Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5172. 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 02-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Xylenech elTS2PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=2,75=-5,140=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=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.03184 0.47251 -0.45711 C -2.00325 1.33382 -0.16886 C -0.77513 0.85514 0.40003 C -0.62643 -0.54963 0.59808 C -1.70191 -1.42262 0.26237 C -2.88411 -0.92512 -0.23269 H 0.35861 2.68189 0.12259 H -3.97242 0.84233 -0.86382 H -2.1054 2.40387 -0.34419 C 0.30818 1.73094 0.6244 H -1.57339 -2.49316 0.41748 H -3.71554 -1.58758 -0.46611 H 1.07095 -0.7648 1.9359 O 1.65504 -0.37338 -1.65079 S 1.87373 -0.06027 -0.2789 C 0.67086 -1.07295 0.9611 H 0.81622 -2.1485 0.82975 H 0.91288 1.68249 1.51412 O 3.15623 0.10027 0.32488 Add virtual bond connecting atoms C16 and S15 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3722 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4232 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4356 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4264 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.411 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4253 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.4452 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3748 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0769 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0978 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.4241 calculate D2E/DX2 analytically ! ! R17 R(15,16) 2.0025 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4266 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.3625 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.8314 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.8057 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.0104 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.8356 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.1389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2002 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.8529 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.6079 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.4615 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 119.0164 calculate D2E/DX2 analytically ! ! A12 A(5,4,16) 120.978 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7982 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 118.6449 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.5526 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0914 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.9867 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.9202 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 120.6766 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 122.3154 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 113.492 calculate D2E/DX2 analytically ! ! A22 A(14,15,16) 113.1474 calculate D2E/DX2 analytically ! ! A23 A(14,15,19) 124.7875 calculate D2E/DX2 analytically ! ! A24 A(16,15,19) 109.5634 calculate D2E/DX2 analytically ! ! A25 A(4,16,13) 116.6496 calculate D2E/DX2 analytically ! ! A26 A(4,16,15) 101.5684 calculate D2E/DX2 analytically ! ! A27 A(4,16,17) 116.4503 calculate D2E/DX2 analytically ! ! A28 A(13,16,15) 100.8923 calculate D2E/DX2 analytically ! ! A29 A(13,16,17) 109.5342 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 110.0756 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.8787 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.5625 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.3434 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2155 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6782 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.7966 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.1042 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) -0.421 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 3.0004 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 176.3551 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.4029 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.0482 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6314 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 169.9936 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -175.003 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,16) -3.378 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -18.3365 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 139.1293 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 154.8581 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -47.676 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.8453 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) 179.901 calculate D2E/DX2 analytically ! ! D23 D(16,4,5,6) -172.3018 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,11) 8.4445 calculate D2E/DX2 analytically ! ! D25 D(3,4,16,13) 64.8047 calculate D2E/DX2 analytically ! ! D26 D(3,4,16,15) -43.7696 calculate D2E/DX2 analytically ! ! D27 D(3,4,16,17) -163.3193 calculate D2E/DX2 analytically ! ! D28 D(5,4,16,13) -123.7014 calculate D2E/DX2 analytically ! ! D29 D(5,4,16,15) 127.7244 calculate D2E/DX2 analytically ! ! D30 D(5,4,16,17) 8.1746 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 2.0378 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -178.4464 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -178.7228 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.7931 calculate D2E/DX2 analytically ! ! D35 D(14,15,16,4) -65.1153 calculate D2E/DX2 analytically ! ! D36 D(14,15,16,13) 174.512 calculate D2E/DX2 analytically ! ! D37 D(14,15,16,17) 58.863 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,4) 150.7474 calculate D2E/DX2 analytically ! ! D39 D(19,15,16,13) 30.3747 calculate D2E/DX2 analytically ! ! D40 D(19,15,16,17) -85.2743 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.031842 0.472508 -0.457106 2 6 0 -2.003249 1.333818 -0.168863 3 6 0 -0.775127 0.855139 0.400030 4 6 0 -0.626433 -0.549628 0.598076 5 6 0 -1.701905 -1.422616 0.262370 6 6 0 -2.884113 -0.925123 -0.232694 7 1 0 0.358611 2.681891 0.122590 8 1 0 -3.972415 0.842329 -0.863824 9 1 0 -2.105395 2.403873 -0.344193 10 6 0 0.308179 1.730944 0.624400 11 1 0 -1.573394 -2.493160 0.417484 12 1 0 -3.715538 -1.587581 -0.466105 13 1 0 1.070950 -0.764799 1.935897 14 8 0 1.655036 -0.373376 -1.650788 15 16 0 1.873733 -0.060265 -0.278896 16 6 0 0.670859 -1.072952 0.961101 17 1 0 0.816218 -2.148503 0.829753 18 1 0 0.912883 1.682485 1.514120 19 8 0 3.156231 0.100271 0.324880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372204 0.000000 3 C 2.444146 1.435638 0.000000 4 C 2.818539 2.455847 1.426430 0.000000 5 C 2.424433 2.806189 2.462932 1.425288 0.000000 6 C 1.423221 2.425451 2.831518 2.434809 1.374847 7 H 4.088104 2.735074 2.167800 3.411615 4.594806 8 H 1.089433 2.145262 3.438043 3.907722 3.399045 9 H 2.145046 1.089124 2.173030 3.434875 3.895220 10 C 3.729485 2.475818 1.411003 2.464792 3.757186 11 H 3.418650 3.895425 3.442186 2.169485 1.089330 12 H 2.170596 3.399244 3.919577 3.428177 2.147698 13 H 4.908186 4.276086 2.896737 2.171905 3.304866 14 O 4.909911 4.300426 3.408929 3.208357 4.003765 15 S 4.937638 4.121476 2.883637 2.694325 3.864474 16 C 4.255555 3.770970 2.474512 1.445206 2.498099 17 H 4.830452 4.590554 3.426209 2.165945 2.681376 18 H 4.572814 3.384941 2.185195 2.861985 4.248017 19 O 6.248385 5.327819 4.003879 3.847798 5.091618 6 7 8 9 10 6 C 0.000000 7 H 4.863336 0.000000 8 H 2.169473 4.807784 0.000000 9 H 3.420679 2.523194 2.488815 0.000000 10 C 4.240287 1.076409 4.618217 2.686326 0.000000 11 H 2.144634 5.531795 4.303782 4.984387 4.628843 12 H 1.088393 5.930737 2.475607 4.305709 5.328425 13 H 4.513426 3.959189 5.988057 5.032739 2.920715 14 O 4.787409 3.763010 5.810805 4.853982 3.379152 15 S 4.836033 3.158513 5.944263 4.680780 2.544667 16 C 3.752976 3.859980 5.344029 4.636776 2.847233 17 H 4.039542 4.903284 5.894428 5.535169 3.917956 18 H 4.926272 1.800663 5.497874 3.617144 1.076855 19 O 6.152079 3.812133 7.265071 5.782642 3.295483 11 12 13 14 15 11 H 0.000000 12 H 2.487887 0.000000 13 H 3.505048 5.418215 0.000000 14 O 4.381095 5.632125 3.654952 0.000000 15 S 4.276284 5.797214 2.458889 1.424063 0.000000 16 C 2.710937 4.641362 1.097843 2.877495 2.002507 17 H 2.449286 4.746651 1.789715 3.163507 2.590015 18 H 4.981987 6.003075 2.488389 3.846297 2.678678 19 O 5.394795 7.120092 2.773467 2.526102 1.426576 16 17 18 19 16 C 0.000000 17 H 1.093248 0.000000 18 H 2.820787 3.892836 0.000000 19 O 2.821046 3.284439 2.991706 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.031842 0.472508 0.457106 2 6 0 2.003249 1.333818 0.168863 3 6 0 0.775127 0.855139 -0.400030 4 6 0 0.626433 -0.549628 -0.598076 5 6 0 1.701905 -1.422616 -0.262370 6 6 0 2.884113 -0.925123 0.232694 7 1 0 -0.358611 2.681891 -0.122590 8 1 0 3.972415 0.842329 0.863824 9 1 0 2.105395 2.403873 0.344193 10 6 0 -0.308179 1.730944 -0.624400 11 1 0 1.573394 -2.493160 -0.417484 12 1 0 3.715538 -1.587581 0.466105 13 1 0 -1.070950 -0.764799 -1.935897 14 8 0 -1.655036 -0.373376 1.650788 15 16 0 -1.873733 -0.060265 0.278896 16 6 0 -0.670859 -1.072952 -0.961101 17 1 0 -0.816218 -2.148503 -0.829753 18 1 0 -0.912883 1.682485 -1.514120 19 8 0 -3.156231 0.100271 -0.324880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1426471 0.6755590 0.6161362 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8804179520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.151158321722E-02 A.U. after 23 cycles NFock= 22 Conv=0.52D-08 -V/T= 1.0000 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=1.44D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=5.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.41D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=5.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.07D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.33D-05 Max=2.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.73D-06 Max=6.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.98D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.84D-07 Max=5.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.02D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.90D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.85D-09 Max=5.33D-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 -- -1.19131 -1.10715 -1.09779 -1.02085 -0.98692 Alpha occ. eigenvalues -- -0.90064 -0.86062 -0.78098 -0.74670 -0.72770 Alpha occ. eigenvalues -- -0.63448 -0.61038 -0.58941 -0.57575 -0.55605 Alpha occ. eigenvalues -- -0.54940 -0.53176 -0.52894 -0.52374 -0.51599 Alpha occ. eigenvalues -- -0.47855 -0.46256 -0.45199 -0.44626 -0.44402 Alpha occ. eigenvalues -- -0.42609 -0.38251 -0.35132 -0.30542 Alpha virt. eigenvalues -- -0.06578 -0.00569 0.01354 0.02865 0.07016 Alpha virt. eigenvalues -- 0.08948 0.09885 0.13459 0.14418 0.16470 Alpha virt. eigenvalues -- 0.16595 0.17177 0.17547 0.18384 0.18866 Alpha virt. eigenvalues -- 0.19995 0.20520 0.20953 0.21213 0.21989 Alpha virt. eigenvalues -- 0.22214 0.22303 0.23012 0.27110 0.27505 Alpha virt. eigenvalues -- 0.27692 0.29105 0.31804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118412 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.186892 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.924933 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.025969 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143191 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157341 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 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 0.833548 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853456 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844914 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.504864 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851642 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850617 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.813828 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.713225 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.259607 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.517416 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823996 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833810 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 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.742338 Mulliken charges: 1 1 C -0.118412 2 C -0.186892 3 C 0.075067 4 C -0.025969 5 C -0.143191 6 C -0.157341 7 H 0.166452 8 H 0.146544 9 H 0.155086 10 C -0.504864 11 H 0.148358 12 H 0.149383 13 H 0.186172 14 O -0.713225 15 S 1.740393 16 C -0.517416 17 H 0.176004 18 H 0.166190 19 O -0.742338 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028132 2 C -0.031806 3 C 0.075067 4 C -0.025969 5 C 0.005166 6 C -0.007958 10 C -0.172222 14 O -0.713225 15 S 1.740393 16 C -0.155240 19 O -0.742338 APT charges: 1 1 C -0.118412 2 C -0.186892 3 C 0.075067 4 C -0.025969 5 C -0.143191 6 C -0.157341 7 H 0.166452 8 H 0.146544 9 H 0.155086 10 C -0.504864 11 H 0.148358 12 H 0.149383 13 H 0.186172 14 O -0.713225 15 S 1.740393 16 C -0.517416 17 H 0.176004 18 H 0.166190 19 O -0.742338 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028132 2 C -0.031806 3 C 0.075067 4 C -0.025969 5 C 0.005166 6 C -0.007958 10 C -0.172222 14 O -0.713225 15 S 1.740393 16 C -0.155240 19 O -0.742338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2941 Y= -0.1580 Z= -1.7039 Tot= 2.8620 N-N= 3.368804179520D+02 E-N=-6.018422115383D+02 KE=-3.434500142685D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 143.934 7.429 101.903 10.776 -5.022 53.015 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 -0.000006786 -0.000012117 -0.000002196 2 6 0.000011791 0.000003877 0.000006615 3 6 -0.000012519 0.000016718 -0.000004940 4 6 0.000020700 0.000026983 -0.000004538 5 6 -0.000004950 -0.000007214 0.000000762 6 6 -0.000033531 -0.000001502 -0.000008083 7 1 0.000008621 0.000016713 -0.000003399 8 1 0.000002855 0.000005097 -0.000000317 9 1 -0.000003191 0.000001556 -0.000000055 10 6 0.024861246 -0.028496087 -0.014324053 11 1 -0.000006851 -0.000014324 0.000000404 12 1 0.000009307 -0.000000471 -0.000000531 13 1 0.000013119 0.000008376 0.000007292 14 8 -0.000011863 -0.000008412 -0.000015273 15 16 -0.040113309 0.015618978 0.030094663 16 6 0.015266269 0.012814213 -0.015744314 17 1 -0.000007599 0.000003771 0.000006428 18 1 0.000000743 0.000019695 -0.000015611 19 8 0.000005947 0.000004150 0.000007146 ------------------------------------------------------------------- Cartesian Forces: Max 0.040113309 RMS 0.009402461 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077580000 RMS 0.018281455 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.45631 0.00500 0.00684 0.01136 0.01289 Eigenvalues --- 0.01324 0.01481 0.01972 0.02097 0.02549 Eigenvalues --- 0.02794 0.02839 0.02966 0.03413 0.04686 Eigenvalues --- 0.05333 0.06218 0.07265 0.08782 0.09061 Eigenvalues --- 0.09866 0.10337 0.10647 0.10957 0.11091 Eigenvalues --- 0.11152 0.14349 0.15251 0.15395 0.15609 Eigenvalues --- 0.16278 0.20751 0.23039 0.25486 0.26299 Eigenvalues --- 0.26498 0.26582 0.27413 0.27885 0.28054 Eigenvalues --- 0.28120 0.33743 0.39287 0.44424 0.47778 Eigenvalues --- 0.49431 0.51257 0.54468 0.58530 0.63643 Eigenvalues --- 0.69680 Eigenvectors required to have negative eigenvalues: A26 A11 D26 A30 A12 1 0.38227 0.35718 -0.30972 -0.30145 -0.28020 D29 A9 R7 R17 D20 1 -0.25412 0.21572 -0.20330 0.20286 0.18441 RFO step: Lambda0=4.662574708D-02 Lambda=-2.60509652D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08510176 RMS(Int)= 0.01487784 Iteration 2 RMS(Cart)= 0.01651374 RMS(Int)= 0.00170955 Iteration 3 RMS(Cart)= 0.00074737 RMS(Int)= 0.00153923 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00153923 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00153923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59309 0.00465 0.00000 -0.04087 -0.04092 2.55217 R2 2.68950 0.00788 0.00000 0.04723 0.04714 2.73664 R3 2.05873 0.00000 0.00000 0.00030 0.00030 2.05903 R4 2.71296 -0.00302 0.00000 0.06185 0.06189 2.77485 R5 2.05815 0.00000 0.00000 0.00079 0.00079 2.05894 R6 2.69556 -0.03655 0.00000 0.02486 0.02495 2.72051 R7 2.66641 -0.00085 0.00000 -0.10104 -0.10104 2.56537 R8 2.69340 -0.00452 0.00000 0.04872 0.04876 2.74217 R9 2.73104 -0.02900 0.00000 -0.08038 -0.08038 2.65067 R10 2.59808 0.00335 0.00000 -0.03737 -0.03741 2.56067 R11 2.05854 0.00001 0.00000 0.00150 0.00150 2.06003 R12 2.05676 -0.00001 0.00000 0.00023 0.00023 2.05699 R13 2.03412 0.00002 0.00000 0.00713 0.00713 2.04124 R14 2.03496 -0.00001 0.00000 -0.00292 -0.00292 2.03204 R15 2.07462 0.00001 0.00000 -0.00199 -0.00199 2.07263 R16 2.69109 0.00002 0.00000 0.00222 0.00222 2.69331 R17 3.78419 -0.03483 0.00000 0.08077 0.08077 3.86496 R18 2.69584 0.00001 0.00000 0.00071 0.00071 2.69655 R19 2.06594 -0.00001 0.00000 0.00469 0.00469 2.07063 A1 2.10072 0.00089 0.00000 0.00153 0.00140 2.10212 A2 2.10891 -0.00045 0.00000 0.01410 0.01416 2.12307 A3 2.07355 -0.00045 0.00000 -0.01562 -0.01556 2.05799 A4 2.11203 -0.00975 0.00000 0.01131 0.01131 2.12334 A5 2.10898 0.00502 0.00000 0.01060 0.01059 2.11956 A6 2.06191 0.00478 0.00000 -0.02208 -0.02209 2.03982 A7 2.06298 0.00619 0.00000 -0.01546 -0.01535 2.04763 A8 2.10928 0.03825 0.00000 -0.01517 -0.01531 2.09397 A9 2.10501 -0.04539 0.00000 0.03232 0.03223 2.13723 A10 2.08500 0.01627 0.00000 -0.01139 -0.01125 2.07374 A11 2.07723 -0.07758 0.00000 0.02220 0.02209 2.09932 A12 2.11146 0.06039 0.00000 -0.01197 -0.01204 2.09943 A13 2.10833 -0.01314 0.00000 0.01249 0.01249 2.12082 A14 2.07074 0.00655 0.00000 -0.02007 -0.02007 2.05068 A15 2.10404 0.00656 0.00000 0.00754 0.00753 2.11157 A16 2.09599 -0.00054 0.00000 0.00147 0.00134 2.09733 A17 2.07671 0.00025 0.00000 -0.01516 -0.01510 2.06161 A18 2.11046 0.00027 0.00000 0.01373 0.01379 2.12424 A19 2.10620 0.00000 0.00000 0.02458 0.01661 2.12281 A20 2.13481 0.00002 0.00000 0.05881 0.05085 2.18565 A21 1.98081 -0.00002 0.00000 -0.00791 -0.01597 1.96484 A22 1.97479 -0.00002 0.00000 -0.01540 -0.01539 1.95941 A23 2.17795 0.00001 0.00000 0.03684 0.03685 2.21481 A24 1.91224 0.00000 0.00000 -0.01589 -0.01588 1.89637 A25 2.03592 0.01063 0.00000 0.04340 0.04285 2.07877 A26 1.77270 -0.07356 0.00000 0.01852 0.01900 1.79170 A27 2.03244 0.01904 0.00000 0.01714 0.01647 2.04891 A28 1.76090 0.00364 0.00000 -0.06232 -0.06264 1.69826 A29 1.91173 -0.00763 0.00000 0.01270 0.00938 1.92111 A30 1.92118 0.04485 0.00000 -0.05155 -0.05176 1.86943 D1 -0.03279 -0.00360 0.00000 -0.00241 -0.00244 -0.03523 D2 3.13396 -0.00630 0.00000 0.00607 0.00606 3.14002 D3 3.11268 0.00034 0.00000 -0.00571 -0.00574 3.10694 D4 -0.00376 -0.00236 0.00000 0.00277 0.00276 -0.00100 D5 -0.01184 0.00226 0.00000 0.00118 0.00121 -0.01063 D6 3.13804 0.00341 0.00000 -0.00393 -0.00388 3.13416 D7 3.12596 -0.00160 0.00000 0.00448 0.00446 3.13041 D8 -0.00735 -0.00046 0.00000 -0.00063 -0.00063 -0.00798 D9 0.05237 -0.00092 0.00000 0.00172 0.00175 0.05412 D10 3.07798 -0.01335 0.00000 0.02032 0.02005 3.09803 D11 -3.11372 0.00172 0.00000 -0.00609 -0.00594 -3.11966 D12 -0.08811 -0.01072 0.00000 0.01251 0.01236 -0.07575 D13 -0.02847 0.00679 0.00000 -0.00017 -0.00017 -0.02865 D14 2.96695 0.00493 0.00000 -0.01010 -0.01015 2.95679 D15 -3.05438 0.01341 0.00000 -0.01545 -0.01557 -3.06995 D16 -0.05896 0.01155 0.00000 -0.02538 -0.02555 -0.08451 D17 -0.32003 0.00456 0.00000 0.06151 0.06096 -0.25907 D18 2.42827 0.00457 0.00000 0.29187 0.29229 2.72056 D19 2.70278 -0.00457 0.00000 0.07729 0.07687 2.77965 D20 -0.83210 -0.00457 0.00000 0.30765 0.30820 -0.52390 D21 -0.01475 -0.00867 0.00000 -0.00028 -0.00027 -0.01502 D22 3.13987 -0.00613 0.00000 0.00317 0.00320 -3.14012 D23 -3.00723 0.00514 0.00000 0.00692 0.00678 -3.00046 D24 0.14738 0.00768 0.00000 0.01037 0.01025 0.15763 D25 1.13106 0.00129 0.00000 -0.14570 -0.14618 0.98487 D26 -0.76392 0.03689 0.00000 -0.09974 -0.09968 -0.86361 D27 -2.85046 0.02243 0.00000 -0.05789 -0.05743 -2.90789 D28 -2.15900 -0.00465 0.00000 -0.15568 -0.15618 -2.31518 D29 2.22921 0.03095 0.00000 -0.10972 -0.10968 2.11953 D30 0.14267 0.01649 0.00000 -0.06787 -0.06743 0.07524 D31 0.03557 0.00391 0.00000 0.00027 0.00026 0.03583 D32 -3.11448 0.00274 0.00000 0.00534 0.00539 -3.10908 D33 -3.11930 0.00131 0.00000 -0.00345 -0.00353 -3.12283 D34 0.01384 0.00014 0.00000 0.00162 0.00160 0.01545 D35 -1.13648 -0.00480 0.00000 0.02070 0.02065 -1.11583 D36 3.04581 0.00770 0.00000 -0.01057 -0.00948 3.03633 D37 1.02735 -0.00290 0.00000 0.02611 0.02506 1.05241 D38 2.63104 -0.00480 0.00000 -0.00105 -0.00110 2.62994 D39 0.53014 0.00770 0.00000 -0.03232 -0.03123 0.49891 D40 -1.48832 -0.00290 0.00000 0.00435 0.00331 -1.48501 Item Value Threshold Converged? Maximum Force 0.077580 0.000450 NO RMS Force 0.018281 0.000300 NO Maximum Displacement 0.333732 0.001800 NO RMS Displacement 0.089022 0.001200 NO Predicted change in Energy= 9.436088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.019618 0.486434 -0.478326 2 6 0 -2.032504 1.351352 -0.159727 3 6 0 -0.775628 0.896420 0.448110 4 6 0 -0.605168 -0.521379 0.630692 5 6 0 -1.684104 -1.411162 0.243585 6 6 0 -2.846056 -0.935548 -0.266135 7 1 0 0.212428 2.778317 0.275319 8 1 0 -3.964623 0.827665 -0.899921 9 1 0 -2.145064 2.424049 -0.313858 10 6 0 0.214020 1.788583 0.708001 11 1 0 -1.532637 -2.480388 0.392519 12 1 0 -3.668728 -1.597806 -0.529732 13 1 0 1.130792 -0.674968 1.907371 14 8 0 1.633712 -0.549979 -1.688807 15 16 0 1.908455 -0.155885 -0.346978 16 6 0 0.645143 -1.042324 0.995154 17 1 0 0.786155 -2.125114 0.903996 18 1 0 0.983951 1.662783 1.448050 19 8 0 3.192765 -0.015795 0.258919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350550 0.000000 3 C 2.462085 1.468389 0.000000 4 C 2.841686 2.483782 1.439634 0.000000 5 C 2.430149 2.813455 2.488392 1.451092 0.000000 6 C 1.448165 2.429630 2.855333 2.448961 1.355048 7 H 4.033217 2.695406 2.132522 3.418004 4.598867 8 H 1.089594 2.134297 3.462890 3.930475 3.394219 9 H 2.132193 1.089543 2.188515 3.455285 3.902828 10 C 3.682307 2.447650 1.357535 2.452136 3.749257 11 H 3.430965 3.903470 3.461067 2.180514 1.090123 12 H 2.183585 3.392885 3.943015 3.448286 2.138128 13 H 4.926085 4.287809 2.869345 2.160337 3.351686 14 O 4.918628 4.403894 3.530355 3.223892 3.934931 15 S 4.971492 4.223504 2.990621 2.721714 3.851099 16 C 4.235412 3.772695 2.465071 1.402674 2.475133 17 H 4.818185 4.600235 3.431715 2.140664 2.654816 18 H 4.596008 3.432337 2.164095 2.822045 4.244807 19 O 6.276103 5.417360 4.076282 3.849432 5.072586 6 7 8 9 10 6 C 0.000000 7 H 4.841518 0.000000 8 H 2.182155 4.757520 0.000000 9 H 3.432282 2.455689 2.490523 0.000000 10 C 4.211163 1.080180 4.579284 2.648262 0.000000 11 H 2.132000 5.541929 4.304437 4.992748 4.623252 12 H 1.088513 5.904400 2.471337 4.306213 5.298618 13 H 4.539532 3.928379 6.008498 5.026828 2.889298 14 O 4.716034 4.117693 5.819073 5.001447 3.637182 15 S 4.818691 3.445766 5.980482 4.805015 2.786584 16 C 3.713585 3.911867 5.323355 4.638373 2.877909 17 H 3.997153 4.976750 5.877322 5.547080 3.960149 18 H 4.935454 1.793032 5.540648 3.670774 1.075310 19 O 6.130985 4.085307 7.299489 5.896891 3.511463 11 12 13 14 15 11 H 0.000000 12 H 2.488450 0.000000 13 H 3.556427 5.461364 0.000000 14 O 4.252548 5.527863 3.633325 0.000000 15 S 4.217972 5.763463 2.440552 1.425237 0.000000 16 C 2.678418 4.609048 1.096789 2.902295 2.045250 17 H 2.400964 4.709524 1.796791 3.149925 2.588891 18 H 4.961172 6.015853 2.386968 3.893376 2.717423 19 O 5.331181 7.085536 2.720962 2.551399 1.426951 16 17 18 19 16 C 0.000000 17 H 1.095733 0.000000 18 H 2.763604 3.831877 0.000000 19 O 2.843621 3.264525 3.018363 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.036597 0.337966 0.536637 2 6 0 2.088712 1.271626 0.304736 3 6 0 0.820953 0.935381 -0.355484 4 6 0 0.595202 -0.447149 -0.687438 5 6 0 1.633097 -1.416503 -0.389456 6 6 0 2.807890 -1.045484 0.174780 7 1 0 -0.091916 2.827981 0.008366 8 1 0 3.990127 0.593683 0.997728 9 1 0 2.242951 2.316638 0.571689 10 6 0 -0.128982 1.890054 -0.526151 11 1 0 1.440072 -2.457004 -0.651118 12 1 0 3.600259 -1.765204 0.372300 13 1 0 -1.131960 -0.393952 -1.984025 14 8 0 -1.667394 -0.626477 1.602100 15 16 0 -1.911767 -0.082678 0.307547 16 6 0 -0.671243 -0.874805 -1.112552 17 1 0 -0.856910 -1.954420 -1.136826 18 1 0 -0.895507 1.874582 -1.280135 19 8 0 -3.182880 0.173231 -0.288246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0493544 0.6686732 0.6085591 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5329511303 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\mea15\Year 3\Transition state labs\Exercise 3\XylenechelTS2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998209 -0.058385 0.001202 0.013015 Ang= -6.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.118070849907E-01 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 1.0003 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 -0.003172386 -0.004480189 -0.000848050 2 6 0.005584334 0.002250704 0.001029870 3 6 -0.013875764 0.001538142 -0.003639035 4 6 -0.002070711 -0.009836319 0.000823353 5 6 0.004136851 -0.000909572 -0.000617021 6 6 -0.002899329 0.002984993 -0.001523234 7 1 -0.001037192 0.002131338 0.002307172 8 1 -0.000057678 -0.000269298 -0.000116273 9 1 0.000254796 0.000110270 -0.000094505 10 6 0.014763538 0.001594771 -0.002697905 11 1 0.000256488 -0.000011364 0.000164319 12 1 -0.000226823 0.000153069 -0.000086912 13 1 0.002634279 0.002233925 -0.002158265 14 8 -0.000661378 -0.000344863 0.000022587 15 16 -0.002831338 0.009317671 -0.000163933 16 6 -0.004456552 -0.004567809 0.007089973 17 1 0.000727052 0.000157173 0.000684700 18 1 0.002927973 -0.001872492 -0.000990105 19 8 0.000003841 -0.000180149 0.000813264 ------------------------------------------------------------------- Cartesian Forces: Max 0.014763538 RMS 0.003913183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019904737 RMS 0.004784904 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.41145 -0.00143 0.00688 0.01042 0.01169 Eigenvalues --- 0.01303 0.01566 0.01963 0.02127 0.02370 Eigenvalues --- 0.02650 0.02816 0.02967 0.03373 0.04781 Eigenvalues --- 0.05163 0.05747 0.07263 0.08764 0.08995 Eigenvalues --- 0.09910 0.10329 0.10625 0.10956 0.11091 Eigenvalues --- 0.11159 0.14315 0.15236 0.15390 0.15566 Eigenvalues --- 0.16283 0.20911 0.22997 0.25489 0.26299 Eigenvalues --- 0.26502 0.26582 0.27393 0.27882 0.28030 Eigenvalues --- 0.28119 0.33550 0.39251 0.44396 0.47777 Eigenvalues --- 0.49431 0.51258 0.54369 0.58528 0.63698 Eigenvalues --- 0.69878 Eigenvectors required to have negative eigenvalues: A26 A11 D26 A30 A12 1 0.38752 0.35634 -0.31886 -0.31378 -0.27882 D29 R17 A9 R7 D27 1 -0.25599 0.21949 0.21088 -0.19320 -0.16494 RFO step: Lambda0=3.457903139D-03 Lambda=-1.50314402D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.07536800 RMS(Int)= 0.00541196 Iteration 2 RMS(Cart)= 0.00667757 RMS(Int)= 0.00131605 Iteration 3 RMS(Cart)= 0.00002182 RMS(Int)= 0.00131600 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00131600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55217 0.00613 0.00000 -0.00009 -0.00017 2.55200 R2 2.73664 0.00083 0.00000 0.00583 0.00572 2.74236 R3 2.05903 0.00001 0.00000 -0.00038 -0.00038 2.05865 R4 2.77485 -0.00323 0.00000 0.00045 0.00047 2.77532 R5 2.05894 0.00010 0.00000 0.00076 0.00076 2.05969 R6 2.72051 0.00015 0.00000 0.03160 0.03171 2.75222 R7 2.56537 0.01309 0.00000 0.00581 0.00581 2.57118 R8 2.74217 -0.00225 0.00000 0.01158 0.01166 2.75383 R9 2.65067 -0.00491 0.00000 -0.04032 -0.04032 2.61035 R10 2.56067 0.00473 0.00000 -0.00328 -0.00331 2.55736 R11 2.06003 0.00007 0.00000 0.00121 0.00121 2.06125 R12 2.05699 0.00010 0.00000 0.00164 0.00164 2.05863 R13 2.04124 0.00103 0.00000 0.00514 0.00514 2.04638 R14 2.03204 0.00163 0.00000 0.01239 0.01239 2.04443 R15 2.07263 0.00012 0.00000 -0.01227 -0.01227 2.06036 R16 2.69331 0.00020 0.00000 0.00274 0.00274 2.69605 R17 3.86496 0.00121 0.00000 0.24503 0.24503 4.10999 R18 2.69655 0.00033 0.00000 0.00226 0.00226 2.69880 R19 2.07063 -0.00012 0.00000 -0.01481 -0.01481 2.05582 A1 2.10212 0.00082 0.00000 -0.00153 -0.00164 2.10048 A2 2.12307 -0.00012 0.00000 0.00474 0.00477 2.12784 A3 2.05799 -0.00069 0.00000 -0.00322 -0.00318 2.05482 A4 2.12334 -0.00275 0.00000 0.00004 0.00006 2.12340 A5 2.11956 0.00165 0.00000 0.00178 0.00176 2.12132 A6 2.03982 0.00112 0.00000 -0.00158 -0.00161 2.03821 A7 2.04763 0.00140 0.00000 0.00782 0.00780 2.05543 A8 2.09397 0.01051 0.00000 -0.00305 -0.00341 2.09056 A9 2.13723 -0.01210 0.00000 -0.00836 -0.00871 2.12852 A10 2.07374 0.00354 0.00000 -0.01824 -0.01854 2.05520 A11 2.09932 -0.01990 0.00000 -0.00260 -0.00342 2.09590 A12 2.09943 0.01612 0.00000 0.01144 0.01049 2.10992 A13 2.12082 -0.00364 0.00000 0.00709 0.00723 2.12805 A14 2.05068 0.00151 0.00000 -0.01014 -0.01022 2.04045 A15 2.11157 0.00212 0.00000 0.00295 0.00287 2.11444 A16 2.09733 0.00063 0.00000 0.00490 0.00485 2.10217 A17 2.06161 -0.00059 0.00000 -0.00641 -0.00639 2.05522 A18 2.12424 -0.00004 0.00000 0.00151 0.00153 2.12578 A19 2.12281 0.00106 0.00000 0.00895 0.00892 2.13173 A20 2.18565 -0.00081 0.00000 -0.00081 -0.00085 2.18481 A21 1.96484 -0.00025 0.00000 -0.00618 -0.00621 1.95863 A22 1.95941 -0.00093 0.00000 -0.01621 -0.01639 1.94301 A23 2.21481 