 -0.00047 -0.00047 0.01427 D2 -3.12839 0.00000 0.00000 -0.00059 -0.00059 -3.12898 D3 -3.13226 0.00000 0.00000 -0.00024 -0.00024 -3.13250 D4 0.00780 0.00000 0.00000 -0.00036 -0.00036 0.00745 D5 -0.00154 0.00000 0.00000 -0.00018 -0.00018 -0.00173 D6 3.13267 0.00000 0.00000 -0.00012 -0.00012 3.13255 D7 -3.13794 0.00000 0.00000 -0.00041 -0.00041 -3.13834 D8 -0.00372 0.00000 0.00000 -0.00034 -0.00034 -0.00406 D9 -0.00307 0.00000 0.00000 0.00063 0.00063 -0.00244 D10 -3.02146 0.00000 0.00000 0.00038 0.00038 -3.02108 D11 3.13998 0.00000 0.00000 0.00075 0.00075 3.14073 D12 0.12160 0.00000 0.00000 0.00049 0.00049 0.12209 D13 -0.02041 0.00000 0.00000 -0.00018 -0.00018 -0.02059 D14 -3.03843 0.00000 0.00000 -0.00045 -0.00045 -3.03888 D15 2.99649 0.00000 0.00000 0.00009 0.00009 2.99658 D16 -0.02153 0.00000 0.00000 -0.00019 -0.00019 -0.02171 D17 -2.79861 0.00000 0.00000 -0.00036 -0.00036 -2.79897 D18 -0.04714 0.00000 0.00000 -0.00036 -0.00036 -0.04750 D19 0.47121 0.00000 0.00000 -0.00063 -0.00063 0.47059 D20 -3.06050 0.00000 0.00000 -0.00063 -0.00063 -3.06112 D21 0.03414 0.00000 0.00000 -0.00045 -0.00045 0.03369 D22 -3.11817 0.00000 0.00000 -0.00039 -0.00039 -3.11855 D23 3.05284 0.00000 0.00000 -0.00018 -0.00018 3.05266 D24 -0.09947 0.00000 0.00000 -0.00011 -0.00011 -0.09958 D25 1.03566 0.00000 0.00000 -0.00077 -0.00077 1.03488 D26 2.90582 0.00000 0.00000 0.00114 0.00114 2.90696 D27 -0.37592 0.00000 0.00000 0.00048 0.00048 -0.37544 D28 -1.97937 0.00000 0.00000 -0.00105 -0.00105 -1.98043 D29 -0.10921 0.00000 0.00000 0.00086 0.00086 -0.10835 D30 2.89223 0.00000 0.00000 0.00020 0.00020 2.89244 D31 -0.02337 0.00000 0.00000 0.00065 0.00065 -0.02273 D32 3.12590 0.00000 0.00000 0.00057 0.00057 3.12648 D33 3.12940 0.00000 0.00000 0.00058 0.00058 3.12998 D34 -0.00451 0.00000 0.00000 0.00050 0.00050 -0.00400 D35 -0.69743 0.00000 0.00000 0.00298 0.00298 -0.69445 D36 -2.87522 0.00000 0.00000 0.00256 0.00256 -2.87266 D37 1.78172 0.00000 0.00000 -0.00408 -0.00408 1.77764 D38 2.34466 0.00000 0.00000 -0.00369 -0.00369 2.34097 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.007762 0.001800 NO RMS Displacement 0.001132 0.001200 YES Predicted change in Energy=-1.213529D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545466 -1.103862 -0.279049 2 6 0 -1.474515 -1.386005 0.499939 3 6 0 -0.508871 -0.356533 0.875498 4 6 0 -0.735823 0.997276 0.377128 5 6 0 -1.893146 1.228115 -0.481919 6 6 0 -2.762557 0.236005 -0.785225 7 1 0 -3.269948 -1.871418 -0.551688 8 1 0 -1.296309 -2.393058 0.875852 9 1 0 -2.032876 2.240618 -0.861688 10 1 0 -3.633669 0.407566 -1.413780 11 8 0 1.807997 1.073707 -0.391350 12 6 0 0.184049 1.988894 0.584561 13 1 0 0.146288 2.931853 0.052693 14 1 0 0.932543 1.967188 1.369124 15 6 0 0.642175 -0.692889 1.546701 16 1 0 1.224824 0.026611 2.109997 17 1 0 0.839655 -1.713355 1.849820 18 16 0 2.059712 -0.350522 -0.264778 19 8 0 1.785174 -1.422177 -1.164418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354017 0.000000 3 C 2.457478 1.460591 0.000000 4 C 2.849589 2.498155 1.460369 0.000000 5 C 2.429978 2.823636 2.503978 1.459673 0.000000 6 C 1.448650 2.437543 2.861503 2.457285 1.353570 7 H 1.090114 2.136615 3.457641 3.938768 3.392279 8 H 2.134529 1.089598 2.183459 3.472353 3.913138 9 H 3.433331 3.913846 3.476434 2.182410 1.090372 10 H 2.180875 3.397229 3.948291 3.457257 2.138010 11 O 4.868990 4.197555 3.003061 2.658462 3.705469 12 C 4.214405 3.761375 2.462887 1.368393 2.455789 13 H 4.862365 4.633674 3.452496 2.150806 2.710687 14 H 4.923857 4.218213 2.778673 2.169846 3.457905 15 C 3.696392 2.460995 1.374247 2.474557 3.772718 16 H 4.604411 3.445897 2.162519 2.790907 4.228874 17 H 4.045072 2.699022 2.146810 3.463881 4.643000 18 S 4.666411 3.761354 2.810318 3.169167 4.261963 19 O 4.431663 