Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8588. 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 07-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Produc t Opt ENDO.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.81768 -1.07108 0.06491 C -1.58608 -1.39156 0.63655 C -0.53581 -0.45904 0.62376 C -0.72859 0.80048 0.02494 C -1.96899 1.10906 -0.55413 C -3.01059 0.18073 -0.53084 H -3.62833 -1.79829 0.07691 H -1.43649 -2.3705 1.08818 H -2.12092 2.07756 -1.02956 H -3.96993 0.4272 -0.98194 O 1.70072 1.33607 -0.04393 S 2.08513 -0.2903 0.00738 O 1.80762 -0.98029 -1.24752 C 0.3571 1.83635 0.00165 H 0.28635 2.49453 -0.89017 H 0.32946 2.45927 0.92154 C 0.78856 -0.8016 1.20261 H 0.96168 -0.26961 2.1567 H 0.88984 -1.8784 1.42399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,7) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,17) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,14) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0884 estimate D2E/DX2 ! ! R13 R(11,12) 1.672 estimate D2E/DX2 ! ! R14 R(11,14) 1.4345 estimate D2E/DX2 ! ! R15 R(12,13) 1.4587 estimate D2E/DX2 ! ! R16 R(12,17) 1.8361 estimate D2E/DX2 ! ! R17 R(14,15) 1.1107 estimate D2E/DX2 ! ! R18 R(14,16) 1.1113 estimate D2E/DX2 ! ! R19 R(17,18) 1.106 estimate D2E/DX2 ! ! R20 R(17,19) 1.104 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1001 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9466 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9522 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2563 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8654 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.877 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6985 estimate D2E/DX2 ! ! A8 A(2,3,17) 120.6662 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.6139 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5568 estimate D2E/DX2 ! ! A11 A(3,4,14) 121.6704 estimate D2E/DX2 ! ! A12 A(5,4,14) 118.769 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4387 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9208 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.64 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9473 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0277 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0235 estimate D2E/DX2 ! ! A19 A(12,11,14) 123.6159 estimate D2E/DX2 ! ! A20 A(11,12,13) 112.9528 estimate D2E/DX2 ! ! A21 A(11,12,17) 97.3831 estimate D2E/DX2 ! ! A22 A(13,12,17) 107.0951 estimate D2E/DX2 ! ! A23 A(4,14,11) 115.9373 estimate D2E/DX2 ! ! A24 A(4,14,15) 112.0496 estimate D2E/DX2 ! ! A25 A(4,14,16) 110.8586 estimate D2E/DX2 ! ! A26 A(11,14,15) 103.9352 estimate D2E/DX2 ! ! A27 A(11,14,16) 104.187 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.3236 estimate D2E/DX2 ! ! A29 A(3,17,12) 108.1625 estimate D2E/DX2 ! ! A30 A(3,17,18) 111.3953 estimate D2E/DX2 ! ! A31 A(3,17,19) 112.636 estimate D2E/DX2 ! ! A32 A(12,17,18) 108.4862 estimate D2E/DX2 ! ! A33 A(12,17,19) 109.7174 estimate D2E/DX2 ! ! A34 A(18,17,19) 106.3688 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.319 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.2663 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.949 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.3637 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0614 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.6191 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.5685 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0108 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.3126 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -178.623 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.2726 estimate D2E/DX2 ! ! D12 D(8,2,3,17) 0.9622 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0712 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 179.2095 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 178.2571 estimate D2E/DX2 ! ! D16 D(17,3,4,14) -2.4622 estimate D2E/DX2 ! ! D17 D(2,3,17,12) 133.2374 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -107.6233 estimate D2E/DX2 ! ! D19 D(2,3,17,19) 11.804 estimate D2E/DX2 ! ! D20 D(4,3,17,12) -45.0744 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 74.0649 estimate D2E/DX2 ! ! D22 D(4,3,17,19) -166.5078 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.4519 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.2768 estimate D2E/DX2 ! ! D25 D(14,4,5,6) -178.8497 estimate D2E/DX2 ! ! D26 D(14,4,5,9) 1.4216 estimate D2E/DX2 ! ! D27 D(3,4,14,11) 30.9491 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 150.0226 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -87.5394 estimate D2E/DX2 ! ! D30 D(5,4,14,11) -149.7647 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -30.6911 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 91.7468 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.4485 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9937 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.2809 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.2768 estimate D2E/DX2 ! ! D37 D(14,11,12,13) 74.7434 estimate D2E/DX2 ! ! D38 D(14,11,12,17) -37.3908 estimate D2E/DX2 ! ! D39 D(12,11,14,4) -3.2222 estimate D2E/DX2 ! ! D40 D(12,11,14,15) -126.6442 estimate D2E/DX2 ! ! D41 D(12,11,14,16) 118.875 estimate D2E/DX2 ! ! D42 D(11,12,17,3) 59.2823 estimate D2E/DX2 ! ! D43 D(11,12,17,18) -61.6815 estimate D2E/DX2 ! ! D44 D(11,12,17,19) -177.4974 estimate D2E/DX2 ! ! D45 D(13,12,17,3) -57.5423 estimate D2E/DX2 ! ! D46 D(13,12,17,18) -178.5061 estimate D2E/DX2 ! ! D47 D(13,12,17,19) 65.678 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817682 -1.071082 0.064906 2 6 0 -1.586083 -1.391564 0.636549 3 6 0 -0.535810 -0.459041 0.623760 4 6 0 -0.728592 0.800481 0.024939 5 6 0 -1.968990 1.109062 -0.554130 6 6 0 -3.010586 0.180728 -0.530839 7 1 0 -3.628330 -1.798291 0.076908 8 1 0 -1.436493 -2.370495 1.088183 9 1 0 -2.120924 2.077565 -1.029560 10 1 0 -3.969929 0.427204 -0.981935 11 8 0 1.700716 1.336074 -0.043930 12 16 0 2.085125 -0.290298 0.007380 13 8 0 1.807622 -0.980291 -1.247519 14 6 0 0.357097 1.836348 0.001652 15 1 0 0.286348 2.494525 -0.890168 16 1 0 0.329459 2.459274 0.921540 17 6 0 0.788563 -0.801598 1.202613 18 1 0 0.961683 -0.269610 2.156695 19 1 0 0.889835 -1.878395 1.423988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.427726 1.404577 0.000000 4 C 2.805110 2.431958 1.407887 0.000000 5 C 2.420023 2.795973 2.429069 1.403257 0.000000 6 C 1.399697 2.421592 2.804803 2.429090 1.395446 7 H 1.089095 2.156246 3.414135 3.894200 3.406511 8 H 2.154821 1.088419 2.163464 3.418582 3.884335 9 H 3.405482 3.885464 3.417663 2.163677 1.089548 10 H 2.160650 3.407364 3.893181 3.414586 2.156781 11 O 5.120758 4.325056 2.944537 2.488602 3.711951 12 S 4.964922 3.884123 2.697721 3.017799 4.325431 13 O 4.808757 3.903344 3.043856 3.350027 4.371382 14 C 4.305389 3.820793 2.540298 1.500761 2.499704 15 H 4.822937 4.575866 3.419280 2.176536 2.668141 16 H 4.806426 4.310391 3.058419 2.162165 3.046891 17 C 3.791042 2.511460 1.485389 2.501066 3.786934 18 H 4.393352 3.171866 2.151339 2.923441 4.223524 19 H 4.030452 2.643338 2.165039 3.428268 4.583746 6 7 8 9 10 6 C 0.000000 7 H 2.160435 0.000000 8 H 3.407013 2.480775 0.000000 9 H 2.153651 4.303348 4.973783 0.000000 10 H 1.088383 2.488105 4.304742 2.478866 0.000000 11 O 4.875271 6.183654 4.986222 4.015745 5.819116 12 S 5.145660 5.909522 4.230502 4.936888 6.177154 13 O 5.007666 5.654450 4.232311 4.983118 5.952451 14 C 3.790239 5.394432 4.700536 2.694842 4.655780 15 H 4.043828 5.889670 5.527248 2.447089 4.732666 16 H 4.296170 5.874041 5.145194 3.155451 5.122232 17 C 4.289913 4.665785 2.724960 4.662327 5.378239 18 H 4.817112 5.265985 3.362541 5.016365 5.887049 19 H 4.824378 4.715385 2.401402 5.543842 5.892500 11 12 13 14 15 11 O 0.000000 12 S 1.671972 0.000000 13 O 2.612585 1.458722 0.000000 14 C 1.434456 2.740207 3.405570 0.000000 15 H 2.014588 3.434593 3.810029 1.110651 0.000000 16 H 2.018429 3.387949 4.326707 1.111303 1.812564 17 C 2.637335 1.836051 2.659616 2.930397 3.936544 18 H 2.822612 2.425305 3.579016 3.073238 4.168920 19 H 3.625620 2.440809 2.964097 4.013249 4.984169 16 17 18 19 16 H 0.000000 17 C 3.305006 0.000000 18 H 3.061392 1.106008 0.000000 19 H 4.402482 1.103972 1.769240 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 2.823399 -0.914164 0.155670 2 6 0 1.608976 -1.421598 -0.306940 3 6 0 0.509633 -0.567265 -0.492402 4 6 0 0.635849 0.804751 -0.202938 5 6 0 1.859732 1.302794 0.269497 6 6 0 2.950146 0.449655 0.443915 7 1 0 3.672319 -1.581302 0.298460 8 1 0 1.511172 -2.484767 -0.518510 9 1 0 1.960530 2.361446 0.506584 10 1 0 3.896303 0.843189 0.810651 11 8 0 -1.818709 1.214606 -0.220271 12 16 0 -2.114352 -0.397424 0.110553 13 8 0 -1.795226 -0.763692 1.486007 14 6 0 -0.504435 1.760072 -0.401418 15 1 0 -0.466332 2.609109 0.313585 16 1 0 -0.514017 2.154394 -1.440367 17 6 0 -0.796253 -1.102639 -0.955453 18 1 0 -1.001477 -0.815014 -2.003503 19 1 0 -0.839660 -2.205226 -0.921221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720635 0.7881716 0.6593846 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5170027978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772087754137E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57990 -0.56724 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899501 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111330 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125192 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164449 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854431 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846204 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850090 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.585865 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.777254 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.675150 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.010966 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853550 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.860763 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.609072 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807120 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.111148 2 C -0.194253 3 C 0.100499 4 C -0.111330 5 C -0.125192 6 C -0.164449 7 H 0.145569 8 H 0.153796 9 H 0.147115 10 H 0.149910 11 O -0.585865 12 S 1.222746 13 O -0.675150 14 C -0.010966 15 H 0.146450 16 H 0.139237 17 C -0.609072 18 H 0.192880 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034422 2 C -0.040457 3 C 0.100499 4 C -0.111330 5 C 0.021923 6 C -0.014540 11 O -0.585865 12 S 1.222746 13 O -0.675150 14 C 0.274722 17 C -0.226971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6183 Y= 0.1601 Z= -3.7745 Tot= 3.8282 N-N= 3.445170027978D+02 E-N=-6.173560084524D+02 KE=-3.445379896043D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058800 0.000034522 0.000099433 2 6 -0.000042729 0.000026420 0.000033138 3 6 -0.000020832 -0.000043513 -0.000045434 4 6 0.000026501 -0.000000256 -0.000070758 5 6 -0.000027470 -0.000038444 -0.000017944 6 6 -0.000034445 0.000034310 0.000064010 7 1 0.000002603 0.000013840 0.000014360 8 1 -0.000003349 0.000005503 0.000004433 9 1 -0.000001855 -0.000005802 -0.000002709 10 1 0.000001015 0.000005034 0.000011051 11 8 -0.000216800 0.000117893 0.000249465 12 16 0.000074169 -0.000020351 0.000051670 13 8 0.000109148 0.000198838 -0.000022130 14 6 0.000134279 0.000024740 -0.000184749 15 1 0.000058471 -0.000153828 0.000127241 16 1 0.000021018 -0.000099291 -0.000211330 17 6 -0.000014014 -0.000083402 -0.000065970 18 1 -0.000004862 -0.000022342 -0.000015764 19 1 -0.000002049 0.000006130 -0.000018012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249465 RMS 0.000082211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263350 RMS 0.000093756 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12344 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21046 0.21784 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33247 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13866083D-05 EMin= 1.07675152D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689862 RMS(Int)= 0.00002381 Iteration 2 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65427 0.00003 0.00000 0.00012 0.00012 2.65438 R5 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66052 -0.00002 0.00000 0.00022 0.00022 2.66074 R7 2.80698 0.00007 0.00000 0.00040 0.00040 2.80737 R8 2.65177 0.00003 0.00000 0.00012 0.00012 2.65189 R9 2.83603 0.00001 0.00000 0.00006 0.00006 2.83608 R10 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R14 2.71073 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R15 2.75659 -0.00010 0.00000 -0.00010 -0.00010 2.75648 R16 3.46963 0.00010 0.00000 0.00051 0.00051 3.47014 R17 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R18 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R19 2.09005 -0.00003 0.00000 -0.00008 -0.00008 2.08998 R20 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 A1 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09887 0.00001 0.00000 0.00031 0.00031 2.09917 A5 2.09205 -0.00001 0.00000 -0.00015 -0.00015 2.09190 A6 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10602 0.00008 0.00000 -0.00063 -0.00063 2.10539 A9 2.08766 -0.00007 0.00000 0.00100 0.00099 2.08865 A10 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08650 A11 2.12355 -0.00007 0.00000 0.00072 0.00071 2.12426 A12 2.07291 0.00007 0.00000 -0.00061 -0.00061 2.07231 A13 2.10205 0.00001 0.00000 0.00028 0.00028 2.10233 A14 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A15 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A16 2.09348 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09481 0.00000 0.00000 0.00004 0.00005 2.09485 A19 2.15750 0.00002 0.00000 0.00046 0.00045 2.15795 A20 1.97140 -0.00016 0.00000 -0.00119 -0.00119 1.97021 A21 1.69966 -0.00009 0.00000 0.00057 0.00056 1.70022 A22 1.86916 0.00026 0.00000 0.00175 0.00175 1.87092 A23 2.02349 0.00023 0.00000 0.00176 0.00175 2.02524 A24 1.95563 0.00004 0.00000 0.00049 0.00049 1.95612 A25 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A26 1.81401 -0.00003 0.00000 0.00006 0.00007 1.81408 A27 1.81841 -0.00017 0.00000 -0.00132 -0.00132 1.81709 A28 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A29 1.88779 0.00022 0.00000 0.00291 0.00291 1.89070 A30 1.94421 -0.00007 0.00000 -0.00113 -0.00113 1.94309 A31 1.96587 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A32 1.89344 -0.00018 0.00000 -0.00164 -0.00164 1.89180 A33 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A34 1.85649 0.00003 0.00000 -0.00052 -0.00052 1.85597 D1 0.00557 0.00007 0.00000 0.00247 0.00247 0.00804 D2 -3.12879 0.00000 0.00000 -0.00069 -0.00069 -3.12947 D3 3.14070 0.00005 0.00000 0.00208 0.00208 -3.14040 D4 0.00635 -0.00002 0.00000 -0.00108 -0.00107 0.00527 D5 0.00107 -0.00002 0.00000 -0.00084 -0.00084 0.00023 D6 3.13494 -0.00002 0.00000 -0.00033 -0.00033 3.13461 D7 -3.13406 0.00000 0.00000 -0.00045 -0.00045 -3.13451 D8 -0.00019 0.00000 0.00000 0.00006 0.00006 -0.00013 D9 -0.00546 -0.00004 0.00000 -0.00136 -0.00136 -0.00682 D10 -3.11756 -0.00008 0.00000 -0.00621 -0.00621 -3.12377 D11 3.12890 0.00002 0.00000 0.00180 0.00179 3.13069 D12 0.01679 -0.00002 0.00000 -0.00305 -0.00305 0.01374 D13 -0.00124 -0.00003 0.00000 -0.00135 -0.00135 -0.00260 D14 3.12780 -0.00008 0.00000 -0.00625 -0.00625 3.12154 D15 3.11117 0.00001 0.00000 0.00342 0.00342 3.11459 D16 -0.04297 -0.00004 0.00000 -0.00148 -0.00148 -0.04445 D17 2.32543 0.00024 0.00000 0.01169 0.01169 2.33712 D18 -1.87838 0.00011 0.00000 0.01084 0.01084 -1.86754 D19 0.20602 0.00006 0.00000 0.00931 0.00931 0.21533 D20 -0.78670 0.00020 0.00000 0.00686 0.00687 -0.77983 D21 1.29268 0.00007 0.00000 0.00602 0.00602 1.29870 D22 -2.90611 0.00002 0.00000 0.00448 0.00449 -2.90162 D23 0.00789 0.00008 0.00000 0.00299 0.00299 0.01088 D24 -3.12897 0.00000 0.00000 -0.00066 -0.00065 -3.12962 D25 -3.12152 0.00013 0.00000 0.00774 0.00773 -3.11378 D26 0.02481 0.00005 0.00000 0.00409 0.00409 0.02890 D27 0.54016 -0.00017 0.00000 -0.00679 -0.00679 0.53337 D28 2.61839 -0.00001 0.00000 -0.00503 -0.00503 2.61336 D29 -1.52785 -0.00003 0.00000 -0.00559 -0.00559 -1.53345 D30 -2.61389 -0.00022 0.00000 -0.01165 -0.01165 -2.62554 D31 -0.53566 -0.00006 0.00000 -0.00989 -0.00989 -0.54555 D32 1.60128 -0.00009 0.00000 -0.01045 -0.01045 1.59083 D33 -0.00783 -0.00005 0.00000 -0.00190 -0.00190 -0.00973 D34 3.14148 -0.00006 0.00000 -0.00241 -0.00241 3.13907 D35 3.12904 0.00002 0.00000 0.00173 0.00173 3.13077 D36 -0.00483 0.00002 0.00000 0.00122 0.00122 -0.00361 D37 1.30452 0.00019 0.00000 -0.00090 -0.00090 1.30362 D38 -0.65259 -0.00001 0.00000 -0.00280 -0.00280 -0.65539 D39 -0.05624 0.00021 0.00000 0.00860 0.00860 -0.04764 D40 -2.21036 0.00004 0.00000 0.00684 0.00684 -2.20352 D41 2.07476 0.00010 0.00000 0.00754 0.00754 2.08230 D42 1.03467 -0.00014 0.00000 -0.00479 -0.00480 1.02987 D43 -1.07655 -0.00007 0.00000 -0.00419 -0.00419 -1.08073 D44 -3.09791 -0.00003 0.00000 -0.00284 -0.00284 -3.10076 D45 -1.00430 -0.00001 0.00000 -0.00426 -0.00426 -1.00857 D46 -3.11552 0.00006 0.00000 -0.00366 -0.00365 -3.11917 D47 1.14630 0.00011 0.00000 -0.00231 -0.00231 1.14399 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036078 0.001800 NO RMS Displacement 0.006897 0.001200 NO Predicted change in Energy=-1.072610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820848 -1.069176 0.069173 2 6 0 -1.587438 -1.392038 0.635524 3 6 0 -0.535264 -0.461629 0.618811 4 6 0 -0.727733 0.797934 0.019708 5 6 0 -1.969079 1.107579 -0.556910 6 6 0 -3.012974 0.182039 -0.527934 7 1 0 -3.633362 -1.794178 0.086060 8 1 0 -1.438777 -2.370344 1.088803 9 1 0 -2.121034 2.076247 -1.031984 10 1 0 -3.973605 0.430404 -0.975220 11 8 0 1.701679 1.339506 -0.035457 12 16 0 2.091261 -0.285487 0.014490 13 8 0 1.826714 -0.971219 -1.245469 14 6 0 0.356517 1.835396 -0.001422 15 1 0 0.290157 2.490246 -0.895626 16 1 0 0.321705 2.461308 0.915737 17 6 0 0.788280 -0.805266 1.199455 18 1 0 0.956763 -0.277837 2.156845 19 1 0 0.890069 -1.882890 1.416447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395097 0.000000 3 C 2.427985 1.404639 0.000000 4 C 2.805295 2.431933 1.408001 0.000000 5 C 2.419866 2.795645 2.429106 1.403320 0.000000 6 C 1.399639 2.421468 2.805063 2.429313 1.395414 7 H 1.089078 2.156254 3.414341 3.894371 3.406382 8 H 2.154717 1.088414 2.163428 3.418557 3.884010 9 H 3.405286 3.885139 3.417690 2.163660 1.089543 10 H 2.160636 3.407284 3.893437 3.414769 2.156774 11 O 5.125032 4.327798 2.945516 2.489656 3.714858 12 S 4.974532 3.891396 2.700900 3.020026 4.330530 13 O 4.830912 3.920670 3.051911 3.354963 4.382186 14 C 4.305482 3.821124 2.540922 1.500791 2.499336 15 H 4.824798 4.576234 3.418831 2.176662 2.670327 16 H 4.801732 4.309480 3.060411 2.161250 3.041211 17 C 3.791173 2.511246 1.485599 2.502069 3.787720 18 H 4.388045 3.166831 2.150691 2.926118 4.224263 19 H 4.030903 2.643637 2.165128 3.428554 4.583859 6 7 8 9 10 6 C 0.000000 7 H 2.160395 0.000000 8 H 3.406845 2.480658 0.000000 9 H 2.153519 4.303178 4.973467 0.000000 10 H 1.088376 2.488141 4.304618 2.478717 0.000000 11 O 4.879571 6.188489 4.988929 4.018580 5.823957 12 S 5.154223 5.920521 4.238153 4.941288 6.186649 13 O 5.026673 5.680022 4.250859 4.991727 5.973381 14 C 3.790023 5.394496 4.701055 2.694128 4.655346 15 H 4.046442 5.891859 5.527432 2.450272 4.735922 16 H 4.289445 5.868567 5.145299 3.147835 5.113705 17 C 4.290475 4.665674 2.724242 4.663319 5.378815 18 H 4.814389 5.258963 3.355281 5.018285 5.883874 19 H 4.824758 4.715848 2.401767 5.544035 5.892939 11 12 13 14 15 11 O 0.000000 12 S 1.671787 0.000000 13 O 2.611363 1.458667 0.000000 14 C 1.434059 2.740025 3.403854 0.000000 15 H 2.014073 3.431761 3.803306 1.110330 0.000000 16 H 2.016813 3.389462 4.326442 1.110926 1.811869 17 C 2.638058 1.836319 2.661491 2.932852 3.936736 18 H 2.824338 2.424217 3.579572 3.079638 4.174235 19 H 3.626372 2.441319 2.965508 4.015057 4.982961 16 17 18 19 16 H 0.000000 17 C 3.311901 0.000000 18 H 3.073526 1.105968 0.000000 19 H 4.409739 1.103957 1.768851 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 2.829035 -0.912937 0.154418 2 6 0 1.613004 -1.422991 -0.301004 3 6 0 0.511657 -0.570628 -0.484092 4 6 0 0.637273 0.802228 -0.197811 5 6 0 1.861987 1.302257 0.270540 6 6 0 2.954756 0.451329 0.440706 7 1 0 3.679862 -1.578410 0.293449 8 1 0 1.516312 -2.486438 -0.511659 9 1 0 1.962575 2.361602 0.504578 10 1 0 3.902043 0.847020 0.802145 11 8 0 -1.817869 1.214048 -0.230504 12 16 0 -2.118306 -0.395835 0.105486 13 8 0 -1.812029 -0.753944 1.485943 14 6 0 -0.501933 1.757895 -0.400995 15 1 0 -0.468117 2.605822 0.315041 16 1 0 -0.504761 2.153524 -1.439083 17 6 0 -0.793291 -1.108898 -0.947103 18 1 0 -0.993880 -0.828901 -1.998070 19 1 0 -0.836879 -2.211214 -0.905643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767035 0.7856720 0.6574120 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4172891794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001480 0.000731 0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772250186267E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002483 -0.000041259 -0.000033166 2 6 -0.000027345 0.000083089 0.000169999 3 6 0.000059781 0.000052595 -0.000008922 4 6 0.000050799 -0.000150661 0.000101718 5 6 -0.000023381 0.000087598 0.000164581 6 6 -0.000006524 0.000004346 -0.000017749 7 1 -0.000001975 0.000008191 0.000021174 8 1 0.000020007 -0.000027939 -0.000050373 9 1 0.000028002 -0.000022203 -0.000076742 10 1 0.000002664 0.000002649 -0.000004030 11 8 -0.000088737 0.000007536 0.000296364 12 16 -0.000024786 -0.000134157 0.000082669 13 8 -0.000010109 0.000130730 0.000043234 14 6 0.000099550 -0.000059379 -0.000288214 15 1 -0.000031691 -0.000086778 -0.000048244 16 1 -0.000040212 0.000079705 0.000000394 17 6 -0.000012067 0.000057597 -0.000310861 18 1 -0.000006938 0.000012631 0.000061836 19 1 0.000010480 -0.000004292 -0.000103670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310861 RMS 0.000093577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178477 RMS 0.000057134 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 5.0454D-01 1.1267D-01 Trust test= 1.51D+00 RLast= 3.