0.00130 0.00000 0.02396 0.02371 2.23851 A24 1.89637 -0.00106 0.00000 -0.02340 -0.02359 1.87278 A25 2.07877 0.00301 0.00000 0.05393 0.04534 2.12412 A26 1.79170 -0.01868 0.00000 -0.07213 -0.07074 1.72096 A27 2.04891 0.00506 0.00000 0.03303 0.02957 2.07848 A28 1.69826 -0.00024 0.00000 -0.11008 -0.10831 1.58995 A29 1.92111 -0.00165 0.00000 0.03317 0.02895 1.95006 A30 1.86943 0.01083 0.00000 0.01161 0.01262 1.88205 D1 -0.03523 -0.00082 0.00000 -0.00684 -0.00690 -0.04213 D2 3.14002 -0.00173 0.00000 -0.01560 -0.01566 3.12436 D3 3.10694 0.00027 0.00000 0.00274 0.00276 3.10970 D4 -0.00100 -0.00065 0.00000 -0.00602 -0.00600 -0.00700 D5 -0.01063 0.00063 0.00000 0.00661 0.00663 -0.00399 D6 3.13416 0.00085 0.00000 0.00922 0.00931 -3.13971 D7 3.13041 -0.00041 0.00000 -0.00262 -0.00263 3.12778 D8 -0.00798 -0.00019 0.00000 -0.00001 0.00005 -0.00793 D9 0.05412 -0.00056 0.00000 -0.00905 -0.00899 0.04513 D10 3.09803 -0.00342 0.00000 -0.04965 -0.04970 3.04833 D11 -3.11966 0.00033 0.00000 -0.00061 -0.00057 -3.12023 D12 -0.07575 -0.00253 0.00000 -0.04120 -0.04128 -0.11703 D13 -0.02865 0.00200 0.00000 0.02490 0.02462 -0.00403 D14 2.95679 0.00175 0.00000 -0.04228 -0.04185 2.91495 D15 -3.06995 0.00355 0.00000 0.06622 0.06592 -3.00403 D16 -0.08451 0.00330 0.00000 -0.00096 -0.00054 -0.08505 D17 -0.25907 0.00373 0.00000 0.14900 0.14885 -0.11022 D18 2.72056 0.00375 0.00000 0.16443 0.16429 2.88485 D19 2.77965 0.00159 0.00000 0.10720 0.10735 2.88700 D20 -0.52390 0.00161 0.00000 0.12264 0.12279 -0.40112 D21 -0.01502 -0.00233 0.00000 -0.02617 -0.02595 -0.04098 D22 -3.14012 -0.00163 0.00000 -0.01943 -0.01925 3.12382 D23 -3.00046 0.00123 0.00000 0.04230 0.04238 -2.95808 D24 0.15763 0.00193 0.00000 0.04905 0.04909 0.20672 D25 0.98487 -0.00288 0.00000 -0.13849 -0.14039 0.84449 D26 -0.86361 0.00824 0.00000 0.01991 0.02082 -0.84279 D27 -2.90789 0.00522 0.00000 0.03871 0.04025 -2.86764 D28 -2.31518 -0.00433 0.00000 -0.20935 -0.21161 -2.52679 D29 2.11953 0.00678 0.00000 -0.05096 -0.05041 2.06911 D30 0.07524 0.00377 0.00000 -0.03215 -0.03098 0.04426 D31 0.03583 0.00093 0.00000 0.01023 0.01040 0.04622 D32 -3.10908 0.00070 0.00000 0.00752 0.00760 -3.10149 D33 -3.12283 0.00020 0.00000 0.00314 0.00329 -3.11954 D34 0.01545 -0.00003 0.00000 0.00042 0.00049 0.01593 D35 -1.11583 -0.00133 0.00000 0.00170 0.00436 -1.11147 D36 3.03633 0.00100 0.00000 0.00332 0.00069 3.03702 D37 1.05241 -0.00010 0.00000 0.00744 0.00757 1.05998 D38 2.62994 -0.00102 0.00000 0.01079 0.01335 2.64329 D39 0.49891 0.00131 0.00000 0.01242 0.00967 0.50858 D40 -1.48501 0.00021 0.00000 0.01653 0.01656 -1.46845 Item Value Threshold Converged? Maximum Force 0.019905 0.000450 NO RMS Force 0.004785 0.000300 NO Maximum Displacement 0.269446 0.001800 NO RMS Displacement 0.078478 0.001200 NO Predicted change in Energy=-6.389102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983705 0.484125 -0.519954 2 6 0 -2.000490 1.340845 -0.169157 3 6 0 -0.775692 0.877996 0.496077 4 6 0 -0.623694 -0.553311 0.718337 5 6 0 -1.699786 -1.427737 0.269984 6 6 0 -2.830502 -0.940839 -0.291997 7 1 0 0.217898 2.771735 0.361566 8 1 0 -3.906405 0.826466 -0.987076 9 1 0 -2.088307 2.412777 -0.345862 10 6 0 0.236618 1.755272 0.734558 11 1 0 -1.564033 -2.498444 0.427857 12 1 0 -3.649116 -1.593632 -0.592798 13 1 0 1.189203 -0.632404 1.896005 14 8 0 1.491127 -0.491746 -1.722632 15 16 0 1.836926 -0.076776 -0.402155 16 6 0 0.602797 -1.070296 1.087843 17 1 0 0.773145 -2.141265 1.001140 18 1 0 1.068186 1.580413 1.404151 19 8 0 3.139119 0.082074 0.162343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350458 0.000000 3 C 2.462270 1.468637 0.000000 4 C 2.859945 2.504204 1.456415 0.000000 5 C 2.434680 2.819275 2.494288 1.457262 0.000000 6 C 1.451192 2.431068 2.855078 2.457835 1.353297 7 H 4.032430 2.692649 2.142793 3.448405 4.617517 8 H 1.089392 2.136840 3.464644 3.948216 3.395703 9 H 2.133481 1.089943 2.188007 3.474952 3.908934 10 C 3.682403 2.448082 1.360609 2.463728 3.754601 11 H 3.436500 3.909867 3.467922 2.179944 1.090764 12 H 2.182924 3.392432 3.943496 3.457531 2.138178 13 H 4.949410 4.281676 2.846387 2.163274 3.409216 14 O 4.735281 4.238286 3.455045 3.230262 3.876664 15 S 4.854581 4.097523 2.923044 2.745403 3.845152 16 C 4.226610 3.764407 2.458915 1.381336 2.469524 17 H 4.829112 4.603014 3.430732 2.133714 2.675649 18 H 4.617558 3.456800 2.172067 2.808127 4.242283 19 O 6.173828 5.301885 4.008818 3.856373 5.070120 6 7 8 9 10 6 C 0.000000 7 H 4.847999 0.000000 8 H 2.182675 4.755290 0.000000 9 H 3.435185 2.438829 2.496601 0.000000 10 C 4.210707 1.082900 4.581631 2.646677 0.000000 11 H 2.132667 5.563673 4.306247 4.999360 4.629309 12 H 1.089380 5.909403 2.465467 4.306788 5.298676 13 H 4.586995 3.858251 6.033712 5.004116 2.820882 14 O 4.574373 4.076188 5.604648 4.810832 3.558184 15 S 4.748013 3.364303 5.843271 4.648494 2.685051 16 C 3.702468 3.928973 5.313746 4.629185 2.871016 17 H 4.012418 4.985472 5.887157 5.544513 3.942326 18 H 4.943016 1.797003 5.570723 3.703893 1.081867 19 O 6.073645 3.975865 7.177374 5.745993 3.398755 11 12 13 14 15 11 H 0.000000 12 H 2.491585 0.000000 13 H 3.635639 5.525164 0.000000 14 O 4.240925 5.377061 3.633934 0.000000 15 S 4.256749 5.695073 2.451491 1.426687 0.000000 16 C 2.677749 4.601870 1.090297 3.003768 2.174914 17 H 2.432823 4.732540 1.802928 3.264253 2.713482 18 H 4.951646 6.026219 2.270050 3.774851 2.569043 19 O 5.371146 7.032665 2.705224 2.568711 1.428146 16 17 18 19 16 C 0.000000 17 H 1.087893 0.000000 18 H 2.709778 3.755045 0.000000 19 O 2.935547 3.353305 2.841808 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 2.958450 0.428294 0.572863 2 6 0 1.988792 1.317451 0.268068 3 6 0 0.769269 0.914264 -0.444040 4 6 0 0.606555 -0.496809 -0.765818 5 6 0 1.667496 -1.411289 -0.363642 6 6 0 2.794677 -0.976050 0.245819 7 1 0 -0.207662 2.804921 -0.193867 8 1 0 3.877606 0.728028 1.074945 9 1 0 2.084490 2.373808 0.518922 10 6 0 -0.230900 1.816569 -0.635785 11 1 0 1.523610 -2.467196 -0.596284 12 1 0 3.602467 -1.656592 0.512440 13 1 0 -1.189847 -0.475860 -1.970913 14 8 0 -1.542564 -0.579484 1.644378 15 16 0 -1.865215 -0.071606 0.350781 16 6 0 -0.619456 -0.974185 -1.186648 17 1 0 -0.801463 -2.046690 -1.175804 18 1 0 -1.054385 1.696769 -1.327129 19 8 0 -3.157519 0.139365 -0.219342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9920306 0.6846676 0.6302473 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1549671265 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\mea15\Year 3\Transition state labs\Exercise 3\XylenechelTS2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999698 0.021664 -0.003460 -0.011055 Ang= 2.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.689640380398E-02 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000783014 -0.002011962 -0.000520004 2 6 0.001655030 0.000530056 0.002512175 3 6 -0.002828459 0.006970694 -0.001173369 4 6 -0.000247337 -0.003144748 -0.006064037 5 6 0.000789765 -0.001718073 0.001060562 6 6 -0.000836288 0.001289397 -0.000338948 7 1 -0.000493016 -0.000082444 0.001080906 8 1 0.000103816 -0.000008926 -0.000176556 9 1 -0.000010822 -0.000009329 0.000123235 10 6 0.004037982 -0.002597778 -0.000822628 11 1 -0.000038642 0.000007512 -0.000009341 12 1 0.000139351 -0.000032354 -0.000186926 13 1 0.002471194 0.001339617 -0.001501154 14 8 -0.000047608 0.000326346 0.001837906 15 16 0.004721010 0.004682782 -0.007443681 16 6 -0.007757581 -0.004810890 0.010553477 17 1 0.001440211 -0.000930387 0.000845374 18 1 -0.000630988 0.000481653 0.000113992 19 8 -0.001684604 -0.000281165 0.000109018 ------------------------------------------------------------------- Cartesian Forces: Max 0.010553477 RMS 0.002861072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007621471 RMS 0.001603742 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.40825 0.00678 0.00864 0.01062 0.01165 Eigenvalues --- 0.01305 0.01656 0.02021 0.02216 0.02533 Eigenvalues --- 0.02650 0.02816 0.02978 0.03410 0.04775 Eigenvalues --- 0.05369 0.05937 0.07243 0.08735 0.09007 Eigenvalues --- 0.09914 0.10349 0.10650 0.10957 0.11092 Eigenvalues --- 0.11159 0.14275 0.15249 0.15389 0.15577 Eigenvalues --- 0.16299 0.20867 0.22938 0.25488 0.26299 Eigenvalues --- 0.26499 0.26582 0.27392 0.27883 0.28035 Eigenvalues --- 0.28119 0.33552 0.39209 0.44405 0.47772 Eigenvalues --- 0.49431 0.51292 0.54455 0.58525 0.63704 Eigenvalues --- 0.69895 Eigenvectors required to have negative eigenvalues: A26 A11 A30 D26 A12 1 0.37440 0.35257 -0.31496 -0.31374 -0.27170 D29 R17 A9 R7 D20 1 -0.26336 0.24844 0.20970 -0.19050 0.17531 RFO step: Lambda0=7.470319910D-05 Lambda=-5.73213467D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.06130679 RMS(Int)= 0.00555625 Iteration 2 RMS(Cart)= 0.00739999 RMS(Int)= 0.00144253 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00144252 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00144252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55200 0.00236 0.00000 0.00034 0.00034 2.55233 R2 2.74236 0.00025 0.00000 0.00318 0.00318 2.74554 R3 2.05865 -0.00002 0.00000 0.00017 0.00017 2.05882 R4 2.77532 -0.00199 0.00000 -0.00498 -0.00499 2.77033 R5 2.05969 -0.00003 0.00000 0.00042 0.00042 2.06011 R6 2.75222 0.00268 0.00000 0.01391 0.01392 2.76614 R7 2.57118 0.00082 0.00000 0.00078 0.00078 2.57196 R8 2.75383 -0.00033 0.00000 0.00895 0.00896 2.76279 R9 2.61035 0.00029 0.00000 -0.02527 -0.02527 2.58508 R10 2.55736 0.00111 0.00000 -0.00358 -0.00357 2.55379 R11 2.06125 -0.00001 0.00000 -0.00064 -0.00064 2.06060 R12 2.05863 -0.00003 0.00000 0.00093 0.00093 2.05956 R13 2.04638 -0.00044 0.00000 0.00291 0.00291 2.04929 R14 2.04443 -0.00049 0.00000 0.00397 0.00397 2.04841 R15 2.06036 0.00075 0.00000 -0.00961 -0.00961 2.05075 R16 2.69605 -0.00178 0.00000 -0.00335 -0.00335 2.69270 R17 4.10999 0.00762 0.00000 0.25034 0.25034 4.36033 R18 2.69880 -0.00152 0.00000 -0.00319 -0.00319 2.69561 R19 2.05582 0.00107 0.00000 -0.01369 -0.01369 2.04213 A1 2.10048 0.00090 0.00000 0.00342 0.00338 2.10386 A2 2.12784 -0.00047 0.00000 -0.00077 -0.00076 2.12709 A3 2.05482 -0.00043 0.00000 -0.00264 -0.00262 2.05220 A4 2.12340 -0.00071 0.00000 -0.00048 -0.00053 2.12288 A5 2.12132 0.00040 0.00000 0.00027 0.00028 2.12160 A6 2.03821 0.00032 0.00000 0.00038 0.00039 2.03860 A7 2.05543 -0.00053 0.00000 -0.00091 -0.00094 2.05449 A8 2.09056 0.00425 0.00000 0.01656 0.01656 2.10712 A9 2.12852 -0.00370 0.00000 -0.01656 -0.01654 2.11197 A10 2.05520 0.00182 0.00000 0.00067 0.00062 2.05582 A11 2.09590 -0.00491 0.00000 0.00574 0.00571 2.10160 A12 2.10992 0.00323 0.00000 -0.00288 -0.00293 2.10699 A13 2.12805 -0.00179 0.00000 -0.00449 -0.00449 2.12356 A14 2.04045 0.00094 0.00000 -0.00158 -0.00157 2.03888 A15 2.11444 0.00086 0.00000 0.00609 0.00609 2.12053 A16 2.10217 0.00034 0.00000 0.00274 0.00272 2.10490 A17 2.05522 -0.00013 0.00000 -0.00325 -0.00325 2.05197 A18 2.12578 -0.00021 0.00000 0.00053 0.00053 2.12631 A19 2.13173 -0.00017 0.00000 -0.00355 -0.00389 2.12784 A20 2.18481 0.00019 0.00000 0.00601 0.00568 2.19049 A21 1.95863 -0.00018 0.00000 -0.00820 -0.00853 1.95009 A22 1.94301 -0.00059 0.00000 -0.00826 -0.00834 1.93467 A23 2.23851 0.00116 0.00000 0.01999 0.01988 2.25839 A24 1.87278 -0.00115 0.00000 -0.02155 -0.02163 1.85115 A25 2.12412 0.00073 0.00000 0.03023 0.01993 2.14405 A26 1.72096 -0.00538 0.00000 -0.08950 -0.08795 1.63301 A27 2.07848 0.00219 0.00000 0.03658 0.03350 2.11198 A28 1.58995 0.00008 0.00000 -0.10894 -0.10779 1.48215 A29 1.95006 -0.00098 0.00000 0.02357 0.02053 1.97059 A30 1.88205 0.00193 0.00000 0.03134 0.03225 1.91430 D1 -0.04213 0.00030 0.00000 0.01309 0.01311 -0.02902 D2 3.12436 -0.00005 0.00000 0.00446 0.00446 3.12882 D3 3.10970 0.00033 0.00000 0.01234 0.01237 3.12207 D4 -0.00700 -0.00002 0.00000 0.00371 0.00372 -0.00328 D5 -0.00399 -0.00001 0.00000 0.00325 0.00328 -0.00071 D6 -3.13971 0.00002 0.00000 0.00181 0.00184 -3.13787 D7 3.12778 -0.00004 0.00000 0.00398 0.00400 3.13179 D8 -0.00793 -0.00001 0.00000 0.00254 0.00256 -0.00537 D9 0.04513 -0.00045 0.00000 -0.02095 -0.02092 0.02421 D10 3.04833 -0.00053 0.00000 -0.02949 -0.02953 3.01880 D11 -3.12023 -0.00011 0.00000 -0.01271 -0.01266 -3.13289 D12 -0.11703 -0.00019 0.00000 -0.02125 -0.02127 -0.13830 D13 -0.00403 0.00024 0.00000 0.01247 0.01248 0.00845 D14 2.91495 0.00137 0.00000 0.02958 0.02964 2.94458 D15 -3.00403 -0.00035 0.00000 0.01839 0.01832 -2.98571 D16 -0.08505 0.00078 0.00000 0.03550 0.03548 -0.04957 D17 -0.11022 0.00084 0.00000 0.05103 0.05102 -0.05920 D18 2.88485 -0.00060 0.00000 -0.00176 -0.00172 2.88313 D19 2.88700 0.00105 0.00000 0.04355 0.04351 2.93051 D20 -0.40112 -0.00039 0.00000 -0.00924 -0.00923 -0.41034 D21 -0.04098 0.00008 0.00000 0.00325 0.00323 -0.03775 D22 3.12382 -0.00007 0.00000 0.00218 0.00218 3.12599 D23 -2.95808 0.00003 0.00000 -0.01516 -0.01514 -2.97322 D24 0.20672 -0.00011 0.00000 -0.01623 -0.01619 0.19052 D25 0.84449 -0.00331 0.00000 -0.16253 -0.16351 0.68098 D26 -0.84279 -0.00012 0.00000 0.01829 0.01838 -0.82441 D27 -2.86764 0.00028 0.00000 0.02580 0.02667 -2.84097 D28 -2.52679 -0.00238 0.00000 -0.14437 -0.14534 -2.67214 D29 2.06911 0.00081 0.00000 0.03644 0.03654 2.10566 D30 0.04426 0.00121 0.00000 0.04395 0.04484 0.08910 D31 0.04622 -0.00023 0.00000 -0.01158 -0.01156 0.03467 D32 -3.10149 -0.00027 0.00000 -0.01010 -0.01007 -3.11155 D33 -3.11954 -0.00008 0.00000 -0.01058 -0.01057 -3.13011 D34 0.01593 -0.00012 0.00000 -0.00909 -0.00908 0.00685 D35 -1.11147 -0.00027 0.00000 0.01191 0.01541 -1.09605 D36 3.03702 -0.00039 0.00000 0.01254 0.00885 3.04587 D37 1.05998 0.00032 0.00000 0.02155 0.02182 1.08180 D38 2.64329 -0.00011 0.00000 0.01446 0.01791 2.66120 D39 0.50858 -0.00023 0.00000 0.01509 0.01135 0.51993 D40 -1.46845 0.00047 0.00000 0.02410 0.02431 -1.44414 Item Value Threshold Converged? Maximum Force 0.007621 0.000450 NO RMS Force 0.001604 0.000300 NO Maximum Displacement 0.212060 0.001800 NO RMS Displacement 0.064514 0.001200 NO Predicted change in Energy=-2.992577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955019 0.478428 -0.543619 2 6 0 -1.970270 1.328611 -0.180749 3 6 0 -0.759207 0.857622 0.497955 4 6 0 -0.633070 -0.579467 0.745973 5 6 0 -1.717722 -1.447557 0.290554 6 6 0 -2.825397 -0.948174 -0.301028 7 1 0 0.277660 2.728108 0.374696 8 1 0 -3.864550 0.826470 -1.032079 9 1 0 -2.045007 2.400419 -0.365419 10 6 0 0.282331 1.702933 0.728247 11 1 0 -1.600524 -2.516706 0.470024 12 1 0 -3.647583 -1.590247 -0.616588 13 1 0 1.207388 -0.609958 1.873411 14 8 0 1.398588 -0.379529 -1.747028 15 16 0 1.781609 0.022878 -0.434873 16 6 0 0.558162 -1.108644 1.161020 17 1 0 0.753000 -2.168854 1.084886 18 1 0 1.106177 1.516404 1.407566 19 8 0 3.086724 0.192519 0.115283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350636 0.000000 3 C 2.459726 1.465996 0.000000 4 C 2.858957 2.507525 1.463778 0.000000 5 C 2.436425 2.827193 2.505118 1.462005 0.000000 6 C 1.452875 2.435048 2.858043 2.457327 1.351405 7 H 4.044079 2.705605 2.142196 3.450699 4.628694 8 H 1.089483 2.136634 3.461954 3.947226 3.395501 9 H 2.133993 1.090165 2.186074 3.479724 3.917185 10 C 3.687477 2.457764 1.361024 2.459191 3.757310 11 H 3.439907 3.917485 3.477741 2.182891 1.090424 12 H 2.182747 3.394564 3.946768 3.459123 2.137201 13 H 4.934799 4.251486 2.813035 2.158548 3.429764 14 O 4.597628 4.089031 3.350607 3.222214 3.873476 15 S 4.759727 3.980718 2.832439 2.754612 3.864420 16 C 4.215096 3.759459 2.457910 1.367965 2.460127 17 H 4.838340 4.609805 3.433776 2.135932 2.693641 18 H 4.623617 3.467353 2.177394 2.802741 4.243488 19 O 6.084288 5.191487 3.921733 3.851052 5.079693 6 7 8 9 10 6 C 0.000000 7 H 4.858046 0.000000 8 H 2.182576 4.770026 0.000000 9 H 3.438928 2.459661 2.496495 0.000000 10 C 4.212570 1.084437 4.589505 2.664413 0.000000 11 H 2.134275 5.571780 4.308011 5.007360 4.627869 12 H 1.089874 5.919321 2.461753 4.307754 5.300739 13 H 4.594119 3.775344 6.019115 4.965159 2.741640 14 O 4.500702 3.926270 5.446670 4.636303 3.421938 15 S 4.710133 3.199303 5.734242 4.505610 2.534416 16 C 3.689419 3.926532 5.302333 4.628178 2.858031 17 H 4.026877 4.970971 5.897057 5.550719 3.916561 18 H 4.944766 1.794851 5.579965 3.722220 1.083969 19 O 6.035534 3.793067 7.073793 5.607189 3.243716 11 12 13 14 15 11 H 0.000000 12 H 2.495897 0.000000 13 H 3.672812 5.543627 0.000000 14 O 4.298548 5.311080 3.632799 0.000000 15 S 4.325176 5.666684 2.461379 1.424916 0.000000 16 C 2.668340 4.591309 1.085211 3.113626 2.307388 17 H 2.457261 4.753412 1.805103 3.411481 2.858565 18 H 4.946837 6.028823 2.179144 3.692090 2.466052 19 O 5.425499 7.004625 2.695716 2.577837 1.426456 16 17 18 19 16 C 0.000000 17 H 1.080649 0.000000 18 H 2.692951 3.716179 0.000000 19 O 3.029887 3.458682 2.710209 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 2.890608 0.567762 0.548096 2 6 0 1.886156 1.377946 0.149480 3 6 0 0.700937 0.853283 -0.535449 4 6 0 0.622763 -0.592635 -0.749591 5 6 0 1.726147 -1.415364 -0.256518 6 6 0 2.808545 -0.867653 0.339067 7 1 0 -0.394496 2.693197 -0.474248 8 1 0 3.781240 0.955601 1.041381 9 1 0 1.925138 2.455732 0.308594 10 6 0 -0.362214 1.660066 -0.802276 11 1 0 1.644566 -2.491683 -0.411138 12 1 0 3.644909 -1.476075 0.682786 13 1 0 -1.197873 -0.707564 -1.903456 14 8 0 -1.453161 -0.395098 1.706866 15 16 0 -1.827555 -0.036814 0.379520 16 6 0 -0.545018 -1.168408 -1.169232 17 1 0 -0.708501 -2.231977 -1.069744 18 1 0 -1.169141 1.431623 -1.489061 19 8 0 -3.128403 0.078872 -0.194229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9735592 0.6973604 0.6487458 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0622435904 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\mea15\Year 3\Transition state labs\Exercise 3\XylenechelTS2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998542 0.052099 -0.002640 -0.013883 Ang= 6.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.428537579103E-02 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304973 -0.001214736 -0.000363234 2 6 0.000812359 0.000599044 0.001530188 3 6 -0.001071727 0.004602870 0.001052559 4 6 -0.002159135 -0.003368431 -0.005464441 5 6 0.000410114 -0.000330952 0.000979339 6 6 -0.001046167 0.000868967 -0.000469689 7 1 -0.000040254 -0.000623780 0.000068091 8 1 0.000045670 0.000050212 -0.000038001 9 1 -0.000046559 -0.000066170 0.000137740 10 6 -0.000869276 0.001423167 0.000529482 11 1 -0.000068668 0.000026544 -0.000153389 12 1 0.000201216 0.000007165 -0.000073575 13 1 0.002612405 -0.000088931 0.000431306 14 8 0.000241689 0.000877431 0.001512922 15 16 0.007659586 -0.000234031 -0.010093280 16 6 -0.004297058 -0.001374030 0.007337779 17 1 0.000738752 -0.002460078 0.001605961 18 1 -0.001462811 0.001186908 0.001613862 19 8 -0.001355163 0.000118832 -0.000143622 ------------------------------------------------------------------- Cartesian Forces: Max 0.010093280 RMS 0.002454403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009878635 RMS 0.002354442 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.40866 0.00590 0.00917 0.01156 0.01297 Eigenvalues --- 0.01502 0.01654 0.02081 0.02213 0.02622 Eigenvalues --- 0.02810 0.02876 0.02990 0.03448 0.04722 Eigenvalues --- 0.05486 0.06238 0.07259 0.08668 0.09035 Eigenvalues --- 0.09915 0.10352 0.10652 0.10957 0.11093 Eigenvalues --- 0.11159 0.14247 0.15249 0.15392 0.15589 Eigenvalues --- 0.16298 0.20740 0.22859 0.25483 0.26299 Eigenvalues --- 0.26493 0.26582 0.27387 0.27883 0.28025 Eigenvalues --- 0.28119 0.33595 0.39186 0.44422 0.47761 Eigenvalues --- 0.49431 0.51291 0.54538 0.58527 0.63730 Eigenvalues --- 0.69904 Eigenvectors required to have negative eigenvalues: A11 A26 R17 A30 D26 1 0.35305 0.34306 0.31845 -0.30457 -0.30388 A12 D29 A9 R7 D20 1 -0.27228 -0.24840 0.20364 -0.18823 0.17028 RFO step: Lambda0=7.494445924D-04 Lambda=-1.76052392D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04668186 RMS(Int)= 0.00145483 Iteration 2 RMS(Cart)= 0.00175410 RMS(Int)= 0.00035106 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00035103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55233 0.00067 0.00000 0.00880 0.00879 2.56112 R2 2.74554 -0.00093 0.00000 -0.00899 -0.00902 2.73652 R3 2.05882 -0.00001 0.00000 0.00019 0.00019 2.05902 R4 2.77033 -0.00067 0.00000 -0.01577 -0.01576 2.75457 R5 2.06011 -0.00009 0.00000 -0.00065 -0.00065 2.05946 R6 2.76614 0.00627 0.00000 0.00109 0.00112 2.76726 R7 2.57196 -0.00021 0.00000 0.01931 0.01931 2.59127 R8 2.76279 0.00028 0.00000 -0.00977 -0.00976 2.75303 R9 2.58508 0.00630 0.00000 0.00943 0.00943 2.59451 R10 2.55379 0.00066 0.00000 0.00774 0.00773 2.56152 R11 2.06060 -0.00006 0.00000 -0.00110 -0.00110 2.05951 R12 2.05956 -0.00013 0.00000 -0.00058 -0.00058 2.05898 R13 2.04929 -0.00061 0.00000 -0.00149 -0.00149 2.04780 R14 2.04841 -0.00030 0.00000 -0.00031 -0.00031 2.04810 R15 2.05075 0.00181 0.00000 0.00562 0.00562 2.05637 R16 2.69270 -0.00171 0.00000 -0.00604 -0.00604 2.68667 R17 4.36033 0.00988 0.00000 0.08527 0.08527 4.44560 R18 2.69561 -0.00128 0.00000 -0.00438 -0.00438 2.69123 R19 2.04213 0.00243 0.00000 0.00214 0.00214 2.04427 A1 2.10386 0.00041 0.00000 0.00250 0.00247 2.10633 A2 2.12709 -0.00027 0.00000 -0.00475 -0.00474 2.12235 A3 2.05220 -0.00014 0.00000 0.00228 0.00229 2.05449 A4 2.12288 0.00084 0.00000 -0.00400 -0.00399 2.11888 A5 2.12160 -0.00043 0.00000 -0.00149 -0.00150 2.12010 A6 2.03860 -0.00042 0.00000 0.00553 0.00553 2.04412 A7 2.05449 -0.00101 0.00000 0.00238 0.00235 2.05683 A8 2.10712 -0.00251 0.00000 0.01335 0.01321 2.12033 A9 2.11197 0.00372 0.00000 -0.01876 -0.01882 2.09316 A10 2.05582 -0.00104 0.00000 0.00476 0.00476 2.06059 A11 2.10160 0.00576 0.00000 -0.01892 -0.01904 2.08257 A12 2.10699 -0.00441 0.00000 0.01748 0.01746 2.12445 A13 2.12356 0.00068 0.00000 -0.00604 -0.00604 2.11752 A14 2.03888 -0.00021 0.00000 0.00580 0.00579 2.04467 A15 2.12053 -0.00046 0.00000 0.00036 0.00035 2.12089 A16 2.10490 0.00018 0.00000 0.00084 0.00081 2.10571 A17 2.05197 -0.00001 0.00000 0.00288 0.00289 2.05487 A18 2.12631 -0.00016 0.00000 -0.00372 -0.00371 2.12259 A19 2.12784 -0.00029 0.00000 -0.00949 -0.01095 2.11690 A20 2.19049 0.00008 0.00000 -0.00464 -0.00610 2.18439 A21 1.95009 -0.00009 0.00000 -0.00192 -0.00344 1.94665 A22 1.93467 0.00055 0.00000 0.01802 0.01793 1.95260 A23 2.25839 0.00029 0.00000 0.00259 0.00247 2.26086 A24 1.85115 -0.00037 0.00000 -0.00404 -0.00413 1.84702 A25 2.14405 0.00141 0.00000 0.00595 0.00481 2.14886 A26 1.63301 0.00655 0.00000 -0.03444 -0.03430 1.59872 A27 2.11198 -0.00118 0.00000 0.02597 0.02595 2.13793 A28 1.48215 0.00060 0.00000 -0.03977 -0.03948 1.44267 A29 1.97059 -0.00088 0.00000 -0.02216 -0.02159 1.94900 A30 1.91430 -0.00559 0.00000 0.04672 0.04669 1.96099 D1 -0.02902 0.00077 0.00000 0.00866 0.00864 -0.02037 D2 3.12882 0.00117 0.00000 0.00588 0.00581 3.13463 D3 3.12207 0.00002 0.00000 0.00575 0.00578 3.12785 D4 -0.00328 0.00042 0.00000 0.00298 0.00294 -0.00034 D5 -0.00071 -0.00049 0.00000 0.00247 0.00251 0.00180 D6 -3.13787 -0.00057 0.00000 0.00411 0.00412 -3.13375 D7 3.13179 0.00022 0.00000 0.00521 0.00523 3.13701 D8 -0.00537 0.00014 0.00000 0.00686 0.00684 0.00147 D9 0.02421 0.00018 0.00000 -0.01248 -0.01248 0.01173 D10 3.01880 0.00200 0.00000 -0.03709 -0.03734 2.98146 D11 -3.13289 -0.00020 0.00000 -0.00988 -0.00981 3.14048 D12 -0.13830 0.00162 0.00000 -0.03449 -0.03467 -0.17298 D13 0.00845 -0.00139 0.00000 0.00564 0.00567 0.01412 D14 2.94458 -0.00029 0.00000 0.02581 0.02570 2.97028 D15 -2.98571 -0.00266 0.00000 0.02747 0.02732 -2.95838 D16 -0.04957 -0.00156 0.00000 0.04764 0.04735 -0.00222 D17 -0.05920 -0.00083 0.00000 -0.01218 -0.01236 -0.07156 D18 2.88313 -0.00277 0.00000 -0.11969 -0.11953 2.76360 D19 2.93051 0.00063 0.00000 -0.03570 -0.03586 2.89465 D20 -0.41034 -0.00132 0.00000 -0.14321 -0.14303 -0.55338 D21 -0.03775 0.00173 0.00000 0.00506 0.00506 -0.03269 D22 3.12599 0.00105 0.00000 -0.00106 -0.00100 3.12500 D23 -2.97322 -0.00063 0.00000 -0.01069 -0.01093 -2.98416 D24 0.19052 -0.00131 0.00000 -0.01680 -0.01699 0.17353 D25 0.68098 -0.00192 0.00000 -0.08060 -0.08060 0.60038 D26 -0.82441 -0.00687 0.00000 -0.01124 -0.01120 -0.83561 D27 -2.84097 -0.00419 0.00000 -0.05351 -0.05352 -2.89449 D28 -2.67214 -0.00034 0.00000 -0.06151 -0.06154 -2.73367 D29 2.10566 -0.00529 0.00000 0.00785 0.00787 2.11352 D30 0.08910 -0.00262 0.00000 -0.03442 -0.03445 0.05465 D31 0.03467 -0.00078 0.00000 -0.00944 -0.00945 0.02522 D32 -3.11155 -0.00069 0.00000 -0.01114 -0.01111 -3.12266 D33 -3.13011 -0.00007 0.00000 -0.00297 -0.00306 -3.13317 D34 0.00685 0.00002 0.00000 -0.00467 -0.00472 0.00214 D35 -1.09605 0.00063 0.00000 0.05396 0.05455 -1.04151 D36 3.04587 -0.00037 0.00000 0.04640 0.04560 3.09147 D37 1.08180 0.00065 0.00000 0.08146 0.08176 1.16356 D38 2.66120 0.00002 0.00000 0.03572 0.03626 2.69745 D39 0.51993 -0.00097 0.00000 0.02816 0.02731 0.54724 D40 -1.44414 0.00004 0.00000 0.06322 0.06347 -1.38067 Item Value Threshold Converged? Maximum Force 0.009879 0.000450 NO RMS Force 0.002354 0.000300 NO Maximum Displacement 0.185145 0.001800 NO RMS Displacement 0.046456 0.001200 NO Predicted change in Energy=-5.775891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.943289 0.474489 -0.552075 2 6 0 -1.954867 1.322076 -0.176019 3 6 0 -0.756631 0.839550 0.499373 4 6 0 -0.644091 -0.599130 0.748195 5 6 0 -1.726105 -1.460543 0.290378 6 6 0 -2.826073 -0.949188 -0.314567 7 1 0 0.345814 2.671142 0.332144 8 1 0 -3.845943 0.833218 -1.045760 9 1 0 -2.026786 2.394822 -0.354215 10 6 0 0.322541 1.657614 0.714921 11 1 0 -1.619648 -2.530349 0.469105 12 1 0 -3.645854 -1.587270 -0.643149 13 1 0 1.214483 -0.574011 1.864837 14 8 0 1.333762 -0.295404 -1.766007 15 16 0 1.746984 0.062683 -0.453637 16 6 0 0.548375 -1.113095 1.194144 17 1 0 0.764907 -2.172923 1.182860 18 1 0 1.084629 1.499612 1.469169 19 8 0 3.061080 0.231962 0.068535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355286 0.000000 3 C 2.453627 1.457654 0.000000 4 C 2.851257 2.502666 1.464369 0.000000 5 C 2.436311 2.830694 2.504793 1.456840 0.000000 6 C 1.448104 2.436562 2.853887 2.452152 1.355497 7 H 4.052817 2.715022 2.144314 3.442047 4.622274 8 H 1.089586 2.138130 3.454175 3.939765 3.397105 9 H 2.137008 1.089821 2.181920 3.477197 3.920427 10 C 3.697392 2.468389 1.371241 2.455275 3.755009 11 H 3.438587 3.920425 3.478783 2.181561 1.089844 12 H 2.180078 3.397343 3.942387 3.452946 2.138450 13 H 4.922182 4.219599 2.783512 2.168368 3.451365 14 O 4.512154 3.994920 3.284785 3.213311 3.866401 15 S 4.709346 3.920057 2.789237 2.756744 3.864728 16 C 4.214430 3.751483 2.449198 1.372955 2.471997 17 H 4.875398 4.632358 3.443433 2.156627 2.740283 18 H 4.621735 3.460737 2.183215 2.813005 4.248799 19 O 6.041227 5.138860 3.889692 3.857583 5.082414 6 7 8 9 10 6 C 0.000000 7 H 4.856531 0.000000 8 H 2.179851 4.779897 0.000000 9 H 3.438434 2.485291 2.495230 0.000000 10 C 4.215333 1.083651 4.599553 2.684374 0.000000 11 H 2.137679 5.562131 4.308687 5.010082 4.622938 12 H 1.089567 5.917658 2.461888 4.308354 5.302997 13 H 4.606153 3.692527 6.004980 4.923818 2.664210 14 O 4.454025 3.765458 5.349943 4.530316 3.315396 15 S 4.685731 3.063460 5.676722 4.437353 2.436877 16 C 3.699996 3.886454 5.302390 4.618912 2.820902 17 H 4.078597 4.936024 5.938314 5.569600 3.884285 18 H 4.946911 1.791970 5.574899 3.715782 1.083805 19 O 6.016681 3.659475 7.022117 5.544643 3.154345 11 12 13 14 15 11 H 0.000000 12 H 2.496401 0.000000 13 H 3.715861 5.562334 0.000000 14 O 4.325891 5.265578 3.643471 0.000000 15 S 4.348503 5.642780 2.462572 1.421722 0.000000 16 C 2.689723 4.603481 1.088183 3.169849 2.352509 17 H 2.514618 4.809586 1.795476 3.541821 2.939479 18 H 4.955182 6.030605 2.115024 3.708169 2.490113 19 O 5.449774 6.985633 2.699299 2.574352 1.424137 16 17 18 19 16 C 0.000000 17 H 1.081781 0.000000 18 H 2.681314 3.697528 0.000000 19 O 3.064288 3.506794 2.734057 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 2.856325 0.644221 0.511062 2 6 0 1.833069 1.402857 0.048225 3 6 0 0.672608 0.801033 -0.596671 4 6 0 0.637138 -0.657913 -0.717484 5 6 0 1.753131 -1.418219 -0.170786 6 6 0 2.815233 -0.799042 0.400118 7 1 0 -0.523588 2.580661 -0.607741 8 1 0 3.731025 1.091509 0.982262 9 1 0 1.847665 2.489444 0.130848 10 6 0 -0.442565 1.539805 -0.898180 11 1 0 1.703908 -2.503717 -0.254642 12 1 0 3.660341 -1.362214 0.794814 13 1 0 -1.200679 -0.828027 -1.855600 14 8 0 -1.396852 -0.235738 1.734051 15 16 0 -1.804780 -0.017089 0.389773 16 6 0 -0.519957 -1.270407 -1.130990 17 1 0 -0.682900 -2.334867 -1.027910 18 1 0 -1.182507 1.276408 -1.645001 19 8 0 -3.116484 0.037014 -0.162198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9780705 0.7043411 0.6593477 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7191771620 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\mea15\Year 3\Transition state labs\Exercise 3\XylenechelTS2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999289 0.036936 -0.002610 -0.007040 Ang= 4.