3.660186 3.249538 3.819102 4.584745 6 7 8 9 10 6 C 0.000000 7 H 2.180187 0.000000 8 H 3.438173 2.491030 0.000000 9 H 2.134655 4.305263 5.003252 0.000000 10 H 1.087819 2.463587 4.306874 2.495481 0.000000 11 O 4.663352 5.872393 4.822964 4.041683 5.576813 12 C 3.692075 5.303128 4.634416 2.658901 4.590091 13 H 4.053527 5.925146 5.577935 2.462245 4.776049 14 H 4.614323 6.007108 4.921671 3.720886 5.570213 15 C 4.230002 4.593133 2.664269 4.643457 5.315852 16 H 4.932075 5.557883 3.705945 4.934101 6.013908 17 H 4.870257 4.762464 2.443962 5.589062 5.929589 18 S 4.885608 5.549840 4.090950 4.880531 5.857430 19 O 4.855431 5.111899 3.821105 5.299548 5.724857 11 12 13 14 15 11 O 0.000000 12 C 2.104086 0.000000 13 H 2.532026 1.083273 0.000000 14 H 2.159629 1.084553 1.811565 0.000000 15 C 2.869851 2.885750 3.951799 2.681764 0.000000 16 H 2.773669 2.694574 3.719701 2.097656 1.083727 17 H 3.705165 3.967033 5.028756 3.712964 1.082696 18 S 1.451830 3.116465 3.812606 3.051545 2.325529 19 O 2.612966 4.154267 4.808834 4.316667 3.031249 16 17 18 19 16 H 0.000000 17 H 1.800980 0.000000 18 S 2.545353 2.795958 0.000000 19 O 3.624192 3.172447 1.425892 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 -2.515380 -1.170482 -0.230301 2 6 0 -1.427785 -1.401168 0.542540 3 6 0 -0.489191 -0.334462 0.880926 4 6 0 -0.762103 0.999109 0.351980 5 6 0 -1.935391 1.173965 -0.498587 6 6 0 -2.778107 0.149255 -0.766824 7 1 0 -3.219609 -1.965747 -0.475174 8 1 0 -1.215337 -2.392759 0.941084 9 1 0 -2.109589 2.172044 -0.901581 10 1 0 -3.660968 0.279131 -1.388950 11 8 0 1.769497 1.131528 -0.448575 12 6 0 0.129984 2.022419 0.523787 13 1 0 0.058074 2.950211 -0.030750 14 1 0 0.887563 2.042566 1.299624 15 6 0 0.678867 -0.619652 1.546405 16 1 0 1.246040 0.130684 2.084713 17 1 0 0.910163 -1.625901 1.872283 18 16 0 2.065087 -0.281002 -0.289840 19 8 0 1.812616 -1.382541 -1.159346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573139 0.8110582 0.6891193 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0750150842 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 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000196 -0.000139 0.000225 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540799707983E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9998 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 -0.000000131 -0.000004999 0.000006563 2 6 -0.000007980 0.000002720 0.000004374 3 6 -0.000019390 0.000004430 0.000018510 4 6 0.000026930 0.000022294 -0.000006537 5 6 -0.000004186 -0.000006902 -0.000019988 6 6 0.000004242 0.000008232 -0.000001257 7 1 0.000000501 -0.000000275 -0.000001591 8 1 0.000008621 -0.000003718 -0.000011737 9 1 0.000005864 -0.000001443 -0.000006460 10 1 -0.000005530 0.000001518 0.000006926 11 8 -0.000014758 -0.000038748 -0.000037546 12 6 -0.000071825 0.000018558 0.000080761 13 1 0.000036965 -0.000015627 -0.000022626 14 1 0.000015396 0.000001852 -0.000020681 15 6 -0.000018311 -0.000017990 0.000033292 16 1 -0.000001107 0.000007998 0.000012510 17 1 0.000002979 -0.000009742 -0.000004051 18 16 0.000014375 0.000038274 -0.000004624 19 8 0.000027344 -0.000006431 -0.000025839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080761 RMS 0.000021482 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 0.000126861 RMS 0.000032502 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07827 0.00567 0.00696 0.00882 0.01098 Eigenvalues --- 0.01646 0.01702 0.01935 0.02273 0.02282 Eigenvalues --- 0.02495 0.02713 0.02934 0.03036 0.03233 Eigenvalues --- 0.03542 0.06154 0.07784 0.07954 0.08539 Eigenvalues --- 0.09545 0.10292 0.10804 0.10943 0.11156 Eigenvalues --- 0.11260 0.13800 0.14838 0.15023 0.16493 Eigenvalues --- 0.19311 0.23105 0.25073 0.26264 0.26369 Eigenvalues --- 0.26812 0.27154 0.27494 0.28049 