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02553 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10252 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21104 0.21694 0.22000 0.22644 0.23618 Eigenvalues --- 0.24406 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33034 0.33246 0.34524 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37595 0.39523 0.40649 Eigenvalues --- 0.41477 0.44350 0.45288 0.45804 0.46259 Eigenvalues --- 0.92108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44656172D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08240 -1.08240 Iteration 1 RMS(Cart)= 0.01384097 RMS(Int)= 0.00010895 Iteration 2 RMS(Cart)= 0.00012940 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00005 2.63630 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65447 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.66074 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R7 2.80737 -0.00015 0.00043 -0.00068 -0.00025 2.80712 R8 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65197 R9 2.83608 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R10 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R14 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70869 R15 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75616 R16 3.47014 -0.00018 0.00055 -0.00172 -0.00116 3.46898 R17 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R18 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09897 R19 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09027 R20 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09360 0.00001 0.00005 0.00015 0.00019 2.09380 A4 2.09917 -0.00001 0.00033 0.00034 0.00066 2.09983 A5 2.09190 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A6 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10539 -0.00001 -0.00068 -0.00153 -0.00216 2.10323 A9 2.08865 -0.00002 0.00108 0.00168 0.00268 2.09133 A10 2.08650 0.00002 -0.00018 -0.00009 -0.00026 2.08624 A11 2.12426 0.00003 0.00076 0.00185 0.00253 2.12678 A12 2.07231 -0.00005 -0.00065 -0.00175 -0.00235 2.06995 A13 2.10233 -0.00001 0.00031 0.00028 0.00057 2.10290 A14 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A19 2.15795 -0.00002 0.00048 0.00031 0.00069 2.15864 A20 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96695 A21 1.70022 -0.00002 0.00061 0.00036 0.00090 1.70111 A22 1.87092 0.00005 0.00190 0.00050 0.00240 1.87332 A23 2.02524 0.00004 0.00190 0.00148 0.00328 2.02852 A24 1.95612 -0.00003 0.00053 -0.00083 -0.00028 1.95584 A25 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A26 1.81408 0.00006 0.00007 0.00063 0.00074 1.81482 A27 1.81709 -0.00004 -0.00143 -0.00016 -0.00156 1.81553 A28 1.90786 0.00002 -0.00021 -0.00001 -0.00023 1.90763 A29 1.89070 0.00015 0.00315 0.00352 0.00662 1.89731 A30 1.94309 -0.00004 -0.00122 -0.00053 -0.00174 1.94135 A31 1.96575 -0.00005 -0.00013 -0.00122 -0.00134 1.96441 A32 1.89180 -0.00007 -0.00177 -0.00066 -0.00243 1.88938 A33 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A34 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85560 D1 0.00804 0.00000 0.00267 -0.00101 0.00167 0.00971 D2 -3.12947 0.00004 -0.00074 0.00320 0.00246 -3.12701 D3 -3.14040 -0.00001 0.00225 -0.00104 0.00121 -3.13919 D4 0.00527 0.00003 -0.00116 0.00317 0.00201 0.00728 D5 0.00023 -0.00001 -0.00091 -0.00055 -0.00145 -0.00122 D6 3.13461 -0.00002 -0.00036 -0.00107 -0.00143 3.13319 D7 -3.13451 0.00000 -0.00049 -0.00051 -0.00100 -3.13551 D8 -0.00013 -0.00001 0.00006 -0.00103 -0.00097 -0.00110 D9 -0.00682 0.00001 -0.00148 0.00205 0.00057 -0.00625 D10 -3.12377 0.00004 -0.00672 0.00196 -0.00475 -3.12852 D11 3.13069 -0.00003 0.00194 -0.00216 -0.00022 3.13047 D12 0.01374 0.00000 -0.00330 -0.00225 -0.00554 0.00820 D13 -0.00260 -0.00002 -0.00146 -0.00154 -0.00300 -0.00560 D14 3.12154 -0.00001 -0.00677 -0.00116 -0.00792 3.11362 D15 3.11459 -0.00004 0.00370 -0.00150 0.00221 3.11680 D16 -0.04445 -0.00003 -0.00160 -0.00111 -0.00271 -0.04716 D17 2.33712 0.00008 0.01265 0.00908 0.02175 2.35887 D18 -1.86754 0.00005 0.01174 0.01018 0.02191 -1.84563 D19 0.21533 0.00005 0.01008 0.00925 0.01933 0.23466 D20 -0.77983 0.00010 0.00743 0.00901 0.01647 -0.76336 D21 1.29870 0.00008 0.00652 0.01011 0.01663 1.31532 D22 -2.90162 0.00007 0.00486 0.00918 0.01405 -2.88758 D23 0.01088 0.00001 0.00324 0.00000 0.00324 0.01412 D24 -3.12962 0.00005 -0.00071 0.00449 0.00379 -3.12584 D25 -3.11378 0.00000 0.00837 -0.00041 0.00795 -3.10583 D26 0.02890 0.00004 0.00443 0.00408 0.00850 0.03740 D27 0.53337 -0.00014 -0.00735 -0.01342 -0.02079 0.51258 D28 2.61336 -0.00005 -0.00545 -0.01213 -0.01760 2.59576 D29 -1.53345 -0.00008 -0.00606 -0.01347 -0.01952 -1.55296 D30 -2.62554 -0.00013 -0.01261 -0.01302 -0.02564 -2.65118 D31 -0.54555 -0.00003 -0.01070 -0.01173 -0.02245 -0.56800 D32 1.59083 -0.00007 -0.01131 -0.01307 -0.02437 1.56646 D33 -0.00973 0.00000 -0.00206 0.00105 -0.00102 -0.01075 D34 3.13907 0.00001 -0.00261 0.00157 -0.00104 3.13803 D35 3.13077 -0.00004 0.00187 -0.00343 -0.00156 3.12921 D36 -0.00361 -0.00003 0.00132 -0.00291 -0.00158 -0.00519 D37 1.30362 0.00001 -0.00098 -0.00859 -0.00957 1.29404 D38 -0.65539 0.00000 -0.00303 -0.00872 -0.01172 -0.66711 D39 -0.04764 0.00015 0.00931 0.01793 0.02725 -0.02039 D40 -2.20352 0.00012 0.00740 0.01759 0.02500 -2.17852 D41 2.08230 0.00008 0.00816 0.01743 0.02557 2.10787 D42 1.02987 -0.00007 -0.00519 -0.00489 -0.01010 1.01977 D43 -1.08073 -0.00007 -0.00453 -0.00593 -0.01046 -1.09120 D44 -3.10076 -0.00006 -0.00308 -0.00503 -0.00812 -3.10888 D45 -1.00857 0.00004 -0.00462 -0.00302 -0.00764 -1.01621 D46 -3.11917 0.00005 -0.00396 -0.00406 -0.00800 -3.12717 D47 1.14399 0.00006 -0.00250 -0.00316 -0.00566 1.13833 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058135 0.001800 NO RMS Displacement 0.013836 0.001200 NO Predicted change in Energy=-1.620412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.825898 -1.065580 0.077424 2 6 0 -1.590286 -1.391454 0.637140 3 6 0 -0.534709 -0.464996 0.613295 4 6 0 -0.726539 0.794525 0.014002 5 6 0 -1.969336 1.106089 -0.558548 6 6 0 -3.016500 0.184573 -0.522218 7 1 0 -3.640983 -1.787457 0.101122 8 1 0 -1.442211 -2.369883 1.090385 9 1 0 -2.119705 2.073424 -1.036889 10 1 0 -3.978301 0.435266 -0.965659 11 8 0 1.703077 1.346084 -0.014676 12 16 0 2.101284 -0.276583 0.028704 13 8 0 1.857477 -0.950061 -1.241810 14 6 0 0.355429 1.834310 -0.007908 15 1 0 0.298294 2.476476 -0.911480 16 1 0 0.304933 2.472481 0.899785 17 6 0 0.787727 -0.813509 1.193219 18 1 0 0.949632 -0.299302 2.159082 19 1 0 0.889644 -1.893807 1.396061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395068 0.000000 3 C 2.428458 1.404683 0.000000 4 C 2.805587 2.431638 1.407957 0.000000 5 C 2.419567 2.794829 2.428925 1.403363 0.000000 6 C 1.399565 2.421169 2.805462 2.429710 1.395372 7 H 1.089051 2.156268 3.414698 3.894638 3.406196 8 H 2.154503 1.088430 2.163278 3.418225 3.883197 9 H 3.404959 3.884332 3.417440 2.163531 1.089568 10 H 2.160693 3.407123 3.893828 3.415078 2.156776 11 O 5.131883 4.331884 2.946531 2.491601 3.720217 12 S 4.990192 3.903949 2.706604 3.023917 4.338962 13 O 4.867004 3.951247 3.065821 3.361218 4.397625 14 C 4.305518 3.821969 2.542646 1.500763 2.497608 15 H 4.825419 4.574477 3.416298 2.176180 2.672952 16 H 4.795441 4.311708 3.068524 2.159649 3.027550 17 C 3.790360 2.509619 1.485466 2.503863 3.788791 18 H 4.378939 3.155992 2.149460 2.933833 4.228594 19 H 4.028650 2.641661 2.164026 3.427720 4.581882 6 7 8 9 10 6 C 0.000000 7 H 2.160424 0.000000 8 H 3.406482 2.480415 0.000000 9 H 2.153343 4.302994 4.972652 0.000000 10 H 1.088370 2.488434 4.304408 2.478510 0.000000 11 O 4.886831 6.196085 4.992235 4.023383 5.831983 12 S 5.167968 5.938149 4.250345 4.947199 6.201358 13 O 5.055775 5.721692 4.282870 5.000144 6.004307 14 C 3.788938 5.394478 4.702446 2.691146 4.653582 15 H 4.048729 5.892741 5.524855 2.454568 4.739066 16 H 4.276509 5.861329 5.151439 3.128710 5.096687 17 C 4.290808 4.664196 2.721305 4.664861 5.379147 18 H 4.811830 5.246289 3.339212 5.026419 5.881166 19 H 4.822595 4.713254 2.399508 5.542054 5.890603 11 12 13 14 15 11 O 0.000000 12 S 1.671377 0.000000 13 O 2.608061 1.458499 0.000000 14 C 1.433376 2.739566 3.395790 0.000000 15 H 2.013817 3.422580 3.779065 1.109992 0.000000 16 H 2.014898 3.397501 4.325577 1.110729 1.811281 17 C 2.638318 1.835706 2.663152 2.939479 3.936154 18 H 2.828462 2.421844 3.579628 3.098584 4.190171 19 H 3.626120 2.439908 2.964071 4.019375 4.977331 16 17 18 19 16 H 0.000000 17 C 3.334205 0.000000 18 H 3.111951 1.106125 0.000000 19 H 4.433131 1.103892 1.768685 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 2.838418 -0.910100 0.152961 2 6 0 1.620552 -1.424811 -0.292112 3 6 0 0.515305 -0.576533 -0.470969 4 6 0 0.639364 0.797797 -0.191383 5 6 0 1.865249 1.302067 0.269430 6 6 0 2.961772 0.455164 0.435131 7 1 0 3.692195 -1.572671 0.287478 8 1 0 1.525172 -2.489448 -0.497370 9 1 0 1.963637 2.362043 0.501659 10 1 0 3.909955 0.854785 0.789815 11 8 0 -1.816976 1.210922 -0.252994 12 16 0 -2.124714 -0.394136 0.097129 13 8 0 -1.838822 -0.731832 1.486894 14 6 0 -0.498529 1.754121 -0.398587 15 1 0 -0.473484 2.595070 0.325471 16 1 0 -0.487159 2.159548 -1.432617 17 6 0 -0.788075 -1.122607 -0.928805 18 1 0 -0.982133 -0.862493 -1.986252 19 1 0 -0.830713 -2.223968 -0.867456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852302 0.7816895 0.6542903 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2778698444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003194 0.001194 0.000247 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772482398956E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034324 -0.000078916 -0.000082416 2 6 -0.000043425 -0.000062430 0.000017282 3 6 0.000015347 0.000244405 -0.000055149 4 6 0.000109395 -0.000338935 0.000338583 5 6 -0.000061060 0.000117637 0.000029455 6 6 0.000019509 -0.000000041 -0.000065465 7 1 -0.000006291 0.000005976 0.000021844 8 1 -0.000009601 -0.000020468 0.000010156 9 1 -0.000008497 0.000018512 -0.000010671 10 1 -0.000000886 0.000004875 0.000004324 11 8 0.000059998 0.000058179 0.000518236 12 16 -0.000103100 -0.000116845 0.000013569 13 8 -0.000153036 -0.000113323 -0.000054719 14 6 0.000064512 -0.000062447 -0.000391700 15 1 -0.000128240 0.000020443 -0.000265397 16 1 0.000011041 0.000234474 0.000174395 17 6 0.000189730 0.000197265 -0.000252549 18 1 -0.000031213 0.000032347 0.000137302 19 1 0.000041493 -0.000140707 -0.000087078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518236 RMS 0.000145810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307647 RMS 0.000085283 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6965D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02648 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07858 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15785 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21218 0.21715 0.22000 0.22643 0.23691 Eigenvalues --- 0.24557 0.25804 0.31352 0.32510 0.32913 Eigenvalues --- 0.33112 0.33421 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35607 0.38692 0.39694 0.40805 Eigenvalues --- 0.41478 0.44524 0.45348 0.45804 0.46262 Eigenvalues --- 0.92349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47102057D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78746 -0.76226 -0.02521 Iteration 1 RMS(Cart)= 0.01694227 RMS(Int)= 0.00019088 Iteration 2 RMS(Cart)= 0.00022078 RMS(Int)= 0.00006091 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63630 0.00000 -0.00004 -0.00005 -0.00007 2.63622 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R5 2.05684 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.80712 -0.00006 -0.00019 0.00036 0.00019 2.80731 R8 2.65197 0.00008 0.00007 0.00044 0.00050 2.65247 R9 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83668 R10 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63677 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R14 2.70869 0.00007 -0.00104 -0.00040 -0.00146 2.70723 R15 2.75616 0.00013 -0.00025 0.00016 -0.00009 2.75607 R16 3.46898 -0.00031 -0.00090 -0.00149 -0.00235 3.46663 R17 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R18 2.09897 0.00028 -0.00031 0.00058 0.00026 2.09924 R19 2.09027 0.00013 0.00023 0.00048 0.00071 2.09098 R20 2.08605 0.00013 -0.00010 0.00060 0.00051 2.08656 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09539 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09983 -0.00002 0.00053 0.00027 0.00076 2.10060 A5 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09177 0.00002 -0.00027 0.00000 -0.00025 2.09152 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A8 2.10323 -0.00005 -0.00172 -0.00112 -0.00272 2.10051 A9 2.09133 0.00002 0.00214 0.00128 0.00326 2.09460 A10 2.08624 0.00002 -0.00021 -0.00021 -0.00038 2.08587 A11 2.12678 0.00016 0.00201 0.00213 0.00393 2.13072 A12 2.06995 -0.00017 -0.00187 -0.00190 -0.00362 2.06634 A13 2.10290 -0.00002 0.00046 0.00027 0.00068 2.10359 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A15 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A19 2.15864 -0.00008 0.00055 -0.00060 -0.00035 2.15829 A20 1.96695 0.00002 -0.00260 -0.00071 -0.00329 1.96365 A21 1.70111 0.00012 0.00072 -0.00005 0.00051 1.70162 A22 1.87332 -0.00019 0.00194 -0.00009 0.00186 1.87518 A23 2.02852 -0.00015 0.00263 0.00084 0.00318 2.03170 A24 1.95584 -0.00010 -0.00021 -0.00094 -0.00109 1.95476 A25 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A26 1.81482 0.00016 0.00058 0.00126 0.00195 1.81676 A27 1.81553 0.00001 -0.00126 -0.00132 -0.00250 1.81303 A28 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A29 1.89731 -0.00007 0.00528 0.00139 0.00658 1.90390 A30 1.94135 0.00001 -0.00139 -0.00030 -0.00169 1.93966 A31 1.96441 0.00001 -0.00106 -0.00062 -0.00164 1.96277 A32 1.88938 0.00009 -0.00195 0.00039 -0.00156 1.88782 A33 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A34 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 D1 0.00971 -0.00003 0.00138 0.00089 0.00227 0.01198 D2 -3.12701 0.00000 0.00192 -0.00104 0.00089 -3.12612 D3 -3.13919 0.00000 0.00101 0.00201 0.00302 -3.13617 D4 0.00728 0.00002 0.00155 0.00008 0.00164 0.00891 D5 -0.00122 0.00001 -0.00116 -0.00010 -0.00126 -0.00248 D6 3.13319 0.00001 -0.00113 0.00069 -0.00045 3.13273 D7 -3.13551 -0.00001 -0.00080 -0.00122 -0.00201 -3.13751 D8 -0.00110 -0.00001 -0.00076 -0.00043 -0.00120 -0.00230 D9 -0.00625 0.00001 0.00041 -0.00074 -0.00033 -0.00659 D10 -3.12852 0.00007 -0.00390 -0.00034 -0.00422 -3.13274 D11 3.13047 -0.00001 -0.00013 0.00118 0.00105 3.13152 D12 0.00820 0.00004 -0.00444 0.00159 -0.00284 0.00536 D13 -0.00560 0.00001 -0.00240 -0.00018 -0.00258 -0.00818 D14 3.11362 0.00008 -0.00639 0.00092 -0.00546 3.10816 D15 3.11680 -0.00004 0.00183 -0.00061 0.00122 3.11803 D16 -0.04716 0.00002 -0.00217 0.00049 -0.00166 -0.04882 D17 2.35887 -0.00008 0.01742 0.00600 0.02347 2.38234 D18 -1.84563 0.00000 0.01753 0.00717 0.02469 -1.82093 D19 0.23466 0.00004 0.01546 0.00678 0.02226 0.25692 D20 -0.76336 -0.00003 0.01314 0.00642 0.01961 -0.74375 D21 1.31532 0.00005 0.01324 0.00759 0.02084 1.33616 D22 -2.88758 0.00009 0.01118 0.00720 0.01840 -2.86918 D23 0.01412 -0.00003 0.00263 0.00097 0.00361 0.01773 D24 -3.12584 0.00001 0.00297 -0.00063 0.00234 -3.12349 D25 -3.10583 -0.00010 0.00646 -0.00015 0.00629 -3.09954 D26 0.03740 -0.00005 0.00679 -0.00175 0.00502 0.04242 D27 0.51258 -0.00009 -0.01654 -0.01457 -0.03116 0.48142 D28 2.59576 -0.00007 -0.01398 -0.01301 -0.02704 2.56872 D29 -1.55296 -0.00006 -0.01551 -0.01344 -0.02893 -1.58190 D30 -2.65118 -0.00002 -0.02049 -0.01346 -0.03397 -2.68515 D31 -0.56800 -0.00001 -0.01793 -0.01189 -0.02986 -0.59786 D32 1.56646 0.00000 -0.01946 -0.01232 -0.03175 1.53471 D33 -0.01075 0.00002 -0.00085 -0.00084 -0.00169 -0.01244 D34 3.13803 0.00002 -0.00088 -0.00162 -0.00250 3.13553 D35 3.12921 -0.00002 -0.00119 0.00077 -0.00043 3.12878 D36 -0.00519 -0.00002 -0.00122 -0.00002 -0.00124 -0.00643 D37 1.29404 -0.00022 -0.00756 -0.01301 -0.02058 1.27347 D38 -0.66711 -0.00007 -0.00930 -0.01266 -0.02190 -0.68901 D39 -0.02039 0.00009 0.02167 0.02061 0.04229 0.02189 D40 -2.17852 0.00019 0.01986 0.02033 0.04019 -2.13833 D41 2.10787 0.00011 0.02033 0.02017 0.04046 2.14833 D42 1.01977 0.00004 -0.00808 -0.00138 -0.00951 1.01026 D43 -1.09120 0.00001 -0.00834 -0.00206 -0.01041 -1.10161 D44 -3.10888 -0.00003 -0.00647 -0.00192 -0.00842 -3.11730 D45 -1.01621 0.00003 -0.00612 -0.00055 -0.00670 -1.02290 D46 -3.12717 0.00000 -0.00639 -0.00123 -0.00760 -3.13477 D47 1.13833 -0.00004 -0.00451 -0.00110 -0.00561 1.13272 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056144 0.001800 NO RMS Displacement 0.016929 0.001200 NO Predicted change in Energy=-1.451338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.830856 -1.062085 0.085704 2 6 0 -1.593024 -1.391393 0.638362 3 6 0 -0.533938 -0.468689 0.608292 4 6 0 -0.724924 0.790916 0.009147 5 6 0 -1.969287 1.104556 -0.559497 6 6 0 -3.019864 0.187335 -0.515849 7 1 0 -3.648881 -1.780285 0.117036 8 1 0 -1.446185 -2.369715 1.092371 9 1 0 -2.118530 2.071196 -1.039733 10 1 0 -3.983114 0.441100 -0.954341 11 8 0 1.704338 1.354166 0.014596 12 16 0 2.111179 -0.266324 0.045531 13 8 0 1.887187 -0.922812 -1.237408 14 6 0 0.354682 1.833569 -0.016381 15 1 0 0.309959 2.456035 -0.934348 16 1 0 0.284770 2.490724 0.876529 17 6 0 0.787508 -0.823635 1.186823 18 1 0 0.942057 -0.326563 2.163233 19 1 0 0.889952 -1.907500 1.370966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395028 0.000000 3 C 2.429208 1.404974 0.000000 4 C 2.806140 2.431457 1.407855 0.000000 5 C 2.419280 2.793958 2.428797 1.403626 0.000000 6 C 1.399514 2.420838 2.806045 2.430366 1.395317 7 H 1.089017 2.156286 3.415332 3.895156 3.406030 8 H 2.154202 1.088485 2.163429 3.418066 3.882378 9 H 3.404625 3.883514 3.417300 2.163655 1.089630 10 H 2.160777 3.406944 3.894401 3.415624 2.156751 11 O 5.139194 4.335871 2.947058 2.493711 3.726581 12 S 5.005852 3.916420 2.711880 3.026972 4.346904 13 O 4.902036 3.981200 3.078097 3.363612 4.409328 14 C 4.306145 3.823954 2.545634 1.501108 2.495449 15 H 4.825184 4.571375 3.412611 2.175727 2.676187 16 H 4.791137 4.318990 3.082266 2.158977 3.010716 17 C 3.789707 2.508005 1.485565 2.506221 3.790445 18 H 4.369438 3.144158 2.148627 2.944091 4.235242 19 H 4.026293 2.639743 2.163171 3.426926 4.579783 6 7 8 9 10 6 C 0.000000 7 H 2.160495 0.000000 8 H 3.406074 2.480036 0.000000 9 H 2.153089 4.302790 4.971882 0.000000 10 H 1.088358 2.488797 4.304151 2.478141 0.000000 11 O 4.894992 6.204211 4.995466 4.029896 5.841202 12 S 5.181559 5.956130 4.263211 4.953003 6.216156 13 O 5.082541 5.763492 4.316569 5.004891 6.033309 14 C 3.787758 5.395022 4.705321 2.687097 4.651367 15 H 4.050909 5.892728 5.520824 2.461050 4.742452 16 H 4.262033 5.855935 5.163978 3.102244 5.076208 17 C 4.291530 4.662743 2.718211 4.667189 5.379867 18 H 4.810238 5.232298 3.320379 5.037403 5.879276 19 H 4.820276 4.710576 2.397664 5.540077 5.888102 11 12 13 14 15 11 O 0.000000 12 S 1.671067 0.000000 13 O 2.604913 1.458452 0.000000 14 C 1.432606 2.738369 3.381880 0.000000 15 H 2.014671 3.408195 3.741136 1.110013 0.000000 16 H 2.012428 3.409933 4.323043 1.110869 1.811384 17 C 2.637709 1.834461 2.663837 2.948859 3.934927 18 H 2.832413 2.419739 3.579545 3.124403 4.211580 19 H 3.625111 2.437546 2.961031 4.025772 4.969034 16 17 18 19 16 H 0.000000 17 C 3.366601 0.000000 18 H 3.166187 1.106500 0.000000 19 H 4.467112 1.104159 1.769114 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 2.848378 -0.906082 0.151102 2 6 0 1.628662 -1.426588 -0.281875 3 6 0 0.518794 -0.583095 -0.456984 4 6 0 0.640509 0.792917 -0.185264 5 6 0 1.867719 1.302496 0.266899 6 6 0 2.968712 0.460546 0.427666 7 1 0 3.705901 -1.564900 0.279830 8 1 0 1.535677 -2.492480 -0.481945 9 1 0 1.963898 2.363591 0.495198 10 1 0 3.918049 0.865227 0.773377 11 8 0 -1.816940 1.205446 -0.281989 12 16 0 -2.130765 -0.393401 0.089045 13 8 0 -1.863367 -0.704660 1.488580 14 6 0 -0.496713 1.750351 -0.393518 15 1 0 -0.483087 2.579058 0.344849 16 1 0 -0.468814 2.173135 -1.420409 17 6 0 -0.783063 -1.139257 -0.907269 18 1 0 -0.970527 -0.903985 -1.972092 19 1 0 -0.824375 -2.239249 -0.820800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944699 0.7778775 0.6512701 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1469855275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003844 0.001094 0.000055 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772713171485E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111397 -0.000103192 -0.000061131 2 6 -0.000049357 -0.000031104 0.000018822 3 6 -0.000020371 0.000325450 -0.000177866 4 6 0.000192454 -0.000410990 0.000452043 5 6 -0.000103051 0.000142840 0.000082959 6 6 0.000086149 0.000040635 -0.000100787 7 1 0.000005760 -0.000013025 -0.000024118 8 1 0.000002392 -0.000005047 0.000002402 9 1 -0.000007171 0.000016832 0.000017412 10 1 0.000004351 -0.000008891 -0.000019729 11 8 0.000167137 0.000135958 0.000737278 12 16 -0.000046368 -0.000050914 -0.000111325 13 8 -0.000238593 -0.000332819 -0.000194700 14 6 -0.000100603 -0.000079019 -0.000460411 15 1 -0.000193724 0.000016966 -0.000332494 16 1 0.000041852 0.000283994 0.000194654 17 6 0.000199816 0.000212061 -0.000076126 18 1 -0.000069344 0.000004706 0.000093722 19 1 0.000017276 -0.000144441 -0.000040607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737278 RMS 0.000190786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370696 RMS 0.000127135 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6854D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02831 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08401 0.09522 0.10395 0.12365 0.12513 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16921 Eigenvalues --- 0.21484 0.21772 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26311 0.31414 0.32514 0.32947 Eigenvalues --- 0.33125 0.33422 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35602 0.39245 0.40256 0.41468 Eigenvalues --- 0.41957 0.44730 0.45346 0.45805 0.46625 Eigenvalues --- 0.93417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15391802D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92824 -0.25537 -0.95090 0.27803 Iteration 1 RMS(Cart)= 0.03152541 RMS(Int)= 0.00071910 Iteration 2 RMS(Cart)= 0.00082044 RMS(Int)= 0.00025864 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 -0.00008 -0.00010 -0.00027 -0.00031 2.63592 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00008 -0.00004 -0.00012 2.05782 R4 2.65502 0.00002 0.00053 0.00031 0.00080 2.65582 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R6 2.66046 -0.00028 -0.00030 -0.00039 -0.00086 2.65960 R7 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R8 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R9 2.83668 -0.00002 0.00055 0.00043 0.00081 2.83749 R10 2.63677 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R11 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00003 -0.00001 -0.00004 2.05666 R13 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R14 2.70723 0.00020 -0.00201 -0.00049 -0.00263 2.70460 R15 2.75607 0.00036 -0.00027 0.00045 0.00018 2.75626 R16 3.46663 -0.00025 -0.00310 -0.00110 -0.00403 3.46259 R17 2.09762 0.00029 -0.00023 0.00038 0.00016 2.09778 R18 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R19 2.09098 0.00008 0.00088 0.00023 0.00111 2.09209 R20 2.08656 0.00014 0.00039 0.00066 0.00106 2.08762 A1 2.09539 -0.00002 -0.00051 -0.00018 -0.00065 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09400 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A4 2.10060 -0.00002 0.00107 0.00035 0.00130 2.10190 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09100 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A8 2.10051 -0.00012 -0.00380 -0.00160 -0.00491 2.09560 A9 2.09460 0.00007 0.00456 0.00176 0.00574 2.10034 A10 2.08587 0.00002 -0.00047 -0.00025 -0.00056 2.08531 A11 2.13072 0.00024 0.00516 0.00293 0.00725 2.13797 A12 2.06634 -0.00026 -0.00477 -0.00265 -0.00677 2.05956 A13 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10471 A14 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 2.15829 -0.00015 0.00001 -0.00137 -0.00268 2.15560 A20 1.96365 0.00014 -0.00493 -0.00029 -0.00512 1.95853 A21 1.70162 0.00014 0.00092 -0.00079 -0.00054 1.70108 A22 1.87518 -0.00033 0.00286 0.00010 0.00300 1.87818 A23 2.03170 -0.00023 0.00467 0.00123 0.00466 2.03636 A24 1.95476 -0.00017 -0.00133 -0.00147 -0.00256 1.95220 A25 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92851 A26 1.81676 0.00021 0.00228 0.00208 0.00483 1.82159 A27 1.81303 0.00003 -0.00301 -0.00225 -0.00494 1.80809 A28 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A29 1.90390 -0.00021 0.00975 0.00154 0.01098 1.91488 A30 1.93966 0.00002 -0.00242 -0.00087 -0.00329 1.93638 A31 1.96277 0.00004 -0.00239 -0.00068 -0.00292 1.95985 A32 1.88782 0.00021 -0.00263 0.00046 -0.00216 1.88565 A33 1.91243 -0.00004 -0.00249 -0.00040 -0.00271 1.90972 A34 1.85547 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 D1 0.01198 -0.00008 0.00255 -0.00013 0.00244 0.01443 D2 -3.12612 0.00000 0.00267 -0.00095 0.00175 -3.12437 D3 -3.13617 -0.00006 0.00304 -0.00008 0.00297 -3.13320 D4 0.00891 0.00001 0.00317 -0.00090 0.00227 0.01118 D5 -0.00248 0.00002 -0.00192 -0.00007 -0.00199 -0.00447 D6 3.13273 0.00001 -0.00129 0.00012 -0.00119 3.13154 D7 -3.13751 0.00000 -0.00241 -0.00012 -0.00251 -3.14002 D8 -0.00230 0.00000 -0.00178 0.00007 -0.00171 -0.00401 D9 -0.00659 0.00005 0.00045 0.00014 0.00057 -0.00602 D10 -3.13274 0.00011 -0.00539 -0.00060 -0.00594 -3.13868 D11 3.13152 -0.00002 0.00032 0.00096 0.00126 3.13278 D12 0.00536 0.00003 -0.00552 0.00022 -0.00524 0.00012 D13 -0.00818 0.00004 -0.00404 0.00005 -0.00399 -0.01217 D14 3.10816 0.00012 -0.00866 0.00125 -0.00735 3.10081 D15 3.11803 -0.00002 0.00167 0.00076 0.00244 3.12047 D16 -0.04882 0.00006 -0.00295 0.00196 -0.00092 -0.04974 D17 2.38234 -0.00019 0.03317 0.00889 0.04222 2.42456 D18 -1.82093 -0.00004 0.03465 0.00989 0.04451 -1.77642 D19 0.25692 -0.00001 0.03108 0.00877 0.03990 0.29682 D20 -0.74375 -0.00013 0.02738 0.00816 0.03572 -0.70803 D21 1.33616 0.00002 0.02885 0.00917 0.03802 1.37418 D22 -2.86918 0.00005 0.02528 0.00804 0.03340 -2.83578 D23 0.01773 -0.00009 0.00470 -0.00025 0.00448 0.02221 D24 -3.12349 0.00000 0.00490 -0.00099 0.00394 -3.11955 D25 -3.09954 -0.00018 0.00904 -0.00148 0.00749 -3.09206 D26 0.04242 -0.00009 0.00924 -0.00222 0.00695 0.04937 D27 0.48142 -0.00004 -0.04102 -0.02212 -0.06331 0.41812 D28 2.56872 -0.00007 -0.03555 -0.01958 -0.05537 2.51334 D29 -1.58190 -0.00005 -0.03844 -0.02017 -0.05854 -1.64044 D30 -2.68515 0.00004 -0.04555 -0.02090 -0.06654 -2.75169 D31 -0.59786 0.00002 -0.04007 -0.01837 -0.05860 -0.65646 D32 1.53471 0.00004 -0.04296 -0.01895 -0.06177 1.47294 D33 -0.01244 0.00007 -0.00173 0.00026 -0.00148 -0.01393 D34 3.13553 0.00007 -0.00235 0.00007 -0.00228 3.13324 D35 3.12878 -0.00003 -0.00193 0.00100 -0.00096 3.12783 D36 -0.00643 -0.00002 -0.00255 0.00081 -0.00175 -0.00818 D37 1.27347 -0.00037 -0.02529 -0.01963 -0.04494 1.22853 D38 -0.68901 -0.00012 -0.02743 -0.01926 -0.04644 -0.73545 D39 0.02189 0.00006 0.05519 0.03093 0.08610 0.10799 D40 -2.13833 0.00026 0.05223 0.03045 0.08268 -2.05565 D41 2.14833 0.00014 0.05267 0.03028 0.08276 2.23108 D42 1.01026 0.00012 -0.01430 -0.00119 -0.01571 0.99454 D43 -1.10161 0.00008 -0.01554 -0.00132 -0.01693 -1.11853 D44 -3.11730 0.00000 -0.01249 -0.00128 -0.01391 -3.13121 D45 -1.02290 0.00000 -0.01017 -0.00057 -0.01080 -1.03370 D46 -3.13477 -0.00003 -0.01142 -0.00070 -0.01201 3.13640 D47 1.13272 -0.00011 -0.00837 -0.00067 -0.00900 1.12372 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108311 0.001800 NO RMS Displacement 0.031454 0.001200 NO Predicted change in Energy=-2.515168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838979 -1.055966 0.100186 2 6 0 -1.597700 -1.391106 0.641075 3 6 0 -0.532634 -0.475082 0.600094 4 6 0 -0.722170 0.784719 0.001970 5 6 0 -1.969523 1.102764 -0.558729 6 6 0 -3.025487 0.192671 -0.503721 7 1 0 -3.661401 -1.768433 0.142937 8 1 0 -1.452636 -2.369586 1.095482 9 1 0 -2.116847 2.068470 -1.041630 10 1 0 -3.990882 0.451559 -0.934381 11 8 0 1.704080 1.368590 0.071911 12 16 0 2.127308 -0.247632 0.075994 13 8 0 1.936648 -0.870909 -1.228818 14 6 0 0.353814 1.831470 -0.032459 15 1 0 0.334279 2.413186 -0.977730 16 1 0 0.248535 2.526079 0.828373 17 6 0 0.787255 -0.841838 1.175356 18 1 0 0.928401 -0.376910 2.170123 19 1 0 0.890969 -1.931449 1.325000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394867 0.000000 3 C 2.430342 1.405399 0.000000 4 C 2.806893 2.430889 1.407399 0.000000 5 C 2.418727 2.792342 2.428398 1.404075 0.000000 6 C 1.399495 2.420224 2.806888 2.431361 1.395118 7 H 1.088951 2.156242 3.416275 3.895836 3.405666 8 H 2.153639 1.088556 2.163553 3.417454 3.880826 9 H 3.404016 3.881968 3.416818 2.163849 1.089718 10 H 2.160982 3.406581 3.895222 3.416464 2.156635 11 O 5.149627 4.340694 2.946352 2.496495 3.736808 12 S 5.031699 3.937326 2.720608 3.031625 4.360100 13 O 4.960556 4.032211 3.098218 3.365303 4.427481 14 C 4.306833 3.827146 2.550704 1.501537 2.491158 15 H 4.823535 4.563520 3.403404 2.174351 2.683332 16 H 4.784773 4.334513 3.109550 2.158134 2.978197 17 C 3.788326 2.505027 1.485780 2.510156 3.793198 18 H 4.351886 3.122142 2.146917 2.962204 4.246649 19 H 4.022332 2.636892 2.161745 3.424938 4.575730 6 7 8 9 10 6 C 0.000000 7 H 2.160668 0.000000 8 H 3.405360 2.479390 0.000000 9 H 2.152578 4.302403 4.970390 0.000000 10 H 1.088337 2.489485 4.303708 2.477480 0.000000 11 O 4.907438 6.215654 4.998651 4.040952 5.855439 12 S 5.203963 5.985522 4.284629 4.962486 6.240350 13 O 5.126379 5.833132 4.374432 5.010571 6.080397 14 C 3.785159 5.395556 4.710030 2.679322 4.646934 15 H 4.055046 5.891290 5.510552 2.476072 4.749408 16 H 4.235385 5.848099 5.189688 3.049812 5.038213 17 C 4.292611 4.659937 2.712472 4.671052 5.380934 18 H 4.806984 5.206929 3.285567 5.056558 5.875683 19 H 4.816092 4.706158 2.395230 5.535996 5.883537 11 12 13 14 15 11 O 0.000000 12 S 1.670721 0.000000 13 O 2.600258 1.458548 0.000000 14 C 1.431213 2.734905 3.352535 0.000000 15 H 2.017246 3.377164 3.662774 1.110096 0.000000 16 H 2.007642 3.433559 4.315239 1.111124 1.811658 17 C 2.635175 1.832326 2.664959 2.965343 3.928886 18 H 2.837418 2.416499 3.579581 3.171507 4.248128 19 H 3.622381 2.433884 2.956380 4.036185 4.948568 16 17 18 19 16 H 0.000000 17 C 3.428334 0.000000 18 H 3.269534 1.107087 0.000000 19 H 4.530885 1.104719 1.769810 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 2.865025 -0.898630 0.147558 2 6 0 1.642558 -1.429221 -0.264388 3 6 0 0.524538 -0.594341 -0.432179 4 6 0 0.641875 0.784333 -0.174763 5 6 0 1.871569 1.303761 0.260521 6 6 0 2.980051 0.470552 0.413446 7 1 0 3.728570 -1.551070 0.267669 8 1 0 1.553635 -2.497344 -0.454546 9 1 0 1.963710 2.366871 0.481415 10 1 0 3.930988 0.884034 0.743941 11 8 0 -1.815563 1.193335 -0.336630 12 16 0 -2.140664 -0.392774 0.075533 13 8 0 -1.903965 -0.654407 1.490766 14 6 0 -0.494963 1.743211 -0.381568 15 1 0 -0.504109 2.544988 0.386145 16 1 0 -0.437558 2.202644 -1.391628 17 6 0 -0.774722 -1.168603 -0.867712 18 1 0 -0.950358 -0.978799 -1.944173 19 1 0 -0.813611 -2.264743 -0.735919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112243 0.7717290 0.6464350 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9594076105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006946 0.001808 -0.000006 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773082207182E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186199 -0.000135808 -0.000059690 