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.404104899445E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001120789 0.002309629 0.000238557 2 6 -0.002291386 -0.000632451 -0.001080848 3 6 0.004530544 0.002400746 0.001652016 4 6 0.004012972 -0.001819566 0.000102199 5 6 -0.002241504 0.000264937 -0.000437655 6 6 0.001516489 -0.001835044 0.000850861 7 1 0.000091206 -0.000075428 -0.000340385 8 1 -0.000024618 0.000057945 0.000075597 9 1 -0.000089082 -0.000001193 0.000003282 10 6 -0.005957212 0.000734814 -0.000057397 11 1 -0.000016052 0.000004330 -0.000032717 12 1 0.000013233 -0.000055296 0.000007909 13 1 0.000276860 -0.000977750 0.000480758 14 8 -0.000325588 0.000360369 -0.001303198 15 16 0.003835125 -0.000500483 -0.003376480 16 6 -0.004089614 0.000438016 0.003495717 17 1 -0.000983620 -0.000661696 -0.000590780 18 1 -0.000106647 -0.000476925 0.000239528 19 8 0.000728104 0.000465046 0.000073036 ------------------------------------------------------------------- Cartesian Forces: Max 0.005957212 RMS 0.001733404 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 0.007376580 RMS 0.001820860 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.39425 0.00611 0.00906 0.01155 0.01212 Eigenvalues --- 0.01337 0.01658 0.02078 0.02356 0.02622 Eigenvalues --- 0.02812 0.02954 0.03027 0.03475 0.04662 Eigenvalues --- 0.05437 0.06174 0.07177 0.08679 0.09008 Eigenvalues --- 0.09928 0.10286 0.10645 0.10957 0.11093 Eigenvalues --- 0.11158 0.14251 0.15250 0.15411 0.15589 Eigenvalues --- 0.16294 0.20823 0.22930 0.25480 0.26300 Eigenvalues --- 0.26494 0.26582 0.27386 0.27882 0.28044 Eigenvalues --- 0.28119 0.33572 0.39189 0.44414 0.47757 Eigenvalues --- 0.49431 0.51307 0.54513 0.58525 0.63721 Eigenvalues --- 0.69917 Eigenvectors required to have negative eigenvalues: R17 A11 A26 D26 A30 1 0.35339 0.34864 0.32865 -0.31031 -0.28995 A12 D29 A9 D25 R7 1 -0.26846 -0.24614 0.19739 -0.18592 -0.18248 RFO step: Lambda0=5.854299868D-04 Lambda=-7.40020892D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02614137 RMS(Int)= 0.00042552 Iteration 2 RMS(Cart)= 0.00056123 RMS(Int)= 0.00008302 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00008302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56112 -0.00218 0.00000 -0.00383 -0.00383 2.55729 R2 2.73652 0.00061 0.00000 0.00290 0.00290 2.73942 R3 2.05902 0.00001 0.00000 -0.00007 -0.00007 2.05895 R4 2.75457 0.00157 0.00000 0.00353 0.00353 2.75810 R5 2.05946 0.00000 0.00000 0.00020 0.00020 2.05966 R6 2.76726 0.00371 0.00000 -0.00540 -0.00540 2.76186 R7 2.59127 -0.00462 0.00000 -0.00198 -0.00198 2.58929 R8 2.75303 0.00122 0.00000 0.00319 0.00319 2.75622 R9 2.59451 -0.00055 0.00000 -0.00194 -0.00194 2.59257 R10 2.56152 -0.00190 0.00000 -0.00386 -0.00386 2.55766 R11 2.05951 -0.00001 0.00000 0.00030 0.00030 2.05981 R12 2.05898 0.00002 0.00000 0.00008 0.00008 2.05907 R13 2.04780 0.00005 0.00000 0.00027 0.00027 2.04807 R14 2.04810 0.00016 0.00000 0.00256 0.00256 2.05066 R15 2.05637 -0.00002 0.00000 -0.00680 -0.00680 2.04957 R16 2.68667 0.00121 0.00000 0.00285 0.00285 2.68951 R17 4.44560 0.00555 0.00000 0.01770 0.01770 4.46329 R18 2.69123 0.00075 0.00000 0.00137 0.00137 2.69260 R19 2.04427 0.00046 0.00000 0.00384 0.00384 2.04811 A1 2.10633 -0.00001 0.00000 -0.00130 -0.00131 2.10502 A2 2.12235 -0.00005 0.00000 0.00163 0.00163 2.12397 A3 2.05449 0.00006 0.00000 -0.00031 -0.00031 2.05418 A4 2.11888 0.00087 0.00000 0.00081 0.00080 2.11969 A5 2.12010 -0.00052 0.00000 0.00065 0.00065 2.12075 A6 2.04412 -0.00035 0.00000 -0.00150 -0.00150 2.04262 A7 2.05683 -0.00067 0.00000 0.00088 0.00087 2.05770 A8 2.12033 -0.00338 0.00000 -0.00326 -0.00326 2.11706 A9 2.09316 0.00415 0.00000 0.00132 0.00131 2.09447 A10 2.06059 -0.00177 0.00000 -0.00188 -0.00190 2.05869 A11 2.08257 0.00738 0.00000 0.00810 0.00809 2.09066 A12 2.12445 -0.00545 0.00000 -0.00453 -0.00455 2.11990 A13 2.11752 0.00135 0.00000 0.00201 0.00201 2.11952 A14 2.04467 -0.00064 0.00000 -0.00161 -0.00161 2.04306 A15 2.12089 -0.00070 0.00000 -0.00039 -0.00039 2.12050 A16 2.10571 0.00025 0.00000 -0.00043 -0.00043 2.10528 A17 2.05487 -0.00007 0.00000 -0.00066 -0.00066 2.05421 A18 2.12259 -0.00018 0.00000 0.00109 0.00110 2.12369 A19 2.11690 0.00028 0.00000 0.00167 0.00164 2.11854 A20 2.18439 -0.00066 0.00000 -0.00972 -0.00975 2.17464 A21 1.94665 0.00042 0.00000 0.00491 0.00489 1.95154 A22 1.95260 0.00098 0.00000 0.00582 0.00579 1.95839 A23 2.26086 -0.00057 0.00000 -0.00556 -0.00560 2.25526 A24 1.84702 0.00055 0.00000 0.00708 0.00705 1.85407 A25 2.14886 0.00177 0.00000 0.02472 0.02481 2.17366 A26 1.59872 0.00582 0.00000 -0.01372 -0.01401 1.58471 A27 2.13793 -0.00266 0.00000 -0.02790 -0.02807 2.10985 A28 1.44267 -0.00018 0.00000 0.02267 0.02273 1.46540 A29 1.94900 0.00027 0.00000 0.00583 0.00587 1.95487 A30 1.96099 -0.00369 0.00000 -0.00548 -0.00599 1.95499 D1 -0.02037 0.00036 0.00000 -0.00367 -0.00367 -0.02404 D2 3.13463 0.00058 0.00000 0.00056 0.00057 3.13520 D3 3.12785 -0.00004 0.00000 -0.00517 -0.00517 3.12268 D4 -0.00034 0.00018 0.00000 -0.00094 -0.00093 -0.00127 D5 0.00180 -0.00013 0.00000 0.00095 0.00094 0.00274 D6 -3.13375 -0.00034 0.00000 -0.00109 -0.00108 -3.13483 D7 3.13701 0.00026 0.00000 0.00240 0.00240 3.13941 D8 0.00147 0.00004 0.00000 0.00036 0.00037 0.00184 D9 0.01173 0.00002 0.00000 0.00772 0.00774 0.01947 D10 2.98146 0.00112 0.00000 0.00083 0.00086 2.98232 D11 3.14048 -0.00019 0.00000 0.00368 0.00369 -3.13902 D12 -0.17298 0.00090 0.00000 -0.00321 -0.00319 -0.17617 D13 0.01412 -0.00064 0.00000 -0.00894 -0.00894 0.00518 D14 2.97028 -0.00035 0.00000 0.00045 0.00048 2.97076 D15 -2.95838 -0.00095 0.00000 -0.00170 -0.00168 -2.96007 D16 -0.00222 -0.00067 0.00000 0.00769 0.00773 0.00551 D17 -0.07156 -0.00058 0.00000 -0.01847 -0.01847 -0.09004 D18 2.76360 -0.00033 0.00000 -0.03091 -0.03091 2.73268 D19 2.89465 0.00006 0.00000 -0.02555 -0.02555 2.86910 D20 -0.55338 0.00030 0.00000 -0.03800 -0.03799 -0.59137 D21 -0.03269 0.00087 0.00000 0.00659 0.00659 -0.02610 D22 3.12500 0.00068 0.00000 0.00562 0.00561 3.13061 D23 -2.98416 -0.00087 0.00000 -0.00445 -0.00441 -2.98856 D24 0.17353 -0.00106 0.00000 -0.00543 -0.00539 0.16814 D25 0.60038 0.00029 0.00000 0.03635 0.03632 0.63670 D26 -0.83561 -0.00319 0.00000 0.01972 0.01994 -0.81567 D27 -2.89449 -0.00191 0.00000 0.04693 0.04672 -2.84777 D28 -2.73367 0.00105 0.00000 0.04645 0.04644 -2.68724 D29 2.11352 -0.00243 0.00000 0.02982 0.03005 2.14358 D30 0.05465 -0.00114 0.00000 0.05704 0.05683 0.11148 D31 0.02522 -0.00047 0.00000 -0.00249 -0.00248 0.02274 D32 -3.12266 -0.00025 0.00000 -0.00038 -0.00038 -3.12304 D33 -3.13317 -0.00027 0.00000 -0.00148 -0.00147 -3.13464 D34 0.00214 -0.00005 0.00000 0.00063 0.00064 0.00277 D35 -1.04151 0.00123 0.00000 0.00949 0.00944 -1.03207 D36 3.09147 0.00022 0.00000 -0.01617 -0.01614 3.07533 D37 1.16356 0.00007 0.00000 -0.03125 -0.03120 1.13235 D38 2.69745 0.00040 0.00000 0.00366 0.00358 2.70104 D39 0.54724 -0.00061 0.00000 -0.02201 -0.02199 0.52525 D40 -1.38067 -0.00076 0.00000 -0.03708 -0.03706 -1.41772 Item Value Threshold Converged? Maximum Force 0.007377 0.000450 NO RMS Force 0.001821 0.000300 NO Maximum Displacement 0.114900 0.001800 NO RMS Displacement 0.026336 0.001200 NO Predicted change in Energy=-8.425658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939702 0.472568 -0.553211 2 6 0 -1.947097 1.316469 -0.187321 3 6 0 -0.749492 0.833902 0.493180 4 6 0 -0.639452 -0.600879 0.748739 5 6 0 -1.729747 -1.460518 0.301986 6 6 0 -2.827579 -0.951055 -0.303861 7 1 0 0.365072 2.654622 0.289604 8 1 0 -3.843120 0.830790 -1.045790 9 1 0 -2.013413 2.388422 -0.372943 10 6 0 0.331128 1.651146 0.697640 11 1 0 -1.627748 -2.529216 0.490630 12 1 0 -3.651913 -1.587730 -0.623813 13 1 0 1.213854 -0.625174 1.893537 14 8 0 1.327173 -0.234602 -1.757540 15 16 0 1.741683 0.090923 -0.435497 16 6 0 0.546076 -1.123882 1.199501 17 1 0 0.743165 -2.187956 1.139847 18 1 0 1.075051 1.506242 1.474270 19 8 0 3.059352 0.261183 0.079273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353258 0.000000 3 C 2.454081 1.459524 0.000000 4 C 2.852808 2.502473 1.461512 0.000000 5 C 2.435606 2.828130 2.502363 1.458530 0.000000 6 C 1.449638 2.435261 2.853032 2.453261 1.353454 7 H 4.048855 2.713712 2.144462 3.437755 4.617661 8 H 1.089550 2.137230 3.455281 3.941256 3.396018 9 H 2.135650 1.089925 2.182704 3.475897 3.917950 10 C 3.694861 2.466875 1.370194 2.452805 3.753159 11 H 3.438246 3.918022 3.475903 2.182162 1.090002 12 H 2.181068 3.395776 3.941576 3.454374 2.137290 13 H 4.944051 4.253418 2.818622 2.178508 3.449003 14 O 4.489624 3.948703 3.243452 3.206744 3.884493 15 S 4.698391 3.894952 2.760510 2.747873 3.873200 16 C 4.215602 3.754264 2.451592 1.371931 2.469459 17 H 4.848540 4.613012 3.431884 2.140889 2.710437 18 H 4.614911 3.454024 2.177967 2.811739 4.247683 19 O 6.036006 5.123401 3.873838 3.856487 5.094048 6 7 8 9 10 6 C 0.000000 7 H 4.852435 0.000000 8 H 2.180998 4.776873 0.000000 9 H 3.437985 2.483349 2.495348 0.000000 10 C 4.213298 1.083794 4.597485 2.680783 0.000000 11 H 2.135744 5.557330 4.307911 5.007760 4.621198 12 H 1.089611 5.913379 2.462491 4.307830 5.301054 13 H 4.611718 3.748345 6.027641 4.963260 2.718641 14 O 4.459648 3.669340 5.326685 4.467313 3.252085 15 S 4.688411 2.998897 5.666558 4.402631 2.389134 16 C 3.697501 3.890728 5.303500 4.621671 2.828223 17 H 4.045297 4.931168 5.909639 5.552521 3.886389 18 H 4.942730 1.796185 5.567346 3.705274 1.085161 19 O 6.022647 3.609978 7.016718 5.519293 3.123713 11 12 13 14 15 11 H 0.000000 12 H 2.495121 0.000000 13 H 3.697056 5.562307 0.000000 14 O 4.364754 5.282764 3.673657 0.000000 15 S 4.367596 5.651922 2.493150 1.423230 0.000000 16 C 2.683835 4.600298 1.084584 3.185126 2.361873 17 H 2.481767 4.773623 1.797744 3.542810 2.944831 18 H 4.955562 6.026509 2.176691 3.679497 2.468752 19 O 5.470324 6.996706 2.735516 2.572961 1.424861 16 17 18 19 16 C 0.000000 17 H 1.083815 0.000000 18 H 2.696825 3.724122 0.000000 19 O 3.080564 3.533811 2.726470 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 2.847545 0.689958 0.472551 2 6 0 1.810224 1.409721 -0.014495 3 6 0 0.655107 0.761739 -0.627710 4 6 0 0.637893 -0.698750 -0.679594 5 6 0 1.772468 -1.416555 -0.109675 6 6 0 2.827470 -0.758768 0.425233 7 1 0 -0.572900 2.518710 -0.689106 8 1 0 3.719582 1.170125 0.915396 9 1 0 1.807299 2.499130 0.018912 10 6 0 -0.470821 1.472182 -0.951727 11 1 0 1.739626 -2.505431 -0.146751 12 1 0 3.684729 -1.290859 0.836618 13 1 0 -1.192990 -1.000447 -1.820971 14 8 0 -1.384973 -0.110590 1.738109 15 16 0 -1.798966 -0.000266 0.380898 16 6 0 -0.506114 -1.353763 -1.059596 17 1 0 -0.637860 -2.409337 -0.852082 18 1 0 -1.192629 1.173143 -1.704816 19 8 0 -3.116781 0.012418 -0.160796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9927274 0.7070352 0.6606596 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0277269449 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\mea15\Year 3\Transition state labs\Exercise 3\XylenechelTS2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999608 0.027798 -0.000801 -0.003373 Ang= 3.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.409775821356E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574306 -0.000762767 -0.000235420 2 6 0.000752246 0.000458931 0.000532575 3 6 -0.001685986 0.000503894 0.000121677 4 6 -0.001056925 0.000236263 0.000620540 5 6 0.000926221 -0.000282283 0.000178651 6 6 -0.000722885 0.000564956 -0.000364810 7 1 -0.000138950 0.000191145 0.000165963 8 1 0.000007451 0.000009940 -0.000004868 9 1 -0.000026178 -0.000009006 -0.000028519 10 6 -0.000029988 0.001260694 -0.000046640 11 1 -0.000028410 0.000000541 0.000008662 12 1 -0.000009791 -0.000006691 0.000028627 13 1 0.000393424 0.000512465 -0.000097829 14 8 0.000147993 0.000451482 -0.000567549 15 16 0.002667565 -0.001397073 -0.001549030 16 6 -0.000841231 -0.001994557 -0.000322316 17 1 0.000113946 -0.000561533 0.001046734 18 1 -0.000294451 0.000397218 0.000739541 19 8 0.000400257 0.000426381 -0.000225987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002667565 RMS 0.000727414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006036412 RMS 0.001312768 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.35962 -0.00008 0.00831 0.00938 0.01157 Eigenvalues --- 0.01319 0.01652 0.02077 0.02566 0.02786 Eigenvalues --- 0.02838 0.02899 0.02983 0.03433 0.04292 Eigenvalues --- 0.05292 0.06360 0.07148 0.08664 0.08909 Eigenvalues --- 0.09974 0.10167 0.10656 0.10957 0.11095 Eigenvalues --- 0.11158 0.14258 0.15246 0.15326 0.15563 Eigenvalues --- 0.16301 0.20911 0.22924 0.25480 0.26300 Eigenvalues --- 0.26501 0.26581 0.27413 0.27882 0.28051 Eigenvalues --- 0.28119 0.33614 0.39558 0.44445 0.47770 Eigenvalues --- 0.49431 0.51308 0.54561 0.58528 0.63784 Eigenvalues --- 0.70046 Eigenvectors required to have negative eigenvalues: R17 A11 D26 A26 A30 1 0.41027 0.36141 -0.30481 0.30413 -0.29531 A12 D29 A9 R7 D25 1 -0.27573 -0.21944 0.19912 -0.18783 -0.17551 RFO step: Lambda0=2.569217292D-04 Lambda=-7.09938363D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10734833 RMS(Int)= 0.03497783 Iteration 2 RMS(Cart)= 0.03439540 RMS(Int)= 0.00570484 Iteration 3 RMS(Cart)= 0.00588237 RMS(Int)= 0.00204233 Iteration 4 RMS(Cart)= 0.00010814 RMS(Int)= 0.00203983 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.00203983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55729 0.00056 0.00000 0.00981 0.00960 2.56689 R2 2.73942 -0.00069 0.00000 -0.00997 -0.01027 2.72915 R3 2.05895 0.00000 0.00000 -0.00047 -0.00047 2.05848 R4 2.75810 -0.00008 0.00000 -0.01618 -0.01610 2.74200 R5 2.05966 0.00000 0.00000 -0.00072 -0.00072 2.05894 R6 2.76186 0.00263 0.00000 -0.02818 -0.02787 2.73398 R7 2.58929 0.00087 0.00000 0.03992 0.03992 2.62921 R8 2.75622 0.00013 0.00000 -0.00750 -0.00730 2.74892 R9 2.59257 0.00290 0.00000 0.01552 0.01552 2.60809 R10 2.55766 0.00064 0.00000 0.00828 0.00819 2.56585 R11 2.05981 0.00000 0.00000 -0.00136 -0.00136 2.05845 R12 2.05907 0.00000 0.00000 -0.00061 -0.00061 2.05845 R13 2.04807 0.00011 0.00000 0.00096 0.00096 2.04903 R14 2.05066 0.00027 0.00000 0.00769 0.00769 2.05835 R15 2.04957 0.00042 0.00000 -0.00273 -0.00273 2.04684 R16 2.68951 0.00038 0.00000 0.00470 0.00470 2.69421 R17 4.46329 0.00298 0.00000 0.08698 0.08698 4.55027 R18 2.69260 0.00034 0.00000 0.00368 0.00368 2.69628 R19 2.04811 0.00051 0.00000 0.00603 0.00603 2.05414 A1 2.10502 -0.00007 0.00000 -0.00184 -0.00210 2.10293 A2 2.12397 0.00002 0.00000 -0.00311 -0.00306 2.12091 A3 2.05418 0.00005 0.00000 0.00503 0.00508 2.05925 A4 2.11969 0.00052 0.00000 -0.00471 -0.00467 2.11502 A5 2.12075 -0.00031 0.00000 -0.00146 -0.00168 2.11907 A6 2.04262 -0.00022 0.00000 0.00571 0.00548 2.04810 A7 2.05770 -0.00027 0.00000 0.00871 0.00892 2.06662 A8 2.11706 -0.00179 0.00000 0.01007 0.00922 2.12628 A9 2.09447 0.00216 0.00000 -0.02773 -0.02848 2.06599 A10 2.05869 -0.00090 0.00000 0.00422 0.00291 2.06160 A11 2.09066 0.00467 0.00000 0.02874 0.02624 2.11690 A12 2.11990 -0.00368 0.00000 -0.01400 -0.01665 2.10325 A13 2.11952 0.00071 0.00000 -0.00439 -0.00396 2.11557 A14 2.04306 -0.00033 0.00000 0.00678 0.00656 2.04962 A15 2.12050 -0.00038 0.00000 -0.00234 -0.00255 2.11795 A16 2.10528 0.00001 0.00000 -0.00148 -0.00157 2.10371 A17 2.05421 0.00000 0.00000 0.00433 0.00435 2.05857 A18 2.12369 -0.00002 0.00000 -0.00282 -0.00280 2.12089 A19 2.11854 -0.00009 0.00000 -0.01863 -0.02772 2.09082 A20 2.17464 -0.00012 0.00000 -0.05286 -0.06191 2.11273 A21 1.95154 -0.00002 0.00000 0.00720 -0.00330 1.94824 A22 1.95839 0.00101 0.00000 0.08156 0.07796 2.03635 A23 2.25526 -0.00084 0.00000 -0.03650 -0.04091 2.21435 A24 1.85407 0.00073 0.00000 0.04005 0.03635 1.89041 A25 2.17366 0.00005 0.00000 0.02411 0.02369 2.19735 A26 1.58471 0.00604 0.00000 -0.00770 -0.00742 1.57729 A27 2.10985 -0.00087 0.00000 -0.01549 -0.01554 2.09432 A28 1.46540 -0.00136 0.00000 -0.03515 -0.03466 1.43075 A29 1.95487 0.00019 0.00000 -0.00151 -0.00131 1.95356 A30 1.95499 -0.00332 0.00000 0.02811 0.02813 1.98312 D1 -0.02404 0.00028 0.00000 -0.00792 -0.00812 -0.03216 D2 3.13520 0.00045 0.00000 0.02367 0.02348 -3.12450 D3 3.12268 -0.00002 0.00000 -0.02801 -0.02801 3.09467 D4 -0.00127 0.00015 0.00000 0.00358 0.00360 0.00233 D5 0.00274 -0.00019 0.00000 0.00624 0.00625 0.00899 D6 -3.13483 -0.00028 0.00000 -0.00489 -0.00466 -3.13950 D7 3.13941 0.00010 0.00000 0.02552 0.02542 -3.11836 D8 0.00184 0.00002 0.00000 0.01439 0.01451 0.01634 D9 0.01947 0.00008 0.00000 0.02867 0.02903 0.04850 D10 2.98232 0.00092 0.00000 -0.03093 -0.03118 2.95114 D11 -3.13902 -0.00009 0.00000 -0.00162 -0.00141 -3.14042 D12 -0.17617 0.00075 0.00000 -0.06123 -0.06161 -0.23778 D13 0.00518 -0.00052 0.00000 -0.04612 -0.04638 -0.04119 D14 2.97076 -0.00034 0.00000 0.07086 0.07217 3.04293 D15 -2.96007 -0.00094 0.00000 0.00873 0.00787 -2.95220 D16 0.00551 -0.00075 0.00000 0.12571 0.12642 0.13192 D17 -0.09004 -0.00007 0.00000 -0.13461 -0.13721 -0.22725 D18 2.73268 -0.00101 0.00000 -0.39296 -0.39102 2.34167 D19 2.86910 0.00053 0.00000 -0.19168 -0.19362 2.67548 D20 -0.59137 -0.00041 0.00000 -0.45003 -0.44742 -1.03879 D21 -0.02610 0.00062 0.00000 0.04621 0.04588 0.01979 D22 3.13061 0.00048 0.00000 0.04176 0.04136 -3.11122 D23 -2.98856 -0.00045 0.00000 -0.07741 -0.07624 -3.06480 D24 0.16814 -0.00059 0.00000 -0.08186 -0.08076 0.08737 D25 0.63670 -0.00008 0.00000 -0.02712 -0.02740 0.60930 D26 -0.81567 -0.00259 0.00000 0.02258 0.02260 -0.79307 D27 -2.84777 -0.00239 0.00000 -0.00130 -0.00140 -2.84917 D28 -2.68724 0.00043 0.00000 0.09615 0.09612 -2.59112 D29 2.14358 -0.00208 0.00000 0.14585 0.14611 2.28969 D30 0.11148 -0.00187 0.00000 0.12198 0.12211 0.23359 D31 0.02274 -0.00026 0.00000 -0.02609 -0.02568 -0.00294 D32 -3.12304 -0.00017 0.00000 -0.01449 -0.01436 -3.13740 D33 -3.13464 -0.00012 0.00000 -0.02137 -0.02090 3.12765 D34 0.00277 -0.00003 0.00000 -0.00977 -0.00958 -0.00680 D35 -1.03207 -0.00020 0.00000 0.07028 0.07120 -0.96087 D36 3.07533 0.00039 0.00000 0.04310 0.04357 3.11890 D37 1.13235 0.00087 0.00000 0.05729 0.05816 1.19052 D38 2.70104 -0.00087 0.00000 -0.01148 -0.01207 2.68897 D39 0.52525 -0.00028 0.00000 -0.03866 -0.03970 0.48556 D40 -1.41772 0.00020 0.00000 -0.02447 -0.02511 -1.44283 Item Value Threshold Converged? Maximum Force 0.006036 0.000450 NO RMS Force 0.001313 0.000300 NO Maximum Displacement 0.484208 0.001800 NO RMS Displacement 0.118061 0.001200 NO Predicted change in Energy=-4.207752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974978 0.469616 -0.514500 2 6 0 -1.951986 1.302132 -0.189711 3 6 0 -0.749563 0.801020 0.449408 4 6 0 -0.635214 -0.622536 0.680783 5 6 0 -1.756632 -1.470222 0.306739 6 6 0 -2.872423 -0.949209 -0.265225 7 1 0 0.474417 2.515524 0.033372 8 1 0 -3.897506 0.845872 -0.954898 9 1 0 -2.019457 2.376705 -0.356588 10 6 0 0.390357 1.586832 0.586702 11 1 0 -1.670335 -2.536409 0.512493 12 1 0 -3.716582 -1.578789 -0.543735 13 1 0 1.193121 -0.716797 1.897082 14 8 0 1.501733 0.015071 -1.745114 15 16 0 1.830575 0.136430 -0.363160 16 6 0 0.526979 -1.176913 1.177538 17 1 0 0.698693 -2.246823 1.091598 18 1 0 0.931332 1.631812 1.531027 19 8 0 3.130758 0.321939 0.194422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358339 0.000000 3 C 2.447738 1.451002 0.000000 4 C 2.845346 2.489176 1.446762 0.000000 5 C 2.433469 2.823220 2.488590 1.454668 0.000000 6 C 1.444202 2.433401 2.842628 2.450868 1.357788 7 H 4.047744 2.722043 2.147262 3.390846 4.575858 8 H 1.089301 2.139797 3.447264 3.933729 3.396964 9 H 2.138912 1.089545 2.178312 3.462328 3.912534 10 C 3.712991 2.484038 1.391319 2.437612 3.746134 11 H 3.434093 3.912392 3.462691 2.182363 1.089282 12 H 2.178714 3.396887 3.931034 3.450898 2.139275 13 H 4.959471 4.280476 2.858942 2.197970 3.434804 14 O 4.664973 4.000498 3.240675 3.295157 4.127123 15 S 4.819467 3.961908 2.785509 2.783157 3.987249 16 C 4.223476 3.763017 2.464133 1.380142 2.461543 17 H 4.842979 4.611175 3.434996 2.141585 2.692161 18 H 4.560059 3.373892 2.164607 2.873858 4.283298 19 O 6.148528 5.190628 3.918090 3.912942 5.206825 6 7 8 9 10 6 C 0.000000 7 H 4.826476 0.000000 8 H 2.179165 4.783108 0.000000 9 H 3.434763 2.527993 2.495694 0.000000 10 C 4.219363 1.084301 4.616419 2.705716 0.000000 11 H 2.137537 5.509223 4.307360 5.001587 4.610106 12 H 1.089286 5.887353 2.465922 4.308270 5.307165 13 H 4.610665 3.799716 6.040712 4.996942 2.769157 14 O 4.717325 3.235839 5.519643 4.461401 3.023732 15 S 4.827670 2.767036 5.802101 4.454394 2.253915 16 C 3.699912 3.866001 5.311780 4.633150 2.829495 17 H 4.034556 4.883655 5.905756 5.555411 3.879034 18 H 4.935255 1.797967 5.487731 3.581216 1.089231 19 O 6.153476 3.448753 7.140863 5.572287 3.043622 11 12 13 14 15 11 H 0.000000 12 H 2.493949 0.000000 13 H 3.664349 5.550297 0.000000 14 O 4.654982 5.586995 3.727796 0.000000 15 S 4.490792 5.809091 2.498607 1.425715 0.000000 16 C 2.668089 4.596966 1.083142 3.303463 2.407901 17 H 2.455914 4.755548 1.798401 3.715909 3.012869 18 H 5.017982 6.017948 2.391337 3.697608 2.575412 19 O 5.596589 7.144488 2.780730 2.551409 1.426809 16 17 18 19 16 C 0.000000 17 H 1.087004 0.000000 18 H 2.859614 3.910375 0.000000 19 O 3.161129 3.649439 2.887863 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 2.900214 0.786284 0.343762 2 6 0 1.814600 1.410820 -0.182054 3 6 0 0.669408 0.655777 -0.655184 4 6 0 0.681123 -0.782502 -0.499175 5 6 0 1.865345 -1.400000 0.077344 6 6 0 2.923543 -0.651177 0.481161 7 1 0 -0.703303 2.306365 -0.699431 8 1 0 3.780292 1.344437 0.660786 9 1 0 1.787101 2.492809 -0.307160 10 6 0 -0.531518 1.275070 -0.986879 11 1 0 1.873959 -2.485883 0.162898 12 1 0 3.814293 -1.108631 0.909932 13 1 0 -1.113774 -1.354282 -1.631643 14 8 0 -1.539097 0.288063 1.687735 15 16 0 -1.856196 0.009426 0.325945 16 6 0 -0.421575 -1.547433 -0.821243 17 1 0 -0.502146 -2.566908 -0.452791 18 1 0 -1.060011 1.020802 -1.904740 19 8 0 -3.158916 -0.073133 -0.250153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0774516 0.6844422 0.6315353 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0057885085 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\mea15\Year 3\Transition state labs\Exercise 3\XylenechelTS2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997207 0.073951 0.006561 -0.008156 Ang= 8.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612273831655E-02 A.U. after 19 cycles NFock= 18 Conv=0.25D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001390086 -0.003104738 0.000525230 2 6 0.003447326 0.000030038 0.002121937 3 6 -0.001988204 -0.007834786 -0.009373097 4 6 -0.011956509 0.002504673 0.011326525 5 6 0.002877407 0.000764174 -0.003017817 6 6 -0.001385950 0.002562422 -0.000593944 7 1 -0.001278190 0.002416269 0.001241344 8 1 0.000176918 -0.000074765 -0.000501346 9 1 0.000383172 -0.000058396 -0.000883141 10 6 0.012282405 -0.001300814 -0.001542767 11 1 0.000037907 -0.000131382 -0.000108636 12 1 -0.000105064 0.000016829 0.000206706 13 1 -0.002369408 0.000911968 0.000870248 14 8 0.000740838 -0.002122602 -0.000042937 15 16 -0.018564323 0.005709491 0.014999630 16 6 0.015185894 0.002854318 -0.013276444 17 1 0.000245475 0.001247487 0.001079807 18 1 0.003874101 -0.003745380 -0.003289790 19 8 -0.000213707 -0.000644805 0.000258495 ------------------------------------------------------------------- Cartesian Forces: Max 0.018564323 RMS 0.005499087 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 0.031445474 RMS 0.007627386 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.37779 0.00601 0.00879 0.00978 0.01161 Eigenvalues --- 0.01342 0.01657 0.02081 0.02579 0.02787 Eigenvalues --- 0.02839 0.02971 0.03243 0.03570 0.04680 Eigenvalues --- 0.05447 0.07096 0.07371 0.08663 0.09149 Eigenvalues --- 0.09992 0.10259 0.10652 0.10955 0.11096 Eigenvalues --- 0.11160 0.14250 0.15251 0.15330 0.15569 Eigenvalues --- 0.16264 0.20829 0.22963 0.25479 0.26299 Eigenvalues --- 0.26498 0.26585 0.27418 0.27881 0.28055 Eigenvalues --- 0.28119 0.33658 0.39561 0.44471 0.47761 Eigenvalues --- 0.49431 0.51307 0.54621 0.58524 0.63783 Eigenvalues --- 0.70050 Eigenvectors required to have negative eigenvalues: R17 A11 D26 A26 A30 1 0.36460 0.34486 -0.30442 0.30097 -0.29393 A12 D29 A9 R7 D20 1 -0.26936 -0.25738 0.19971 -0.19285 0.17869 RFO step: Lambda0=1.014921653D-02 Lambda=-1.14618563D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06579405 RMS(Int)= 0.00633923 Iteration 2 RMS(Cart)= 0.00702319 RMS(Int)= 0.00069022 Iteration 3 RMS(Cart)= 0.00015048 RMS(Int)= 0.00067468 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00067468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56689 0.00355 0.00000 -0.00667 -0.00671 2.56018 R2 2.72915 0.00056 0.00000 0.00840 0.00834 2.73748 R3 2.05848 0.00003 0.00000 0.00037 0.00037 2.05885 R4 2.74200 -0.00363 0.00000 0.01097 0.01100 2.75299 R5 2.05894 0.00005 0.00000 0.00072 0.00072 2.05966 R6 2.73398 -0.01340 0.00000 0.02190 0.02196 2.75595 R7 2.62921 0.01035 0.00000 -0.02446 -0.02446 2.60475 R8 2.74892 -0.00276 0.00000 0.00967 0.00970 2.75862 R9 2.60809 -0.00599 0.00000 -0.01841 -0.01841 2.58968 R10 2.56585 0.00224 0.00000 -0.00691 -0.00694 2.55891 R11 2.05845 0.00011 0.00000 0.00093 0.00093 2.05937 R12 2.05845 0.00002 0.00000 0.00057 0.00057 2.05902 R13 2.04903 0.00134 0.00000 0.00331 0.00331 2.05234 R14 2.05835 -0.00108 0.00000 -0.00603 -0.00603 2.05232 R15 2.04684 -0.00049 0.00000 -0.00034 -0.00034 2.04650 R16 2.69421 0.00005 0.00000 -0.00314 -0.00314 2.69107 R17 4.55027 -0.01790 0.00000 0.05080 0.05080 4.60107 R18 2.69628 -0.00018 0.00000 -0.00284 -0.00284 2.69344 R19 2.05414 -0.00127 0.00000 -0.00785 -0.00785 2.04629 A1 2.10293 0.00031 0.00000 0.00172 0.00165 2.10458 A2 2.12091 -0.00013 0.00000 0.00186 0.00188 2.12279 A3 2.05925 -0.00015 0.00000 -0.00346 -0.00344 2.05581 A4 2.11502 -0.00304 0.00000 0.00410 0.00408 2.11910 A5 2.11907 0.00168 0.00000 0.00034 0.00028 2.11934 A6 2.04810 0.00145 0.00000 -0.00365 -0.00372 2.04438 A7 2.06662 0.00182 0.00000 -0.00593 -0.00606 2.06056 A8 2.12628 0.00998 0.00000 -0.00981 -0.01018 2.11610 A9 2.06599 -0.01239 0.00000 0.02419 0.02395 2.08994 A10 2.06160 0.00631 0.00000 -0.00310 -0.00344 2.05816 A11 2.11690 -0.03033 0.00000 -0.00695 -0.00750 2.10940 A12 2.10325 0.02378 0.00000 0.00714 0.00657 2.10982 A13 2.11557 -0.00477 0.00000 0.00318 0.00322 2.11879 A14 2.04962 0.00240 0.00000 -0.00534 -0.00537 2.04425 A15 2.11795 0.00235 0.00000 0.00214 0.00211 2.12006 A16 2.10371 -0.00053 0.00000 0.00128 0.00123 2.10494 A17 2.05857 0.00027 0.00000 -0.00317 -0.00315 2.05542 A18 2.12089 0.00025 0.00000 0.00191 0.00193 2.12282 A19 2.09082 -0.00083 0.00000 0.01494 0.01170 2.10252 A20 2.11273 0.00280 0.00000 0.05087 0.04765 2.16038 A21 1.94824 -0.00035 0.00000 0.00357 0.00008 1.94833 A22 2.03635 -0.00156 0.00000 -0.04148 -0.04244 1.99391 A23 2.21435 0.00087 0.00000 0.03474 0.03348 2.24783 A24 1.89041 -0.00091 0.00000 -0.02707 -0.02807 1.86235 A25 2.19735 -0.00578 0.00000 -0.01854 -0.01907 2.17829 A26 1.57729 -0.03145 0.00000 -0.02078 -0.02086 1.55643 A27 2.09432 0.00884 0.00000 0.02414 0.02397 2.11828 A28 1.43075 0.00396 0.00000 -0.02382 -0.02416 1.40658 A29 1.95356 -0.00087 0.00000 0.00588 0.00571 1.95928 A30 1.98312 0.02208 0.00000 0.00038 0.00052 1.98365 D1 -0.03216 -0.00150 0.00000 0.00871 0.00866 -0.02350 D2 -3.12450 -0.00373 0.00000 -0.01071 -0.01084 -3.13535 D3 3.09467 0.00088 0.00000 0.01857 0.01862 3.11329 D4 0.00233 -0.00135 0.00000 -0.00085 -0.00089 0.00145 D5 0.00899 0.00143 0.00000 -0.00024 -0.00017 0.00881 D6 -3.13950 0.00172 0.00000 0.00502 0.00510 -3.13440 D7 -3.11836 -0.00087 0.00000 -0.00980 -0.00980 -3.12816 D8 0.01634 -0.00059 0.00000 -0.00454 -0.00453 0.01182 D9 0.04850 -0.00168 0.00000 -0.02793 -0.02784 0.02065 D10 2.95114 -0.00623 0.00000 0.01622 0.01586 2.96700 D11 -3.14042 0.00048 0.00000 -0.00918 -0.00905 3.13372 D12 -0.23778 -0.00407 0.00000 0.03497 0.03466 -0.20312 D13 -0.04119 0.00471 0.00000 0.03771 0.03760 -0.00360 D14 3.04293 0.00066 0.00000 -0.01982 -0.01959 3.02334 D15 -2.95220 0.00607 0.00000 -0.00034 -0.00077 -2.95297 D16 0.13192 0.00202 0.00000 -0.05787 -0.05796 0.07397 D17 -0.22725 0.00364 0.00000 0.07863 0.07796 -0.14929 D18 2.34167 0.00674 0.00000 0.21799 0.21844 2.56011 D19 2.67548 0.00096 0.00000 0.11880 0.11835 2.79382 D20 -1.03879 0.00406 0.00000 0.25816 0.25883 -0.77997 D21 0.01979 -0.00511 0.00000 -0.03019 -0.03030 -0.01051 D22 -3.11122 -0.00316 0.00000 -0.02706 -0.02711 -3.13834 D23 -3.06480 0.00076 0.00000 0.02736 0.02738 -3.03742 D24 0.08737 0.00271 0.00000 0.03048 0.03057 0.11795 D25 0.60930 0.00193 0.00000 -0.05734 -0.05720 0.55210 D26 -0.79307 0.01941 0.00000 -0.01473 -0.01497 -0.80804 D27 -2.84917 0.01087 0.00000 -0.00908 -0.00901 -2.85818 D28 -2.59112 -0.00284 0.00000 -0.11659 -0.11644 -2.70756 D29 2.28969 0.01463 0.00000 -0.07398 -0.07420 2.21549 D30 0.23359 0.00610 0.00000 -0.06833 -0.06824 0.16535 D31 -0.00294 0.00206 0.00000 0.01130 0.01140 0.00846 D32 -3.13740 0.00176 0.00000 0.00586 0.00594 -3.13145 D33 3.12765 0.00003 0.00000 0.00800 0.00803 3.13568 D34 -0.00680 -0.00026 0.00000 0.00256 0.00257 -0.00423 D35 -0.96087 -0.00209 0.00000 -0.03283 -0.03240 -0.99328 D36 3.11890 -0.00120 0.00000 -0.01983 -0.01979 3.09911 D37 1.19052 -0.00217 0.00000 -0.01639 -0.01612 1.17439 D38 2.68897 0.00018 0.00000 0.00949 0.00943 2.69839 D39 0.48556 0.00108 0.00000 0.02249 0.02204 0.50760 D40 -1.44283 0.00010 0.00000 0.02593 0.02571 -1.41712 Item Value Threshold Converged? Maximum Force 0.031445 0.000450 NO RMS Force 0.007627 0.000300 NO Maximum Displacement 0.266953 0.001800 NO RMS Displacement 0.068753 0.001200 NO Predicted change in Energy=-1.464715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949462 0.471463 -0.538784 2 6 0 -1.942942 1.307073 -0.186463 3 6 0 -0.741858 0.813151 0.473660 4 6 0 -0.636990 -0.619603 0.724859 5 6 0 -1.745495 -1.470576 0.302862 6 6 0 -2.845687 -0.952305 -0.292625 7 1 0 0.409672 2.596966 0.174638 8 1 0 -3.860293 0.840582 -1.009041 9 1 0 -2.008868 2.381084 -0.359941 10 6 0 0.361676 1.620523 0.647675 11 1 0 -1.654914 -2.538587 0.499709 12 1 0 -3.679234 -1.582786 -0.600664 13 1 0 1.208546 -0.658472 1.881382 14 8 0 1.394228 -0.101800 -1.770299 15 16 0 1.779826 0.129251 -0.419053 16 6 0 0.521014 -1.164417 1.214956 17 1 0 0.708665 -2.229642 1.163547 18 1 0 1.027418 1.557065 1.503390 19 8 0 3.087986 0.306282 0.118424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354790 0.000000 3 C 2.452613 1.456821 0.000000 4 C 2.852148 2.499621 1.458384 0.000000 5 C 2.435040 2.827323 2.500373 1.459801 0.000000 6 C 1.448613 2.435366 2.851337 2.454446 1.354116 7 H 4.038628 2.707215 2.144162 3.427034 4.605006 8 H 1.089497 2.137868 3.453085 3.940588 3.396308 9 H 2.136201 1.089927 2.181426 3.473179 3.917136 10 C 3.700224 2.470891 1.378375 2.453866 3.756855 11 H 3.437256 3.917001 3.473975 2.183887 1.089772 12 H 2.180902 3.396698 3.939907 3.455428 2.137357 13 H 4.941962 4.251027 2.819828 2.178315 3.446389 14 O 4.551143 3.953500 3.230379 3.258800 4.003673 15 S 4.743164 3.911568 2.761076 2.776746 3.938082 16 C 4.218520 3.760761 2.460719 1.370398 2.462258 17 H 4.855491 4.621893 3.440719 2.143701 2.709217 18 H 4.600498 3.426535 2.178093 2.848552 4.277490 19 O 6.075358 5.138558 3.879537 3.885932 5.153035 6 7 8 9 10 6 C 0.000000 7 H 4.838700 0.000000 8 H 2.181083 4.766401 0.000000 9 H 3.437482 2.486306 2.494444 0.000000 10 C 4.217912 1.086052 4.601960 2.685744 0.000000 11 H 2.135890 5.544556 4.307994 5.006741 4.624579 12 H 1.089585 5.898353 2.464197 4.308171 5.305515 13 H 4.609712 3.761523 6.024519 4.961269 2.726361 14 O 4.569875 3.469217 5.392364 4.442396 3.143112 15 S 4.751959 2.884338 5.715331 4.407771 2.317962 16 C 3.694924 3.904185 5.306791 4.631542 2.846592 17 H 4.047893 4.935937 5.917920 5.564602 3.900038 18 H 4.952126 1.796827 5.542146 3.656507 1.086043 19 O 6.079595 3.524734 7.059407 5.523726 3.072474 11 12 13 14 15 11 H 0.000000 12 H 2.494444 0.000000 13 H 3.693678 5.559254 0.000000 14 O 4.515322 5.413075 3.698532 0.000000 15 S 4.445101 5.724106 2.497774 1.424055 0.000000 16 C 2.671065 4.594953 1.082961 3.286853 2.434783 17 H 2.474395 4.773313 1.798261 3.688517 3.035850 18 H 4.997664 6.036413 2.254837 3.688282 2.510091 19 O 5.543804 7.062643 2.751557 2.569556 1.425309 16 17 18 19 16 C 0.000000 17 H 1.082848 0.000000 18 H 2.783182 3.815265 0.000000 19 O 3.155104 3.631027 2.780023 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 2.857869 0.766506 0.397980 2 6 0 1.794067 1.415482 -0.133630 3 6 0 0.648483 0.688391 -0.664010 4 6 0 0.663359 -0.767740 -0.584344 5 6 0 1.828785 -1.407529 0.018542 6 6 0 2.873023 -0.679674 0.480520 7 1 0 -0.647549 2.392873 -0.775686 8 1 0 3.727591 1.305761 0.771866 9 1 0 1.770539 2.502630 -0.207779 10 6 0 -0.512938 1.342213 -1.015483 11 1 0 1.827677 -2.496151 0.068587 12 1 0 3.748784 -1.153724 0.922690 13 1 0 -1.152085 -1.218038 -1.700792 14 8 0 -1.447247 0.130982 1.730266 15 16 0 -1.825841 0.018726 0.362056 16 6 0 -0.438257 -1.502334 -0.937621 17 1 0 -0.540780 -2.540214 -0.646325 18 1 0 -1.155999 1.032848 -1.834174 19 8 0 -3.134136 -0.038168 -0.200643 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122307 0.6968255 0.6483534 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3714633699 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\mea15\Year 3\Transition state labs\Exercise 3\XylenechelTS2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 -0.024586 -0.003569 0.001967 Ang= -2.