0.28082 Eigenvalues --- 0.29644 0.40586 0.41610 0.43275 0.46003 Eigenvalues --- 0.49513 0.59244 0.63788 0.66531 0.70556 Eigenvalues --- 0.84928 Eigenvectors required to have negative eigenvalues: R13 D27 D30 D19 D17 1 -0.68998 -0.28849 -0.26892 0.25500 0.21238 R15 R7 A20 R9 A29 1 0.19257 0.14685 -0.14570 0.12831 -0.12831 RFO step: Lambda0=2.024444515D-07 Lambda=-7.10484773D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108619 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55872 -0.00001 0.00000 0.00001 0.00001 2.55873 R2 2.73755 0.00000 0.00000 -0.00002 -0.00002 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75970 0.00004 0.00000 -0.00007 -0.00007 2.75963 R7 2.59695 0.00001 0.00000 0.00006 0.00006 2.59701 R8 2.75838 0.00001 0.00000 -0.00003 -0.00003 2.75835 R9 2.58589 0.00000 0.00000 0.00009 0.00009 2.58598 R10 2.55788 -0.00001 0.00000 0.00002 0.00002 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 3.97615 0.00005 0.00000 -0.00202 -0.00202 3.97413 R14 4.08111 0.00000 0.00000 0.00042 0.00042 4.08153 R15 2.74356 -0.00003 0.00000 -0.00001 -0.00001 2.74355 R16 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R17 2.04951 -0.00001 0.00000 -0.00003 -0.00003 2.04948 R18 2.04795 0.00001 0.00000 -0.00001 -0.00001 2.04794 R19 2.04600 0.00001 0.00000 0.00002 0.00002 2.04601 R20 2.69455 0.00002 0.00000 -0.00004 -0.00004 2.69451 A1 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05358 0.00000 0.00000 0.00001 0.00001 2.05359 A4 2.12231 0.00001 0.00000 0.00001 0.00001 2.12233 A5 2.11816 0.00000 0.00000 -0.00001 -0.00001 2.11815 A6 2.04272 -0.00001 0.00000 0.00000 0.00000 2.04271 A7 2.05207 -0.00001 0.00000 -0.00002 -0.00002 2.05205 A8 2.10230 -0.00003 0.00000 -0.00005 -0.00005 2.10224 A9 2.12203 0.00004 0.00000 0.00004 0.00004 2.12208 A10 2.06084 -0.00001 0.00000 0.00003 0.00003 2.06087 A11 2.11248 0.00007 0.00000 -0.00004 -0.00004 2.11244 A12 2.10319 -0.00005 0.00000 -0.00001 -0.00001 2.10318 A13 2.12378 0.00001 0.00000 -0.00001 -0.00001 2.12377 A14 2.04141 -0.00001 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09829 0.00000 0.00000 -0.00002 -0.00002 2.09827 A17 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00001 0.00001 2.12732 A19 2.11772 0.00013 0.00000 0.00045 0.00045 2.11817 A20 1.98785 0.00009 0.00000 -0.00087 -0.00087 1.98698 A21 1.70452 0.00013 0.00000 -0.00024 -0.00024 1.70428 A22 2.13286 -0.00001 0.00000 0.00006 0.00006 2.13293 A23 2.16408 -0.00001 0.00000 0.00007 0.00007 2.16416 A24 1.74954 -0.00013 0.00000 -0.00135 -0.00135 1.74819 A25 1.97867 0.00001 0.00000 -0.00007 -0.00007 1.97860 A26 2.14324 0.00000 0.00000 -0.00005 -0.00005 2.14319 A27 2.11788 0.00000 0.00000 -0.00002 -0.00002 2.11786 A28 1.96294 0.00000 0.00000 0.00006 0.00006 1.96300 A29 2.27692 -0.00001 0.00000 0.00022 0.00022 2.27715 D1 0.01427 0.00000 0.00000 0.00045 0.00045 0.01472 D2 -3.12898 0.00000 0.00000 0.00057 0.00057 -3.12840 D3 -3.13250 0.00000 0.00000 0.00023 0.00023 -3.13227 D4 0.00745 0.00000 0.00000 0.00035 0.00035 0.00779 D5 -0.00173 0.00001 0.00000 0.00018 0.00018 -0.00155 D6 3.13255 0.00001 0.00000 0.00011 0.00011 3.13267 D7 -3.13834 0.00000 0.00000 0.00040 0.00040 -3.13795 D8 -0.00406 0.00000 0.00000 0.00033 0.00033 -0.00373 D9 -0.00244 -0.00001 0.00000 -0.00061 -0.00061 -0.00306 D10 -3.02108 -0.00002 0.00000 -0.00037 -0.00037 -3.02145 D11 3.14073 -0.00001 0.00000 -0.00073 -0.00073 3.14000 D12 0.12209 -0.00002 0.00000 -0.00048 -0.00048 0.12161 D13 -0.02059 0.00001 0.00000 0.00017 0.00017 -0.02041 D14 -3.03888 0.00001 0.00000 0.00043 0.00043 -3.03844 D15 2.99658 0.00002 0.00000 -0.00008 -0.00008 2.99649 D16 -0.02171 0.00002 0.00000 0.00017 0.00017 -0.02154 D17 -2.79897 0.00001 0.00000 0.00035 0.00035 -2.79862 D18 -0.04750 0.00001 0.00000 0.00034 