2 6 -0.000088099 -0.000107402 -0.000053073 3 6 0.000009201 0.000397608 -0.000248834 4 6 0.000218891 -0.000413661 0.000646466 5 6 -0.000200769 0.000164187 0.000038349 6 6 0.000144341 0.000069912 -0.000149625 7 1 0.000006937 -0.000029518 -0.000069042 8 1 0.000004828 0.000014091 0.000027915 9 1 -0.000017397 0.000037103 0.000086812 10 1 -0.000000386 -0.000025479 -0.000031060 11 8 0.000351600 0.000334010 0.001081613 12 16 0.000081378 -0.000040732 -0.000261283 13 8 -0.000342080 -0.000617391 -0.000390053 14 6 -0.000301978 0.000028783 -0.000636371 15 1 -0.000252234 0.000002565 -0.000435951 16 1 0.000091521 0.000376710 0.000215852 17 6 0.000206356 0.000070430 0.000188721 18 1 -0.000083631 -0.000020960 0.000036085 19 1 -0.000014677 -0.000104450 0.000013166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081613 RMS 0.000273152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657485 RMS 0.000198735 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.69D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1981D-01 7.2567D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08800 0.09672 0.10479 0.12382 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17562 Eigenvalues --- 0.21597 0.21999 0.22249 0.22766 0.23695 Eigenvalues --- 0.24583 0.26293 0.31468 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34860 0.34913 0.34989 Eigenvalues --- 0.35000 0.35184 0.39262 0.40628 0.41461 Eigenvalues --- 0.43597 0.44810 0.45440 0.45816 0.47081 Eigenvalues --- 0.94782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.41527048D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80776 9.21822 -2.68060 -2.77143 1.04157 Iteration 1 RMS(Cart)= 0.05440215 RMS(Int)= 0.00242164 Iteration 2 RMS(Cart)= 0.00270749 RMS(Int)= 0.00101154 Iteration 3 RMS(Cart)= 0.00000561 RMS(Int)= 0.00101153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R5 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.65960 -0.00021 0.00291 -0.00200 0.00020 2.65980 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65104 R9 2.83749 0.00003 -0.00117 -0.00089 -0.00276 2.83473 R10 2.63639 -0.00011 0.00128 -0.00045 0.00099 2.63738 R11 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05669 R13 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R14 2.70460 0.00047 0.00478 -0.00171 0.00256 2.70716 R15 2.75626 0.00066 -0.00171 0.00041 -0.00130 2.75496 R16 3.46259 -0.00015 0.00648 -0.00196 0.00523 3.46783 R17 2.09778 0.00038 -0.00106 0.00082 -0.00024 2.09754 R18 2.09972 0.00039 -0.00106 0.00054 -0.00052 2.09920 R19 2.09209 0.00001 -0.00161 0.00055 -0.00106 2.09103 R20 2.08762 0.00010 -0.00304 0.00179 -0.00125 2.08637 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09400 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A3 2.09443 -0.00001 -0.00061 0.00029 -0.00038 2.09405 A4 2.10190 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A5 2.09028 0.00003 0.00110 -0.00017 0.00116 2.09144 A6 2.09100 0.00000 0.00095 0.00008 0.00126 2.09227 A7 2.08721 0.00005 0.00108 0.00010 0.00136 2.08858 A8 2.09560 -0.00022 0.00852 -0.00027 0.01018 2.10578 A9 2.10034 0.00017 -0.00961 0.00019 -0.01163 2.08871 A10 2.08531 0.00000 0.00075 0.00024 0.00165 2.08696 A11 2.13797 0.00035 -0.01389 0.00207 -0.01502 2.12295 A12 2.05956 -0.00034 0.01316 -0.00239 0.01329 2.07285 A13 2.10471 -0.00003 -0.00167 0.00001 -0.00229 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00117 2.09304 A15 2.08661 0.00003 0.00104 -0.00024 0.00111 2.08773 A16 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A17 2.09578 -0.00002 -0.00059 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 2.15560 -0.00026 0.01208 -0.00191 0.00486 2.16046 A20 1.95853 0.00028 0.00569 -0.00042 0.00563 1.96416 A21 1.70108 0.00024 0.00580 -0.00202 0.00122 1.70230 A22 1.87818 -0.00053 -0.00389 0.00017 -0.00352 1.87466 A23 2.03636 -0.00035 -0.00450 -0.00016 -0.00948 2.02688 A24 1.95220 -0.00024 0.00651 -0.00151 0.00601 1.95821 A25 1.92851 0.00028 0.00033 0.00034 0.00174 1.93026 A26 1.82159 0.00029 -0.01344 0.00259 -0.00896 1.81263 A27 1.80809 0.00004 0.01137 -0.00172 0.01082 1.81891 A28 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A29 1.91488 -0.00040 -0.01537 0.00036 -0.01608 1.89881 A30 1.93638 0.00007 0.00651 -0.00110 0.00542 1.94180 A31 1.95985 0.00008 0.00461 -0.00061 0.00452 1.96438 A32 1.88565 0.00034 0.00102 0.00220 0.00317 1.88882 A33 1.90972 -0.00001 0.00286 -0.00100 0.00254 1.91226 A34 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 D1 0.01443 -0.00013 -0.00140 0.00002 -0.00129 0.01314 D2 -3.12437 -0.00003 0.00050 -0.00059 0.00001 -3.12436 D3 -3.13320 -0.00011 -0.00102 -0.00060 -0.00159 -3.13479 D4 0.01118 0.00000 0.00089 -0.00121 -0.00029 0.01089 D5 -0.00447 0.00004 0.00235 -0.00088 0.00148 -0.00299 D6 3.13154 0.00003 0.00159 -0.00066 0.00087 3.13241 D7 -3.14002 0.00002 0.00196 -0.00025 0.00178 -3.13824 D8 -0.00401 0.00001 0.00121 -0.00003 0.00117 -0.00284 D9 -0.00602 0.00008 -0.00180 0.00063 -0.00126 -0.00728 D10 -3.13868 0.00015 0.00819 -0.00166 0.00674 -3.13193 D11 3.13278 -0.00003 -0.00371 0.00124 -0.00255 3.13022 D12 0.00012 0.00005 0.00628 -0.00105 0.00545 0.00557 D13 -0.01217 0.00007 0.00399 -0.00044 0.00356 -0.00861 D14 3.10081 0.00020 0.00404 -0.00371 0.00068 3.10149 D15 3.12047 -0.00001 -0.00608 0.00186 -0.00425 3.11622 D16 -0.04974 0.00012 -0.00604 -0.00141 -0.00713 -0.05687 D17 2.42456 -0.00032 -0.07400 0.00815 -0.06518 2.35937 D18 -1.77642 -0.00011 -0.07850 0.01042 -0.06817 -1.84459 D19 0.29682 -0.00008 -0.06993 0.00958 -0.06015 0.23667 D20 -0.70803 -0.00024 -0.06390 0.00583 -0.05725 -0.76528 D21 1.37418 -0.00003 -0.06840 0.00810 -0.06024 1.31394 D22 -2.83578 0.00000 -0.05982 0.00726 -0.05221 -2.88799 D23 0.02221 -0.00016 -0.00310 -0.00041 -0.00340 0.01880 D24 -3.11955 -0.00003 -0.00140 -0.00076 -0.00205 -3.12160 D25 -3.09206 -0.00030 -0.00255 0.00265 -0.00015 -3.09220 D26 0.04937 -0.00017 -0.00085 0.00230 0.00121 0.05058 D27 0.41812 -0.00003 0.13806 -0.01359 0.12363 0.54174 D28 2.51334 -0.00010 0.12174 -0.01144 0.10931 2.62265 D29 -1.64044 -0.00005 0.12591 -0.01146 0.11464 -1.52580 D30 -2.75169 0.00011 0.13786 -0.01677 0.12059 -2.63109 D31 -0.65646 0.00004 0.12153 -0.01463 0.10627 -0.55019 D32 1.47294 0.00009 0.12570 -0.01465 0.11161 1.58455 D33 -0.01393 0.00010 -0.00010 0.00108 0.00088 -0.01305 D34 3.13324 0.00011 0.00066 0.00086 0.00149 3.13473 D35 3.12783 -0.00002 -0.00180 0.00143 -0.00047 3.12736 D36 -0.00818 -0.00001 -0.00104 0.00121 0.00014 -0.00805 D37 1.22853 -0.00058 0.10968 -0.01824 0.09134 1.31987 D38 -0.73545 -0.00019 0.10936 -0.01730 0.09293 -0.64252 D39 0.10799 0.00002 -0.18927 0.02363 -0.16556 -0.05757 D40 -2.05565 0.00033 -0.18413 0.02367 -0.16039 -2.21604 D41 2.23108 0.00020 -0.18305 0.02268 -0.16105 2.07003 D42 0.99454 0.00021 0.02110 0.00199 0.02221 1.01675 D43 -1.11853 0.00016 0.02170 0.00176 0.02323 -1.09530 D44 -3.13121 0.00004 0.01862 0.00080 0.01896 -3.11225 D45 -1.03370 -0.00004 0.01363 0.00324 0.01662 -1.01709 D46 3.13640 -0.00009 0.01423 0.00301 0.01764 -3.12914 D47 1.12372 -0.00021 0.01115 0.00205 0.01337 1.13709 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.194920 0.001800 NO RMS Displacement 0.054604 0.001200 NO Predicted change in Energy=-1.653723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827673 -1.064216 0.079860 2 6 0 -1.591161 -1.390629 0.638055 3 6 0 -0.534990 -0.465334 0.610329 4 6 0 -0.726272 0.792343 0.008063 5 6 0 -1.967546 1.103015 -0.567066 6 6 0 -3.016609 0.183475 -0.525393 7 1 0 -3.644663 -1.783673 0.110153 8 1 0 -1.443797 -2.368196 1.093485 9 1 0 -2.116018 2.067796 -1.051284 10 1 0 -3.978554 0.434551 -0.968270 11 8 0 1.700664 1.343580 -0.031236 12 16 0 2.101601 -0.276528 0.025478 13 8 0 1.861861 -0.956203 -1.241775 14 6 0 0.354470 1.832598 -0.001696 15 1 0 0.292204 2.493639 -0.891178 16 1 0 0.309274 2.451687 0.919540 17 6 0 0.788030 -0.808824 1.191138 18 1 0 0.949863 -0.290137 2.155073 19 1 0 0.892345 -1.888349 1.397758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395382 0.000000 3 C 2.428262 1.404435 0.000000 4 C 2.804969 2.431109 1.407503 0.000000 5 C 2.419756 2.795039 2.428620 1.402872 0.000000 6 C 1.399557 2.421429 2.805218 2.429184 1.395644 7 H 1.089041 2.156394 3.414420 3.894007 3.406511 8 H 2.154742 1.088471 2.163390 3.417893 3.883432 9 H 3.405207 3.884591 3.417214 2.163421 1.089639 10 H 2.160881 3.407522 3.893572 3.414466 2.156840 11 O 5.129879 4.331278 2.946510 2.489062 3.714937 12 S 4.992109 3.905504 2.707270 3.023186 4.337304 13 O 4.873409 3.955483 3.068572 3.364215 4.399997 14 C 4.303977 3.818895 2.538937 1.500077 2.498739 15 H 4.830619 4.579646 3.419692 2.177231 2.673080 16 H 4.786133 4.295845 3.052442 2.157908 3.035263 17 C 3.791236 2.510966 1.485162 2.501303 3.786768 18 H 4.378982 3.157409 2.149817 2.931014 4.226368 19 H 4.031697 2.644367 2.163862 3.425972 4.581241 6 7 8 9 10 6 C 0.000000 7 H 2.160565 0.000000 8 H 3.406689 2.480408 0.000000 9 H 2.153669 4.303429 4.972920 0.000000 10 H 1.088356 2.488975 4.304790 2.478592 0.000000 11 O 4.882898 6.194532 4.992986 4.016473 5.827339 12 S 5.168281 5.941230 4.252712 4.944045 6.201729 13 O 5.060784 5.730116 4.286553 5.000438 6.009945 14 C 3.789200 5.392866 4.698921 2.694488 4.654449 15 H 4.052024 5.898897 5.530825 2.450818 4.741852 16 H 4.277162 5.850385 5.131743 3.148581 5.100797 17 C 4.290269 4.665580 2.724377 4.662284 5.378601 18 H 4.810624 5.246143 3.342888 5.023963 5.879603 19 H 4.823990 4.717343 2.404245 5.540680 5.892335 11 12 13 14 15 11 O 0.000000 12 S 1.669945 0.000000 13 O 2.603918 1.457863 0.000000 14 C 1.432567 2.738907 3.404031 0.000000 15 H 2.011441 3.433366 3.806330 1.109968 0.000000 16 H 2.016890 3.384515 4.323832 1.110851 1.811284 17 C 2.638170 1.835094 2.663438 2.930518 3.935498 18 H 2.830668 2.421128 3.579659 3.084177 4.178704 19 H 3.625020 2.437913 2.962430 4.011636 4.980082 16 17 18 19 16 H 0.000000 17 C 3.306646 0.000000 18 H 3.074817 1.106524 0.000000 19 H 4.405063 1.104060 1.769496 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 2.839778 -0.909768 0.151107 2 6 0 1.621310 -1.424834 -0.292888 3 6 0 0.515947 -0.576674 -0.469628 4 6 0 0.639702 0.796823 -0.188104 5 6 0 1.863845 1.300927 0.276013 6 6 0 2.961748 0.454638 0.437953 7 1 0 3.694996 -1.571560 0.280117 8 1 0 1.526472 -2.489318 -0.499403 9 1 0 1.960583 2.359959 0.513513 10 1 0 3.909841 0.854627 0.792419 11 8 0 -1.813738 1.212936 -0.242059 12 16 0 -2.125154 -0.392502 0.096034 13 8 0 -1.844352 -0.735753 1.484807 14 6 0 -0.496574 1.750850 -0.409325 15 1 0 -0.467912 2.607788 0.295562 16 1 0 -0.488435 2.133119 -1.452299 17 6 0 -0.788031 -1.118259 -0.930099 18 1 0 -0.981222 -0.854444 -1.987206 19 1 0 -0.833482 -2.219819 -0.871393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871195 0.7813267 0.6543170 