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.470040675634E-02 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000418913 -0.000691942 0.000151630 2 6 0.000877890 -0.000202842 -0.000210376 3 6 0.001016641 -0.000291464 -0.002466588 4 6 -0.004502647 -0.000646009 0.006176479 5 6 0.001228928 0.000369687 -0.001588333 6 6 -0.000534417 0.000614342 -0.000195718 7 1 -0.000365104 0.000326276 0.001081343 8 1 0.000056738 -0.000066525 -0.000142320 9 1 0.000197359 -0.000071565 -0.000391823 10 6 -0.001287854 0.001420386 0.000624560 11 1 0.000061709 -0.000002062 -0.000050794 12 1 -0.000070526 0.000065977 0.000128725 13 1 -0.000060598 0.000156793 0.000750867 14 8 0.000319168 -0.000044624 0.000097232 15 16 -0.001133095 -0.000304005 0.001554801 16 6 0.003281599 0.001743217 -0.004959593 17 1 -0.000335282 -0.000393548 0.001142123 18 1 0.001717969 -0.002222750 -0.001574059 19 8 -0.000049564 0.000240659 -0.000128156 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176479 RMS 0.001528114 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 0.003452012 RMS 0.000844457 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36829 0.00686 0.00889 0.00985 0.01157 Eigenvalues --- 0.01331 0.01657 0.02085 0.02569 0.02782 Eigenvalues --- 0.02825 0.02973 0.03200 0.03553 0.04681 Eigenvalues --- 0.05555 0.07079 0.07200 0.08612 0.09183 Eigenvalues --- 0.09983 0.10276 0.10662 0.10956 0.11096 Eigenvalues --- 0.11171 0.14248 0.15250 0.15410 0.15599 Eigenvalues --- 0.16303 0.20935 0.23071 0.25477 0.26300 Eigenvalues --- 0.26503 0.26585 0.27420 0.27882 0.28054 Eigenvalues --- 0.28119 0.33668 0.39570 0.44516 0.47766 Eigenvalues --- 0.49431 0.51308 0.54679 0.58529 0.63824 Eigenvalues --- 0.70052 Eigenvectors required to have negative eigenvalues: R17 A11 A26 D26 A30 1 0.35923 0.34363 0.30945 -0.30242 -0.30003 A12 D29 A9 R7 D20 1 -0.26632 -0.25617 0.19966 -0.19534 0.17989 RFO step: Lambda0=5.552310701D-05 Lambda=-1.82689955D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05353905 RMS(Int)= 0.00250383 Iteration 2 RMS(Cart)= 0.00328052 RMS(Int)= 0.00062792 Iteration 3 RMS(Cart)= 0.00001563 RMS(Int)= 0.00062781 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56018 0.00060 0.00000 0.00107 0.00102 2.56120 R2 2.73748 -0.00027 0.00000 -0.00161 -0.00170 2.73578 R3 2.05885 -0.00001 0.00000 0.00001 0.00001 2.05886 R4 2.75299 -0.00054 0.00000 0.00085 0.00088 2.75387 R5 2.05966 -0.00002 0.00000 -0.00020 -0.00020 2.05947 R6 2.75595 -0.00112 0.00000 0.00681 0.00689 2.76284 R7 2.60475 -0.00021 0.00000 -0.01190 -0.01190 2.59285 R8 2.75862 -0.00052 0.00000 -0.00796 -0.00790 2.75072 R9 2.58968 0.00060 0.00000 0.00753 0.00753 2.59720 R10 2.55891 0.00064 0.00000 0.00291 0.00288 2.56179 R11 2.05937 0.00000 0.00000 0.00027 0.00027 2.05964 R12 2.05902 -0.00002 0.00000 -0.00018 -0.00018 2.05884 R13 2.05234 -0.00019 0.00000 -0.00573 -0.00573 2.04661 R14 2.05232 -0.00006 0.00000 -0.00082 -0.00082 2.05150 R15 2.04650 0.00050 0.00000 0.00912 0.00912 2.05562 R16 2.69107 -0.00017 0.00000 -0.00206 -0.00206 2.68902 R17 4.60107 -0.00153 0.00000 -0.16621 -0.16621 4.43486 R18 2.69344 -0.00006 0.00000 -0.00035 -0.00035 2.69309 R19 2.04629 0.00027 0.00000 0.00401 0.00401 2.05029 A1 2.10458 -0.00004 0.00000 0.00071 0.00063 2.10521 A2 2.12279 0.00007 0.00000 0.00002 0.00003 2.12282 A3 2.05581 -0.00002 0.00000 -0.00068 -0.00067 2.05514 A4 2.11910 -0.00034 0.00000 -0.00021 -0.00018 2.11892 A5 2.11934 0.00019 0.00000 0.00036 0.00031 2.11965 A6 2.04438 0.00016 0.00000 0.00016 0.00012 2.04450 A7 2.06056 0.00042 0.00000 -0.00304 -0.00294 2.05762 A8 2.11610 0.00140 0.00000 0.00603 0.00590 2.12200 A9 2.08994 -0.00183 0.00000 0.00127 0.00104 2.09097 A10 2.05816 0.00031 0.00000 0.00268 0.00232 2.06048 A11 2.10940 -0.00345 0.00000 -0.02831 -0.02885 2.08054 A12 2.10982 0.00304 0.00000 0.01923 0.01837 2.12818 A13 2.11879 -0.00031 0.00000 -0.00068 -0.00057 2.11822 A14 2.04425 0.00012 0.00000 0.00078 0.00071 2.04497 A15 2.12006 0.00019 0.00000 -0.00015 -0.00021 2.11986 A16 2.10494 -0.00004 0.00000 0.00028 0.00023 2.10517 A17 2.05542 -0.00002 0.00000 -0.00005 -0.00003 2.05538 A18 2.12282 0.00007 0.00000 -0.00022 -0.00020 2.12262 A19 2.10252 0.00047 0.00000 0.02021 0.01871 2.12123 A20 2.16038 -0.00008 0.00000 0.00940 0.00790 2.16828 A21 1.94833 0.00017 0.00000 0.00601 0.00444 1.95277 A22 1.99391 0.00017 0.00000 -0.02270 -0.02292 1.97098 A23 2.24783 -0.00034 0.00000 0.00288 0.00258 2.25041 A24 1.86235 0.00031 0.00000 -0.00114 -0.00138 1.86097 A25 2.17829 -0.00053 0.00000 -0.00833 -0.01196 2.16633 A26 1.55643 -0.00033 0.00000 0.05360 0.05405 1.61048 A27 2.11828 0.00037 0.00000 0.00129 0.00019 2.11848 A28 1.40658 -0.00036 0.00000 0.05775 0.05847 1.46505 A29 1.95928 -0.00006 0.00000 -0.01806 -0.01906 1.94021 A30 1.98365 0.00145 0.00000 -0.01959 -0.01988 1.96377 D1 -0.02350 -0.00024 0.00000 -0.00553 -0.00560 -0.02910 D2 -3.13535 -0.00059 0.00000 -0.01863 -0.01855 3.12929 D3 3.11329 0.00014 0.00000 0.00490 0.00483 3.11812 D4 0.00145 -0.00021 0.00000 -0.00820 -0.00812 -0.00667 D5 0.00881 0.00013 0.00000 -0.00514 -0.00522 0.00360 D6 -3.13440 0.00024 0.00000 0.00091 0.00099 -3.13341 D7 -3.12816 -0.00023 0.00000 -0.01518 -0.01526 3.13977 D8 0.01182 -0.00013 0.00000 -0.00914 -0.00905 0.00276 D9 0.02065 -0.00022 0.00000 0.00028 0.00046 0.02111 D10 2.96700 -0.00048 0.00000 0.02517 0.02544 2.99244 D11 3.13372 0.00011 0.00000 0.01285 0.01288 -3.13659 D12 -0.20312 -0.00014 0.00000 0.03773 0.03786 -0.16526 D13 -0.00360 0.00077 0.00000 0.01449 0.01443 0.01083 D14 3.02334 -0.00004 0.00000 -0.04700 -0.04626 2.97707 D15 -2.95297 0.00065 0.00000 -0.01056 -0.01067 -2.96364 D16 0.07397 -0.00015 0.00000 -0.07206 -0.07136 0.00261 D17 -0.14929 0.00106 0.00000 0.05948 0.05919 -0.09009 D18 2.56011 0.00272 0.00000 0.16297 0.16306 2.72317 D19 2.79382 0.00105 0.00000 0.08432 0.08422 2.87805 D20 -0.77997 0.00271 0.00000 0.18780 0.18809 -0.59187 D21 -0.01051 -0.00090 0.00000 -0.02543 -0.02552 -0.03603 D22 -3.13834 -0.00060 0.00000 -0.02096 -0.02119 3.12366 D23 -3.03742 0.00035 0.00000 0.03935 0.04020 -2.99722 D24 0.11795 0.00065 0.00000 0.04383 0.04454 0.16248 D25 0.55210 0.00114 0.00000 0.10517 0.10467 0.65677 D26 -0.80804 0.00173 0.00000 -0.00542 -0.00513 -0.81317 D27 -2.85818 0.00009 0.00000 -0.01855 -0.01860 -2.87678 D28 -2.70756 0.00011 0.00000 0.04064 0.04031 -2.66725 D29 2.21549 0.00070 0.00000 -0.06995 -0.06949 2.14601 D30 0.16535 -0.00094 0.00000 -0.08308 -0.08296 0.08239 D31 0.00846 0.00045 0.00000 0.02090 0.02107 0.02952 D32 -3.13145 0.00034 0.00000 0.01461 0.01462 -3.11684 D33 3.13568 0.00014 0.00000 0.01624 0.01655 -3.13095 D34 -0.00423 0.00003 0.00000 0.00995 0.01010 0.00587 D35 -0.99328 -0.00049 0.00000 -0.05231 -0.05095 -1.04423 D36 3.09911 -0.00007 0.00000 -0.02447 -0.02574 3.07338 D37 1.17439 0.00016 0.00000 -0.02848 -0.02838 1.14601 D38 2.69839 -0.00057 0.00000 -0.02598 -0.02475 2.67364 D39 0.50760 -0.00014 0.00000 0.00185 0.00046 0.50806 D40 -1.41712 0.00009 0.00000 -0.00215 -0.00218 -1.41931 Item Value Threshold Converged? Maximum Force 0.003452 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.273403 0.001800 NO RMS Displacement 0.052433 0.001200 NO Predicted change in Energy=-1.011371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956609 0.474022 -0.540687 2 6 0 -1.956536 1.317218 -0.186022 3 6 0 -0.754807 0.832148 0.480488 4 6 0 -0.645371 -0.603623 0.733713 5 6 0 -1.735535 -1.461609 0.293001 6 6 0 -2.842721 -0.948569 -0.297494 7 1 0 0.367476 2.652576 0.289293 8 1 0 -3.865928 0.835612 -1.019651 9 1 0 -2.023180 2.388814 -0.372988 10 6 0 0.330745 1.645646 0.686378 11 1 0 -1.631148 -2.531357 0.473701 12 1 0 -3.670949 -1.584505 -0.608317 13 1 0 1.205076 -0.611739 1.884912 14 8 0 1.396086 -0.246479 -1.763416 15 16 0 1.770027 0.078493 -0.429476 16 6 0 0.549170 -1.116891 1.179300 17 1 0 0.752958 -2.182105 1.148531 18 1 0 1.071445 1.490320 1.464697 19 8 0 3.073089 0.277280 0.112268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355327 0.000000 3 C 2.453361 1.457285 0.000000 4 C 2.850830 2.500939 1.462032 0.000000 5 C 2.435718 2.828460 2.501659 1.455618 0.000000 6 C 1.447715 2.435476 2.852296 2.451677 1.355639 7 H 4.060111 2.722156 2.147099 3.438925 4.620518 8 H 1.089502 2.138378 3.453911 3.939247 3.396889 9 H 2.136782 1.089823 2.181834 3.475316 3.918167 10 C 3.699336 2.469939 1.372076 2.452398 3.752238 11 H 3.437751 3.918245 3.475800 2.180716 1.089913 12 H 2.179997 3.396696 3.940760 3.452144 2.138529 13 H 4.937816 4.243281 2.810402 2.179330 3.450167 14 O 4.578225 4.021616 3.290119 3.245113 3.938584 15 S 4.744460 3.934588 2.787619 2.766305 3.896518 16 C 4.216615 3.750674 2.446926 1.374380 2.474719 17 H 4.865116 4.622516 3.435893 2.149187 2.728304 18 H 4.612987 3.453043 2.176478 2.804709 4.238619 19 O 6.068139 5.144665 3.885391 3.871580 5.116568 6 7 8 9 10 6 C 0.000000 7 H 4.859828 0.000000 8 H 2.179854 4.789196 0.000000 9 H 3.437364 2.494679 2.495261 0.000000 10 C 4.215310 1.083021 4.602038 2.686171 0.000000 11 H 2.137257 5.558927 4.308226 5.007859 4.619698 12 H 1.089489 5.921776 2.462555 4.307874 5.303175 13 H 4.610966 3.728716 6.020497 4.952077 2.701245 14 O 4.539752 3.698131 5.423366 4.535354 3.273619 15 S 4.727549 3.018225 5.717126 4.441756 2.402631 16 C 3.703266 3.877371 5.304785 4.616984 2.814656 17 H 4.067125 4.925549 5.928046 5.560149 3.878599 18 H 4.937023 1.796660 5.565814 3.709593 1.085607 19 O 6.055363 3.604680 7.052867 5.537690 3.118090 11 12 13 14 15 11 H 0.000000 12 H 2.495612 0.000000 13 H 3.704135 5.562201 0.000000 14 O 4.403352 5.366509 3.671539 0.000000 15 S 4.381214 5.692255 2.480319 1.422967 0.000000 16 C 2.693023 4.606913 1.087786 3.183467 2.346826 17 H 2.502266 4.797353 1.792406 3.555235 2.938510 18 H 4.945702 6.020153 2.147810 3.680024 2.463568 19 O 5.490804 7.033316 2.724353 2.569991 1.425122 16 17 18 19 16 C 0.000000 17 H 1.084969 0.000000 18 H 2.674279 3.699743 0.000000 19 O 3.074482 3.536301 2.703167 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 2.873535 0.678799 0.475539 2 6 0 1.831196 1.408743 0.009039 3 6 0 0.671323 0.772096 -0.601744 4 6 0 0.651247 -0.688033 -0.673564 5 6 0 1.782981 -1.416403 -0.119056 6 6 0 2.848072 -0.767295 0.411977 7 1 0 -0.559763 2.530527 -0.650547 8 1 0 3.751919 1.151969 0.913222 9 1 0 1.831207 2.497351 0.060496 10 6 0 -0.457000 1.486008 -0.917671 11 1 0 1.745087 -2.504693 -0.164860 12 1 0 3.707332 -1.307909 0.807448 13 1 0 -1.176466 -0.952303 -1.830761 14 8 0 -1.448198 -0.146683 1.740981 15 16 0 -1.818941 -0.014143 0.373569 16 6 0 -0.503382 -1.324584 -1.061577 17 1 0 -0.644204 -2.388025 -0.899033 18 1 0 -1.174421 1.189978 -1.676761 19 8 0 -3.122487 0.035858 -0.200226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050319 0.6974185 0.6516680 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4997056357 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\mea15\Year 3\Transition state labs\Exercise 3\XylenechelTS2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998307 -0.057735 -0.000220 0.007051 Ang= -6.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.410771936498E-02 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612123 0.000946830 0.000116398 2 6 -0.000901648 -0.000214322 -0.000571684 3 6 0.000668236 0.000151769 0.000415431 4 6 0.002045863 0.001408191 0.000216838 5 6 -0.000873358 -0.000241841 -0.000488336 6 6 0.000726982 -0.000758839 0.000491831 7 1 -0.000087045 0.000050545 -0.000231751 8 1 0.000034846 0.000053634 -0.000052653 9 1 -0.000069181 0.000029441 0.000077497 10 6 -0.000957296 -0.000038814 0.000049533 11 1 -0.000042423 -0.000005242 0.000010491 12 1 0.000026317 -0.000064857 -0.000025458 13 1 -0.000275218 0.000337497 -0.000869143 14 8 -0.000163862 0.000224136 -0.000374701 15 16 0.000476899 -0.000349160 -0.000849463 16 6 -0.000997728 -0.002624900 0.002085576 17 1 -0.000413755 0.000226879 -0.000493665 18 1 -0.000311724 0.000793678 0.000533548 19 8 0.000501972 0.000075374 -0.000040289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624900 RMS 0.000712673 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 0.003933107 RMS 0.000791323 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29131 0.00543 0.00886 0.00979 0.01155 Eigenvalues --- 0.01271 0.01737 0.02029 0.02514 0.02703 Eigenvalues --- 0.02920 0.03030 0.03113 0.03551 0.03687 Eigenvalues --- 0.05122 0.06726 0.07167 0.08474 0.09170 Eigenvalues --- 0.10010 0.10082 0.10672 0.10957 0.11096 Eigenvalues --- 0.11167 0.14397 0.14876 0.15275 0.15543 Eigenvalues --- 0.16310 0.21323 0.22808 0.25484 0.26300 Eigenvalues --- 0.26523 0.26583 0.27418 0.27884 0.28077 Eigenvalues --- 0.28119 0.33609 0.39681 0.44441 0.47790 Eigenvalues --- 0.49435 0.51304 0.54475 0.58528 0.63852 Eigenvalues --- 0.70084 Eigenvectors required to have negative eigenvalues: A26 R17 A11 D26 A30 1 -0.35050 -0.34371 -0.32554 0.30519 0.29666 D29 A12 A9 R7 D20 1 0.25678 0.24886 -0.19935 0.19484 -0.17540 RFO step: Lambda0=9.387104012D-05 Lambda=-2.87012556D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01789898 RMS(Int)= 0.00025698 Iteration 2 RMS(Cart)= 0.00033568 RMS(Int)= 0.00003343 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56120 -0.00100 0.00000 -0.00151 -0.00151 2.55969 R2 2.73578 0.00023 0.00000 0.00096 0.00095 2.73674 R3 2.05886 0.00001 0.00000 0.00003 0.00003 2.05889 R4 2.75387 0.00062 0.00000 0.00112 0.00112 2.75499 R5 2.05947 0.00002 0.00000 0.00014 0.00014 2.05961 R6 2.76284 0.00153 0.00000 -0.00348 -0.00348 2.75936 R7 2.59285 -0.00054 0.00000 0.00202 0.00202 2.59486 R8 2.75072 0.00066 0.00000 0.00327 0.00327 2.75399 R9 2.59720 -0.00015 0.00000 0.00006 0.00006 2.59726 R10 2.56179 -0.00101 0.00000 -0.00192 -0.00192 2.55986 R11 2.05964 0.00000 0.00000 0.00011 0.00011 2.05975 R12 2.05884 0.00003 0.00000 0.00007 0.00007 2.05890 R13 2.04661 0.00013 0.00000 0.00193 0.00193 2.04855 R14 2.05150 0.00006 0.00000 -0.00008 -0.00008 2.05142 R15 2.05562 -0.00057 0.00000 -0.00310 -0.00310 2.05252 R16 2.68902 0.00034 0.00000 0.00108 0.00108 2.69009 R17 4.43486 0.00127 0.00000 0.03023 0.03023 4.46509 R18 2.69309 0.00045 0.00000 0.00070 0.00070 2.69379 R19 2.05029 -0.00029 0.00000 -0.00147 -0.00147 2.04882 A1 2.10521 0.00007 0.00000 -0.00077 -0.00077 2.10444 A2 2.12282 -0.00010 0.00000 0.00021 0.00021 2.12303 A3 2.05514 0.00003 0.00000 0.00056 0.00056 2.05570 A4 2.11892 0.00044 0.00000 0.00053 0.00053 2.11945 A5 2.11965 -0.00025 0.00000 -0.00032 -0.00032 2.11934 A6 2.04450 -0.00019 0.00000 -0.00022 -0.00022 2.04428 A7 2.05762 -0.00046 0.00000 0.00124 0.00123 2.05885 A8 2.12200 -0.00198 0.00000 -0.00507 -0.00508 2.11691 A9 2.09097 0.00248 0.00000 0.00257 0.00256 2.09353 A10 2.06048 -0.00061 0.00000 -0.00211 -0.00211 2.05837 A11 2.08054 0.00393 0.00000 0.01014 0.01014 2.09068 A12 2.12818 -0.00332 0.00000 -0.00847 -0.00847 2.11971 A13 2.11822 0.00051 0.00000 0.00155 0.00155 2.11977 A14 2.04497 -0.00022 0.00000 -0.00077 -0.00077 2.04420 A15 2.11986 -0.00029 0.00000 -0.00079 -0.00079 2.11907 A16 2.10517 0.00007 0.00000 -0.00049 -0.00049 2.10468 A17 2.05538 0.00002 0.00000 0.00032 0.00032 2.05570 A18 2.12262 -0.00009 0.00000 0.00017 0.00017 2.12279 A19 2.12123 -0.00050 0.00000 -0.00622 -0.00633 2.11490 A20 2.16828 0.00051 0.00000 0.00103 0.00092 2.16920 A21 1.95277 -0.00017 0.00000 -0.00240 -0.00252 1.95024 A22 1.97098 0.00024 0.00000 0.00844 0.00839 1.97937 A23 2.25041 -0.00028 0.00000 -0.00378 -0.00386 2.24655 A24 1.86097 0.00034 0.00000 0.00559 0.00554 1.86651 A25 2.16633 0.00016 0.00000 -0.00039 -0.00053 2.16580 A26 1.61048 0.00042 0.00000 -0.01494 -0.01495 1.59553 A27 2.11848 -0.00049 0.00000 -0.00345 -0.00345 2.11503 A28 1.46505 0.00018 0.00000 -0.00921 -0.00922 1.45583 A29 1.94021 0.00043 0.00000 0.00991 0.00990 1.95011 A30 1.96377 -0.00084 0.00000 0.00929 0.00925 1.97301 D1 -0.02910 0.00018 0.00000 -0.00132 -0.00132 -0.03042 D2 3.12929 0.00034 0.00000 -0.00088 -0.00087 3.12842 D3 3.11812 0.00000 0.00000 -0.00134 -0.00134 3.11678 D4 -0.00667 0.00016 0.00000 -0.00089 -0.00089 -0.00756 D5 0.00360 -0.00015 0.00000 -0.00041 -0.00041 0.00318 D6 -3.13341 -0.00013 0.00000 0.00043 0.00043 -3.13298 D7 3.13977 0.00003 0.00000 -0.00040 -0.00039 3.13938 D8 0.00276 0.00004 0.00000 0.00045 0.00045 0.00322 D9 0.02111 0.00008 0.00000 0.00221 0.00221 0.02332 D10 2.99244 0.00057 0.00000 -0.00596 -0.00594 2.98650 D11 -3.13659 -0.00008 0.00000 0.00178 0.00178 -3.13480 D12 -0.16526 0.00042 0.00000 -0.00638 -0.00637 -0.17163 D13 0.01083 -0.00039 0.00000 -0.00143 -0.00143 0.00939 D14 2.97707 -0.00075 0.00000 -0.00507 -0.00509 2.97198 D15 -2.96364 -0.00042 0.00000 0.00736 0.00738 -2.95626 D16 0.00261 -0.00079 0.00000 0.00372 0.00372 0.00633 D17 -0.09009 -0.00025 0.00000 -0.01473 -0.01475 -0.10484 D18 2.72317 -0.00089 0.00000 -0.04481 -0.04480 2.67838 D19 2.87805 -0.00004 0.00000 -0.02319 -0.02321 2.85484 D20 -0.59187 -0.00068 0.00000 -0.05328 -0.05326 -0.64513 D21 -0.03603 0.00044 0.00000 -0.00024 -0.00023 -0.03626 D22 3.12366 0.00025 0.00000 -0.00016 -0.00016 3.12351 D23 -2.99722 0.00003 0.00000 0.00151 0.00150 -2.99571 D24 0.16248 -0.00015 0.00000 0.00159 0.00158 0.16406 D25 0.65677 -0.00057 0.00000 -0.00811 -0.00811 0.64866 D26 -0.81317 -0.00107 0.00000 0.01312 0.01314 -0.80002 D27 -2.87678 -0.00016 0.00000 0.01365 0.01363 -2.86315 D28 -2.66725 -0.00063 0.00000 -0.01114 -0.01114 -2.67839 D29 2.14601 -0.00113 0.00000 0.01010 0.01011 2.15612 D30 0.08239 -0.00022 0.00000 0.01062 0.01060 0.09299 D31 0.02952 -0.00016 0.00000 0.00120 0.00120 0.03072 D32 -3.11684 -0.00018 0.00000 0.00032 0.00032 -3.11651 D33 -3.13095 0.00003 0.00000 0.00113 0.00112 -3.12983 D34 0.00587 0.00002 0.00000 0.00025 0.00025 0.00612 D35 -1.04423 0.00053 0.00000 0.01137 0.01146 -1.03277 D36 3.07338 0.00041 0.00000 0.01003 0.00998 3.08336 D37 1.14601 -0.00009 0.00000 0.00262 0.00262 1.14863 D38 2.67364 0.00028 0.00000 0.00045 0.00051 2.67415 D39 0.50806 0.00016 0.00000 -0.00089 -0.00096 0.50709 D40 -1.41931 -0.00034 0.00000 -0.00829 -0.00832 -1.42763 Item Value Threshold Converged? Maximum Force 0.003933 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.088297 0.001800 NO RMS Displacement 0.017961 0.001200 NO Predicted change in Energy=-9.777370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949666 0.473079 -0.542978 2 6 0 -1.947819 1.313124 -0.188892 3 6 0 -0.749479 0.826432 0.483805 4 6 0 -0.643380 -0.606885 0.741697 5 6 0 -1.736871 -1.462901 0.299687 6 6 0 -2.840740 -0.949473 -0.294338 7 1 0 0.376659 2.638148 0.257410 8 1 0 -3.856565 0.836352 -1.025282 9 1 0 -2.009903 2.384269 -0.380389 10 6 0 0.338551 1.640734 0.680332 11 1 0 -1.636076 -2.532542 0.483391 12 1 0 -3.669920 -1.584288 -0.605035 13 1 0 1.208784 -0.633703 1.886676 14 8 0 1.377727 -0.199754 -1.764290 15 16 0 1.761771 0.091125 -0.424754 16 6 0 0.544836 -1.134236 1.187850 17 1 0 0.737176 -2.200359 1.144754 18 1 0 1.057763 1.516997 1.483992 19 8 0 3.070439 0.289134 0.104597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354531 0.000000 3 C 2.453562 1.457878 0.000000 4 C 2.852310 2.500798 1.460193 0.000000 5 C 2.434948 2.826574 2.499977 1.457347 0.000000 6 C 1.448220 2.434702 2.851792 2.453391 1.354622 7 H 4.048776 2.712576 2.145170 3.435877 4.613827 8 H 1.089518 2.137796 3.454189 3.940775 3.396352 9 H 2.135940 1.089897 2.182282 3.474689 3.916346 10 C 3.697605 2.467867 1.373143 2.453517 3.752975 11 H 3.436962 3.916414 3.474012 2.181816 1.089972 12 H 2.180682 3.396146 3.940319 3.453831 2.137740 13 H 4.941750 4.249972 2.816884 2.177661 3.447171 14 O 4.546497 3.978684 3.260673 3.245088 3.944142 15 S 4.728373 3.912796 2.769934 2.762712 3.896192 16 C 4.217911 3.754772 2.452580 1.374412 2.470433 17 H 4.856801 4.618698 3.436344 2.146520 2.716412 18 H 4.610626 3.445813 2.177930 2.820597 4.253511 19 O 6.057628 5.130068 3.876114 3.873137 5.120343 6 7 8 9 10 6 C 0.000000 7 H 4.850475 0.000000 8 H 2.180677 4.776186 0.000000 9 H 3.436791 2.483328 2.494413 0.000000 10 C 4.215098 1.084043 4.599473 2.682016 0.000000 11 H 2.135927 5.553215 4.307681 5.006085 4.621057 12 H 1.089524 5.911648 2.463928 4.307617 5.302903 13 H 4.610334 3.748593 6.024809 4.960613 2.717652 14 O 4.529712 3.625340 5.386785 4.479775 3.231634 15 S 4.720483 2.978457 5.699272 4.414295 2.376564 16 C 3.700424 3.889072 5.305987 4.622330 2.828531 17 H 4.054280 4.932393 5.918879 5.557996 3.889548 18 H 4.944114 1.795936 5.559708 3.693055 1.085563 19 O 6.052712 3.577383 7.039848 5.516763 3.101855 11 12 13 14 15 11 H 0.000000 12 H 2.494068 0.000000 13 H 3.697029 5.560035 0.000000 14 O 4.424587 5.360927 3.680544 0.000000 15 S 4.387906 5.687071 2.484730 1.423536 0.000000 16 C 2.684753 4.602298 1.086148 3.206571 2.362824 17 H 2.485975 4.781611 1.796461 3.588212 2.960414 18 H 4.965555 6.027686 2.193279 3.687946 2.484362 19 O 5.500602 7.031765 2.737370 2.568467 1.425493 16 17 18 19 16 C 0.000000 17 H 1.084191 0.000000 18 H 2.716584 3.746544 0.000000 19 O 3.094849 3.567018 2.731528 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 2.860985 0.709228 0.452962 2 6 0 1.811643 1.412205 -0.036383 3 6 0 0.659316 0.744411 -0.629343 4 6 0 0.652576 -0.715532 -0.655488 5 6 0 1.792967 -1.414026 -0.076287 6 6 0 2.850560 -0.738833 0.434215 7 1 0 -0.587850 2.488289 -0.701625 8 1 0 3.733834 1.205373 0.876073 9 1 0 1.799535 2.501883 -0.018156 10 6 0 -0.476880 1.441234 -0.959523 11 1 0 1.766228 -2.503615 -0.087278 12 1 0 3.714757 -1.258309 0.846972 13 1 0 -1.174776 -1.049935 -1.791782 14 8 0 -1.431760 -0.053346 1.741938 15 16 0 -1.812263 -0.005998 0.371014 16 6 0 -0.490663 -1.386653 -1.018266 17 1 0 -0.612677 -2.442928 -0.806447 18 1 0 -1.173083 1.142661 -1.737085 19 8 0 -3.122337 0.015890 -0.190465 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048367 0.7004518 0.6538964 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6543651330 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\mea15\Year 3\Transition state labs\Exercise 3\XylenechelTS2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.019306 -0.000729 -0.002320 Ang= 2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401635154424E-02 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180229 -0.000262241 -0.000031247 2 6 0.000335316 0.000059572 -0.000130337 3 6 -0.000816727 -0.000359225 -0.000107071 4 6 0.000074364 0.000282239 -0.000031027 5 6 0.000276251 -0.000226383 0.000281228 6 6 -0.000198936 0.000193539 -0.000123181 7 1 -0.000030140 0.000085194 0.000110947 8 1 0.000014998 -0.000017085 -0.000048636 9 1 -0.000023187 0.000022908 0.000099790 10 6 0.000436576 0.000378699 0.000034639 11 1 -0.000010987 0.000004772 0.000069097 12 1 0.000008579 0.000001953 -0.000048631 13 1 0.000095125 0.000138764 -0.000320938 14 8 -0.000088257 0.000063381 -0.000192534 15 16 0.000056591 0.000130028 0.000494429 16 6 -0.000357760 -0.000257763 0.000210206 17 1 -0.000006910 0.000045157 -0.000037958 18 1 0.000204086 -0.000259335 -0.000146909 19 8 0.000211248 -0.000024174 -0.000081868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816727 RMS 0.000216593 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 0.000604874 RMS 0.000149790 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29813 0.00771 0.01002 0.01042 0.01185 Eigenvalues --- 0.01320 0.01705 0.02082 0.02531 0.02745 Eigenvalues --- 0.02948 0.03016 0.03068 0.03675 0.04282 Eigenvalues --- 0.05058 0.07036 0.07682 0.08497 0.09297 Eigenvalues --- 0.10010 0.10151 0.10709 0.10957 0.11098 Eigenvalues --- 0.11170 0.14362 0.14822 0.15268 0.15535 Eigenvalues --- 0.16296 0.21339 0.22937 0.25482 0.26300 Eigenvalues --- 0.26529 0.26584 0.27428 0.27884 0.28100 Eigenvalues --- 0.28121 0.33635 0.39743 0.44453 0.47802 Eigenvalues --- 0.49435 0.51308 0.54518 0.58529 0.63860 Eigenvalues --- 0.70094 Eigenvectors required to have negative eigenvalues: R17 A26 D26 A11 A30 1 0.35735 0.32407 -0.31937 0.31500 -0.29683 D29 A12 A9 R7 D20 1 -0.26703 -0.23859 0.19678 -0.19527 0.18581 RFO step: Lambda0=4.825442064D-07 Lambda=-1.57613828D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00377651 RMS(Int)= 0.00000691 Iteration 2 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55969 0.00029 0.00000 0.00077 0.00077 2.56046 R2 2.73674 -0.00006 0.00000 -0.00036 -0.00036 2.73638 R3 2.05889 0.00000 0.00000 0.00002 0.00002 2.05891 R4 2.75499 -0.00010 0.00000 -0.00087 -0.00087 2.75412 R5 2.05961 0.00001 0.00000 -0.00005 -0.00005 2.05956 R6 2.75936 -0.00024 0.00000 -0.00010 -0.00010 2.75927 R7 2.59486 0.00060 0.00000 0.00168 0.00168 2.59655 R8 2.75399 -0.00007 0.00000 -0.00012 -0.00012 2.75386 R9 2.59726 -0.00009 0.00000 -0.00072 -0.00072 2.59655 R10 2.55986 0.00027 0.00000 0.00065 0.00065 2.56052 R11 2.05975 0.00001 0.00000 -0.00016 -0.00016 2.05959 R12 2.05890 0.00001 0.00000 0.00001 0.00001 2.05891 R13 2.04855 0.00003 0.00000 -0.00011 -0.00011 2.04843 R14 2.05142 0.00006 0.00000 0.00027 0.00027 2.05168 R15 2.05252 -0.00008 0.00000 -0.00031 -0.00031 2.05222 R16 2.69009 0.00019 0.00000 0.00024 0.00024 2.69034 R17 4.46509 0.00003 0.00000 0.00738 0.00738 4.47247 R18 2.69379 0.00016 0.00000 0.00015 0.00015 2.69394 R19 2.04882 -0.00004 0.00000 -0.00027 -0.00027 2.04856 A1 2.10444 -0.00001 0.00000 0.00043 0.00042 2.10486 A2 2.12303 0.00002 0.00000 -0.00032 -0.00032 2.12271 A3 2.05570 -0.00001 0.00000 -0.00010 -0.00010 2.05560 A4 2.11945 -0.00008 0.00000 -0.00045 -0.00045 2.11900 A5 2.11934 0.00006 0.00000 0.00025 0.00025 2.11959 A6 2.04428 0.00001 0.00000 0.00018 0.00018 2.04446 A7 2.05885 0.00009 0.00000 0.00007 0.00006 2.05892 A8 2.11691 0.00029 0.00000 0.00168 0.00168 2.11860 A9 2.09353 -0.00039 0.00000 -0.00194 -0.00194 2.09160 A10 2.05837 0.00011 0.00000 0.00085 0.00084 2.05921 A11 2.09068 0.00008 0.00000 0.00098 0.00097 2.09165 A12 2.11971 -0.00019 0.00000 -0.00098 -0.00099 2.11873 A13 2.11977 -0.00009 0.00000 -0.00087 -0.00087 2.11890 A14 2.04420 0.00002 0.00000 0.00046 0.00046 2.04466 A15 2.11907 0.00007 0.00000 0.00042 0.00042 2.11949 A16 2.10468 -0.00002 0.00000 0.00014 0.00014 2.10482 A17 2.05570 0.00000 0.00000 -0.00005 -0.00005 2.05566 A18 2.12279 0.00002 0.00000 -0.00010 -0.00010 2.12269 A19 2.11490 0.00009 0.00000 0.00031 0.00031 2.11520 A20 2.16920 -0.00008 0.00000 -0.00154 -0.00154 2.16766 