0.00034 -0.04716 D19 0.47059 0.00000 0.00000 0.00061 0.00061 0.47119 D20 -3.06112 0.00000 0.00000 0.00060 0.00060 -3.06052 D21 0.03369 -0.00001 0.00000 0.00044 0.00044 0.03413 D22 -3.11855 -0.00001 0.00000 0.00038 0.00038 -3.11818 D23 3.05266 0.00001 0.00000 0.00018 0.00018 3.05284 D24 -0.09958 0.00001 0.00000 0.00012 0.00012 -0.09946 D25 1.03488 0.00009 0.00000 0.00073 0.00073 1.03562 D26 2.90696 0.00002 0.00000 -0.00108 -0.00108 2.90588 D27 -0.37544 0.00003 0.00000 -0.00046 -0.00046 -0.37590 D28 -1.98043 0.00008 0.00000 0.00100 0.00100 -1.97943 D29 -0.10835 0.00001 0.00000 -0.00082 -0.00082 -0.10917 D30 2.89244 0.00002 0.00000 -0.00020 -0.00020 2.89224 D31 -0.02273 0.00000 0.00000 -0.00063 -0.00063 -0.02335 D32 3.12648 0.00000 0.00000 -0.00056 -0.00056 3.12592 D33 3.12998 -0.00001 0.00000 -0.00056 -0.00056 3.12942 D34 -0.00400 -0.00001 0.00000 -0.00049 -0.00049 -0.00449 D35 -0.69445 -0.00002 0.00000 -0.00283 -0.00283 -0.69728 D36 -2.87266 -0.00001 0.00000 -0.00243 -0.00243 -2.87509 D37 1.77764 0.00003 0.00000 0.00391 0.00391 1.78155 D38 2.34097 0.00004 0.00000 0.00354 0.00354 2.34451 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007478 0.001800 NO RMS Displacement 0.001087 0.001200 YES Predicted change in Energy=-2.540200D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545907 -1.103661 -0.278827 2 6 0 -1.474720 -1.385992 0.499778 3 6 0 -0.509138 -0.356557 0.875581 4 6 0 -0.735994 0.997240 0.377239 5 6 0 -1.893255 1.228197 -0.481832 6 6 0 -2.763011 0.236272 -0.784791 7 1 0 -3.270451 -1.871156 -0.551468 8 1 0 -1.296215 -2.393217 0.875096 9 1 0 -2.032689 2.240641 -0.861866 10 1 0 -3.634367 0.408029 -1.412952 11 8 0 1.806186 1.073972 -0.392667 12 6 0 0.184131 1.988730 0.584491 13 1 0 0.147059 2.931339 0.051944 14 1 0 0.932532 1.967155 1.369128 15 6 0 0.641919 -0.693078 1.546747 16 1 0 1.224346 0.026259 2.110477 17 1 0 0.839521 -1.713684 1.849343 18 16 0 2.060158 -0.349708 -0.264500 19 8 0 1.789131 -1.422766 -1.163501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457489 1.460587 0.000000 4 C 2.849561 2.498106 1.460334 0.000000 5 C 2.429964 2.823600 2.503956 1.459656 0.000000 6 C 1.448638 2.437530 2.861508 2.457272 1.353579 7 H 1.090113 2.136622 3.457648 3.938740 3.392272 8 H 2.134532 1.089600 2.183455 3.472306 3.913099 9 H 3.433319 3.913805 3.476401 2.182394 1.090372 10 H 2.180869 3.397223 3.948295 3.457242 2.138020 11 O 4.867829 4.196693 3.002597 2.657314 3.703727 12 C 4.214417 3.761344 2.462869 1.368442 2.455807 13 H 4.862377 4.633581 3.452424 2.150892 2.710810 14 H 4.923942 4.218321 2.778784 2.169920 3.457916 15 C 3.696422 2.460983 1.374279 2.474585 3.772736 16 H 4.604378 3.445832 2.162517 2.791030 4.228966 17 H 4.045042 2.698967 2.146832 3.463878 4.642963 18 S 4.667386 3.762097 2.810892 3.169316 4.262216 19 O 4.435880 3.663410 3.252183 3.821853 4.588272 6 7 8 9 10 6 C 0.000000 7 H 2.180180 0.000000 8 H 3.438157 2.491032 0.000000 9 H 2.134668 4.305262 5.003206 0.000000 10 H 1.087818 2.463590 4.306867 2.495502 0.000000 11 O 4.661874 5.871222 4.822190 4.039582 5.575309 12 C 3.692112 5.303137 4.634364 2.658891 4.590133 13 H 4.053644 5.925154 5.577770 2.462401 4.776212 14 H 4.614365 6.007195 4.921811 3.720841 5.570225 15 C 4.230049 4.593149 2.664198 4.643452 5.315908 16 H 4.932109 5.557817 3.705840 4.934226 6.013933 17 H 4.870240 4.762412 2.443827 5.589001 5.929580 18 S 4.886414 5.550906 4.091436 4.880384 5.858389 19 O 4.859817 5.116152 3.823220 5.302626 5.729604 11 12 13 14 15 11 O 0.000000 12 C 2.103017 0.000000 13 H 2.529860 1.083279 0.000000 14 H 2.159854 1.084538 1.811516 0.000000 15 C 2.870420 2.885758 3.951673 2.681948 0.000000 16 H 2.775243 2.694804 3.719892 2.098055 1.083723 17 H 3.705683 3.967021 5.028558 3.713198 1.082704 18 S 1.451824 3.115855 