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3127298257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011096 -0.002668 0.000097 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772021602221E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193078 -0.000041973 -0.000045443 2 6 -0.000173539 -0.000198366 -0.000045004 3 6 0.000010610 -0.000123720 0.000176318 4 6 -0.000226645 0.000102370 0.000508993 5 6 -0.000388484 0.000122023 -0.000160891 6 6 0.000121609 0.000002264 -0.000083072 7 1 0.000014308 -0.000006856 -0.000050099 8 1 -0.000004175 0.000029153 0.000021815 9 1 -0.000017016 0.000012628 0.000069447 10 1 0.000009455 -0.000036401 -0.000022166 11 8 0.000682138 0.000673368 0.000609794 12 16 0.000180587 -0.000180744 0.000020910 13 8 -0.000239939 -0.000539600 -0.000421128 14 6 -0.000167678 0.000374884 -0.000642467 15 1 -0.000183658 0.000042002 -0.000275921 16 1 0.000085527 0.000263674 0.000139352 17 6 0.000284738 -0.000278221 0.000179441 18 1 -0.000125586 -0.000099253 -0.000001684 19 1 -0.000055328 -0.000117233 0.000021805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682138 RMS 0.000251660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908547 RMS 0.000208297 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.41D-01 Trust test=-6.41D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00749 0.01446 0.01618 0.01849 Eigenvalues --- 0.01984 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05934 0.06456 0.07112 Eigenvalues --- 0.07609 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14631 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21424 0.21766 0.22003 0.22654 0.23491 Eigenvalues --- 0.24444 0.24730 0.32347 0.32503 0.32885 Eigenvalues --- 0.33132 0.33205 0.34307 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37449 0.39720 0.41453 Eigenvalues --- 0.43782 0.45082 0.45795 0.46229 0.57830 Eigenvalues --- 0.92263 Eigenvalue 1 is 6.06D-05 Eigenvector: D39 D41 D40 D27 D30 1 -0.37903 -0.37391 -0.37107 0.27481 0.26481 D29 D32 D28 D31 D38 1 0.25738 0.24737 0.24430 0.23429 0.22869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94649887D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.133D+01 DidBck=T Rises=F En-DIIS coefs: 0.32774 0.00000 0.00000 0.00000 0.67226 Iteration 1 RMS(Cart)= 0.11436456 RMS(Int)= 0.24416124 Iteration 2 RMS(Cart)= 0.09667903 RMS(Int)= 0.17436359 Iteration 3 RMS(Cart)= 0.06955527 RMS(Int)= 0.11023272 Iteration 4 RMS(Cart)= 0.06654674 RMS(Int)= 0.05570224 Iteration 5 RMS(Cart)= 0.03829581 RMS(Int)= 0.03367497 Iteration 6 RMS(Cart)= 0.00721669 RMS(Int)= 0.03324100 Iteration 7 RMS(Cart)= 0.00024400 RMS(Int)= 0.03324059 Iteration 8 RMS(Cart)= 0.00001063 RMS(Int)= 0.03324059 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.03324059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63637 R2 2.64478 0.00003 0.00010 -0.00046 0.01246 2.65724 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01345 0.00954 2.66354 R5 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05779 R6 2.65980 0.00056 0.00063 -0.00393 -0.01118 2.64862 R7 2.80655 0.00011 0.00055 0.00527 0.03844 2.84499 R8 2.65104 0.00033 0.00057 0.01707 0.00915 2.66019 R9 2.83473 0.00059 0.00091 0.01978 -0.00659 2.82814 R10 2.63738 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R13 3.15574 0.00091 0.00234 0.01817 0.00768 3.16342 R14 2.70716 0.00073 0.00190 -0.00974 -0.03732 2.66983 R15 2.75496 0.00066 0.00102 0.01326 0.01428 2.76924 R16 3.46783 0.00014 0.00156 -0.03627 -0.00854 3.45929 R17 2.09754 0.00026 0.00046 0.00229 0.00275 2.10029 R18 2.09920 0.00026 0.00010 0.00284 0.00294 2.10214 R19 2.09103 -0.00007 -0.00071 0.00426 0.00355 2.09458 R20 2.08637 0.00011 -0.00013 0.00574 0.00561 2.09198 A1 2.09574 0.00012 0.00021 -0.00809 -0.00165 2.09409 A2 2.09337 -0.00005 0.00009 0.00599 0.00297 2.09634 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09275 A4 2.09947 -0.00002 -0.00020 0.01722 0.00588 2.10535 A5 2.09144 0.00002 0.00031 -0.00679 -0.00093 2.09051 A6 2.09227 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08858 -0.00001 0.00021 -0.00734 -0.00933 2.07925 A8 2.10578 -0.00018 -0.00026 -0.07536 -0.02857 2.07721 A9 2.08871 0.00019 -0.00004 0.08334 0.03775 2.12646 A10 2.08696 -0.00014 -0.00031 -0.01460 0.00984 2.09681 A11 2.12295 0.00025 0.00088 0.11962 0.01452 2.13747 A12 2.07285 -0.00011 -0.00037 -0.10408 -0.02405 2.04880 A13 2.10242 -0.00005 -0.00006 0.01826 -0.00152 2.10091 A14 2.09304 0.00002 -0.00009 -0.01045 -0.00071 2.09233 A15 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08998 A17 2.09550 -0.00007 -0.00037 0.00083 -0.00050 2.09500 A18 2.09465 -0.00003 0.00014 0.00438 0.00356 2.09820 A19 2.16046 -0.00031 -0.00169 -0.02444 -0.18478 1.97568 A20 1.96416 0.00011 0.00407 -0.02143 -0.00642 1.95774 A21 1.70230 0.00044 -0.00140 -0.01983 -0.11260 1.58970 A22 1.87466 -0.00040 -0.00252 0.01476 0.00172 1.87638 A23 2.02688 -0.00027 -0.00110 0.08322 -0.08360 1.94328 A24 1.95821 -0.00013 -0.00140 -0.05645 -0.04089 1.91732 A25 1.93026 0.00020 0.00248 -0.00355 0.05627 1.98652 A26 1.81263 0.00024 0.00097 0.06084 0.11160 1.92423 A27 1.81891 -0.00001 -0.00122 -0.08516 -0.02992 1.78899 A28 1.90750 -0.00002 0.00024 0.00030 -0.00782 1.89968 A29 1.89881 -0.00032 -0.00545 0.08485 0.05934 1.95814 A30 1.94180 -0.00001 0.00087 -0.03064 -0.03400 1.90780 A31 1.96438 0.00007 0.00092 -0.02678 -0.01182 1.95255 A32 1.88882 0.00024 0.00200 -0.01500 -0.00964 1.87918 A33 1.91226 0.00009 0.00204 -0.00911 0.00172 1.91398 A34 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 D1 0.01314 -0.00007 -0.00343 -0.01216 -0.01595 -0.00281 D2 -3.12436 0.00000 -0.00343 -0.01882 -0.02363 3.13519 D3 -3.13479 -0.00007 -0.00377 -0.00967 -0.01308 3.13531 D4 0.01089 0.00000 -0.00378 -0.01633 -0.02076 -0.00987 D5 -0.00299 0.00002 0.00217 0.00208 0.00494 0.00195 D6 3.13241 0.00000 0.00148 0.00526 0.00714 3.13955 D7 -3.13824 0.00002 0.00251 -0.00043 0.00207 -3.13618 D8 -0.00284 0.00000 0.00182 0.00275 0.00426 0.00142 D9 -0.00728 0.00005 0.00031 0.01082 0.01019 0.00291 D10 -3.13193 0.00016 0.00549 -0.03355 -0.03114 3.12011 D11 3.13022 -0.00002 0.00031 0.01749 0.01787 -3.13509 D12 0.00557 0.00008 0.00550 -0.02688 -0.02347 -0.01790 D13 -0.00861 0.00003 0.00404 0.00071 0.00643 -0.00217 D14 3.10149 0.00022 0.01348 0.03403 0.05401 -3.12768 D15 3.11622 -0.00008 -0.00109 0.04310 0.04831 -3.11866 D16 -0.05687 0.00011 0.00835 0.07642 0.09590 0.03903 D17 2.35937 -0.00013 -0.01496 0.38271 0.37815 2.73752 D18 -1.84459 -0.00004 -0.01542 0.39953 0.38213 -1.46246 D19 0.23667 -0.00007 -0.01435 0.35265 0.34124 0.57791 D20 -0.76528 -0.00002 -0.00978 0.33921 0.33612 -0.42916 D21 1.31394 0.00007 -0.01025 0.35603 0.34011 1.65405 D22 -2.88799 0.00004 -0.00917 0.30914 0.29922 -2.58877 D23 0.01880 -0.00008 -0.00533 -0.01070 -0.01744 0.00136 D24 -3.12160 0.00001 -0.00540 -0.02003 -0.02587 3.13572 D25 -3.09220 -0.00028 -0.01451 -0.04707 -0.06331 3.12767 D26 0.05058 -0.00018 -0.01457 -0.05640 -0.07174 -0.02116 D27 0.54174 -0.00015 -0.00563 -0.88056 -0.86999 -0.32825 D28 2.62265 -0.00013 -0.00625 -0.78199 -0.81420 1.80845 D29 -1.52580 -0.00010 -0.00514 -0.82383 -0.81389 -2.33969 D30 -2.63109 0.00004 0.00374 -0.84597 -0.82307 2.82902 D31 -0.55019 0.00006 0.00312 -0.74740 -0.76728 -1.31747 D32 1.58455 0.00009 0.00422 -0.78924 -0.76698 0.81757 D33 -0.01305 0.00006 0.00223 0.00935 0.01181 -0.00123 D34 3.13473 0.00008 0.00292 0.00619 0.00963 -3.13882 D35 3.12736 -0.00003 0.00230 0.01865 0.02023 -3.13560 D36 -0.00805 -0.00001 0.00298 0.01549 0.01804 0.00999 D37 1.31987 -0.00030 -0.01093 -0.73272 -0.73225 0.58762 D38 -0.64252 -0.00011 -0.00865 -0.73262 -0.67975 -1.32227 D39 -0.05757 0.00007 0.00667 1.21429 1.16524 1.10768 D40 -2.21604 0.00022 0.00841 1.18861 1.19100 -1.02503 D41 2.07003 0.00015 0.00824 1.19741 1.16792 -3.04523 D42 1.01675 0.00006 0.00882 -0.07714 -0.09885 0.91790 D43 -1.09530 0.00011 0.00980 -0.08111 -0.08669 -1.18199 D44 -3.11225 -0.00001 0.00773 -0.06103 -0.07201 3.09892 D45 -1.01709 -0.00012 0.00573 -0.04997 -0.04921 -1.06630 D46 -3.12914 -0.00007 0.00670 -0.05395 -0.03705 3.11699 D47 1.13709 -0.00019 0.00463 -0.03386 -0.02237 1.11472 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460903 0.001800 NO RMS Displacement 0.347929 0.001200 NO Predicted change in Energy=-8.128260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885002 -1.023089 0.178732 2 6 0 -1.624084 -1.397599 0.643650 3 6 0 -0.531182 -0.512796 0.547049 4 6 0 -0.726788 0.753810 -0.020312 5 6 0 -2.000213 1.129797 -0.487943 6 6 0 -3.075097 0.248933 -0.389670 7 1 0 -3.721997 -1.715358 0.252199 8 1 0 -1.481975 -2.381227 1.088684 9 1 0 -2.148843 2.117776 -0.923374 10 1 0 -4.058028 0.541284 -0.754390 11 8 0 1.472113 1.434178 0.670148 12 16 0 2.191341 -0.033256 0.307306 13 8 0 2.158943 -0.324974 -1.128417 14 6 0 0.383883 1.744804 -0.175616 15 1 0 0.716949 1.775468 -1.235517 16 1 0 0.115026 2.775060 0.146463 17 6 0 0.807026 -0.943675 1.085645 18 1 0 0.844541 -0.745398 2.175525 19 1 0 0.966416 -2.033141 0.970871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.436498 1.409482 0.000000 4 C 2.802655 2.423746 1.401589 0.000000 5 C 2.421203 2.794585 2.434619 1.407712 0.000000 6 C 1.406150 2.425749 2.815879 2.430202 1.393182 7 H 1.088666 2.157648 3.422629 3.891314 3.406942 8 H 2.154307 1.088933 2.165274 3.410079 3.883505 9 H 3.409047 3.884430 3.420362 2.167525 1.089860 10 H 2.166557 3.411432 3.904288 3.417776 2.156837 11 O 5.026341 4.195962 2.796257 2.403082 3.672992 12 S 5.173544 4.065959 2.774810 3.040113 4.422017 13 O 5.257127 4.313008 3.174782 3.274006 4.452543 14 C 4.297953 3.818092 2.540934 1.496589 2.481873 15 H 4.775570 4.368072 3.157772 2.145899 2.891146 16 H 4.840160 4.547832 3.374619 2.195886 2.753833 17 C 3.802613 2.512309 1.505504 2.541099 3.828322 18 H 4.239550 2.977602 2.144447 3.088430 4.324701 19 H 4.059693 2.687317 2.175747 3.408296 4.575281 6 7 8 9 10 6 C 0.000000 7 H 2.165390 0.000000 8 H 3.411937 2.482093 0.000000 9 H 2.152989 4.306937 4.973341 0.000000 10 H 1.088413 2.493707 4.309762 2.481707 0.000000 11 O 4.817172 6.088763 4.843463 4.014715 5.780054 12 S 5.319848 6.148176 4.429083 4.997871 6.364896 13 O 5.316982 6.198768 4.732864 4.956419 6.288165 14 C 3.774652 5.386464 4.701491 2.667012 4.638320 15 H 4.174372 5.839812 5.245502 2.902993 4.955309 16 H 4.104345 5.907434 5.479552 2.588760 4.818264 17 C 4.320850 4.669279 2.702978 4.705933 5.409212 18 H 4.788787 5.049086 3.044641 5.173131 5.854497 19 H 4.836606 4.753808 2.475816 5.524773 5.903323 11 12 13 14 15 11 O 0.000000 12 S 1.674009 0.000000 13 O 2.607909 1.465418 0.000000 14 C 1.412816 2.581010 2.888364 0.000000 15 H 2.078054 2.797431 2.550034 1.111423 0.000000 16 H 1.978356 3.496225 3.925955 1.112406 1.808691 17 C 2.503831 1.830575 2.666936 2.999625 3.576262 18 H 2.722234 2.410655 