A21 1.95024 0.00003 0.00000 0.00082 0.00082 1.95106 A22 1.97937 0.00002 0.00000 0.00046 0.00046 1.97983 A23 2.24655 -0.00014 0.00000 -0.00018 -0.00018 2.24638 A24 1.86651 0.00019 0.00000 -0.00017 -0.00017 1.86634 A25 2.16580 0.00010 0.00000 0.00134 0.00132 2.16712 A26 1.59553 0.00019 0.00000 -0.00182 -0.00182 1.59371 A27 2.11503 -0.00014 0.00000 0.00056 0.00056 2.11559 A28 1.45583 -0.00047 0.00000 -0.00531 -0.00531 1.45053 A29 1.95011 0.00009 0.00000 0.00029 0.00028 1.95039 A30 1.97301 0.00013 0.00000 0.00105 0.00105 1.97407 D1 -0.03042 0.00002 0.00000 0.00224 0.00224 -0.02818 D2 3.12842 0.00001 0.00000 0.00349 0.00349 3.13191 D3 3.11678 0.00004 0.00000 0.00183 0.00183 3.11862 D4 -0.00756 0.00003 0.00000 0.00308 0.00308 -0.00448 D5 0.00318 0.00001 0.00000 -0.00129 -0.00129 0.00189 D6 -3.13298 0.00001 0.00000 -0.00157 -0.00157 -3.13454 D7 3.13938 -0.00001 0.00000 -0.00090 -0.00090 3.13848 D8 0.00322 -0.00001 0.00000 -0.00117 -0.00117 0.00204 D9 0.02332 -0.00003 0.00000 0.00089 0.00089 0.02421 D10 2.98650 -0.00015 0.00000 -0.00051 -0.00051 2.98598 D11 -3.13480 -0.00001 0.00000 -0.00031 -0.00031 -3.13512 D12 -0.17163 -0.00014 0.00000 -0.00171 -0.00171 -0.17334 D13 0.00939 0.00000 0.00000 -0.00479 -0.00479 0.00460 D14 2.97198 -0.00002 0.00000 0.00029 0.00030 2.97228 D15 -2.95626 0.00006 0.00000 -0.00379 -0.00380 -2.96006 D16 0.00633 0.00003 0.00000 0.00129 0.00129 0.00762 D17 -0.10484 0.00016 0.00000 0.00340 0.00340 -0.10144 D18 2.67838 0.00033 0.00000 0.00211 0.00211 2.68049 D19 2.85484 0.00008 0.00000 0.00219 0.00219 2.85703 D20 -0.64513 0.00026 0.00000 0.00089 0.00089 -0.64424 D21 -0.03626 0.00003 0.00000 0.00590 0.00590 -0.03036 D22 3.12351 0.00002 0.00000 0.00527 0.00527 3.12878 D23 -2.99571 0.00003 0.00000 0.00051 0.00051 -2.99520 D24 0.16406 0.00002 0.00000 -0.00012 -0.00012 0.16394 D25 0.64866 -0.00010 0.00000 -0.00710 -0.00710 0.64156 D26 -0.80002 0.00034 0.00000 0.00064 0.00064 -0.79938 D27 -2.86315 0.00010 0.00000 0.00043 0.00043 -2.86271 D28 -2.67839 -0.00009 0.00000 -0.00163 -0.00163 -2.68002 D29 2.15612 0.00035 0.00000 0.00611 0.00611 2.16223 D30 0.09299 0.00010 0.00000 0.00590 0.00590 0.09889 D31 0.03072 -0.00004 0.00000 -0.00291 -0.00291 0.02782 D32 -3.11651 -0.00004 0.00000 -0.00262 -0.00262 -3.11913 D33 -3.12983 -0.00003 0.00000 -0.00225 -0.00225 -3.13208 D34 0.00612 -0.00004 0.00000 -0.00197 -0.00197 0.00415 D35 -1.03277 0.00015 0.00000 0.00488 0.00489 -1.02789 D36 3.08336 0.00005 0.00000 0.00305 0.00305 3.08640 D37 1.14863 0.00013 0.00000 0.00488 0.00488 1.15352 D38 2.67415 0.00011 0.00000 0.00481 0.00482 2.67897 D39 0.50709 0.00001 0.00000 0.00298 0.00298 0.51007 D40 -1.42763 0.00010 0.00000 0.00481 0.00482 -1.42281 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.020464 0.001800 NO RMS Displacement 0.003778 0.001200 NO Predicted change in Energy=-7.635987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948730 0.471775 -0.545441 2 6 0 -1.947168 1.312627 -0.190902 3 6 0 -0.749889 0.826300 0.482946 4 6 0 -0.643556 -0.606991 0.740603 5 6 0 -1.738322 -1.463495 0.302930 6 6 0 -2.841317 -0.950127 -0.293555 7 1 0 0.379459 2.637610 0.260455 8 1 0 -3.854476 0.834551 -1.030301 9 1 0 -2.009679 2.383793 -0.381993 10 6 0 0.340058 1.639221 0.680795 11 1 0 -1.639289 -2.532437 0.491105 12 1 0 -3.670857 -1.584843 -0.603505 13 1 0 1.210208 -0.633638 1.883504 14 8 0 1.375044 -0.188925 -1.764898 15 16 0 1.762044 0.095535 -0.424699 16 6 0 0.543328 -1.135014 1.188335 17 1 0 0.735906 -2.200935 1.144853 18 1 0 1.058308 1.511915 1.484949 19 8 0 3.072219 0.288332 0.103054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354938 0.000000 3 C 2.453196 1.457417 0.000000 4 C 2.851574 2.500408 1.460142 0.000000 5 C 2.435178 2.827427 2.500513 1.457282 0.000000 6 C 1.448029 2.435179 2.851792 2.453035 1.354968 7 H 4.051808 2.715234 2.146106 3.435773 4.615827 8 H 1.089528 2.137983 3.453759 3.940070 3.396561 9 H 2.136432 1.089871 2.181966 3.474377 3.917190 10 C 3.699015 2.469397 1.374034 2.452864 3.753571 11 H 3.437202 3.917199 3.474509 2.181990 1.089888 12 H 2.180485 3.396568 3.940309 3.453603 2.137999 13 H 4.941506 4.249722 2.816906 2.177929 3.446840 14 O 4.540774 3.971048 3.255583 3.244544 3.948860 15 S 4.727317 3.910784 2.769050 2.763762 3.900331 16 C 4.216897 3.754440 2.452903 1.374033 2.469367 17 H 4.855617 4.618252 3.436548 2.146391 2.715595 18 H 4.610936 3.446895 2.177993 2.817827 4.251044 19 O 6.058549 5.131261 3.878431 3.874926 5.123490 6 7 8 9 10 6 C 0.000000 7 H 4.853058 0.000000 8 H 2.180450 4.779464 0.000000 9 H 3.437217 2.486995 2.494740 0.000000 10 C 4.216067 1.083983 4.601028 2.684244 0.000000 11 H 2.136415 5.554992 4.307939 5.006876 4.621313 12 H 1.089528 5.914439 2.463603 4.307975 5.303909 13 H 4.610271 3.745063 6.024688 4.960347 2.714694 14 O 4.530119 3.616980 5.379129 4.470756 3.224086 15 S 4.722450 2.973739 5.697210 4.411784 2.372156 16 C 3.699460 3.888510 5.304924 4.622313 2.827595 17 H 4.053401 4.931606 5.917523 5.557808 3.888296 18 H 4.942853 1.796500 5.560643 3.695699 1.085705 19 O 6.054831 3.576987 7.040025 5.518325 3.102159 11 12 13 14 15 11 H 0.000000 12 H 2.494669 0.000000 13 H 3.696464 5.560108 0.000000 14 O 4.434840 5.362699 3.679101 0.000000 15 S 4.394770 5.689644 2.482744 1.423665 0.000000 16 C 2.683793 4.601347 1.085986 3.210673 2.366727 17 H 2.485726 4.780783 1.796382 3.594904 2.964832 18 H 4.962010 6.026321 2.187537 3.681669 2.479542 19 O 5.505055 7.033994 2.736260 2.568544 1.425571 16 17 18 19 16 C 0.000000 17 H 1.084050 0.000000 18 H 2.712824 3.742307 0.000000 19 O 3.098231 3.569335 2.731780 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 2.859168 0.714570 0.449561 2 6 0 1.808967 1.413019 -0.045517 3 6 0 0.658538 0.739301 -0.634314 4 6 0 0.653646 -0.720758 -0.649064 5 6 0 1.796522 -1.414283 -0.068952 6 6 0 2.852333 -0.733402 0.438590 7 1 0 -0.594249 2.479516 -0.723480 8 1 0 3.730228 1.215043 0.871289 9 1 0 1.795732 2.502768 -0.036025 10 6 0 -0.480514 1.430240 -0.970669 11 1 0 1.773126 -2.503896 -0.076120 12 1 0 3.717717 -1.248470 0.854386 13 1 0 -1.175081 -1.066055 -1.780391 14 8 0 -1.429417 -0.032390 1.741346 15 16 0 -1.812748 -0.002703 0.370581 16 6 0 -0.487300 -1.397102 -1.007908 17 1 0 -0.608016 -2.451653 -0.787645 18 1 0 -1.175226 1.121206 -1.745671 19 8 0 -3.124135 0.008050 -0.188347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057796 0.7003476 0.6537788 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6586473800 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\mea15\Year 3\Transition state labs\Exercise 3\XylenechelTS2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004228 -0.000090 -0.000479 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400721885626E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061872 0.000067250 0.000012651 2 6 0.000001460 -0.000105040 -0.000125345 3 6 0.000035944 -0.000083216 -0.000041876 4 6 -0.000226493 0.000176407 0.000434860 5 6 -0.000074547 0.000055713 -0.000145612 6 6 0.000094576 -0.000042207 0.000018554 7 1 -0.000049100 0.000044686 0.000081575 8 1 0.000009300 -0.000002277 -0.000019396 9 1 -0.000012359 0.000001697 0.000013402 10 6 -0.000166733 0.000022303 -0.000042503 11 1 -0.000010445 0.000004731 0.000029805 12 1 0.000000138 -0.000000475 -0.000003352 13 1 0.000025587 0.000092825 -0.000162664 14 8 -0.000017538 0.000070968 -0.000114075 15 16 0.000081113 -0.000047777 0.000192499 16 6 0.000100412 -0.000182818 -0.000054066 17 1 -0.000055456 -0.000014759 0.000045016 18 1 0.000090310 -0.000075274 -0.000032960 19 8 0.000111960 0.000017264 -0.000086515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434860 RMS 0.000101538 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 0.000224269 RMS 0.000072278 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29359 0.00433 0.00957 0.01011 0.01207 Eigenvalues --- 0.01283 0.01822 0.02146 0.02524 0.02737 Eigenvalues --- 0.02853 0.02952 0.03023 0.03678 0.04261 Eigenvalues --- 0.04981 0.06918 0.07935 0.08495 0.09430 Eigenvalues --- 0.10005 0.10205 0.10720 0.10957 0.11101 Eigenvalues --- 0.11172 0.14350 0.14497 0.15257 0.15521 Eigenvalues --- 0.16289 0.21287 0.22753 0.25473 0.26299 Eigenvalues --- 0.26534 0.26584 0.27413 0.27884 0.28006 Eigenvalues --- 0.28119 0.33648 0.39628 0.44432 0.47796 Eigenvalues --- 0.49434 0.51247 0.54480 0.58528 0.63863 Eigenvalues --- 0.70091 Eigenvectors required to have negative eigenvalues: R17 D26 A11 A26 A30 1 0.37171 -0.32018 0.31204 0.31089 -0.29624 D29 A12 R7 A9 D20 1 -0.26855 -0.23664 -0.19266 0.19255 0.18640 RFO step: Lambda0=2.654315413D-07 Lambda=-1.13379144D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00915853 RMS(Int)= 0.00004220 Iteration 2 RMS(Cart)= 0.00004846 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56046 -0.00011 0.00000 -0.00060 -0.00060 2.55986 R2 2.73638 -0.00002 0.00000 0.00030 0.00030 2.73668 R3 2.05891 0.00000 0.00000 0.00002 0.00002 2.05893 R4 2.75412 -0.00001 0.00000 0.00016 0.00016 2.75428 R5 2.05956 0.00000 0.00000 0.00005 0.00005 2.05961 R6 2.75927 -0.00007 0.00000 -0.00046 -0.00046 2.75881 R7 2.59655 -0.00010 0.00000 0.00000 0.00000 2.59655 R8 2.75386 0.00003 0.00000 0.00043 0.00043 2.75430 R9 2.59655 0.00018 0.00000 -0.00040 -0.00040 2.59615 R10 2.56052 -0.00010 0.00000 -0.00073 -0.00073 2.55978 R11 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R12 2.05891 0.00000 0.00000 0.00002 0.00002 2.05893 R13 2.04843 0.00001 0.00000 0.00002 0.00002 2.04845 R14 2.05168 0.00004 0.00000 0.00060 0.00060 2.05228 R15 2.05222 -0.00005 0.00000 -0.00006 -0.00006 2.05216 R16 2.69034 0.00010 0.00000 0.00037 0.00037 2.69071 R17 4.47247 0.00012 0.00000 0.00604 0.00604 4.47850 R18 2.69394 0.00007 0.00000 0.00012 0.00012 2.69406 R19 2.04856 0.00000 0.00000 -0.00019 -0.00019 2.04837 A1 2.10486 -0.00002 0.00000 -0.00008 -0.00008 2.10478 A2 2.12271 0.00001 0.00000 0.00010 0.00010 2.12281 A3 2.05560 0.00001 0.00000 -0.00003 -0.00003 2.05558 A4 2.11900 0.00003 0.00000 0.00018 0.00018 2.11918 A5 2.11959 -0.00002 0.00000 -0.00015 -0.00015 2.11943 A6 2.04446 -0.00001 0.00000 -0.00002 -0.00002 2.04444 A7 2.05892 0.00002 0.00000 0.00001 0.00001 2.05892 A8 2.11860 -0.00008 0.00000 -0.00035 -0.00035 2.11825 A9 2.09160 0.00006 0.00000 -0.00033 -0.00033 2.09127 A10 2.05921 -0.00007 0.00000 -0.00020 -0.00020 2.05901 A11 2.09165 0.00018 0.00000 -0.00133 -0.00133 2.09032 A12 2.11873 -0.00012 0.00000 0.00091 0.00090 2.11963 A13 2.11890 0.00005 0.00000 0.00027 0.00027 2.11916 A14 2.04466 -0.00003 0.00000 -0.00042 -0.00042 2.04424 A15 2.11949 -0.00002 0.00000 0.00015 0.00016 2.11964 A16 2.10482 0.00000 0.00000 -0.00005 -0.00006 2.10477 A17 2.05566 0.00000 0.00000 -0.00007 -0.00007 2.05559 A18 2.12269 0.00000 0.00000 0.00012 0.00012 2.12282 A19 2.11520 -0.00001 0.00000 -0.00012 -0.00013 2.11508 A20 2.16766 0.00000 0.00000 -0.00208 -0.00209 2.16557 A21 1.95106 0.00001 0.00000 -0.00014 -0.00015 1.95091 A22 1.97983 0.00008 0.00000 0.00340 0.00339 1.98322 A23 2.24638 -0.00016 0.00000 -0.00180 -0.00180 2.24458 A24 1.86634 0.00017 0.00000 0.00161 0.00160 1.86794 A25 2.16712 0.00004 0.00000 0.00076 0.00075 2.16787 A26 1.59371 0.00022 0.00000 -0.00103 -0.00103 1.59268 A27 2.11559 -0.00011 0.00000 0.00165 0.00165 2.11724 A28 1.45053 -0.00020 0.00000 -0.00556 -0.00556 1.44497 A29 1.95039 0.00007 0.00000 -0.00205 -0.00204 1.94835 A30 1.97407 -0.00002 0.00000 0.00554 0.00553 1.97960 D1 -0.02818 0.00002 0.00000 0.00251 0.00251 -0.02567 D2 3.13191 0.00002 0.00000 0.00222 0.00222 3.13413 D3 3.11862 0.00002 0.00000 0.00283 0.00283 3.12144 D4 -0.00448 0.00001 0.00000 0.00254 0.00254 -0.00195 D5 0.00189 -0.00001 0.00000 -0.00216 -0.00216 -0.00027 D6 -3.13454 0.00000 0.00000 -0.00234 -0.00234 -3.13688 D7 3.13848 -0.00001 0.00000 -0.00247 -0.00247 3.13601 D8 0.00204 0.00000 0.00000 -0.00264 -0.00264 -0.00060 D9 0.02421 0.00000 0.00000 0.00126 0.00126 0.02547 D10 2.98598 0.00000 0.00000 -0.00300 -0.00300 2.98298 D11 -3.13512 0.00000 0.00000 0.00154 0.00154 -3.13358 D12 -0.17334 0.00000 0.00000 -0.00272 -0.00272 -0.17606 D13 0.00460 -0.00001 0.00000 -0.00524 -0.00524 -0.00064 D14 2.97228 -0.00011 0.00000 -0.00912 -0.00912 2.96316 D15 -2.96006 0.00000 0.00000 -0.00104 -0.00104 -2.96110 D16 0.00762 -0.00010 0.00000 -0.00492 -0.00492 0.00270 D17 -0.10144 0.00009 0.00000 0.00655 0.00655 -0.09489 D18 2.68049 0.00010 0.00000 -0.00174 -0.00173 2.67875 D19 2.85703 0.00009 0.00000 0.00224 0.00224 2.85926 D20 -0.64424 0.00010 0.00000 -0.00604 -0.00604 -0.65028 D21 -0.03036 0.00002 0.00000 0.00575 0.00575 -0.02462 D22 3.12878 0.00000 0.00000 0.00566 0.00566 3.13444 D23 -2.99520 0.00009 0.00000 0.00993 0.00993 -2.98527 D24 0.16394 0.00007 0.00000 0.00984 0.00984 0.17378 D25 0.64156 -0.00001 0.00000 -0.00213 -0.00213 0.63943 D26 -0.79938 0.00008 0.00000 0.00535 0.00535 -0.79403 D27 -2.86271 -0.00001 0.00000 -0.00127 -0.00127 -2.86399 D28 -2.68002 -0.00011 0.00000 -0.00627 -0.00627 -2.68628 D29 2.16223 -0.00002 0.00000 0.00122 0.00122 2.16344 D30 0.09889 -0.00011 0.00000 -0.00541 -0.00541 0.09349 D31 0.02782 -0.00001 0.00000 -0.00209 -0.00209 0.02573 D32 -3.11913 -0.00002 0.00000 -0.00191 -0.00191 -3.12104 D33 -3.13208 0.00001 0.00000 -0.00201 -0.00200 -3.13409 D34 0.00415 0.00000 0.00000 -0.00183 -0.00183 0.00233 D35 -1.02789 0.00009 0.00000 0.01327 0.01328 -1.01461 D36 3.08640 0.00007 0.00000 0.01207 0.01206 3.09847 D37 1.15352 0.00008 0.00000 0.01641 0.01642 1.16993 D38 2.67897 0.00003 0.00000 0.00993 0.00993 2.68890 D39 0.51007 0.00000 0.00000 0.00872 0.00871 0.51879 D40 -1.42281 0.00002 0.00000 0.01306 0.01307 -1.40975 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.047244 0.001800 NO RMS Displacement 0.009164 0.001200 NO Predicted change in Energy=-5.546959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.943733 0.470217 -0.551459 2 6 0 -1.943006 1.310346 -0.194080 3 6 0 -0.749235 0.824099 0.486200 4 6 0 -0.644863 -0.608745 0.745752 5 6 0 -1.741222 -1.464218 0.309288 6 6 0 -2.840427 -0.951055 -0.293454 7 1 0 0.382055 2.634176 0.264194 8 1 0 -3.845739 0.832692 -1.043488 9 1 0 -2.003377 2.381183 -0.387846 10 6 0 0.341772 1.635599 0.684033 11 1 0 -1.645878 -2.532355 0.503877 12 1 0 -3.670233 -1.585123 -0.604050 13 1 0 1.214882 -0.634349 1.879312 14 8 0 1.357950 -0.163924 -1.766683 15 16 0 1.756961 0.101740 -0.425940 16 6 0 0.543279 -1.136750 1.189499 17 1 0 0.735948 -2.202680 1.149174 18 1 0 1.055178 1.509574 1.493115 19 8 0 3.072978 0.284829 0.090788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354619 0.000000 3 C 2.453118 1.457500 0.000000 4 C 2.851616 2.500274 1.459897 0.000000 5 C 2.434945 2.827067 2.500346 1.457511 0.000000 6 C 1.448189 2.434990 2.851686 2.453084 1.354580 7 H 4.050786 2.714488 2.146039 3.435548 4.615969 8 H 1.089539 2.137766 3.453745 3.940142 3.396291 9 H 2.136078 1.089900 2.182049 3.474229 3.916865 10 C 3.698526 2.469227 1.374033 2.452414 3.753420 11 H 3.437091 3.916859 3.474199 2.181928 1.089895 12 H 2.180595 3.396342 3.940206 3.453714 2.137730 13 H 4.941942 4.248888 2.815242 2.178134 3.448508 14 O 4.514795 3.942444 3.239121 3.243679 3.950353 15 S 4.716784 3.899262 2.763118 2.765215 3.902573 16 C 4.215748 3.752891 2.451561 1.373821 2.470011 17 H 4.855572 4.617627 3.436086 2.147095 2.717923 18 H 4.609971 3.446074 2.177076 2.817085 4.250263 19 O 6.053730 5.127663 3.880267 3.879406 5.126736 6 7 8 9 10 6 C 0.000000 7 H 4.852755 0.000000 8 H 2.180586 4.778035 0.000000 9 H 3.437058 2.485849 2.494392 0.000000 10 C 4.215762 1.083994 4.600461 2.684128 0.000000 11 H 2.136163 5.555448 4.307814 5.006579 4.621152 12 H 1.089537 5.914167 2.463684 4.307754 5.303621 13 H 4.611588 3.739714 6.025351 4.958894 2.709922 14 O 4.518445 3.592520 5.347394 4.435908 3.205762 15 S 4.718252 2.963087 5.683828 4.397437 2.363794 16 C 3.699068 3.886138 5.303623 4.620533 2.825247 17 H 4.054405 4.929868 5.917187 5.556809 3.886401 18 H 4.941888 1.796683 5.559812 3.694925 1.086022 19 O 6.053379 3.576390 7.032451 5.512999 3.104191 11 12 13 14 15 11 H 0.000000 12 H 2.494547 0.000000 13 H 3.698405 5.561961 0.000000 14 O 4.448358 5.352957 3.679001 0.000000 15 S 4.402537 5.686095 2.479892 1.423861 0.000000 16 C 2.685182 4.601255 1.085955 3.217001 2.369922 17 H 2.489616 4.782217 1.795032 3.611874 2.972172 18 H 4.960996 6.025343 2.184276 3.676758 2.481384 19 O 5.511331 7.032099 2.737923 2.567664 1.425633 16 17 18 19 16 C 0.000000 17 H 1.083952 0.000000 18 H 2.712426 3.741795 0.000000 19 O 3.102810 3.573456 2.745549 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 2.850677 0.727336 0.442435 2 6 0 1.799387 1.412992 -0.067132 3 6 0 0.654388 0.725109 -0.650313 4 6 0 0.655556 -0.734763 -0.641734 5 6 0 1.801983 -1.414029 -0.051277 6 6 0 2.852068 -0.720830 0.450405 7 1 0 -0.605140 2.458555 -0.769620 8 1 0 3.716548 1.238227 0.862382 9 1 0 1.780933 2.502714 -0.073811 10 6 0 -0.487600 1.405454 -0.998106 11 1 0 1.785380 -2.503785 -0.046026 12 1 0 3.719155 -1.225421 0.875420 13 1 0 -1.178526 -1.102415 -1.757639 14 8 0 -1.415400 0.017652 1.738700 15 16 0 -1.809627 0.003145 0.370579 16 6 0 -0.484850 -1.419760 -0.984720 17 1 0 -0.602611 -2.471270 -0.749326 18 1 0 -1.176710 1.081809 -1.772589 19 8 0 -3.126433 -0.007376 -0.175625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0059084 0.7018123 0.6552427 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7677951451 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\mea15\Year 3\Transition state labs\Exercise 3\XylenechelTS2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009737 -0.000607 -0.000943 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400538136233E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225147 -0.000320588 -0.000097676 2 6 0.000317501 0.000154289 0.000158629 3 6 -0.000700395 -0.000338755 -0.000362100 4 6 -0.000420553 0.000235981 0.000043757 5 6 0.000412255 -0.000098855 0.000247471 6 6 -0.000266716 0.000242143 -0.000185886 7 1 0.000001668 0.000054714 0.000000871 8 1 -0.000017562 -0.000005796 0.000023282 9 1 0.000023809 0.000005489 -0.000014833 10 6 0.000457306 0.000319314 0.000258379 11 1 0.000017663 -0.000008767 -0.000012188 12 1 -0.000012465 0.000006664 -0.000000442 13 1 -0.000074382 0.000068335 0.000002799 14 8 0.000049262 -0.000042732 -0.000134135 15 16 -0.000093464 -0.000060399 0.000230780 16 6 0.000515819 -0.000209114 0.000087267 17 1 -0.000131118 -0.000030559 -0.000132180 18 1 0.000118295 -0.000047154 -0.000104492 19 8 0.000028225 0.000075791 -0.000009305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700395 RMS 0.000211806 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 0.000673695 RMS 0.000111866 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29242 0.00743 0.00855 0.01091 0.01099 Eigenvalues --- 0.01252 0.01728 0.02106 0.02482 0.02526 Eigenvalues --- 0.02812 0.02944 0.02998 0.03668 0.04264 Eigenvalues --- 0.04915 0.06837 0.08116 0.08486 0.09558 Eigenvalues --- 0.10017 0.10254 0.10726 0.10957 0.11102 Eigenvalues --- 0.11173 0.14244 0.14356 0.15254 0.15517 Eigenvalues --- 0.16284 0.21268 0.22703 0.25469 0.26299 Eigenvalues --- 0.26537 0.26585 0.27407 0.27884 0.27971 Eigenvalues --- 0.28119 0.33629 0.39586 0.44401 0.47797 Eigenvalues --- 0.49434 0.51220 0.54419 0.58527 0.63853 Eigenvalues --- 0.70119 Eigenvectors required to have negative eigenvalues: R17 D26 A26 A11 A30 1 -0.35658 0.32479 -0.30819 -0.30776 0.30198 D29 A12 D20 R7 A9 1 0.28096 0.23311 -0.19841 0.19520 -0.19237 RFO step: Lambda0=3.151492161D-07 Lambda=-7.07334562D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00319896 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55986 0.00034 0.00000 0.00068 0.00068 2.56054 R2 2.73668 -0.00012 0.00000 -0.00052 -0.00052 2.73617 R3 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R4 2.75428 -0.00012 0.00000 -0.00045 -0.00045 2.75383 R5 2.05961 0.00001 0.00000 -0.00002 -0.00002 2.05959 R6 2.75881 -0.00003 0.00000 0.00006 0.00006 2.75887 R7 2.59655 0.00067 0.00000 0.00056 0.00056 2.59711 R8 2.75430 -0.00015 0.00000 -0.00053 -0.00053 2.75377 R9 2.59615 0.00035 0.00000 0.00117 0.00117 2.59732 R10 2.55978 0.00035 0.00000 0.00078 0.00078 2.56056 R11 2.05960 0.00001 0.00000 -0.00002 -0.00002 2.05958 R12 2.05893 0.00001 0.00000 -0.00001 -0.00001 2.05892 R13 2.04845 0.00005 0.00000 -0.00002 -0.00002 2.04843 R14 2.05228 0.00001 0.00000 -0.00029 -0.00029 2.05200 R15 2.05216 -0.00001 0.00000 -0.00015 -0.00015 2.05201 R16 2.69071 0.00012 0.00000 0.00007 0.00007 2.69078 R17 4.47850 -0.00008 0.00000 -0.00486 -0.00486 4.47364 R18 2.69406 0.00003 0.00000 0.00002 0.00002 2.69408 R19 2.04837 0.00001 0.00000 0.00010 0.00010 2.04847 A1 2.10478 -0.00003 0.00000 0.00002 0.00002 2.10480 A2 2.12281 0.00003 0.00000 -0.00016 -0.00016 2.12265 A3 2.05558 0.00001 0.00000 0.00014 0.00014 2.05572 A4 2.11918 -0.00003 0.00000 -0.00013 -0.00013 2.11905 A5 2.11943 0.00003 0.00000 -0.00003 -0.00003 2.11941 A6 2.04444 0.00000 0.00000 0.00016 0.00016 2.04460 A7 2.05892 0.00006 0.00000 0.00010 0.00010 2.05902 A8 2.11825 0.00009 0.00000 0.00022 0.00022 2.11847 A9 2.09127 -0.00015 0.00000 -0.00009 -0.00009 2.09118 A10 2.05901 0.00005 0.00000 0.00017 0.00017 2.05917 A11 2.09032 0.00005 0.00000 0.00089 0.00089 2.09121 A12 2.11963 -0.00010 0.00000 -0.00107 -0.00107 2.11856 A13 2.11916 -0.00003 0.00000 -0.00015 -0.00015 2.11901 A14 2.04424 0.00000 0.00000 0.00035 0.00035 2.04459 A15 2.11964 0.00002 0.00000 -0.00019 -0.00019 2.11945 A16 2.10477 -0.00002 0.00000 -0.00001 -0.00001 2.10476 A17 2.05559 0.00000 0.00000 0.00015 0.00015 2.05575 A18 2.12282 0.00002 0.00000 -0.00015 -0.00015 2.12267 A19 2.11508 -0.00001 0.00000 0.00013 0.00013 2.11521 A20 2.16557 0.00009 0.00000 0.00116 0.00116 2.16673 A21 1.95091 -0.00003 0.00000 0.00003 0.00002 1.95094 A22 1.98322 0.00007 0.00000 -0.00103 -0.00103 1.98219 A23 2.24458 -0.00009 0.00000 -0.00004 -0.00004 2.24453 A24 1.86794 0.00007 0.00000 0.00045 0.00045 1.86839 A25 2.16787 -0.00007 0.00000 -0.00096 -0.00096 2.16691 A26 1.59268 0.00012 0.00000 0.00174 0.00174 1.59442 A27 2.11724 -0.00007 0.00000 -0.00197 -0.00197 2.11527 A28 1.44497 -0.00009 0.00000 0.00198 0.00198 1.44695 A29 1.94835 0.00012 0.00000 0.00257 0.00257 1.95092 A30 1.97960 0.00000 0.00000 -0.00280 -0.00280 1.97680 D1 -0.02567 0.00000 0.00000 -0.00002 -0.00002 -0.02568 D2 3.13413 -0.00003 0.00000 -0.00042 -0.00042 3.13372 D3 3.12144 0.00000 0.00000 -0.00021 -0.00021 3.12123 D4 -0.00195 -0.00003 0.00000 -0.00061 -0.00061 -0.00255 D5 -0.00027 0.00002 0.00000 -0.00031 -0.00031 -0.00059 D6 -3.13688 0.00000 0.00000 -0.00048 -0.00048 -3.13737 D7 3.13601 0.00002 0.00000 -0.00013 -0.00013 3.13589 D8 -0.00060 0.00000 0.00000 -0.00030 -0.00030 -0.00089 D9 0.02547 -0.00002 0.00000 0.00034 0.00034 0.02581 D10 2.98298 -0.00004 0.00000 0.00177 0.00177 2.98475 D11 -3.13358 0.00000 0.00000 0.00071 0.00071 -3.13286 D12 -0.17606 -0.00002 0.00000 0.00215 0.00215 -0.17391 D13 -0.00064 0.00004 0.00000 -0.00033 -0.00033 -0.00097 D14 2.96316 0.00002 0.00000 -0.00050 -0.00050 2.96266 D15 -2.96110 0.00003 0.00000 -0.00177 -0.00177 -2.96287 D16 0.00270 0.00001 0.00000 -0.00194 -0.00194 0.00076 D17 -0.09489 0.00001 0.00000 0.00083 0.00083 -0.09406 D18 2.67875 0.00013 0.00000 0.00540 0.00540 2.68415 D19 2.85926 0.00001 0.00000 0.00231 0.00231 2.86157 D20 -0.65028 0.00014 0.00000 0.00688 0.00688 -0.64340 D21 -0.02462 -0.00003 0.00000 0.00002 0.00002 -0.02460 D22 3.13444 -0.00002 0.00000 0.00010 0.00010 3.13454 D23 -2.98527 -0.00003 0.00000 -0.00002 -0.00002 -2.98530 D24 0.17378 -0.00002 0.00000 0.00006 0.00006 0.17384 D25 0.63943 0.00006 0.00000 0.00329 0.00329 0.64272 D26 -0.79403 0.00008 0.00000 -0.00037 -0.00037 -0.79440 D27 -2.86399 0.00002 0.00000 0.00253 0.00253 -2.86145 D28 -2.68628 0.00006 0.00000 0.00325 0.00325 -2.68303 D29 2.16344 0.00008 0.00000 -0.00041 -0.00041 2.16304 D30 0.09349 0.00002 0.00000 0.00249 0.00249 0.09598 D31 0.02573 0.00000 0.00000 0.00031 0.00031 0.02603 D32 -3.12104 0.00001 0.00000 0.00049 0.00049 -3.12056 D33 -3.13409 -0.00001 0.00000 0.00023 0.00023 -3.13386 D34 0.00233 0.00000 0.00000 0.00041 0.00041 0.00273 D35 -1.01461 -0.00007 0.00000 -0.00604 -0.00604 -1.02065 D36 3.09847 0.00002 0.00000 -0.00471 -0.00472 3.09375 D37 1.16993 -0.00008 0.00000 -0.00827 -0.00826 1.16167 D38 2.68890 -0.00009 0.00000 -0.00525 -0.00525 2.68365 D39 0.51879 0.00000 0.00000 -0.00392 -0.00392 0.51486 D40 -1.40975 -0.00010 0.00000 -0.00747 -0.00747 -1.41722 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.017074 0.001800 NO RMS Displacement 0.003199 0.001200 NO Predicted change in Energy=-3.378795D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945023 0.470238 -0.550776 2 6 0 -1.944238 1.311090 -0.193886 3 6 0 -0.750123 0.825352 0.485647 4 6 0 -0.644762 -0.607523 0.744811 5 6 0 -1.740649 -1.463538 0.309156 6 6 0 -2.840924 -0.950711 -0.292844 7 1 0 0.379423 2.637366 0.267328 8 1 0 -3.847490 0.832444 -1.042144 9 1 0 -2.005098 2.381822 -0.388005 10 6 0 0.340283 1.637812 0.684917 11 1 0 -1.644786 -2.531674 0.503435 12 1 0 -3.670720 -1.585249 -0.602486 13 1 0 1.214295 -0.634964 1.879369 14 8 0 1.364438 -0.172959 -1.766518 15 16 0 1.759026 0.098859 -0.425659 16 6 0 0.544097 -1.136355 1.187581 17 1 0 0.735381 -2.202441 1.143606 18 1 0 1.056936 1.509371 1.490539 19 8 0 3.073223 0.286316 0.094161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354981 0.000000 3 C 2.453134 1.457264 0.000000 4 C 2.851547 2.500174 1.459931 0.000000 5 C 2.435054 2.827200 2.500262 1.457233 0.000000 6 C 1.447916 2.435074 2.851648 2.453086 1.354990 7 H 4.051874 2.714982 2.146376 3.436022 4.616694 8 H 1.089533 2.137992 3.453676 3.940074 3.396516 9 H 2.136377 1.089887 2.181933 3.474187 3.916983 10 C 3.699108 2.469429 1.374331 2.452638 3.753645 11 H 3.437071 3.916985 3.474243 2.181896 1.089885 12 H 2.180444 3.396539 3.940167 3.453633 2.138008 13 H 4.942368 4.249923 2.816722 2.178088 3.447289 14 O 4.523625 3.952583 3.246574 3.245382 3.951656 15 S 4.720345 3.903510 2.766604 2.765352 3.902405 16 C 4.216276 3.753698 2.452756 1.374443 2.469564 17 H 4.853815 4.616725 3.436156 2.146531 2.715330 18 H 4.611121 3.447266 2.177877 2.816580 4.249745 19 O 6.055498 5.129137 3.880953 3.878879 5.126556 6 7 8 9 10 6 C 0.000000 7 H 4.853733 0.000000 8 H 2.180429 4.779043 0.000000 9 H 3.437068 2.486103 2.494569 0.000000 10 C 4.216224 1.083983 4.600956 2.684311 0.000000 11 H 2.136411 5.556271 4.307902 5.006689 4.621477 12 H 1.089532 5.915295 2.463694 4.307894 5.304119 13 H 4.611183 3.742169 6.025794 4.960492 2.712218 14 O 4.523459 3.606204 5.357214 4.447581 3.215170 15 S 4.720040 2.971119 5.687813 4.402496 2.369512 16 C 3.699255 3.887795 5.304138 4.621519 2.826697 17 H 4.052181 4.931359 5.915297 5.556216 3.887679 18 H 4.942243 1.796563 5.561124 3.696775 1.085870 19 O 6.054514 3.579662 7.034608 5.514796 3.105559 11 12 13 14 15 11 H 0.000000 12 H 2.494633 0.000000 13 H 3.696627 5.561117 0.000000 14 O 4.446533 5.357457 3.678109 0.000000 15 S 4.401006 5.687673 2.479593 1.423899 0.000000 16 C 2.684433 4.601144 1.085878 3.213688 2.367351 17 H 2.486646 4.779487 1.796578 3.603239 2.967562 18 H 4.960214 6.025625 2.184977 3.678751 2.480783 19 O 5.510733 7.033409 2.737030 2.567685 1.425646 16 17 18 19 16 C 0.000000 17 H 1.084003 0.000000 18 H 2.711947 3.741832 0.000000 19 O 3.100974 3.572219 2.740647 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 2.853234 0.722319 0.447177 2 6 0 1.802652 1.413097 -0.057877 3 6 0 0.656686 0.730749 -0.645056 4 6 0 0.655353 -0.729181 -0.645429 5 6 0 1.800525 -1.414102 -0.059774 6 6 0 2.852312 -0.725597 0.445897 7 1 0 -0.599358 2.467596 -0.757522 8 1 0 3.720024 1.229270 0.869974 9 1 0 1.785814 2.502853 -0.057223 10 6 0 -0.483963 1.415215 -0.990327 11 1 0 1.782272 -2.503833 -0.061193 12 1 0 3.718819 -1.234422 0.867016 13 1 0 -1.178020 -1.089724 -1.764723 14 8 0 -1.421011 -0.000581 1.740018 15 16 0 -1.810951 0.000403 0.370553 16 6 0 -0.486353 -1.411480 -0.991936 17 1 0 -0.603924 -2.463760 -0.759672 18 1 0 -1.176358 1.095252 -1.763196 19 8 0 -3.126079 -0.001394 -0.179813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051172 0.7011153 0.6546265 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7070315171 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\mea15\Year 3\Transition state labs\Exercise 3\XylenechelTS2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003641 0.000268 0.000348 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400214038314E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056131 0.000079011 -0.000004580 2 6 -0.000080650 -0.000041141 -0.000035066 3 6 0.000164283 -0.000018170 -0.000045672 4 6 0.000104874 -0.000000298 0.000176619 5 6 -0.000071279 0.000022604 -0.000045119 6 6 0.000068123 -0.000063125 0.000036035 7 1 0.000014434 -0.000013230 -0.000021266 8 1 -0.000008239 0.000001428 0.000014943 9 1 0.000003345 0.000001170 0.000000879 10 6 -0.000116492 -0.000054269 0.000078063 11 1 0.000008610 -0.000002379 -0.000015188 12 1 -0.000000104 0.000000562 -0.000002263 13 1 -0.000000017 0.000015819 -0.000011015 14 8 0.000011179 -0.000001022 -0.000026893 15 16 -0.000055564 0.000019862 0.000042656 16 6 -0.000138815 0.000052104 -0.000108219 17 1 -0.000024754 -0.000001901 0.000020207 18 1 0.000035228 -0.000032187 -0.000058052 19 8 0.000029707 0.000035160 0.000003929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176619 RMS 0.000056364 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 0.000225931 RMS 0.000046790 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27700 0.00362 