3.811214 3.050923 2.325924 19 O 2.613078 4.155695 4.809567 4.317352 3.032158 16 17 18 19 16 H 0.000000 17 H 1.801023 0.000000 18 S 2.545673 2.796198 0.000000 19 O 3.624580 3.172321 1.425872 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 -2.515609 -1.170973 -0.231179 2 6 0 -1.427868 -1.401924 0.541389 3 6 0 -0.489681 -0.335162 0.880706 4 6 0 -0.762745 0.998578 0.352358 5 6 0 -1.935854 1.173640 -0.498386 6 6 0 -2.778593 0.149016 -0.766924 7 1 0 -3.219643 -1.966251 -0.476566 8 1 0 -1.214939 -2.393823 0.938915 9 1 0 -2.109942 2.171806 -0.901213 10 1 0 -3.661610 0.279150 -1.388770 11 8 0 1.767313 1.132257 -0.449050 12 6 0 0.129292 2.021916 0.524642 13 1 0 0.057937 2.949604 -0.030153 14 1 0 0.886616 2.042030 1.300708 15 6 0 0.678337 -0.620520 1.546249 16 1 0 1.244991 0.129554 2.085460 17 1 0 0.909954 -1.627010 1.871180 18 16 0 2.065502 -0.279613 -0.289365 19 8 0 1.817054 -1.382092 -1.158805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575048 0.8107513 0.6888730 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0620632241 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 endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000190 0.000134 -0.000214 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825148624E-02 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9998 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 -0.000000004 0.000000008 0.000000013 2 6 -0.000000012 -0.000000009 -0.000000005 3 6 0.000000012 0.000000014 0.000000095 4 6 -0.000000022 0.000000005 0.000000079 5 6 0.000000000 -0.000000039 -0.000000039 6 6 0.000000002 0.000000019 0.000000010 7 1 0.000000005 0.000000001 -0.000000002 8 1 0.000000016 -0.000000005 -0.000000020 9 1 0.000000017 -0.000000008 -0.000000022 10 1 -0.000000007 0.000000003 0.000000008 11 8 0.000000088 0.000000026 -0.000000011 12 6 0.000000008 0.000000022 -0.000000014 13 1 -0.000000011 -0.000000022 -0.000000010 14 1 0.000000035 -0.000000072 -0.000000075 15 6 -0.000000013 -0.000000040 -0.000000131 16 1 -0.000000010 0.000000006 0.000000040 17 1 -0.000000009 -0.000000008 0.000000020 18 16 -0.000000126 0.000000076 0.000000047 19 8 0.000000032 0.000000023 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000131 RMS 0.000000040 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 0.000000145 RMS 0.000000039 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06107 0.00540 0.00695 0.00886 0.01100 Eigenvalues --- 0.01655 0.01699 0.01971 0.02282 0.02303 Eigenvalues --- 0.02593 0.02735 0.02864 0.03046 0.03179 Eigenvalues --- 0.03552 0.06094 0.07794 0.07934 0.08537 Eigenvalues --- 0.09546 0.10291 0.10803 0.10943 0.11156 Eigenvalues --- 0.11260 0.13793 0.14838 0.15020 0.16493 Eigenvalues --- 0.19310 0.23037 0.24984 0.26264 0.26368 Eigenvalues --- 0.26807 0.27151 0.27494 0.28048 0.28077 Eigenvalues --- 0.29610 0.40585 0.41621 0.43264 0.45997 Eigenvalues --- 0.49554 0.59344 0.63788 0.66536 0.70559 Eigenvalues --- 0.85150 Eigenvectors required to have negative eigenvalues: R13 D19 D27 D30 D17 1 -0.66177 0.29702 -0.29544 -0.26738 0.25238 R15 R7 A29 A20 D18 1 0.18802 0.14856 -0.13992 -0.13084 -0.12672 RFO step: Lambda0=2.602085214D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 3.97413 0.00000 0.00000 0.00000 0.00000 3.97413 R14 4.08153 0.00000 0.00000 0.00000 0.00000 4.08153 R15 2.74355 0.00000 0.00000 0.00000 0.00000 2.74355 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A20 1.98698 0.00000 0.00000 0.00000 0.00000 1.98698 A21 1.70428 0.00000 0.00000 0.00000 0.00000 1.70428 A22 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A23 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A24 1.74819 0.00000 0.00000 0.00000 0.00000 1.74819 A25 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A26 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A27 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A28 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A29 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00779 0.00000 0.00000 0.00000 0.00000 0.00779 D5 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D7 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D10 -3.02145 0.00000 0.00000 0.00000 0.00000 -3.02145 D11 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D12 0.12161 0.00000 0.00000 0.00000 0.00000 0.12161 D13 -0.02041 0.00000 0.00000 0.00000 0.00000 -0.02041 D14 -3.03844 0.00000 0.00000 0.00000 0.00000 -3.03844 D15 2.99649 0.00000 0.00000 0.00000 0.00000 2.99649 D16 -0.02154 0.00000 0.00000 0.00000 0.00000 -0.02154 D17 -2.79862 0.00000 0.00000 0.00000 0.00000 -2.79862 D18 -0.04716 0.00000 0.00000 0.00000 0.00000 -0.04716 D19 0.47119 0.00000 0.00000 0.00000 0.00000 0.47120 D20 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D21 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D22 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D23 3.05284 0.00000 0.00000 0.00000 0.00000 3.05284 D24 -0.09946 0.00000 0.00000 0.00000 0.00000 -0.09946 D25 1.03562 0.00000 0.00000 0.00000 0.00000 1.03562 D26 2.90588 0.00000 0.00000 0.00000 0.00000 2.90588 D27 -0.37590 0.00000 0.00000 0.00000 0.00000 -0.37590 D28 -1.97943 0.00000 0.00000 0.00000 0.00000 -1.97943 D29 -0.10917 0.00000 0.00000 0.00000 0.00000 -0.10917 D30 2.89224 0.00000 0.00000 0.00000 0.00000 2.89224 D31 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69728 0.00000 0.00000 0.00000 0.00000 -0.69728 D36 -2.87509 0.00000 0.00000 0.00000 0.00000 -2.87509 D37 1.78155 0.00000 0.00000 0.00000 0.00000 1.78155 D38 2.34451 0.00000 0.00000 0.00000 0.00000 2.34451 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-7.364794D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,15) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,12) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 2.103 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1599 -DE/DX = 0.0 ! ! R15 R(11,18) 1.4518 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0837 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0827 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.4497 -DE/DX = 0.0 ! ! A9 A(4,3,15) 121.5861 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,12) 121.0339 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.5031 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A19 A(12,11,18) 121.3623 -DE/DX = 0.0 ! ! A20 A(14,11,18) 113.8455 -DE/DX = 0.0 ! ! A21 A(4,12,11) 97.648 -DE/DX = 0.0 ! ! A22 A(4,12,13) 122.2076 -DE/DX = 0.0 ! ! A23 A(4,12,14) 123.997 -DE/DX = 0.0 ! ! A24 A(11,12,13) 100.1638 -DE/DX = 0.0 ! ! A25 A(13,12,14) 113.3652 -DE/DX = 0.0 ! ! A26 A(3,15,16) 122.7956 -DE/DX = 0.0 ! ! A27 A(3,15,17) 121.3445 -DE/DX = 0.0 ! ! A28 A(16,15,17) 112.4718 -DE/DX = 0.0 ! ! A29 A(11,18,19) 130.471 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8433 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2443 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4659 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4466 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0887 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4886 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7911 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2139 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1752 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -173.1163 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9087 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) 6.9677 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1696 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -174.09 