0.00920 0.01045 0.01182 Eigenvalues --- 0.01232 0.01689 0.02110 0.02448 0.02532 Eigenvalues --- 0.02799 0.02930 0.02987 0.03693 0.04203 Eigenvalues --- 0.04943 0.06809 0.08195 0.08477 0.09626 Eigenvalues --- 0.10019 0.10360 0.10752 0.10958 0.11111 Eigenvalues --- 0.11174 0.14187 0.14436 0.15269 0.15531 Eigenvalues --- 0.16293 0.21320 0.22695 0.25468 0.26300 Eigenvalues --- 0.26542 0.26585 0.27434 0.27884 0.27975 Eigenvalues --- 0.28119 0.33866 0.39887 0.44443 0.47803 Eigenvalues --- 0.49436 0.51208 0.54496 0.58530 0.63980 Eigenvalues --- 0.70415 Eigenvectors required to have negative eigenvalues: R17 D26 A11 A26 A30 1 0.36791 -0.33240 0.30285 0.30155 -0.30117 D29 A12 R7 A9 D20 1 -0.28954 -0.22865 -0.19041 0.18949 0.18612 RFO step: Lambda0=1.260066704D-07 Lambda=-1.93873153D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00274081 RMS(Int)= 0.00000661 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56054 -0.00006 0.00000 -0.00047 -0.00047 2.56007 R2 2.73617 0.00005 0.00000 0.00044 0.00044 2.73661 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75383 0.00002 0.00000 0.00054 0.00054 2.75437 R5 2.05959 0.00000 0.00000 0.00003 0.00003 2.05962 R6 2.75887 -0.00012 0.00000 0.00017 0.00017 2.75904 R7 2.59711 -0.00011 0.00000 -0.00094 -0.00094 2.59617 R8 2.75377 0.00001 0.00000 0.00053 0.00053 2.75430 R9 2.59732 -0.00023 0.00000 -0.00115 -0.00115 2.59617 R10 2.56056 -0.00007 0.00000 -0.00049 -0.00049 2.56007 R11 2.05958 0.00000 0.00000 0.00003 0.00003 2.05962 R12 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R13 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R14 2.05200 -0.00002 0.00000 -0.00001 -0.00001 2.05199 R15 2.05201 0.00000 0.00000 0.00023 0.00023 2.05225 R16 2.69078 0.00002 0.00000 -0.00011 -0.00011 2.69067 R17 4.47364 0.00001 0.00000 0.00175 0.00175 4.47539 R18 2.69408 0.00003 0.00000 0.00008 0.00008 2.69416 R19 2.04847 0.00000 0.00000 -0.00015 -0.00015 2.04831 A1 2.10480 0.00000 0.00000 -0.00005 -0.00005 2.10475 A2 2.12265 0.00000 0.00000 0.00019 0.00019 2.12285 A3 2.05572 0.00000 0.00000 -0.00014 -0.00014 2.05558 A4 2.11905 -0.00002 0.00000 0.00016 0.00016 2.11921 A5 2.11941 0.00001 0.00000 0.00013 0.00013 2.11953 A6 2.04460 0.00000 0.00000 -0.00028 -0.00028 2.04432 A7 2.05902 0.00001 0.00000 -0.00011 -0.00011 2.05891 A8 2.11847 0.00007 0.00000 -0.00028 -0.00028 2.11819 A9 2.09118 -0.00008 0.00000 0.00060 0.00060 2.09178 A10 2.05917 0.00003 0.00000 -0.00022 -0.00022 2.05896 A11 2.09121 -0.00015 0.00000 -0.00004 -0.00004 2.09118 A12 2.11856 0.00011 0.00000 0.00003 0.00003 2.11859 A13 2.11901 -0.00002 0.00000 0.00019 0.00019 2.11920 A14 2.04459 0.00001 0.00000 -0.00028 -0.00028 2.04430 A15 2.11945 0.00001 0.00000 0.00009 0.00009 2.11954 A16 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A17 2.05575 0.00000 0.00000 -0.00018 -0.00018 2.05557 A18 2.12267 0.00000 0.00000 0.00018 0.00018 2.12284 A19 2.11521 0.00000 0.00000 0.00036 0.00036 2.11556 A20 2.16673 0.00002 0.00000 0.00076 0.00076 2.16749 A21 1.95094 0.00000 0.00000 -0.00014 -0.00014 1.95079 A22 1.98219 0.00002 0.00000 -0.00035 -0.00036 1.98184 A23 2.24453 -0.00003 0.00000 0.00040 0.00040 2.24493 A24 1.86839 0.00004 0.00000 0.00041 0.00041 1.86880 A25 2.16691 -0.00003 0.00000 -0.00049 -0.00049 2.16642 A26 1.59442 -0.00010 0.00000 0.00051 0.00051 1.59493 A27 2.11527 0.00003 0.00000 0.00061 0.00061 2.11588 A28 1.44695 -0.00002 0.00000 -0.00175 -0.00175 1.44520 A29 1.95092 0.00001 0.00000 -0.00005 -0.00005 1.95088 A30 1.97680 0.00010 0.00000 0.00076 0.00076 1.97756 D1 -0.02568 -0.00001 0.00000 -0.00071 -0.00071 -0.02639 D2 3.13372 -0.00002 0.00000 -0.00073 -0.00073 3.13299 D3 3.12123 -0.00001 0.00000 -0.00077 -0.00077 3.12046 D4 -0.00255 -0.00001 0.00000 -0.00079 -0.00079 -0.00334 D5 -0.00059 0.00001 0.00000 0.00004 0.00004 -0.00055 D6 -3.13737 0.00001 0.00000 0.00008 0.00008 -3.13729 D7 3.13589 0.00001 0.00000 0.00010 0.00010 3.13598 D8 -0.00089 0.00001 0.00000 0.00014 0.00014 -0.00076 D9 0.02581 -0.00001 0.00000 0.00052 0.00052 0.02633 D10 2.98475 -0.00003 0.00000 0.00190 0.00190 2.98665 D11 -3.13286 -0.00001 0.00000 0.00054 0.00054 -3.13232 D12 -0.17391 -0.00002 0.00000 0.00191 0.00191 -0.17200 D13 -0.00097 0.00003 0.00000 0.00030 0.00030 -0.00067 D14 2.96266 0.00001 0.00000 -0.00106 -0.00106 2.96159 D15 -2.96287 0.00003 0.00000 -0.00096 -0.00096 -2.96383 D16 0.00076 0.00001 0.00000 -0.00233 -0.00233 -0.00157 D17 -0.09406 -0.00002 0.00000 -0.00030 -0.00030 -0.09436 D18 2.68415 0.00007 0.00000 0.00308 0.00308 2.68723 D19 2.86157 -0.00003 0.00000 0.00103 0.00103 2.86261 D20 -0.64340 0.00006 0.00000 0.00441 0.00441 -0.63899 D21 -0.02460 -0.00003 0.00000 -0.00097 -0.00097 -0.02557 D22 3.13454 -0.00003 0.00000 -0.00086 -0.00086 3.13368 D23 -2.98530 0.00002 0.00000 0.00043 0.00043 -2.98487 D24 0.17384 0.00002 0.00000 0.00054 0.00054 0.17438 D25 0.64272 0.00001 0.00000 0.00072 0.00072 0.64344 D26 -0.79440 0.00009 0.00000 0.00246 0.00246 -0.79193 D27 -2.86145 0.00003 0.00000 0.00096 0.00096 -2.86050 D28 -2.68303 -0.00002 0.00000 -0.00072 -0.00072 -2.68375 D29 2.16304 0.00007 0.00000 0.00102 0.00102 2.16406 D30 0.09598 0.00000 0.00000 -0.00048 -0.00048 0.09550 D31 0.02603 0.00001 0.00000 0.00082 0.00082 0.02685 D32 -3.12056 0.00001 0.00000 0.00078 0.00078 -3.11978 D33 -3.13386 0.00001 0.00000 0.00070 0.00070 -3.13316 D34 0.00273 0.00001 0.00000 0.00066 0.00066 0.00339 D35 -1.02065 -0.00001 0.00000 -0.00641 -0.00641 -1.02707 D36 3.09375 0.00000 0.00000 -0.00595 -0.00595 3.08780 D37 1.16167 0.00000 0.00000 -0.00520 -0.00520 1.15647 D38 2.68365 -0.00004 0.00000 -0.00716 -0.00716 2.67649 D39 0.51486 -0.00002 0.00000 -0.00670 -0.00670 0.50817 D40 -1.41722 -0.00002 0.00000 -0.00595 -0.00595 -1.42316 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.016475 0.001800 NO RMS Displacement 0.002741 0.001200 NO Predicted change in Energy=-9.063819D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945341 0.470639 -0.550156 2 6 0 -1.943819 1.310744 -0.194527 3 6 0 -0.749548 0.824652 0.485093 4 6 0 -0.645031 -0.608243 0.744983 5 6 0 -1.741766 -1.463739 0.309506 6 6 0 -2.841979 -0.950504 -0.291679 7 1 0 0.379461 2.636815 0.267576 8 1 0 -3.848066 0.833125 -1.040847 9 1 0 -2.003646 2.381384 -0.389566 10 6 0 0.340158 1.637104 0.684778 11 1 0 -1.646101 -2.531942 0.503613 12 1 0 -3.672548 -1.584456 -0.600472 13 1 0 1.214392 -0.636051 1.877537 14 8 0 1.370023 -0.175990 -1.767148 15 16 0 1.759308 0.100161 -0.425687 16 6 0 0.543458 -1.137520 1.186324 17 1 0 0.734762 -2.203513 1.142195 18 1 0 1.058712 1.507556 1.488521 19 8 0 3.070861 0.295034 0.098189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354730 0.000000 3 C 2.453278 1.457550 0.000000 4 C 2.851806 2.500409 1.460019 0.000000 5 C 2.435042 2.827124 2.500412 1.457512 0.000000 6 C 1.448151 2.435030 2.851810 2.453241 1.354733 7 H 4.051581 2.714707 2.146139 3.436264 4.616916 8 H 1.089535 2.137881 3.453893 3.940325 3.396400 9 H 2.136241 1.089903 2.182019 3.474321 3.916919 10 C 3.698676 2.469057 1.373832 2.452715 3.753727 11 H 3.437142 3.916922 3.474317 2.181976 1.089903 12 H 2.180545 3.396392 3.940327 3.453852 2.137884 13 H 4.941846 4.249443 2.815958 2.177363 3.447124 14 O 4.530073 3.957912 3.250608 3.249321 3.956516 15 S 4.720855 3.902833 2.765641 2.766434 3.904333 16 C 4.215834 3.753305 2.452287 1.373835 2.469308 17 H 4.853689 4.616452 3.435803 2.146274 2.715480 18 H 4.611273 3.447692 2.177850 2.816416 4.249865 19 O 6.053584 5.124878 3.876302 3.878416 5.128287 6 7 8 9 10 6 C 0.000000 7 H 4.853792 0.000000 8 H 2.180549 4.778834 0.000000 9 H 3.437130 2.485212 2.494626 0.000000 10 C 4.216063 1.083985 4.600586 2.683577 0.000000 11 H 2.136249 5.556498 4.307863 5.006634 4.621580 12 H 1.089538 5.915354 2.463622 4.307854 5.303973 13 H 4.610697 3.741756 6.025274 4.959884 2.711862 14 O 4.529662 3.610150 5.364166 4.451914 3.218675 15 S 4.721621 2.969715 5.688436 4.400581 2.368399 16 C 3.698737 3.888007 5.303698 4.621023 2.826910 17 H 4.052049 4.931528 5.915163 5.555759 3.887838 18 H 4.942324 1.796474 5.561388 3.697138 1.085867 19 O 6.055167 3.571592 7.032674 5.508302 3.098706 11 12 13 14 15 11 H 0.000000 12 H 2.494638 0.000000 13 H 3.696552 5.560772 0.000000 14 O 4.450154 5.363993 3.676901 0.000000 15 S 4.403224 5.689775 2.478666 1.423840 0.000000 16 C 2.684153 4.600772 1.086001 3.214147 2.368275 17 H 2.486798 4.779592 1.796583 3.602593 2.968983 18 H 4.960202 6.025716 2.184175 3.678399 2.477052 19 O 5.514155 7.035210 2.734863 2.567917 1.425690 16 17 18 19 16 C 0.000000 17 H 1.083921 0.000000 18 H 2.711685 3.741245 0.000000 19 O 3.102260 3.576317 2.729831 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 2.853042 0.724648 0.447213 2 6 0 1.801081 1.414180 -0.055993 3 6 0 0.655622 0.730738 -0.643603 4 6 0 0.656547 -0.729279 -0.645626 5 6 0 1.803204 -1.412939 -0.060710 6 6 0 2.854268 -0.723500 0.444500 7 1 0 -0.601552 2.466495 -0.755724 8 1 0 3.719608 1.232331 0.869597 9 1 0 1.782157 2.503917 -0.053719 10 6 0 -0.484987 1.414302 -0.988803 11 1 0 1.786196 -2.502708 -0.062650 12 1 0 3.722019 -1.231284 0.864329 13 1 0 -1.176887 -1.090891 -1.763063 14 8 0 -1.426135 -0.006760 1.741525 15 16 0 -1.811123 -0.000737 0.370734 16 6 0 -0.484140 -1.412607 -0.991053 17 1 0 -0.600723 -2.465032 -0.759330 18 1 0 -1.178949 1.093281 -1.759822 19 8 0 -3.124081 0.003313 -0.184890 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050456 0.7008885 0.6544204 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6984712806 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\mea15\Year 3\Transition state labs\Exercise 3\XylenechelTS2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000436 0.000194 -0.000294 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400300058806E-02 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066205 -0.000103578 -0.000027502 2 6 0.000110733 0.000055481 0.000049620 3 6 -0.000307048 -0.000047755 -0.000004388 4 6 -0.000252516 0.000049934 -0.000220258 5 6 0.000117215 -0.000023163 0.000084934 6 6 -0.000091068 0.000078141 -0.000052795 7 1 -0.000010249 0.000027918 0.000005457 8 1 -0.000001666 -0.000001762 -0.000000199 9 1 -0.000007959 0.000002745 0.000014824 10 6 0.000098907 0.000155749 0.000010919 11 1 0.000005468 -0.000001973 -0.000003860 12 1 0.000005091 -0.000000849 -0.000013710 13 1 0.000029015 -0.000025899 -0.000020984 14 8 -0.000034303 0.000037187 -0.000013673 15 16 0.000205000 -0.000092403 -0.000185700 16 6 0.000197208 -0.000084687 0.000286008 17 1 -0.000028012 -0.000047171 0.000015737 18 1 -0.000031386 0.000047691 0.000096619 19 8 0.000061776 -0.000025605 -0.000021051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307048 RMS 0.000098916 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 0.000483877 RMS 0.000130089 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26614 0.00257 0.00884 0.01096 0.01177 Eigenvalues --- 0.01226 0.01614 0.02087 0.02335 0.02550 Eigenvalues --- 0.02831 0.02963 0.03028 0.03713 0.04325 Eigenvalues --- 0.04960 0.07023 0.08364 0.08485 0.09749 Eigenvalues --- 0.10051 0.10602 0.10871 0.10964 0.11139 Eigenvalues --- 0.11185 0.14112 0.14536 0.15286 0.15546 Eigenvalues --- 0.16307 0.21371 0.22737 0.25467 0.26300 Eigenvalues --- 0.26545 0.26588 0.27446 0.27884 0.27972 Eigenvalues --- 0.28119 0.33991 0.40126 0.44517 0.47808 Eigenvalues --- 0.49438 0.51201 0.54662 0.58533 0.64082 Eigenvalues --- 0.70594 Eigenvectors required to have negative eigenvalues: R17 A26 A11 A30 D26 1 -0.38092 -0.30445 -0.29999 0.28637 0.28534 D29 D20 A12 A9 R7 1 0.26916 -0.23206 0.22994 -0.18816 0.18540 RFO step: Lambda0=2.368727586D-06 Lambda=-4.88450468D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226939 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56007 0.00008 0.00000 0.00026 0.00026 2.56033 R2 2.73661 -0.00008 0.00000 -0.00022 -0.00022 2.73639 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75437 -0.00003 0.00000 -0.00036 -0.00036 2.75401 R5 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R6 2.75904 0.00021 0.00000 -0.00013 -0.00013 2.75891 R7 2.59617 0.00020 0.00000 0.00067 0.00067 2.59683 R8 2.75430 -0.00002 0.00000 -0.00030 -0.00030 2.75399 R9 2.59617 0.00048 0.00000 0.00052 0.00052 2.59669 R10 2.56007 0.00009 0.00000 0.00026 0.00026 2.56033 R11 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R12 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04844 0.00002 0.00000 0.00003 0.00003 2.04846 R14 2.05199 0.00005 0.00000 -0.00001 -0.00001 2.05199 R15 2.05225 -0.00001 0.00000 -0.00011 -0.00011 2.05214 R16 2.69067 0.00002 0.00000 0.00010 0.00010 2.69077 R17 4.47539 0.00023 0.00000 0.00015 0.00015 4.47554 R18 2.69416 0.00005 0.00000 -0.00003 -0.00003 2.69413 R19 2.04831 0.00004 0.00000 0.00006 0.00006 2.04837 A1 2.10475 -0.00001 0.00000 0.00003 0.00003 2.10479 A2 2.12285 0.00001 0.00000 -0.00011 -0.00011 2.12274 A3 2.05558 0.00000 0.00000 0.00007 0.00007 2.05565 A4 2.11921 0.00004 0.00000 -0.00013 -0.00013 2.11907 A5 2.11953 -0.00002 0.00000 -0.00004 -0.00004 2.11949 A6 2.04432 -0.00002 0.00000 0.00017 0.00017 2.04449 A7 2.05891 -0.00001 0.00000 0.00012 0.00012 2.05902 A8 2.11819 -0.00016 0.00000 0.00032 0.00032 2.11851 A9 2.09178 0.00018 0.00000 -0.00054 -0.00054 2.09125 A10 2.05896 -0.00008 0.00000 0.00013 0.00013 2.05909 A11 2.09118 0.00048 0.00000 -0.00009 -0.00009 2.09108 A12 2.11859 -0.00040 0.00000 0.00011 0.00011 2.11871 A13 2.11920 0.00007 0.00000 -0.00015 -0.00015 2.11904 A14 2.04430 -0.00004 0.00000 0.00018 0.00018 2.04449 A15 2.11954 -0.00003 0.00000 -0.00002 -0.00002 2.11952 A16 2.10476 0.00000 0.00000 0.00002 0.00002 2.10479 A17 2.05557 0.00000 0.00000 0.00008 0.00008 2.05564 A18 2.12284 0.00000 0.00000 -0.00010 -0.00010 2.12274 A19 2.11556 -0.00001 0.00000 -0.00033 -0.00033 2.11523 A20 2.16749 -0.00002 0.00000 -0.00051 -0.00051 2.16698 A21 1.95079 0.00000 0.00000 0.00016 0.00016 1.95095 A22 1.98184 0.00000 0.00000 0.00062 0.00062 1.98246 A23 2.24493 -0.00002 0.00000 -0.00031 -0.00031 2.24462 A24 1.86880 0.00004 0.00000 -0.00024 -0.00024 1.86856 A25 2.16642 0.00013 0.00000 0.00017 0.00017 2.16660 A26 1.59493 0.00043 0.00000 -0.00075 -0.00075 1.59418 A27 2.11588 -0.00017 0.00000 0.00000 0.00000 2.11588 A28 1.44520 0.00000 0.00000 0.00047 0.00047 1.44568 A29 1.95088 0.00001 0.00000 -0.00015 -0.00015 1.95073 A30 1.97756 -0.00031 0.00000 0.00034 0.00034 1.97790 D1 -0.02639 0.00003 0.00000 0.00040 0.00040 -0.02599 D2 3.13299 0.00006 0.00000 0.00046 0.00046 3.13345 D3 3.12046 0.00000 0.00000 0.00028 0.00028 3.12074 D4 -0.00334 0.00002 0.00000 0.00034 0.00034 -0.00300 D5 -0.00055 -0.00002 0.00000 0.00037 0.00037 -0.00018 D6 -3.13729 -0.00002 0.00000 0.00035 0.00035 -3.13694 D7 3.13598 0.00002 0.00000 0.00048 0.00048 3.13646 D8 -0.00076 0.00001 0.00000 0.00047 0.00047 -0.00029 D9 0.02633 0.00001 0.00000 -0.00084 -0.00084 0.02549 D10 2.98665 0.00009 0.00000 -0.00153 -0.00153 2.98512 D11 -3.13232 -0.00002 0.00000 -0.00090 -0.00090 -3.13322 D12 -0.17200 0.00007 0.00000 -0.00159 -0.00159 -0.17359 D13 -0.00067 -0.00006 0.00000 0.00053 0.00053 -0.00014 D14 2.96159 -0.00005 0.00000 0.00151 0.00151 2.96311 D15 -2.96383 -0.00010 0.00000 0.00113 0.00113 -2.96271 D16 -0.00157 -0.00009 0.00000 0.00210 0.00210 0.00053 D17 -0.09436 -0.00001 0.00000 -0.00066 -0.00066 -0.09502 D18 2.68723 -0.00012 0.00000 -0.00304 -0.00304 2.68419 D19 2.86261 0.00005 0.00000 -0.00130 -0.00130 2.86131 D20 -0.63899 -0.00006 0.00000 -0.00368 -0.00368 -0.64267 D21 -0.02557 0.00008 0.00000 0.00020 0.00020 -0.02537 D22 3.13368 0.00005 0.00000 -0.00009 -0.00009 3.13360 D23 -2.98487 -0.00003 0.00000 -0.00077 -0.00077 -2.98564 D24 0.17438 -0.00006 0.00000 -0.00106 -0.00106 0.17332 D25 0.64344 -0.00004 0.00000 -0.00173 -0.00173 0.64172 D26 -0.79193 -0.00032 0.00000 -0.00178 -0.00178 -0.79371 D27 -2.86050 -0.00018 0.00000 -0.00166 -0.00166 -2.86216 D28 -2.68375 0.00001 0.00000 -0.00071 -0.00071 -2.68447 D29 2.16406 -0.00027 0.00000 -0.00077 -0.00077 2.16329 D30 0.09550 -0.00013 0.00000 -0.00065 -0.00065 0.09485 D31 0.02685 -0.00004 0.00000 -0.00066 -0.00066 0.02619 D32 -3.11978 -0.00004 0.00000 -0.00065 -0.00065 -3.12043 D33 -3.13316 -0.00001 0.00000 -0.00036 -0.00036 -3.13353 D34 0.00339 0.00000 0.00000 -0.00035 -0.00035 0.00304 D35 -1.02707 0.00009 0.00000 0.00585 0.00585 -1.02122 D36 3.08780 0.00002 0.00000 0.00560 0.00560 3.09340 D37 1.15647 0.00002 0.00000 0.00556 0.00556 1.16203 D38 2.67649 0.00008 0.00000 0.00589 0.00589 2.68238 D39 0.50817 0.00001 0.00000 0.00564 0.00564 0.51381 D40 -1.42316 0.00001 0.00000 0.00560 0.00560 -1.41756 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.011838 0.001800 NO RMS Displacement 0.002269 0.001200 NO Predicted change in Energy=-1.257884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945099 0.470380 -0.550471 2 6 0 -1.944058 1.310912 -0.193965 3 6 0 -0.749794 0.824895 0.485311 4 6 0 -0.644910 -0.607952 0.744944 5 6 0 -1.740980 -1.463785 0.308994 6 6 0 -2.841132 -0.950740 -0.292770 7 1 0 0.380224 2.636426 0.266466 8 1 0 -3.847835 0.832773 -1.041208 9 1 0 -2.004606 2.381670 -0.388079 10 6 0 0.340627 1.637088 0.684570 11 1 0 -1.645047 -2.532002 0.502826 12 1 0 -3.671073 -1.585046 -0.602513 13 1 0 1.214083 -0.634560 1.878811 14 8 0 1.365295 -0.172219 -1.766786 15 16 0 1.758940 0.099619 -0.425659 16 6 0 0.543541 -1.136741 1.187823 17 1 0 0.734939 -2.202805 1.145099 18 1 0 1.057544 1.508573 1.489935 19 8 0 3.072630 0.288770 0.094904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354870 0.000000 3 C 2.453138 1.457359 0.000000 4 C 2.851626 2.500275 1.459952 0.000000 5 C 2.435072 2.827216 2.500318 1.457351 0.000000 6 C 1.448033 2.435071 2.851663 2.453109 1.354868 7 H 4.051779 2.715009 2.146271 3.435962 4.616605 8 H 1.089534 2.137944 3.453720 3.940147 3.396478 9 H 2.136335 1.089894 2.181951 3.474241 3.917005 10 C 3.698990 2.469413 1.374184 2.452577 3.753606 11 H 3.437131 3.917003 3.474268 2.181940 1.089891 12 H 2.180487 3.396479 3.940184 3.453696 2.137945 13 H 4.941770 4.249131 2.815788 2.177663 3.447367 14 O 4.524583 3.952880 3.246502 3.246471 3.952967 15 S 4.720278 3.902962 2.765798 2.765766 3.902998 16 C 4.216054 3.753464 2.452398 1.374109 2.469481 17 H 4.854230 4.616960 3.436090 2.146546 2.715768 18 H 4.611101 3.447348 2.177879 2.816565 4.249855 19 O 6.054961 5.127902 3.879533 3.879016 5.127195 6 7 8 9 10 6 C 0.000000 7 H 4.853621 0.000000 8 H 2.180489 4.779086 0.000000 9 H 3.437123 2.486110 2.494625 0.000000 10 C 4.216116 1.084000 4.600918 2.684231 0.000000 11 H 2.136348 5.556099 4.307903 5.006712 4.621390 12 H 1.089536 5.915147 2.463646 4.307892 5.304005 13 H 4.610911 3.740899 6.025163 4.959474 2.711000 14 O 4.524693 3.604575 5.358470 4.447405 3.214449 15 S 4.720337 2.969055 5.687913 4.401528 2.368128 16 C 3.699022 3.887462 5.303938 4.621227 2.826405 17 H 4.052581 4.931123 5.915783 5.556361 3.887460 18 H 4.942260 1.796579 5.561128 3.696755 1.085864 19 O 6.054689 3.576307 7.034169 5.512878 3.103145 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 3.697059 5.561038 0.000000 14 O 4.447682 5.358789 3.677907 0.000000 15 S 4.401664 5.688095 2.479207 1.423894 0.000000 16 C 2.684379 4.601006 1.085945 3.214856 2.368355 17 H 2.487010 4.780033 1.796470 3.605510 2.969345 18 H 4.960305 6.025665 2.183746 3.677772 2.479235 19 O 5.511772 7.033855 2.736614 2.567761 1.425673 16 17 18 19 16 C 0.000000 17 H 1.083951 0.000000 18 H 2.711670 3.741298 0.000000 19 O 3.102071 3.574304 2.737627 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 2.852991 0.723870 0.446146 2 6 0 1.801830 1.413454 -0.059033 3 6 0 0.656015 0.729822 -0.645251 4 6 0 0.655834 -0.730130 -0.644795 5 6 0 1.801512 -1.413762 -0.058330 6 6 0 2.852874 -0.724163 0.446408 7 1 0 -0.601278 2.465578 -0.758592 8 1 0 3.719835 1.231684 0.867799 9 1 0 1.784178 2.503205 -0.059356 10 6 0 -0.484961 1.413197 -0.991015 11 1 0 1.783688 -2.503507 -0.058329 12 1 0 3.719762 -1.231961 0.867993 13 1 0 -1.177433 -1.091561 -1.763149 14 8 0 -1.421841 0.000777 1.740286 15 16 0 -1.810904 0.000408 0.370577 16 6 0 -0.485171 -1.413208 -0.990756 17 1 0 -0.602340 -2.465544 -0.758788 18 1 0 -1.177509 1.092185 -1.763303 19 8 0 -3.125657 -0.000914 -0.180756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052878 0.7011057 0.6546185 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7117354101 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\mea15\Year 3\Transition state labs\Exercise 3\XylenechelTS2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000926 -0.000169 0.000146 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400182118091E-02 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010926 -0.000019154 -0.000006845 2 6 0.000027523 0.000005967 -0.000003123 3 6 -0.000052480 -0.000029017 -0.000023135 4 6 -0.000094497 0.000034285 0.000015209 5 6 0.000024055 -0.000001326 0.000011269 6 6 -0.000016281 0.000013520 -0.000012260 7 1 -0.000005649 0.000012401 0.000009422 8 1 -0.000002485 -0.000001125 0.000003249 9 1 -0.000000179 0.000000480 0.000002354 10 6 -0.000014846 0.000055760 0.000020286 11 1 0.000004226 -0.000000913 -0.000003795 12 1 0.000001112 0.000000428 -0.000004719 13 1 0.000009474 -0.000017010 -0.000003982 14 8 0.000006417 0.000002310 -0.000020706 15 16 0.000047885 -0.000037361 -0.000050645 16 6 0.000069406 -0.000017286 0.000081475 17 1 -0.000030151 -0.000016971 -0.000015338 18 1 0.000013975 -0.000003875 0.000007040 19 8 0.000023420 0.000018889 -0.000005757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094497 RMS 0.000027375 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 0.000135450 RMS 0.000037272 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26923 0.00528 0.00748 0.01018 0.01105 Eigenvalues --- 0.01227 0.01528 0.01998 0.02223 0.02552 Eigenvalues --- 0.02852 0.02961 0.03139 0.03775 0.04356 Eigenvalues --- 0.05075 0.07278 0.08398 0.08642 0.09828 Eigenvalues --- 0.10049 0.10669 0.10952 0.11057 0.11168 Eigenvalues --- 0.11438 0.14012 0.14806 0.15340 0.15638 Eigenvalues --- 0.16379 0.21385 0.22754 0.25466 0.26302 Eigenvalues --- 0.26546 0.26593 0.27474 0.27884 0.27988 Eigenvalues --- 0.28119 0.34312 0.40654 0.44724 0.47816 Eigenvalues --- 0.49436 0.51192 0.55078 0.58543 0.64335 Eigenvalues --- 0.70944 Eigenvectors required to have negative eigenvalues: R17 A11 A26 D26 D29 1 0.45971 0.28648 0.27650 -0.27188 -0.25948 A30 A12 D20 A9 R7 1 -0.23549 -0.21678 0.20584 0.18162 -0.17965 RFO step: Lambda0=2.148783160D-07 Lambda=-3.53894701D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055848 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56033 0.00001 0.00000 0.00011 0.00011 2.56044 R2 2.73639 -0.00002 0.00000 -0.00012 -0.00012 2.73627 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75401 0.00000 0.00000 -0.00014 -0.00014 2.75387 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75891 0.00004 0.00000 -0.00019 -0.00019 2.75872 R7 2.59683 0.00004 0.00000 0.00026 0.00026 2.59709 R8 2.75399 0.00000 0.00000 -0.00010 -0.00010 2.75390 R9 2.59669 0.00013 0.00000 0.00038 0.00038 2.59707 R10 2.56033 0.00001 0.00000 0.00011 0.00011 2.56044 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04846 0.00001 0.00000 0.00000 0.00000 2.04846 R14 2.05199 0.00001 0.00000 0.00006 0.00006 2.05204 R15 2.05214 0.00000 0.00000 -0.00010 -0.00010 2.05204 R16 2.69077 0.00002 0.00000 0.00005 0.00005 2.69082 R17 4.47554 0.00008 0.00000 -0.00046 -0.00046 4.47508 R18 2.69413 0.00002 0.00000 0.00007 0.00007 2.69420 R19 2.04837 0.00001 0.00000 0.00009 0.00009 2.04846 A1 2.10479 0.00000 0.00000 -0.00003 -0.00003 2.10476 A2 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12272 A3 2.05565 0.00000 0.00000 0.00004 0.00004 2.05569 A4 2.11907 0.00001 0.00000 -0.00004 -0.00004 2.11903 A5 2.11949 -0.00001 0.00000 -0.00001 -0.00001 2.11949 A6 2.04449 -0.00001 0.00000 0.00004 0.00004 2.04453 A7 2.05902 0.00000 0.00000 0.00009 0.00009 2.05912 A8 2.11851 -0.00005 0.00000 0.00003 0.00003 2.11854 A9 2.09125 0.00006 0.00000 -0.00014 -0.00014 2.09110 A10 2.05909 -0.00002 0.00000 -0.00001 -0.00001 2.05908 A11 2.09108 0.00014 0.00000 0.00009 0.00009 2.09118 A12 2.11871 -0.00011 0.00000 -0.00019 -0.00019 2.11851 A13 2.11904 0.00002 0.00000 0.00000 0.00000 2.11905 A14 2.04449 -0.00001 0.00000 0.00004 0.00004 2.04453 A15 2.11952 -0.00001 0.00000 -0.00004 -0.00004 2.11948 A16 2.10479 0.00000 0.00000 -0.00002 -0.00002 2.10477 A17 2.05564 0.00000 0.00000 0.00004 0.00004 2.05568 A18 2.12274 0.00000 0.00000 -0.00002 -0.00002 2.12273 A19 2.11523 0.00000 0.00000 -0.00003 -0.00003 2.11520 A20 2.16698 0.00000 0.00000 -0.00019 -0.00019 2.16679 A21 1.95095 0.00000 0.00000 0.00000 0.00000 1.95095 A22 1.98246 0.00001 0.00000 0.00028 0.00028 1.98274 A23 2.24462 -0.00003 0.00000 -0.00035 -0.00035 2.24427 A24 1.86856 0.00003 0.00000 0.00062 0.00062 1.86918 A25 2.16660 0.00003 0.00000 0.00034 0.00034 2.16694 A26 1.59418 0.00014 0.00000 0.00026 0.00026 1.59444 A27 2.11588 -0.00006 0.00000 -0.00068 -0.00068 2.11520 A28 1.44568 0.00000 0.00000 0.00022 0.00022 1.44590 A29 1.95073 0.00001 0.00000 0.00018 0.00018 1.95090 A30 1.97790 -0.00009 0.00000 0.00015 0.00015 1.97805 D1 -0.02599 0.00001 0.00000 -0.00012 -0.00012 -0.02612 D2 3.13345 0.00001 0.00000 -0.00008 -0.00008 3.13337 D3 3.12074 0.00000 0.00000 -0.00014 -0.00014 3.12060 D4 -0.00300 0.00000 0.00000 -0.00010 -0.00010 -0.00310 D5 -0.00018 0.00000 0.00000 0.00003 0.00003 -0.00015 D6 -3.13694 0.00000 0.00000 0.00014 0.00014 -3.13680 D7 3.13646 0.00001 0.00000 0.00005 0.00005 3.13651 D8 -0.00029 0.00000 0.00000 0.00015 0.00015 -0.00014 D9 0.02549 0.00000 0.00000 0.00018 0.00018 0.02567 D10 2.98512 0.00002 0.00000 0.00005 0.00005 2.98517 D11 -3.13322 -0.00001 0.00000 0.00014 0.00014 -3.13308 D12 -0.17359 0.00002 0.00000 0.00001 0.00001 -0.17358 D13 -0.00014 -0.00001 0.00000 -0.00015 -0.00015 -0.00028 D14 2.96311 -0.00002 0.00000 -0.00088 -0.00088 2.96222 D15 -2.96271 -0.00002 0.00000 -0.00004 -0.00004 -2.96274 D16 0.00053 -0.00003 0.00000 -0.00077 -0.00077 -0.00024 D17 -0.09502 0.00000 0.00000 0.00020 0.00020 -0.09482 D18 2.68419 0.00000 0.00000 -0.00054 -0.00054 2.68365 D19 2.86131 0.00002 0.00000 0.00009 0.00009 2.86140 D20 -0.64267 0.00001 0.00000 -0.00065 -0.00065 -0.64332 D21 -0.02537 0.00002 0.00000 0.00006 0.00006 -0.02531 D22 3.13360 0.00001 0.00000 -0.00006 -0.00006 3.13354 D23 -2.98564 0.00000 0.00000 0.00078 0.00078 -2.98487 D24 0.17332 -0.00001 0.00000 0.00066 0.00066 0.17399 D25 0.64172 0.00000 0.00000 0.00125 0.00125 0.64296 D26 -0.79371 -0.00008 0.00000 0.00083 0.00083 -0.79288 D27 -2.86216 -0.00004 0.00000 0.00071 0.00071 -2.86145 D28 -2.68447 0.00000 0.00000 0.00051 0.00051 -2.68396 D29 2.16329 -0.00008 0.00000 0.00009 0.00009 2.16338 D30 0.09485 -0.00004 0.00000 -0.00003 -0.00003 0.09481 D31 0.02619 -0.00001 0.00000 0.00000 0.00000 0.02619 D32 -3.12043 -0.00001 0.00000 -0.00011 -0.00011 -3.12054 D33 -3.13353 0.00000 0.00000 0.00012 0.00012 -3.13340 D34 0.00304 0.00000 0.00000 0.00001 0.00001 0.00305 D35 -1.02122 0.00002 0.00000 -0.00047 -0.00047 -1.02168 D36 3.09340 0.00000 0.00000 -0.00076 -0.00076 3.09263 D37 1.16203 -0.00001 0.00000 -0.00105 -0.00105 1.16098 D38 2.68238 0.00000 0.00000 -0.00105 -0.00105 2.68133 D39 0.51381 -0.00001 0.00000 -0.00135 -0.00135 0.51246 D40 -1.41756 -0.00002 0.00000 -0.00163 -0.00163 -1.41920 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002534 0.001800 NO RMS Displacement 0.000558 0.001200 YES Predicted change in Energy=-6.950740D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945078 0.470295 -0.550591 2 6 0 -1.943895 1.310823 -0.194256 3 6 0 -0.749874 0.824822 0.485305 4 6 0 -0.645095 -0.607866 0.745281 5 6 0 -1.741178 -1.463692 0.309520 6 6 0 -2.841288 -0.950702 -0.292493 7 1 0 0.380554 2.636199 0.266264 8 1 0 -3.847742 0.832695 -1.041453 9 1 0 -2.004259 2.381523 -0.388734 10 6 0 0.340793 1.636928 0.684511 11 1 0 -1.645348 -2.531883 0.503549 12 1 0 -3.671210 -1.585050 -0.602195 13 1 0 1.214498 -0.635548 1.878775 14 8 0 1.365685 -0.171658 -1.766794 15 16 0 1.758918 0.099739 -0.425430 16 6 0 0.543683 -1.136944 1.187567 17 1 0 0.734352 -2.203158 1.144112 18 1 0 1.057210 1.508624 1.490397 19 8 0 3.072563 0.290110 0.094897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354928 0.000000 3 C 2.453097 1.457286 0.000000 4 C 2.851602 2.500196 1.459850 0.000000 5 C 2.435051 2.827158 2.500176 1.457300 0.000000 6 C 1.447970 2.435048 2.851573 2.453115 1.354925 7 H 4.051940 2.715099 2.146377 3.435895 4.616571 8 H 1.089533 2.137987 3.453670 3.940125 3.396489 9 H 2.136382 1.089891 2.181912 3.474156 3.916944 10 C 3.699115 2.469488 1.374319 2.452503 3.753540 11 H 3.437089 3.916945 3.474144 2.181921 1.089891 12 H 2.180452 3.396485 3.940094 3.453686 2.137984 13 H 4.942346 4.249855 2.816594 2.177996 3.447377 14 O 4.524812 3.952713 3.246615 3.247158 3.953863 15 S 4.720228 3.902690 2.765723 2.765963 3.903222 16 C 4.216143 3.753537 2.452548 1.374313 2.469478 17 H 4.853615 4.616525 3.435931 2.146369 2.715069 18 H 4.611081 3.447290 2.177923 2.816483 4.249719 19 O 6.054842 5.127407 3.879350 3.879477 5.127766 6 7 8 9 10 6 C 0.000000 7 H 4.853693 0.000000 8 H 2.180458 4.779251 0.000000 9 H 3.437092 2.486205 2.494662 0.000000 10 C 4.216160 1.083999 4.601040 2.684315 0.000000 11 H 2.136373 5.556047 4.307895 5.006650 4.621308 12 H 1.089534 5.915231 2.463656 4.307898 5.304047 13 H 4.611196 3.741656 6.025758 4.960314 2.711785 14 O 4.525383 3.603869 5.358606 4.446830 3.214075 15 S 4.720486 2.968495 5.687824 4.401067 