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 171.6863 -DE/DX = 0.0 ! ! D16 D(15,3,4,12) -1.2341 -DE/DX = 0.0 ! ! D17 D(2,3,15,16) -160.3494 -DE/DX = 0.0 ! ! D18 D(2,3,15,17) -2.7019 -DE/DX = 0.0 ! ! D19 D(4,3,15,16) 26.9975 -DE/DX = 0.0 ! ! D20 D(4,3,15,17) -175.355 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9554 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.6584 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 174.9149 -DE/DX = 0.0 ! ! D24 D(12,4,5,9) -5.6989 -DE/DX = 0.0 ! ! D25 D(3,4,12,11) 59.3364 -DE/DX = 0.0 ! ! D26 D(3,4,12,13) 166.4947 -DE/DX = 0.0 ! ! D27 D(3,4,12,14) -21.5377 -DE/DX = 0.0 ! ! D28 D(5,4,12,11) -113.413 -DE/DX = 0.0 ! ! D29 D(5,4,12,13) -6.2547 -DE/DX = 0.0 ! ! D30 D(5,4,12,14) 165.7129 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3381 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.102 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.3025 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2574 -DE/DX = 0.0 ! ! D35 D(18,11,12,4) -39.9512 -DE/DX = 0.0 ! ! D36 D(18,11,12,13) -164.7307 -DE/DX = 0.0 ! ! D37 D(12,11,18,19) 102.0751 -DE/DX = 0.0 ! ! D38 D(14,11,18,19) 134.3307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545907 -1.103661 -0.278827 2 6 0 -1.474720 -1.385992 0.499778 3 6 0 -0.509138 -0.356557 0.875581 4 6 0 -0.735994 0.997240 0.377239 5 6 0 -1.893255 1.228197 -0.481832 6 6 0 -2.763011 0.236272 -0.784791 7 1 0 -3.270451 -1.871156 -0.551468 8 1 0 -1.296215 -2.393217 0.875096 9 1 0 -2.032689 2.240641 -0.861866 10 1 0 -3.634367 0.408029 -1.412952 11 8 0 1.806186 1.073972 -0.392667 12 6 0 0.184131 1.988730 0.584491 13 1 0 0.147059 2.931339 0.051944 14 1 0 0.932532 1.967155 1.369128 15 6 0 0.641919 -0.693078 1.546747 16 1 0 1.224346 0.026259 2.110477 17 1 0 0.839521 -1.713684 1.849343 18 16 0 2.060158 -0.349708 -0.264500 19 8 0 1.789131 -1.422766 -1.163501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457489 1.460587 0.000000 4 C 2.849561 2.498106 1.460334 0.000000 5 C 2.429964 2.823600 2.503956 1.459656 0.000000 6 C 1.448638 2.437530 2.861508 2.457272 1.353579 7 H 1.090113 2.136622 3.457648 3.938740 3.392272 8 H 2.134532 1.089600 2.183455 3.472306 3.913099 9 H 3.433319 3.913805 3.476401 2.182394 1.090372 10 H 2.180869 3.397223 3.948295 3.457242 2.138020 11 O 4.867829 4.196693 3.002597 2.657314 3.703727 12 C 4.214417 3.761344 2.462869 1.368442 2.455807 13 H 4.862377 4.633581 3.452424 2.150892 2.710810 14 H 4.923942 4.218321 2.778784 2.169920 3.457916 15 C 3.696422 2.460983 1.374279 2.474585 3.772736 16 H 4.604378 3.445832 2.162517 2.791030 4.228966 17 H 4.045042 2.698967 2.146832 3.463878 4.642963 18 S 4.667386 3.762097 2.810892 3.169316 4.262216 19 O 4.435880 3.663410 3.252183 3.821853 4.588272 6 7 8 9 10 6 C 0.000000 7 H 2.180180 0.000000 8 H 3.438157 2.491032 0.000000 9 H 2.134668 4.305262 5.003206 0.000000 10 H 1.087818 2.463590 4.306867 2.495502 0.000000 11 O 4.661874 5.871222 4.822190 4.039582 5.575309 12 C 3.692112 5.303137 4.634364 2.658891 4.590133 13 H 4.053644 5.925154 5.577770 2.462401 4.776212 14 H 4.614365 6.007195 4.921811 3.720841 5.570225 15 C 4.230049 4.593149 2.664198 4.643452 5.315908 16 H 4.932109 5.557817 3.705840 4.934226 6.013933 17 H 4.870240 4.762412 2.443827 5.589001 5.929580 18 S 4.886414 5.550906 4.091436 4.880384 5.858389 19 O 4.859817 5.116152 3.823220 5.302626 5.729604 11 12 13 14 15 11 O 0.000000 12 C 2.103017 0.000000 13 H 2.529860 1.083279 0.000000 14 H 2.159854 1.084538 1.811516 0.000000 15 C 2.870420 2.885758 3.951673 2.681948 0.000000 16 H 2.775243 2.694804 3.719892 2.098055 1.083723 17 H 3.705683 3.967021 5.028558 3.713198 1.082704 18 S 1.451824 3.115855 3.811214 3.050923 2.325924 19 O 2.613078 4.155695 4.809567 4.317352 3.032158 16 17 