2.367699 16 C 3.699094 3.887418 5.304020 4.621293 2.826411 17 H 4.051874 4.931042 5.915124 5.555980 3.887465 18 H 4.942193 1.796605 5.561088 3.696712 1.085895 19 O 6.055024 3.574970 7.033940 5.511989 3.102277 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 3.696763 5.561197 0.000000 14 O 4.448757 5.359503 3.678074 0.000000 15 S 4.401984 5.688238 2.479194 1.423919 0.000000 16 C 2.684323 4.601018 1.085891 3.214921 2.368109 17 H 2.486233 4.779187 1.796573 3.605405 2.969264 18 H 4.960180 6.025589 2.184732 3.678015 2.479465 19 O 5.512651 7.034247 2.737054 2.567598 1.425708 16 17 18 19 16 C 0.000000 17 H 1.084000 0.000000 18 H 2.711909 3.741855 0.000000 19 O 3.102522 3.575537 2.737488 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 2.852851 0.724504 0.445956 2 6 0 1.801402 1.413609 -0.059435 3 6 0 0.655972 0.729400 -0.645551 4 6 0 0.656190 -0.730450 -0.644652 5 6 0 1.802026 -1.413548 -0.058000 6 6 0 2.853205 -0.723466 0.446608 7 1 0 -0.602078 2.464689 -0.759631 8 1 0 3.719518 1.232753 0.867446 9 1 0 1.783341 2.503351 -0.059992 10 6 0 -0.485385 1.412255 -0.991623 11 1 0 1.784530 -2.503298 -0.057593 12 1 0 3.720183 -1.230902 0.868439 13 1 0 -1.177537 -1.093906 -1.762243 14 8 0 -1.422239 0.001839 1.740283 15 16 0 -1.810861 0.000185 0.370423 16 6 0 -0.484991 -1.414154 -0.989597 17 1 0 -0.601220 -2.466351 -0.756297 18 1 0 -1.177378 1.090825 -1.764278 19 8 0 -3.125660 -0.000468 -0.180891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054337 0.7010832 0.6545887 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7104666466 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\mea15\Year 3\Transition state labs\Exercise 3\XylenechelTS2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000275 0.000012 -0.000063 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400175043717E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007709 0.000006122 0.000001688 2 6 -0.000004000 -0.000006984 -0.000002335 3 6 0.000005703 -0.000021049 0.000006658 4 6 0.000005552 0.000012257 -0.000001473 5 6 -0.000005084 0.000004369 0.000002491 6 6 0.000008172 -0.000003645 0.000000271 7 1 -0.000002461 0.000004342 0.000002935 8 1 0.000000131 0.000000219 0.000000414 9 1 -0.000002082 0.000000029 0.000002119 10 6 0.000007496 -0.000012731 -0.000010984 11 1 0.000000228 0.000000065 -0.000001041 12 1 0.000000802 -0.000000579 -0.000000716 13 1 -0.000006114 -0.000001216 0.000002586 14 8 0.000001015 -0.000005902 -0.000007942 15 16 -0.000027504 0.000008311 0.000032235 16 6 -0.000003387 0.000019917 -0.000017125 17 1 -0.000001036 -0.000000481 -0.000000782 18 1 0.000004689 -0.000002369 -0.000003804 19 8 0.000010172 -0.000000673 -0.000005193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032235 RMS 0.000008659 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 0.000034746 RMS 0.000009076 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27390 0.00683 0.00800 0.00995 0.01090 Eigenvalues --- 0.01234 0.01525 0.02075 0.02182 0.02550 Eigenvalues --- 0.02842 0.02958 0.03126 0.03764 0.04373 Eigenvalues --- 0.05174 0.07203 0.08389 0.08680 0.09886 Eigenvalues --- 0.10037 0.10685 0.10954 0.11078 0.11172 Eigenvalues --- 0.11786 0.13967 0.14963 0.15392 0.15741 Eigenvalues --- 0.16466 0.21407 0.22771 0.25464 0.26303 Eigenvalues --- 0.26549 0.26597 0.27493 0.27883 0.27989 Eigenvalues --- 0.28119 0.34459 0.40888 0.44849 0.47821 Eigenvalues --- 0.49436 0.51164 0.55301 0.58549 0.64461 Eigenvalues --- 0.71250 Eigenvectors required to have negative eigenvalues: R17 A11 D26 A26 D29 1 0.45786 0.28022 -0.27789 0.26484 -0.26046 A30 D20 A12 A9 R7 1 -0.24045 0.22686 -0.21033 0.18004 -0.17733 RFO step: Lambda0=1.144186929D-08 Lambda=-2.75452643D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026395 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56044 -0.00001 0.00000 -0.00004 -0.00004 2.56040 R2 2.73627 0.00000 0.00000 0.00003 0.00003 2.73630 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75387 0.00000 0.00000 0.00004 0.00004 2.75392 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75872 -0.00003 0.00000 -0.00001 -0.00001 2.75870 R7 2.59709 0.00000 0.00000 -0.00007 -0.00007 2.59702 R8 2.75390 -0.00001 0.00000 0.00002 0.00002 2.75392 R9 2.59707 -0.00003 0.00000 -0.00007 -0.00007 2.59701 R10 2.56044 -0.00001 0.00000 -0.00004 -0.00004 2.56040 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R14 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R15 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 R16 2.69082 0.00001 0.00000 0.00002 0.00002 2.69083 R17 4.47508 -0.00002 0.00000 -0.00030 -0.00030 4.47478 R18 2.69420 0.00001 0.00000 0.00001 0.00001 2.69420 R19 2.04846 0.00000 0.00000 0.00002 0.00002 2.04848 A1 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A2 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A3 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A4 2.11903 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A7 2.05912 0.00000 0.00000 -0.00001 -0.00001 2.05910 A8 2.11854 0.00001 0.00000 -0.00002 -0.00002 2.11851 A9 2.09110 -0.00001 0.00000 0.00003 0.00003 2.09113 A10 2.05908 0.00001 0.00000 0.00001 0.00001 2.05908 A11 2.09118 -0.00003 0.00000 -0.00002 -0.00002 2.09116 A12 2.11851 0.00002 0.00000 0.00000 0.00000 2.11851 A13 2.11905 -0.00001 0.00000 0.00000 0.00000 2.11905 A14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04452 A15 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A18 2.12273 0.00000 0.00000 0.00001 0.00001 2.12273 A19 2.11520 0.00000 0.00000 0.00001 0.00001 2.11521 A20 2.16679 0.00000 0.00000 0.00008 0.00008 2.16687 A21 1.95095 0.00000 0.00000 -0.00003 -0.00003 1.95092 A22 1.98274 -0.00001 0.00000 -0.00019 -0.00019 1.98255 A23 2.24427 -0.00001 0.00000 -0.00002 -0.00002 2.24425 A24 1.86918 0.00001 0.00000 0.00003 0.00003 1.86921 A25 2.16694 0.00000 0.00000 0.00000 0.00000 2.16694 A26 1.59444 -0.00003 0.00000 0.00003 0.00003 1.59447 A27 2.11520 0.00001 0.00000 0.00000 0.00000 2.11520 A28 1.44590 0.00001 0.00000 0.00024 0.00024 1.44614 A29 1.95090 0.00000 0.00000 -0.00005 -0.00005 1.95085 A30 1.97805 0.00002 0.00000 -0.00013 -0.00013 1.97791 D1 -0.02612 0.00000 0.00000 0.00007 0.00007 -0.02604 D2 3.13337 0.00000 0.00000 0.00007 0.00007 3.13344 D3 3.12060 0.00000 0.00000 0.00005 0.00005 3.12066 D4 -0.00310 0.00000 0.00000 0.00005 0.00005 -0.00305 D5 -0.00015 0.00000 0.00000 0.00008 0.00008 -0.00007 D6 -3.13680 0.00000 0.00000 0.00006 0.00006 -3.13673 D7 3.13651 0.00000 0.00000 0.00009 0.00009 3.13660 D8 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00006 D9 0.02567 0.00000 0.00000 -0.00017 -0.00017 0.02550 D10 2.98517 -0.00001 0.00000 -0.00020 -0.00020 2.98497 D11 -3.13308 0.00000 0.00000 -0.00016 -0.00016 -3.13324 D12 -0.17358 -0.00001 0.00000 -0.00020 -0.00020 -0.17378 D13 -0.00028 0.00001 0.00000 0.00012 0.00012 -0.00017 D14 2.96222 0.00000 0.00000 0.00003 0.00003 2.96225 D15 -2.96274 0.00001 0.00000 0.00016 0.00016 -2.96259 D16 -0.00024 0.00001 0.00000 0.00007 0.00007 -0.00017 D17 -0.09482 0.00001 0.00000 0.00018 0.00018 -0.09463 D18 2.68365 0.00001 0.00000 0.00038 0.00038 2.68403 D19 2.86140 0.00000 0.00000 0.00014 0.00014 2.86154 D20 -0.64332 0.00000 0.00000 0.00034 0.00034 -0.64298 D21 -0.02531 0.00000 0.00000 0.00003 0.00003 -0.02528 D22 3.13354 0.00000 0.00000 -0.00006 -0.00006 3.13348 D23 -2.98487 0.00000 0.00000 0.00012 0.00012 -2.98475 D24 0.17399 0.00000 0.00000 0.00003 0.00003 0.17402 D25 0.64296 0.00000 0.00000 0.00010 0.00010 0.64306 D26 -0.79288 0.00002 0.00000 -0.00022 -0.00022 -0.79310 D27 -2.86145 0.00001 0.00000 -0.00008 -0.00008 -2.86153 D28 -2.68396 0.00000 0.00000 0.00001 0.00001 -2.68395 D29 2.16338 0.00001 0.00000 -0.00031 -0.00031 2.16308 D30 0.09481 0.00001 0.00000 -0.00016 -0.00016 0.09465 D31 0.02619 0.00000 0.00000 -0.00013 -0.00013 0.02606 D32 -3.12054 0.00000 0.00000 -0.00011 -0.00011 -3.12065 D33 -3.13340 0.00000 0.00000 -0.00004 -0.00004 -3.13344 D34 0.00305 0.00000 0.00000 -0.00002 -0.00002 0.00303 D35 -1.02168 0.00000 0.00000 -0.00010 -0.00010 -1.02178 D36 3.09263 0.00000 0.00000 -0.00008 -0.00008 3.09255 D37 1.16098 0.00000 0.00000 -0.00013 -0.00013 1.16085 D38 2.68133 0.00000 0.00000 0.00014 0.00014 2.68147 D39 0.51246 0.00000 0.00000 0.00016 0.00016 0.51262 D40 -1.41920 0.00000 0.00000 0.00011 0.00011 -1.41909 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001294 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-8.051697D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4599 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,16) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0859 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0859 -DE/DX = 0.0 ! ! R16 R(14,15) 1.4239 -DE/DX = 0.0 ! ! R17 R(15,16) 2.3681 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4257 -DE/DX = 0.0 ! ! R19 R(16,17) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5939 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6232 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7823 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4117 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4377 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1431 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9787 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3833 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9764 -DE/DX = 0.0 ! ! A11 A(3,4,16) 119.8156 -DE/DX = 0.0 ! ! A12 A(5,4,16) 121.3819 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4124 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.1429 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.4372 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5943 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.7819 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.6232 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1922 -DE/DX = 0.0 ! ! A20 A(3,10,18) 124.148 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.7813 -DE/DX = 0.0 ! ! A22 A(14,15,16) 113.6026 -DE/DX = 0.0 ! ! A23 A(14,15,19) 128.5874 -DE/DX = 0.0 ! ! A24 A(16,15,19) 107.0961 -DE/DX = 0.0 ! ! A25 A(4,16,13) 124.1563 -DE/DX = 0.0 ! ! A26 A(4,16,15) 91.3546 -DE/DX = 0.0 ! ! A27 A(4,16,17) 121.192 -DE/DX = 0.0 ! ! A28 A(13,16,15) 82.8437 -DE/DX = 0.0 ! ! A29 A(13,16,17) 111.7785 -DE/DX = 0.0 ! ! A30 A(15,16,17) 113.3338 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4963 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5289 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.7974 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1774 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0085 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.7252 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7088 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) -0.0079 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4708 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 171.0376 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5122 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -9.9453 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0162 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 169.723 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -169.7527 -DE/DX = 0.0 ! ! D16 D(10,3,4,16) -0.0136 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.4325 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 153.7619 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 163.9463 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) -36.8593 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.4501 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 179.5387 -DE/DX = 0.0 ! ! D23 D(16,4,5,6) -171.0202 -DE/DX = 0.0 ! ! D24 D(16,4,5,11) 9.9686 -DE/DX = 0.0 ! ! D25 D(3,4,16,13) 36.8391 -DE/DX = 0.0 ! ! D26 D(3,4,16,15) -45.4288 -DE/DX = 0.0 ! ! D27 D(3,4,16,17) -163.949 -DE/DX = 0.0 ! ! D28 D(5,4,16,13) -153.7795 -DE/DX = 0.0 ! ! D29 D(5,4,16,15) 123.9526 -DE/DX = 0.0 ! ! D30 D(5,4,16,17) 5.4324 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.5004 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -178.7939 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) -179.5309 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) 0.1748 -DE/DX = 0.0 ! ! D35 D(14,15,16,4) -58.5381 -DE/DX = 0.0 ! ! D36 D(14,15,16,13) 177.1949 -DE/DX = 0.0 ! ! D37 D(14,15,16,17) 66.5192 -DE/DX = 0.0 ! ! D38 D(19,15,16,4) 153.6287 -DE/DX = 0.0 ! ! D39 D(19,15,16,13) 29.3617 -DE/DX = 0.0 ! ! D40 D(19,15,16,17) -81.314 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945078 0.470295 -0.550591 2 6 0 -1.943895 1.310823 -0.194256 3 6 0 -0.749874 0.824822 0.485305 4 6 0 -0.645095 -0.607866 0.745281 5 6 0 -1.741178 -1.463692 0.309520 6 6 0 -2.841288 -0.950702 -0.292493 7 1 0 0.380554 2.636199 0.266264 8 1 0 -3.847742 0.832695 -1.041453 9 1 0 -2.004259 2.381523 -0.388734 10 6 0 0.340793 1.636928 0.684511 11 1 0 -1.645348 -2.531883 0.503549 12 1 0 -3.671210 -1.585050 -0.602195 13 1 0 1.214498 -0.635548 1.878775 14 8 0 1.365685 -0.171658 -1.766794 15 16 0 1.758918 0.099739 -0.425430 16 6 0 0.543683 -1.136944 1.187567 17 1 0 0.734352 -2.203158 1.144112 18 1 0 1.057210 1.508624 1.490397 19 8 0 3.072563 0.290110 0.094897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354928 0.000000 3 C 2.453097 1.457286 0.000000 4 C 2.851602 2.500196 1.459850 0.000000 5 C 2.435051 2.827158 2.500176 1.457300 0.000000 6 C 1.447970 2.435048 2.851573 2.453115 1.354925 7 H 4.051940 2.715099 2.146377 3.435895 4.616571 8 H 1.089533 2.137987 3.453670 3.940125 3.396489 9 H 2.136382 1.089891 2.181912 3.474156 3.916944 10 C 3.699115 2.469488 1.374319 2.452503 3.753540 11 H 3.437089 3.916945 3.474144 2.181921 1.089891 12 H 2.180452 3.396485 3.940094 3.453686 2.137984 13 H 4.942346 4.249855 2.816594 2.177996 3.447377 14 O 4.524812 3.952713 3.246615 3.247158 3.953863 15 S 4.720228 3.902690 2.765723 2.765963 3.903222 16 C 4.216143 3.753537 2.452548 1.374313 2.469478 17 H 4.853615 4.616525 3.435931 2.146369 2.715069 18 H 4.611081 3.447290 2.177923 2.816483 4.249719 19 O 6.054842 5.127407 3.879350 3.879477 5.127766 6 7 8 9 10 6 C 0.000000 7 H 4.853693 0.000000 8 H 2.180458 4.779251 0.000000 9 H 3.437092 2.486205 2.494662 0.000000 10 C 4.216160 1.083999 4.601040 2.684315 0.000000 11 H 2.136373 5.556047 4.307895 5.006650 4.621308 12 H 1.089534 5.915231 2.463656 4.307898 5.304047 13 H 4.611196 3.741656 6.025758 4.960314 2.711785 14 O 4.525383 3.603869 5.358606 4.446830 3.214075 15 S 4.720486 2.968495 5.687824 4.401067 2.367699 16 C 3.699094 3.887418 5.304020 4.621293 2.826411 17 H 4.051874 4.931042 5.915124 5.555980 3.887465 18 H 4.942193 1.796605 5.561088 3.696712 1.085895 19 O 6.055024 3.574970 7.033940 5.511989 3.102277 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 3.696763 5.561197 0.000000 14 O 4.448757 5.359503 3.678074 0.000000 15 S 4.401984 5.688238 2.479194 1.423919 0.000000 16 C 2.684323 4.601018 1.085891 3.214921 2.368109 17 H 2.486233 4.779187 1.796573 3.605405 2.969264 18 H 4.960180 6.025589 2.184732 3.678015 2.479465 19 O 5.512651 7.034247 2.737054 2.567598 1.425708 16 17 18 19 16 C 0.000000 17 H 1.084000 0.000000 18 H 2.711909 3.741855 0.000000 19 O 3.102522 3.575537 2.737488 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 2.852851 0.724504 0.445956 2 6 0 1.801402 1.413609 -0.059435 3 6 0 0.655972 0.729400 -0.645551 4 6 0 0.656190 -0.730450 -0.644652 5 6 0 1.802026 -1.413548 -0.058000 6 6 0 2.853205 -0.723466 0.446608 7 1 0 -0.602078 2.464689 -0.759631 8 1 0 3.719518 1.232753 0.867446 9 1 0 1.783341 2.503351 -0.059992 10 6 0 -0.485385 1.412255 -0.991623 11 1 0 1.784530 -2.503298 -0.057593 12 1 0 3.720183 -1.230902 0.868439 13 1 0 -1.177537 -1.093906 -1.762243 14 8 0 -1.422239 0.001839 1.740283 15 16 0 -1.810861 0.000185 0.370423 16 6 0 -0.484991 -1.414154 -0.989597 17 1 0 -0.601220 -2.466351 -0.756297 18 1 0 -1.177378 1.090825 -1.764278 19 8 0 -3.125660 -0.000468 -0.180891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054337 0.7010832 0.6545887 ********************************************************************** 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 -- -1.17910 -1.10951 -1.09180 -1.03166 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43515 -0.43167 Alpha occ. eigenvalues -- -0.41521 -0.39889 -0.32945 -0.32941 Alpha virt. eigenvalues -- -0.05485 -0.01558 0.01625 0.02779 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125511 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948783 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948842 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172161 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125534 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 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 0.834112 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849774 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844512 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412710 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844519 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849774 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824294 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643933 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659430 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.412617 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834122 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824286 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 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.672919 Mulliken charges: 1 1 C -0.125511 2 C -0.172168 3 C 0.051217 4 C 0.051158 5 C -0.172161 6 C -0.125534 7 H 0.165888 8 H 0.150226 9 H 0.155488 10 C -0.412710 11 H 0.155481 12 H 0.150226 13 H 0.175706 14 O -0.643933 15 S 1.340570 16 C -0.412617 17 H 0.165878 18 H 0.175714 19 O -0.672919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016680 3 C 0.051217 4 C 0.051158 5 C -0.016680 6 C 0.024692 10 C -0.071108 14 O -0.643933 15 S 1.340570 16 C -0.071033 19 O -0.672919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= -0.0027 Z= -1.9520 Tot= 3.7674 N-N= 3.377104666466D+02 E-N=-6.035198969893D+02 KE=-3.434123646476D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|MEA15|02-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-2.945077732,0.4702948962,-0.55 05907924|C,-1.9438946018,1.3108231644,-0.1942555517|C,-0.7498743694,0. 8248222201,0.4853046903|C,-0.6450954231,-0.6078663379,0.7452809808|C,- 1.7411777123,-1.4636924559,0.3095203388|C,-2.8412878062,-0.950701857,- 0.2924934109|H,0.3805538158,2.6361990841,0.266264315|H,-3.8477421887,0 .8326948472,-1.0414534851|H,-2.0042591475,2.381522532,-0.3887342044|C, 0.3407930192,1.6369276685,0.6845108854|H,-1.645348193,-2.5318832405,0. 5035494927|H,-3.6712099129,-1.5850498483,-0.6021952855|H,1.2144984816, -0.6355482683,1.8787754785|O,1.3656846398,-0.1716576946,-1.7667940109| S,1.7589179462,0.0997385692,-0.4254302911|C,0.5436830023,-1.1369444244 ,1.1875672544|H,0.7343523994,-2.2031584998,1.1441115455|H,1.0572102685 ,1.5086242438,1.4903965507|O,3.0725625143,0.2901104012,0.0948974999||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=4.864e-009|RMSF=8. 659e-006|Dipole=-1.2612967,0.0479814,0.7770329|PG=C01 [X(C8H8O2S1)]||@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 15:21:15 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\XylenechelTS2PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.945077732,0.4702948962,-0.5505907924 C,0,-1.9438946018,1.3108231644,-0.1942555517 C,0,-0.7498743694,0.8248222201,0.4853046903 C,0,-0.6450954231,-0.6078663379,0.7452809808 C,0,-1.7411777123,-1.4636924559,0.3095203388 C,0,-2.8412878062,-0.950701857,-0.2924934109 H,0,0.3805538158,2.6361990841,0.266264315 H,0,-3.8477421887,0.8326948472,-1.0414534851 H,0,-2.0042591475,2.381522532,-0.3887342044 C,0,0.3407930192,1.6369276685,0.6845108854 H,0,-1.645348193,-2.5318832405,0.5035494927 H,0,-3.6712099129,-1.5850498483,-0.6021952855 H,0,1.2144984816,-0.6355482683,1.8787754785 O,0,1.3656846398,-0.1716576946,-1.7667940109 S,0,1.7589179462,0.0997385692,-0.4254302911 C,0,0.5436830023,-1.1369444244,1.1875672544 H,0,0.7343523994,-2.2031584998,1.1441115455 H,0,1.0572102685,1.5086242438,1.4903965507 O,0,3.0725625143,0.2901104012,0.0948974999 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4599 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.4239 calculate D2E/DX2 analytically ! ! R17 R(15,16) 2.3681 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4257 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5939 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6232 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7823 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4117 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4377 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1431 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9787 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3833 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.8114 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9764 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 119.8156 calculate D2E/DX2 analytically ! ! A12 A(5,4,16) 121.3819 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4124 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.1429 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.4372 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5943 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.7819 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.6232 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.1922 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 124.148 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.7813 calculate D2E/DX2 analytically ! ! A22 A(14,15,16) 113.6026 calculate D2E/DX2 analytically ! ! A23 A(14,15,19) 128.5874 calculate D2E/DX2 analytically ! ! A24 A(16,15,19) 107.0961 calculate D2E/DX2 analytically ! ! A25 A(4,16,13) 124.1563 calculate D2E/DX2 analytically ! ! A26 A(4,16,15) 91.3546 calculate D2E/DX2 analytically ! ! A27 A(4,16,17) 121.192 calculate D2E/DX2 analytically ! ! A28 A(13,16,15) 82.8437 calculate D2E/DX2 analytically ! ! A29 A(13,16,17) 111.7785 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 113.3338 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4963 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.5289 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.7974 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1774 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0085 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.7252 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7088 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) -0.0079 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.4708 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 171.0376 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5122 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -9.9453 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0162 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 169.723 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -169.7527 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,16) -0.0136 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.4325 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 153.7619 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 163.9463 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -36.8593 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.4501 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) 179.5387 calculate D2E/DX2 analytically ! ! D23 D(16,4,5,6) -171.0202 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,11) 9.9686 calculate D2E/DX2 analytically ! ! D25 D(3,4,16,13) 36.8391 calculate D2E/DX2 analytically ! ! D26 D(3,4,16,15) -45.4288 calculate D2E/DX2 analytically ! ! D27 D(3,4,16,17) -163.949 calculate D2E/DX2 analytically ! ! D28 D(5,4,16,13) -153.7795 calculate D2E/DX2 analytically ! ! D29 D(5,4,16,15) 123.9526 calculate D2E/DX2 analytically ! ! D30 D(5,4,16,17) 5.4324 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.5004 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -178.7939 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -179.5309 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 0.1748 calculate D2E/DX2 analytically ! ! D35 D(14,15,16,4) -58.5381 calculate D2E/DX2 analytically ! ! D36 D(14,15,16,13) 177.1949 calculate D2E/DX2 analytically ! ! D37 D(14,15,16,17) 66.5192 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,4) 153.6287 calculate D2E/DX2 analytically ! ! D39 D(19,15,16,13) 29.3617 calculate D2E/DX2 analytically ! ! D40 D(19,15,16,17) -81.314 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 -2.945078 0.470295 -0.550591 2 6 0 -1.943895 1.310823 -0.194256 3 6 0 -0.749874 0.824822 0.485305 4 6 0 -0.645095 -0.607866 0.745281 5 6 0 -1.741178 -1.463692 0.309520 6 6 0 -2.841288 -0.950702 -0.292493 7 1 0 0.380554 2.636199 0.266264 8 1 0 -3.847742 0.832695 -1.041453 9 1 0 -2.004259 2.381523 -0.388734 10 6 0 0.340793 1.636928 0.684511 11 1 0 -1.645348 -2.531883 0.503549 12 1 0 -3.671210 -1.585050 -0.602195 13 1 0 1.214498 -0.635548 1.878775 14 8 0 1.365685 -0.171658 -1.766794 15 16 0 1.758918 0.099739 -0.425430 16 6 0 0.543683 -1.136944 1.187567 17 1 0 0.734352 -2.203158 1.144112 18 1 0 1.057210 1.508624 1.490397 19 8 0 3.072563 0.290110 0.094897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354928 0.000000 3 C 2.453097 1.457286 0.000000 4 C 2.851602 2.500196 1.459850 0.000000 5 C 2.435051 2.827158 2.500176 1.457300 0.000000 6 C 1.447970 2.435048 2.851573 2.453115 1.354925 7 H 4.051940 2.715099 2.146377 3.435895 4.616571 8 H 1.089533 2.137987 3.453670 3.940125 3.396489 9 H 2.136382 1.089891 2.181912 3.474156 3.916944 10 C 3.699115 2.469488 1.374319 2.452503 3.753540 11 H 3.437089 3.916945 3.474144 2.181921 1.089891 12 H 2.180452 3.396485 3.940094 3.453686 2.137984 13 H 4.942346 4.249855 2.816594 2.177996 3.447377 14 O 4.524812 3.952713 3.246615 3.247158 3.953863 15 S 4.720228 3.902690 2.765723 2.765963 3.903222 16 C 4.216143 3.753537 2.452548 1.374313 2.469478 17 H 4.853615 4.616525 3.435931 2.146369 2.715069 18 H 4.611081 3.447290 2.177923 2.816483 4.249719 19 O 6.054842 5.127407 3.879350 3.879477 5.127766 6 7 8 9 10 6 C 0.000000 7 H 4.853693 0.000000 8 H 2.180458 4.779251 0.000000 9 H 3.437092 2.486205 2.494662 0.000000 10 C 4.216160 1.083999 4.601040 2.684315 0.000000 11 H 2.136373 5.556047 4.307895 5.006650 4.621308 12 H 1.089534 5.915231 2.463656 4.307898 5.304047 13 H 4.611196 3.741656 6.025758 4.960314 2.711785 14 O 4.525383 3.603869 5.358606 4.446830 3.214075 15 S 4.720486 2.968495 5.687824 4.401067 2.367699 16 C 3.699094 3.887418 5.304020 4.621293 2.826411 17 H 4.051874 4.931042 5.915124 5.555980 3.887465 18 H 4.942193 1.796605 5.561088 3.696712 1.085895 19 O 6.055024 3.574970 7.033940 5.511989 3.102277 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 3.696763 5.561197 0.000000 14 O 4.448757 5.359503 3.678074 0.000000 15 S 4.401984 5.688238 2.479194 1.423919 0.000000 16 C 2.684323 4.601018 1.085891 3.214921 2.368109 17 H 2.486233 4.779187 1.796573 3.605405 2.969264 18 H 4.960180 6.025589 2.184732 3.678015 2.479465 19 O 5.512651 7.034247 2.737054 2.567598 1.425708 16 17 18 19 16 C 0.000000 17 H 1.084000 0.000000 18 H 2.711909 3.741855 0.000000 19 O 3.102522 3.575537 2.737488 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 2.852851 0.724504 0.445956 2 6 0 1.801402 1.413609 -0.059435 3 6 0 0.655972 0.729400 -0.645551 4 6 0 0.656190 -0.730450 -0.644652 5 6 0 1.802026 -1.413548 -0.058000 6 6 0 2.853205 -0.723466 0.446608 7 1 0 -0.602078 2.464689 -0.759631 8 1 0 3.719518 1.232753 0.867446 9 1 0 1.783341 2.503351 -0.059992 10 6 0 -0.485385 1.412255 -0.991623 11 1 0 1.784530 -2.503298 -0.057593 12 1 0 3.720183 -1.230902 0.868439 13 1 0 -1.177537 -1.093906 -1.762243 14 8 0 -1.422239 0.001839 1.740283 15 16 0 -1.810861 0.000185 0.370423 16 6 0 -0.484991 -1.414154 -0.989597 17 1 0 -0.601220 -2.466351 -0.756297 18 1 0 -1.177378 1.090825 -1.764278 19 8 0 -3.125660 -0.000468 -0.180891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054337 0.7010832 0.6545887 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7104666466 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\mea15\Year 3\Transition state labs\Exercise 3\XylenechelTS2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400175043620E-02 A.U. after 2 cycles NFock= 1 Conv=0.49D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.37D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.66D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.88D-07 Max=6.54D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.16D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.93D-09 Max=5.