18 19 16 H 0.000000 17 H 1.801023 0.000000 18 S 2.545673 2.796198 0.000000 19 O 3.624580 3.172321 1.425872 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 -2.515609 -1.170973 -0.231179 2 6 0 -1.427868 -1.401924 0.541389 3 6 0 -0.489681 -0.335162 0.880706 4 6 0 -0.762745 0.998578 0.352358 5 6 0 -1.935854 1.173640 -0.498386 6 6 0 -2.778593 0.149016 -0.766924 7 1 0 -3.219643 -1.966251 -0.476566 8 1 0 -1.214939 -2.393823 0.938915 9 1 0 -2.109942 2.171806 -0.901213 10 1 0 -3.661610 0.279150 -1.388770 11 8 0 1.767313 1.132257 -0.449050 12 6 0 0.129292 2.021916 0.524642 13 1 0 0.057937 2.949604 -0.030153 14 1 0 0.886616 2.042030 1.300708 15 6 0 0.678337 -0.620520 1.546249 16 1 0 1.244991 0.129554 2.085460 17 1 0 0.909954 -1.627010 1.871180 18 16 0 2.065502 -0.279613 -0.289365 19 8 0 1.817054 -1.382092 -1.158805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575048 0.8107513 0.6888730 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243014 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808448 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141888 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079288 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209048 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 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856481 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846398 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645447 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.101522 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 0.852580 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848860 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.529613 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826673 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826409 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808469 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 6.621893 Mulliken charges: 1 1 C -0.058300 2 C -0.243014 3 C 0.191552 4 C -0.141888 5 C -0.079288 6 C -0.209048 7 H 0.142548 8 H 0.161784 9 H 0.143519 10 H 0.153602 11 O -0.645447 12 C -0.101522 13 H 0.147420 14 H 0.151140 15 C -0.529613 16 H 0.173327 17 H 0.173591 18 S 1.191531 19 O -0.621893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084247 2 C -0.081230 3 C 0.191552 4 C -0.141888 5 C 0.064231 6 C -0.055446 11 O -0.645447 12 C 0.197037 15 C -0.182696 18 S 1.191531 19 O -0.621893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3977 Z= 2.4956 Tot= 2.8930 N-N= 3.410620632241D+02 E-N=-6.107043154110D+02 KE=-3.438851035112D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C8H8O2S1|YTL14|24-Feb-2017 |0||# opt=(calcfc,ts,noeigen) pm6 geom=connectivity||Title Card Requir ed||0,1|C,-2.5459074314,-1.1036610433,-0.2788274226|C,-1.4747201705,-1 .3859924849,0.4997780595|C,-0.5091376373,-0.3565573313,0.8755806905|C, -0.7359936397,0.9972403975,0.3772389506|C,-1.8932545586,1.2281965252,- 0.4818323619|C,-2.7630113319,0.2362715593,-0.7847909241|H,-3.270451236 7,-1.8711563252,-0.5514683375|H,-1.296214961,-2.3932170161,0.875096167 5|H,-2.0326892059,2.2406408344,-0.8618655141|H,-3.6343668749,0.4080294 843,-1.4129518567|O,1.8061859216,1.0739724557,-0.3926672746|C,0.184131 0964,1.988729502,0.5844912925|H,0.1470594237,2.9313391386,0.0519443211 |H,0.9325318789,1.9671549557,1.3691275076|C,0.6419189379,-0.6930778004 ,1.5467474678|H,1.2243455538,0.0262585977,2.110476872|H,0.83952133,-1. 7136844991,1.849343255|S,2.0601581966,-0.3497077862,-0.2645002694|O,1. 7891307092,-1.422766164,-1.1635006234||Version=EM64W-G09RevD.01|State= 1-A|HF=-0.0054083|RMSD=6.922e-009|RMSF=3.991e-008|Dipole=-0.1656473,0. 5307907,0.9931468|PG=C01 [X(C8H8O2S1)]||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 24 16:52:39 2017.