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17910 -1.10951 -1.09180 -1.03166 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43515 -0.43167 Alpha occ. eigenvalues -- -0.41521 -0.39889 -0.32945 -0.32941 Alpha virt. eigenvalues -- -0.05485 -0.01558 0.01625 0.02779 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125511 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948783 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948842 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172161 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125534 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 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 0.834112 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849774 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844512 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412710 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844519 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849774 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824294 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643933 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659430 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.412617 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834122 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824286 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 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.672919 Mulliken charges: 1 1 C -0.125511 2 C -0.172168 3 C 0.051217 4 C 0.051158 5 C -0.172161 6 C -0.125534 7 H 0.165888 8 H 0.150226 9 H 0.155488 10 C -0.412710 11 H 0.155481 12 H 0.150226 13 H 0.175706 14 O -0.643933 15 S 1.340570 16 C -0.412617 17 H 0.165878 18 H 0.175714 19 O -0.672919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016680 3 C 0.051217 4 C 0.051158 5 C -0.016680 6 C 0.024692 10 C -0.071108 14 O -0.643933 15 S 1.340570 16 C -0.071033 19 O -0.672919 APT charges: 1 1 C -0.161606 2 C -0.166416 3 C -0.082103 4 C -0.082173 5 C -0.166359 6 C -0.161626 7 H 0.220265 8 H 0.190469 9 H 0.178997 10 C -0.264553 11 H 0.179007 12 H 0.190468 13 H 0.123194 14 O -0.792533 15 S 1.671690 16 C -0.264322 17 H 0.220262 18 H 0.123253 19 O -0.955966 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028863 2 C 0.012581 3 C -0.082103 4 C -0.082173 5 C 0.012648 6 C 0.028842 10 C 0.078965 14 O -0.792533 15 S 1.671690 16 C 0.079134 19 O -0.955966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= -0.0027 Z= -1.9520 Tot= 3.7674 N-N= 3.377104666466D+02 E-N=-6.035198969868D+02 KE=-3.434123646482D+01 Exact polarizability: 160.811 0.004 107.379 19.738 -0.001 61.765 Approx polarizability: 131.088 0.025 83.348 27.264 0.007 56.608 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -487.0644 -1.1094 -0.0774 -0.0181 1.0846 1.5637 Low frequencies --- 2.8086 73.6418 77.7522 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2322569 77.6425964 29.4541743 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -487.0644 73.6418 77.7522 Red. masses -- 5.9722 7.6317 6.2074 Frc consts -- 0.8347 0.0244 0.0221 IR Inten -- 10.2449 3.4717 1.5931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 2 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 3 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 4 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 5 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 6 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.06 -0.04 -0.12 7 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 8 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.13 -0.04 0.24 9 1 0.02 0.02 0.02 -0.08 0.00 -0.01 -0.20 -0.05 0.39 10 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 11 1 0.02 -0.02 0.02 -0.09 0.00 0.00 0.20 -0.05 -0.39 12 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.04 14 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 17 1 0.27 -0.20 -0.38 -0.05 0.01 -0.17 0.10 -0.08 -0.10 18 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 19 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 4 5 6 A A A Frequencies -- 98.0213 149.9747 165.4027 Red. masses -- 6.5261 10.1498 4.0953 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4868 4.9915 16.4680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 0.06 0.18 0.00 -0.10 0.04 0.01 -0.10 2 6 -0.15 -0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 3 6 -0.05 -0.10 0.01 0.04 0.00 0.17 -0.03 -0.02 0.05 4 6 0.05 -0.10 -0.01 0.04 0.00 0.17 0.03 -0.02 -0.05 5 6 0.15 -0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 6 6 0.08 0.08 -0.06 0.18 0.00 -0.10 -0.04 0.01 0.10 7 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 -0.14 -0.08 0.40 8 1 -0.16 0.14 0.13 0.25 0.00 -0.25 0.10 0.02 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 10 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 -0.12 -0.05 0.25 11 1 0.28 -0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 12 1 0.16 0.14 -0.13 0.25 0.00 -0.25 -0.10 0.02 0.25 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 0.11 0.07 -0.19 14 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 0.15 0.00 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 -0.08 0.00 16 6 0.09 -0.18 0.04 0.08 0.00 0.04 0.12 -0.05 -0.25 17 1 0.17 -0.18 0.07 0.06 0.00 0.03 0.14 -0.08 -0.40 18 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 -0.11 0.07 0.18 19 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 0.11 0.00 7 8 9 A A A Frequencies -- 227.6448 241.4574 287.6804 Red. masses -- 5.2915 13.2297 3.8450 Frc consts -- 0.1616 0.4544 0.1875 IR Inten -- 5.2584 83.9150 24.9165 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 -0.03 0.00 0.05 2 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 0.04 -0.01 -0.11 3 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 -0.03 0.01 -0.01 4 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 -0.03 -0.01 -0.01 5 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 0.04 0.01 -0.11 6 6 0.01 0.00 -0.15 0.01 0.02 0.06 -0.03 0.00 0.05 7 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 8 1 0.09 0.00 -0.32 0.01 0.07 -0.15 -0.06 0.00 0.11 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 0.12 -0.01 -0.26 10 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 -0.01 0.13 0.18 11 1 -0.24 0.00 0.37 0.09 -0.04 0.10 0.12 0.01 -0.26 12 1 0.09 0.00 -0.32 -0.01 0.07 0.15 -0.06 0.00 0.11 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 -0.15 -0.28 0.25 14 8 0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 -0.08 15 16 0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 0.02 16 6 -0.04 -0.05 -0.03 0.14 -0.15 -0.19 -0.01 -0.13 0.18 17 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 0.11 -0.11 0.33 18 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 19 8 0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 -0.17 10 11 12 A A A Frequencies -- 366.2315 410.2428 442.5201 Red. masses -- 3.6328 2.5423 2.6362 Frc consts -- 0.2871 0.2521 0.3042 IR Inten -- 43.4900 0.5062 0.9941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.06 -0.09 -0.09 -0.07 -0.07 0.14 2 6 -0.06 -0.02 0.03 0.03 0.02 0.08 0.08 0.01 -0.10 3 6 -0.05 0.00 -0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 4 6 -0.05 0.00 -0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 5 6 -0.06 0.02 0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 6 6 -0.03 0.00 -0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 7 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 8 1 -0.03 0.00 -0.04 0.19 -0.14 -0.29 -0.22 -0.09 0.49 9 1 -0.10 -0.02 0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 11 1 -0.10 0.02 0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 12 1 -0.03 0.00 -0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 13 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.07 -0.22 0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 17 1 0.27 -0.21 0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 18 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 19 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2880 486.3497 558.3719 Red. masses -- 2.9834 4.8323 6.7787 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1070 0.3618 1.1516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 2 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 3 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 4 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 5 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 6 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 7 1 0.06 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 8 1 0.02 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 11 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 12 1 0.01 0.01 -0.05 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 17 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 18 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 19 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2548 729.4637 741.3563 Red. masses -- 3.1356 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0286 3.3514 0.0049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 2 6 0.00 -0.02 -0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 3 6 -0.12 -0.03 0.26 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.12 -0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 0.02 5 6 0.00 -0.02 0.04 -0.02 0.01 0.02 0.01 0.00 0.01 6 6 0.04 0.00 -0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 7 1 -0.02 0.06 -0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 8 1 -0.06 0.03 0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 9 1 0.20 -0.01 -0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 6 0.02 0.04 -0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 11 1 -0.20 -0.01 0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 12 1 0.06 0.03 -0.07 0.09 0.00 -0.21 0.02 0.01 0.01 13 1 -0.16 -0.06 0.12 0.27 -0.15 -0.32 -0.28 0.17 0.34 14 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 16 6 -0.02 0.04 0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 17 1 0.02 0.06 0.17 -0.19 0.10 0.38 0.22 -0.13 -0.45 18 1 0.16 -0.06 -0.12 0.27 0.15 -0.31 0.28 0.17 -0.34 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0150 820.6322 859.5141 Red. masses -- 1.2593 5.6168 2.7375 Frc consts -- 0.4904 2.2286 1.1916 IR Inten -- 73.9929 2.3829 6.3485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 2 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 3 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 4 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 5 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 6 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 7 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 8 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 11 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 12 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 17 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 18 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 23 24 A A A Frequencies -- 894.3079 944.5288 955.8860 Red. masses -- 1.4649 1.5138 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1312 5.6623 7.1888 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.06 -0.04 -0.02 0.02 0.02 -0.02 -0.03 2 6 0.03 -0.03 -0.10 -0.02 -0.06 -0.05 0.04 0.09 0.00 3 6 -0.03 0.00 0.06 0.02 0.01 -0.01 -0.04 -0.02 0.05 4 6 0.03 0.00 -0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.05 5 6 -0.03 -0.03 0.10 -0.02 0.06 -0.05 -0.04 0.09 0.00 6 6 -0.03 0.01 0.06 -0.04 0.02 0.02 -0.02 -0.02 0.03 7 1 -0.11 0.02 -0.06 -0.31 0.05 -0.20 0.33 -0.06 0.21 8 1 -0.16 0.04 0.31 0.04 0.04 -0.22 -0.03 -0.14 0.20 9 1 -0.27 -0.03 0.48 -0.13 -0.06 0.15 0.05 0.08 0.11 10 6 0.01 0.03 0.01 0.05 0.07 0.07 -0.04 -0.07 -0.07 11 1 0.27 -0.03 -0.48 -0.13 0.06 0.15 -0.05 0.08 -0.11 12 1 0.16 0.03 -0.31 0.04 -0.04 -0.22 0.03 -0.14 -0.20 13 1 -0.14 -0.08 0.08 0.30 0.39 -0.01 0.30 0.39 -0.01 14 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.03 -0.01 0.05 -0.07 0.07 0.04 -0.07 0.07 17 1 0.11 0.02 0.06 -0.31 -0.05 -0.20 -0.33 -0.06 -0.21 18 1 0.14 -0.08 -0.08 0.30 -0.39 -0.01 -0.30 0.39 0.01 19 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6508 976.1923 985.6452 Red. masses -- 1.6691 2.9015 1.6946 Frc consts -- 0.9000 1.6291 0.9700 IR Inten -- 21.3907 194.8255 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 2 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 3 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 4 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 5 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 6 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 7 1 0.18 0.05 -0.08 0.02 0.15 -0.39 -0.06 0.00 -0.02 8 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 9 1 -0.17 0.03 0.43 0.19 0.01 -0.31 0.15 -0.01 -0.33 10 6 -0.04 0.00 -0.02 -0.03 0.05 0.05 0.01 0.01 0.01 11 1 -0.17 -0.03 0.43 0.19 -0.01 -0.31 -0.15 -0.01 0.33 12 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 13 1 0.03 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 14 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 15 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 16 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 17 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 18 1 0.04 0.21 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 19 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1012 1049.1216 1103.5229 Red. masses -- 1.7321 1.1965 1.8017 Frc consts -- 1.0724 0.7759 1.2927 IR Inten -- 38.4651 2.1937 3.3088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 0.03 2 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 -0.02 0.06 -0.01 3 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 -0.04 -0.01 4 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 0.04 -0.01 5 6 -0.01 0.03 -0.02 0.00 0.01 -0.01 -0.02 -0.06 -0.01 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 0.03 7 1 -0.25 -0.15 0.36 0.29 0.11 -0.31 -0.04 0.01 -0.03 8 1 -0.02 0.05 -0.03 0.01 -0.03 0.02 -0.02 0.31 -0.01 9 1 -0.09 -0.03 0.05 0.03 0.01 -0.01 -0.53 0.06 -0.27 10 6 0.07 -0.02 -0.04 -0.06 -0.02 0.06 0.00 0.01 0.01 11 1 -0.09 0.03 0.05 -0.03 0.01 0.01 -0.53 -0.06 -0.27 12 1 -0.02 -0.05 -0.03 -0.01 -0.03 -0.02 -0.02 -0.31 -0.01 13 1 -0.30 0.19 0.35 -0.32 0.22 0.38 0.05 0.03 -0.02 14 8 0.03 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.07 0.02 -0.04 0.06 -0.02 -0.06 0.00 -0.01 0.01 17 1 -0.25 0.15 0.35 -0.29 0.11 0.31 -0.04 -0.01 -0.03 18 1 -0.30 -0.19 0.35 0.32 0.22 -0.38 0.05 -0.03 -0.02 19 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0141 1193.3564 1223.2274 Red. masses -- 1.3488 1.0583 17.7459 Frc consts -- 1.0786 0.8880 15.6446 IR Inten -- 11.2399 1.5588 220.8801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 3 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 4 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 8 1 -0.24 0.51 -0.12 -0.26 0.57 -0.13 -0.01 0.02 0.01 9 1 0.30 -0.05 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 11 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 12 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 17 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 18 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8159 1304.6896 1314.1018 Red. masses -- 1.3217 1.1456 1.1769 Frc consts -- 1.2537 1.1489 1.1974 IR Inten -- 0.0138 13.4162 56.0616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 0.01 2 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 -0.01 0.02 0.00 3 6 0.05 0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 -0.03 4 6 -0.05 0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 -0.03 5 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 -0.01 -0.02 0.00 6 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 7 1 0.07 -0.01 0.00 0.43 -0.01 0.28 0.38 -0.01 0.26 8 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 0.05 -0.03 0.02 9 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 0.09 10 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 11 1 0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 0.09 12 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 0.05 0.03 0.02 13 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 0.19 0.45 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 -0.03 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 17 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 0.38 0.01 0.26 18 1 -0.05 0.12 0.00 0.15 -0.39 0.02 0.19 -0.45 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7749 1381.9298 1449.3023 Red. masses -- 2.0057 1.9510 6.6470 Frc consts -- 2.1690 2.1952 8.2261 IR Inten -- 0.1103 1.9162 28.8915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 0.02 0.15 0.01 0.03 0.17 0.02 2 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 -0.19 -0.11 -0.10 3 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 0.17 0.36 0.08 4 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 0.17 -0.36 0.08 5 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 -0.19 0.11 -0.10 6 6 0.04 0.07 0.02 0.02 -0.15 0.01 0.03 -0.17 0.02 7 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 0.26 0.03 0.10 8 1 0.20 -0.45 0.10 0.13 -0.14 0.06 0.22 -0.31 0.11 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 -0.02 -0.04 0.00 10 6 0.06 -0.06 0.01 0.07 -0.04 0.03 -0.04 -0.02 -0.02 11 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 -0.02 0.04 0.00 12 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 0.22 0.31 0.11 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 -0.02 -0.07 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 -0.04 0.02 -0.02 17 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 0.26 -0.03 0.10 18 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 -0.02 0.07 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.2387 1640.5183 1651.9081 Red. masses -- 7.0099 9.5784 9.8631 Frc consts -- 9.6964 15.1882 15.8575 IR Inten -- 73.4455 3.5655 2.3386 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.04 -0.08 0.05 -0.04 -0.28 0.32 -0.14 2 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 0.29 -0.21 0.14 3 6 0.28 -0.26 0.09 0.43 -0.17 0.16 0.14 -0.06 0.05 4 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 0.14 0.06 0.05 5 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 0.29 0.21 0.14 6 6 0.08 0.02 0.04 0.08 0.05 0.04 -0.28 -0.32 -0.14 7 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 8 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 -0.19 0.04 -0.10 9 1 0.24 0.04 0.09 0.09 -0.03 0.03 0.04 -0.18 0.01 10 6 -0.17 0.19 -0.11 -0.31 0.19 -0.11 -0.13 0.07 -0.05 11 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 0.04 0.18 0.01 12 1 0.10 0.08 0.04 0.00 -0.12 0.01 -0.19 -0.04 -0.10 13 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 -0.13 -0.07 -0.05 17 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 18 1 -0.24 -0.21 0.14 -0.18 -0.12 -0.07 -0.08 -0.04 -0.04 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2245 2698.7228 2702.1268 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8914 4.6943 4.7117 IR Inten -- 0.4866 17.2060 90.1031 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 0.07 -0.36 -0.06 -0.07 0.38 0.07 8 1 0.03 0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.08 0.17 0.03 0.00 0.03 0.00 0.00 -0.03 0.00 10 6 -0.01 0.02 -0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 11 1 -0.08 0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 12 1 -0.03 0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.02 0.39 -0.15 0.43 0.38 -0.14 0.41 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.02 0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 17 1 -0.01 0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 18 1 -0.01 0.00 0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0357 2748.4197 2753.7101 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4736 53.1395 58.9258 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 7 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 8 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 12 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 18 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0138 2761.6558 2770.5868 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.1768 249.3643 21.1270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 6 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 7 1 -0.07 0.55 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 8 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 11 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 12 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 13 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 17 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 18 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.925622574.218292757.06130 X 0.99977 0.00002 0.02125 Y -0.00001 1.00000 -0.00018 Z -0.02125 0.00018 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09625 0.03365 0.03142 Rotational constants (GHZ): 2.00543 0.70108 0.65459 1 imaginary frequencies ignored. Zero-point vibrational energy 345404.6 (Joules/Mol) 82.55369 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.87 141.03 215.78 237.98 (Kelvin) 327.53 347.40 413.91 526.92 590.25 636.69 646.42 699.75 803.37 1019.02 1049.53 1066.65 1169.75 1180.71 1236.65 1286.71 1358.96 1375.31 1376.41 1404.52 1418.12 1474.89 1509.45 1587.72 1676.19 1716.97 1759.95 1825.54 1877.15 1890.70 1949.22 1988.29 2085.22 2204.55 2360.34 2376.72 2487.97 3882.86 3887.75 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 Thermal correction to Gibbs Free Energy= 0.095061 Sum of electronic and zero-point Energies= 0.135559 Sum of electronic and thermal Energies= 0.145999 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.774 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.327 32.371 29.273 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.493 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188445D-43 -43.724816 -100.680110 Total V=0 0.612894D+17 16.787385 38.654383 Vib (Bot) 0.243318D-57 -57.613826 -132.660737 Vib (Bot) 1 0.279921D+01 0.447035 1.029335 Vib (Bot) 2 0.264963D+01 0.423185 0.974419 Vib (Bot) 3 0.209450D+01 0.321080 0.739314 Vib (Bot) 4 0.135203D+01 0.130987 0.301608 Vib (Bot) 5 0.122020D+01 0.086431 0.199016 Vib (Bot) 6 0.866088D+00 -0.062438 -0.143769 Vib (Bot) 7 0.811532D+00 -0.090695 -0.208832 Vib (Bot) 8 0.665580D+00 -0.176799 -0.407096 Vib (Bot) 9 0.498389D+00 -0.302431 -0.696374 Vib (Bot) 10 0.431184D+00 -0.365337 -0.841221 Vib (Bot) 11 0.389867D+00 -0.409084 -0.941950 Vib (Bot) 12 0.381907D+00 -0.418042 -0.962577 Vib (Bot) 13 0.342004D+00 -0.465969 -1.072934 Vib (Bot) 14 0.278791D+00 -0.554722 -1.277295 Vib (V=0) 0.791363D+03 2.898376 6.673757 Vib (V=0) 1 0.334351D+01 0.524203 1.207021 Vib (V=0) 2 0.319639D+01 0.504660 1.162022 Vib (V=0) 3 0.265335D+01 0.423795 0.975824 Vib (V=0) 4 0.194152D+01 0.288142 0.663473 Vib (V=0) 5 0.181867D+01 0.259754 0.598106 Vib (V=0) 6 0.150005D+01 0.176107 0.405501 Vib (V=0) 7 0.145320D+01 0.162324 0.373766 Vib (V=0) 8 0.133246D+01 0.124656 0.287030 Vib (V=0) 9 0.120597D+01 0.081336 0.187283 Vib (V=0) 10 0.116024D+01 0.064549 0.148629 Vib (V=0) 11 0.113403D+01 0.054625 0.125779 Vib (V=0) 12 0.112917D+01 0.052759 0.121482 Vib (V=0) 13 0.110578D+01 0.043668 0.100549 Vib (V=0) 14 0.107247D+01 0.030386 0.069966 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904681D+06 5.956496 13.715338 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007709 0.000006122 0.000001688 2 6 -0.000004002 -0.000006984 -0.000002335 3 6 0.000005704 -0.000021049 0.000006659 4 6 0.000005552 0.000012258 -0.000001474 5 6 -0.000005084 0.000004369 0.000002491 6 6 0.000008172 -0.000003646 0.000000271 7 1 -0.000002461 0.000004342 0.000002936 8 1 0.000000131 0.000000219 0.000000414 9 1 -0.000002082 0.000000029 0.000002119 10 6 0.000007495 -0.000012731 -0.000010984 11 1 0.000000228 0.000000065 -0.000001041 12 1 0.000000802 -0.000000579 -0.000000716 13 1 -0.000006114 -0.000001216 0.000002586 14 8 0.000001015 -0.000005902 -0.000007943 15 16 -0.000027504 0.000008309 0.000032235 16 6 -0.000003388 0.000019917 -0.000017125 17 1 -0.000001036 -0.000000481 -0.000000782 18 1 0.000004689 -0.000002369 -0.000003805 19 8 0.000010173 -0.000000672 -0.000005193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032235 RMS 0.000008659 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034746 RMS 0.000009076 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13115 0.00662 0.00772 0.00861 0.01103 Eigenvalues --- 0.01179 0.01898 0.02207 0.02256 0.02309 Eigenvalues --- 0.02487 0.02825 0.02898 0.03023 0.03611 Eigenvalues --- 0.03777 0.04967 0.05363 0.06392 0.08282 Eigenvalues --- 0.08832 0.10276 0.10655 0.10935 0.11052 Eigenvalues --- 0.11158 0.13272 0.14742 0.14833 0.15262 Eigenvalues --- 0.16878 0.21927 0.23472 0.25827 0.26224 Eigenvalues --- 0.26370 0.26471 0.27333 0.27738 0.27992 Eigenvalues --- 0.28102 0.37006 0.40656 0.43404 0.43786 Eigenvalues --- 0.49827 0.52832 0.63748 0.66457 0.70309 Eigenvalues --- 0.79342 Eigenvectors required to have negative eigenvalues: R17 D20 D18 D26 A30 1 0.48023 0.37020 0.28319 -0.27493 -0.21307 R7 D29 D25 R6 A26 1 -0.21142 -0.20528 -0.20386 0.17568 0.16756 Angle between quadratic step and forces= 78.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038951 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56044 -0.00001 0.00000 -0.00003 -0.00003 2.56041 R2 2.73627 0.00000 0.00000 0.00002 0.00002 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75387 0.00000 0.00000 0.00004 0.00004 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75872 -0.00003 0.00000 -0.00002 -0.00002 2.75870 R7 2.59709 0.00000 0.00000 -0.00006 -0.00006 2.59703 R8 2.75390 -0.00001 0.00000 0.00001 0.00001 2.75391 R9 2.59707 -0.00003 0.00000 -0.00005 -0.00005 2.59703 R10 2.56044 -0.00001 0.00000 -0.00002 -0.00002 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R14 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R15 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.69082 0.00001 0.00000 0.00003 0.00003 2.69085 R17 4.47508 -0.00002 0.00000 -0.00024 -0.00024 4.47484 R18 2.69420 0.00001 0.00000 0.00002 0.00002 2.69421 R19 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 A1 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A2 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A3 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A4 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A7 2.05912 0.00000 0.00000 -0.00002 -0.00002 2.05910 A8 2.11854 0.00001 0.00000 -0.00002 -0.00002 2.11851 A9 2.09110 -0.00001 0.00000 0.00004 0.00004 2.09115 A10 2.05908 0.00001 0.00000 0.00002 0.00002 2.05910 A11 2.09118 -0.00003 0.00000 -0.00003 -0.00003 2.09115 A12 2.11851 0.00002 0.00000 0.00000 0.00000 2.11851 A13 2.11905 -0.00001 0.00000 0.00000 0.00000 2.11904 A14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00001 0.00001 2.12273 A19 2.11520 0.00000 0.00000 0.00001 0.00001 2.11521 A20 2.16679 0.00000 0.00000 0.00010 0.00010 2.16689 A21 1.95095 0.00000 0.00000 -0.00004 -0.00004 1.95092 A22 1.98274 -0.00001 0.00000 -0.00032 -0.00032 1.98242 A23 2.24427 -0.00001 0.00000 -0.00009 -0.00009 2.24419 A24 1.86918 0.00001 0.00000 0.00022 0.00022 1.86940 A25 2.16694 0.00000 0.00000 -0.00004 -0.00004 2.16689 A26 1.59444 -0.00003 0.00000 -0.00003 -0.00003 1.59440 A27 2.11520 0.00001 0.00000 0.00001 0.00001 2.11521 A28 1.44590 0.00001 0.00000 0.00025 0.00025 1.44614 A29 1.95090 0.00000 0.00000 0.00001 0.00001 1.95092 A30 1.97805 0.00002 0.00000 -0.00016 -0.00016 1.97789 D1 -0.02612 0.00000 0.00000 0.00011 0.00011 -0.02600 D2 3.13337 0.00000 0.00000 0.00011 0.00011 3.13348 D3 3.12060 0.00000 0.00000 0.00008 0.00008 3.12068 D4 -0.00310 0.00000 0.00000 0.00008 0.00008 -0.00302 D5 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D6 -3.13680 0.00000 0.00000 0.00010 0.00010 -3.13670 D7 3.13651 0.00000 0.00000 0.00019 0.00019 3.13670 D8 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D9 0.02567 0.00000 0.00000 -0.00033 -0.00033 0.02534 D10 2.98517 -0.00001 0.00000 -0.00034 -0.00034 2.98483 D11 -3.13308 0.00000 0.00000 -0.00033 -0.00033 -3.13341 D12 -0.17358 -0.00001 0.00000 -0.00034 -0.00034 -0.17392 D13 -0.00028 0.00001 0.00000 0.00028 0.00028 0.00000 D14 2.96222 0.00000 0.00000 0.00022 0.00022 2.96244 D15 -2.96274 0.00001 0.00000 0.00030 0.00030 -2.96244 D16 -0.00024 0.00001 0.00000 0.00024 0.00024 0.00000 D17 -0.09482 0.00001 0.00000 0.00019 0.00019 -0.09463 D18 2.68365 0.00001 0.00000 0.00043 0.00043 2.68408 D19 2.86140 0.00000 0.00000 0.00017 0.00017 2.86157 D20 -0.64332 0.00000 0.00000 0.00041 0.00041 -0.64290 D21 -0.02531 0.00000 0.00000 -0.00003 -0.00003 -0.02534 D22 3.13354 0.00000 0.00000 -0.00014 -0.00014 3.13341 D23 -2.98487 0.00000 0.00000 0.00003 0.00003 -2.98483 D24 0.17399 0.00000 0.00000 -0.00007 -0.00007 0.17392 D25 0.64296 0.00000 0.00000 -0.00006 -0.00006 0.64290 D26 -0.79288 0.00002 0.00000 -0.00034 -0.00034 -0.79322 D27 -2.86145 0.00001 0.00000 -0.00012 -0.00012 -2.86157 D28 -2.68396 0.00000 0.00000 -0.00012 -0.00012 -2.68408 D29 2.16338 0.00001 0.00000 -0.00040 -0.00040 2.16298 D30 0.09481 0.00001 0.00000 -0.00019 -0.00019 0.09463 D31 0.02619 0.00000 0.00000 -0.00019 -0.00019 0.02600 D32 -3.12054 0.00000 0.00000 -0.00014 -0.00014 -3.12068 D33 -3.13340 0.00000 0.00000 -0.00008 -0.00008 -3.13348 D34 0.00305 0.00000 0.00000 -0.00003 -0.00003 0.00302 D35 -1.02168 0.00000 0.00000 -0.00007 -0.00007 -1.02176 D36 3.09263 0.00000 0.00000 -0.00002 -0.00002 3.09261 D37 1.16098 0.00000 0.00000 -0.00013 -0.00013 1.16084 D38 2.68133 0.00000 0.00000 0.00019 0.00019 2.68151 D39 0.51246 0.00000 0.00000 0.00024 0.00024 0.51270 D40 -1.41920 0.00000 0.00000 0.00013 0.00013 -1.41907 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 15:21:20 2017.