3.580565 3.455600 4.243377 19 H 3.516883 2.437273 2.957527 3.990820 4.408614 16 17 18 19 16 H 0.000000 17 C 3.897424 0.000000 18 H 4.128305 1.108404 0.000000 19 H 4.952101 1.107029 1.767576 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 2.950190 -0.833818 0.132993 2 6 0 1.719450 -1.441620 -0.116359 3 6 0 0.547571 -0.667692 -0.236259 4 6 0 0.633323 0.725117 -0.105176 5 6 0 1.876436 1.336232 0.145548 6 6 0 3.029955 0.563969 0.263699 7 1 0 3.849136 -1.440205 0.229876 8 1 0 1.662469 -2.523826 -0.222937 9 1 0 1.939190 2.420065 0.241276 10 1 0 3.989388 1.038885 0.460132 11 8 0 -1.641545 0.963181 -0.842131 12 16 0 -2.200827 -0.369549 0.002464 13 8 0 -2.097426 -0.188320 1.452952 14 6 0 -0.565025 1.616443 -0.201504 15 1 0 -0.868139 1.952427 0.813630 16 1 0 -0.409180 2.510813 -0.844358 17 6 0 -0.756628 -1.358611 -0.533308 18 1 0 -0.845678 -1.519172 -1.626399 19 1 0 -0.803829 -2.365217 -0.075018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1708967 0.7489093 0.6345388 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9103913422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997180 0.074015 0.012272 -0.001797 Ang= 8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741172572358E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001627981 0.003635796 -0.001394173 2 6 0.000103521 0.001010761 -0.000140426 3 6 0.006077221 -0.005833777 0.003655549 4 6 -0.009221518 0.001295469 -0.000800150 5 6 -0.000193336 -0.001986061 0.001282033 6 6 0.000839624 -0.004210957 0.001438939 7 1 0.000227202 0.000302975 0.000094074 8 1 -0.000107767 0.000212476 -0.000447222 9 1 0.000313377 -0.000550960 -0.000100710 10 1 0.000256573 -0.000261141 0.000313524 11 8 0.012289353 0.014007612 -0.000954888 12 16 0.002890860 -0.017509535 0.006922634 13 8 0.000727332 0.003125248 -0.000164577 14 6 -0.007651695 0.009656032 -0.003722418 15 1 0.001490742 0.001376419 -0.001432402 16 1 -0.001898608 -0.001103158 -0.000217026 17 6 -0.006455016 -0.004984852 -0.003263186 18 1 0.000082602 0.000599859 -0.000136184 19 1 -0.001398448 0.001217795 -0.000933392 ------------------------------------------------------------------- Cartesian Forces: Max 0.017509535 RMS 0.004583754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014007133 RMS 0.002967860 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.19D-03 DEPred=-8.13D-03 R=-3.93D-01 Trust test=-3.93D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51964. Iteration 1 RMS(Cart)= 0.09266839 RMS(Int)= 0.06921759 Iteration 2 RMS(Cart)= 0.06304064 RMS(Int)= 0.01335949 Iteration 3 RMS(Cart)= 0.01319441 RMS(Int)= 0.00616112 Iteration 4 RMS(Cart)= 0.00022523 RMS(Int)= 0.00615816 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00615816 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00615816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00267 -0.00024 0.00000 -0.00170 2.63467 R2 2.65724 -0.00502 -0.00654 0.00000 -0.00879 2.64845 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66354 -0.00231 -0.00401 0.00000 -0.00324 2.66030 R5 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05741 R6 2.64862 0.00677 0.00571 0.00000 0.00734 2.65596 R7 2.84499 -0.00606 -0.01937 0.00000 -0.02452 2.82047 R8 2.66019 -0.00147 -0.00357 0.00000 -0.00213 2.65806 R9 2.82814 0.00994 0.00486 0.00000 0.00924 2.83738 R10 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R13 3.16342 0.01401 -0.00323 0.00000 -0.00228 3.16114 R14 2.66983 0.01395 0.01807 0.00000 0.02326 2.69310 R15 2.76924 -0.00048 -0.00675 0.00000 -0.00675 2.76249 R16 3.45929 0.00132 0.00172 0.00000 -0.00211 3.45717 R17 2.10029 0.00185 -0.00130 0.00000 -0.00130 2.09898 R18 2.10214 -0.00063 -0.00126 0.00000 -0.00126 2.10088 R19 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 R20 2.09198 -0.00130 -0.00227 0.00000 -0.00227 2.08971 A1 2.09409 0.00103 0.00034 0.00000 -0.00070 2.09338 A2 2.09634 -0.00048 -0.00122 0.00000 -0.00070 2.09565 A3 2.09275 -0.00055 0.00088 0.00000 0.00140 2.09414 A4 2.10535 0.00061 -0.00179 0.00000 0.00027 2.10562 A5 2.09051 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A6 2.08732 -0.00018 0.00191 0.00000 0.00088 2.08821 A7 2.07925 -0.00059 0.00414 0.00000 0.00426 2.08351 A8 2.07721 -0.00437 0.00956 0.00000 0.00089 2.07810 A9 2.12646 0.00496 -0.01358 0.00000 -0.00491 2.12155 A10 2.09681 -0.00252 -0.00597 0.00000 -0.01012 2.08668 A11 2.13747 0.00020 0.00026 0.00000 0.01863 2.15610 A12 2.04880 0.00230 0.00559 0.00000 -0.00843 2.04037 A13 2.10091 0.00063 0.00198 0.00000 0.00539 2.10629 A14 2.09233 -0.00049 -0.00024 0.00000 -0.00194 2.09039 A15 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A16 2.08998 0.00084 0.00120 0.00000 0.00084 2.09082 A17 2.09500 -0.00065 0.00041 0.00000 0.00058 2.09558 A18 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A19 1.97568 0.00052 0.09350 0.00000 0.12709 2.10277 A20 1.95774 -0.00412 0.00041 0.00000 -0.00139 1.95635 A21 1.58970 0.00323 0.05788 0.00000 0.07468 1.66438 A22 1.87638 0.00013 0.00093 0.00000 0.00201 1.87838 A23 1.94328 -0.00358 0.04837 0.00000 0.07963 2.02291 A24 1.91732 0.00012 0.01812 0.00000 0.01173 1.92905 A25 1.98652 0.00106 -0.03014 0.00000 -0.03837 1.94816 A26 1.92423 0.00070 -0.05334 0.00000 -0.06286 1.86137 A27 1.78899 0.00215 0.00993 0.00000 -0.00041 1.78858 A28 1.89968 -0.00030 0.00410 0.00000 0.00613 1.90581 A29 1.95814 0.00144 -0.02248 0.00000 -0.01893 1.93921 A30 1.90780 -0.00093 0.01485 0.00000 0.01540 1.92320 A31 1.95255 -0.00092 0.00379 0.00000 0.00150 1.95406 A32 1.87918 -0.00093 0.00336 0.00000 0.00375 1.88293 A33 1.91398 0.00049 -0.00222 0.00000 -0.00469 1.90929 A34 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 D1 -0.00281 0.00007 0.00896 0.00000 0.00889 0.00608 D2 3.13519 0.00022 0.01228 0.00000 0.01264 -3.13536 D3 3.13531 0.00003 0.00762 0.00000 0.00742 -3.14046 D4 -0.00987 0.00018 0.01094 0.00000 0.01116 0.00129 D5 0.00195 -0.00004 -0.00334 0.00000 -0.00362 -0.00167 D6 3.13955 -0.00008 -0.00416 0.00000 -0.00415 3.13540 D7 -3.13618 0.00000 -0.00200 0.00000 -0.00214 -3.13832 D8 0.00142 -0.00004 -0.00282 0.00000 -0.00267 -0.00125 D9 0.00291 0.00001 -0.00464 0.00000 -0.00409 -0.00118 D10 3.12011 0.00016 0.01268 0.00000 0.01356 3.13367 D11 -3.13509 -0.00014 -0.00796 0.00000 -0.00783 3.14026 D12 -0.01790 0.00001 0.00936 0.00000 0.00982 -0.00808 D13 -0.00217 -0.00013 -0.00519 0.00000 -0.00586 -0.00804 D14 -3.12768 0.00082 -0.02842 0.00000 -0.03047 3.12503 D15 -3.11866 -0.00015 -0.02290 0.00000 -0.02405 3.14048 D16 0.03903 0.00080 -0.04613 0.00000 -0.04866 -0.00964 D17 2.73752 0.00076 -0.16263 0.00000 -0.16611 2.57141 D18 -1.46246 -0.00010 -0.16315 0.00000 -0.16333 -1.62579 D19 0.57791 -0.00027 -0.14607 0.00000 -0.14708 0.43083 D20 -0.42916 0.00084 -0.14492 0.00000 -0.14793 -0.57709 D21 1.65405 -0.00003 -0.14544 0.00000 -0.14515 1.50890 D22 -2.58877 -0.00020 -0.12836 0.00000 -0.12890 -2.71766 D23 0.00136 0.00016 0.01083 0.00000 0.01117 0.01253 D24 3.13572 0.00044 0.01451 0.00000 0.01440 -3.13306 D25 3.12767 -0.00075 0.03298 0.00000 0.03442 -3.12110 D26 -0.02116 -0.00047 0.03665 0.00000 0.03766 0.01650 D27 -0.32825 -0.00025 0.38784 0.00000 0.38741 0.05916 D28 1.80845 -0.00169 0.36629 0.00000 0.37062 2.17907 D29 -2.33969 -0.00125 0.36336 0.00000 0.36031 -1.97938 D30 2.82902 0.00071 0.36504 0.00000 0.36342 -3.09075 D31 -1.31747 -0.00073 0.34349 0.00000 0.34664 -0.97083 D32 0.81757 -0.00028 0.34056 0.00000 0.33633 1.15390 D33 -0.00123 -0.00008 -0.00660 0.00000 -0.00644 -0.00767 D34 -3.13882 -0.00004 -0.00578 0.00000 -0.00591 3.13845 D35 -3.13560 -0.00036 -0.01027 0.00000 -0.00967 3.13792 D36 0.00999 -0.00032 -0.00945 0.00000 -0.00914 0.00085 D37 0.58762 0.00561 0.33304 0.00000 0.33162 0.91924 D38 -1.32227 0.00473 0.30494 0.00000 0.29571 -1.02656 D39 1.10768 -0.00574 -0.51948 0.00000 -0.51474 0.59294 D40 -1.02503 -0.00394 -0.53555 0.00000 -0.53770 -1.56273 D41 -3.04523 -0.00500 -0.52321 0.00000 -0.51914 2.71881 D42 0.91790 -0.00278 0.03983 0.00000 0.04498 0.96288 D43 -1.18199 -0.00190 0.03298 0.00000 0.03501 -1.14698 D44 3.09892 -0.00257 0.02757 0.00000 0.03018 3.12910 D45 -1.06630 0.00043 0.01694 0.00000 0.01815 -1.04815 D46 3.11699 0.00131 0.01009 0.00000 0.00819 3.12518 D47 1.11472 0.00064 0.00468 0.00000 0.00336 1.11807 Item Value Threshold Converged? Maximum Force 0.014007 0.000450 NO RMS Force 0.002968 0.000300 NO Maximum Displacement 0.712587 0.001800 NO RMS Displacement 0.158834 0.001200 NO Predicted change in Energy=-3.825623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859842 -1.040710 0.139449 2 6 0 -1.609104 -1.394353 0.643835 3 6 0 -0.528241 -0.494817 0.577635 4 6 0 -0.718503 0.769887 -0.005190 5 6 0 -1.981145 1.113215 -0.521280 6 6 0 -3.047151 0.218398 -0.446859 7 1 0 -3.689668 -1.743316 0.196469 8 1 0 -1.466296 -2.375661 1.093268 9 1 0 -2.130411 2.089893 -0.981122 10 1 0 -4.021166 0.494403 -0.846451 11 8 0 1.648443 1.414910 0.364320 12 16 0 2.170132 -0.164755 0.188893 13 8 0 2.057544 -0.630755 -1.192109 14 6 0 0.361828 1.807739 -0.106095 15 1 0 0.493657 2.131458 -1.160399 16 1 0 0.136724 2.695907 0.523548 17 6 0 0.792716 -0.906046 1.137641 18 1 0 0.883831 -0.569292 2.188992 19 1 0 0.909681 -2.005510 1.156487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394207 0.000000 3 C 2.434414 1.407769 0.000000 4 C 2.807938 2.428650 1.405476 0.000000 5 C 2.418278 2.789947 2.429879 1.406587 0.000000 6 C 1.401498 2.420446 2.811258 2.433478 1.393774 7 H 1.088814 2.156538 3.420330 3.896752 3.404994 8 H 2.152634 1.088737 2.164116 3.414714 3.878671 9 H 3.404177 3.879718 3.417221 2.165258 1.089786 10 H 2.162694 3.406816 3.899628 3.419239 2.156467 11 O 5.138606 4.310650 2.903535 2.480932 3.748228 12 S 5.105917 4.000189 2.746139 3.042275 4.401210 13 O 5.110948 4.171101 3.136360 3.328214 4.449994 14 C 4.307333 3.834105 2.561538 1.501477 2.478763 15 H 4.795646 4.484218 3.310946 2.158174 2.751352 16 H 4.805128 4.448889 3.259728 2.172678 2.842877 17 C 3.788892 2.500206 1.492529 2.529545 3.811002 18 H 4.293943 3.046795 2.143820 3.029077 4.287714 19 H 4.021755 2.642083 2.164458 3.421009 4.571457 6 7 8 9 10 6 C 0.000000 7 H 2.162180 0.000000 8 H 3.405912 2.479413 0.000000 9 H 2.151358 4.302498 4.968431 0.000000 10 H 1.088373 2.490976 4.304316 2.477635 0.000000 11 O 4.913070 6.204675 4.959979 4.067623 5.870073 12 S 5.269823 6.068704 4.350817 4.994702 6.311782 13 O 5.228228 6.016343 4.548086 4.998540 6.191621 14 C 3.776674 5.395939 4.720312 2.656415 4.635042 15 H 4.087329 5.861329 5.406899 2.630514 4.812706 16 H 4.149313 5.869835 5.349304 2.787685 4.900160 17 C 4.303440 4.656028 2.695343 4.691426 5.391784 18 H 4.797998 5.124975 3.160170 5.119232 5.865522 19 H 4.813835 4.705783 2.405468 5.530267 5.880015 11 12 13 14 15 11 O 0.000000 12 S 1.672805 0.000000 13 O 2.602802 1.461848 0.000000 14 C 1.425125 2.692158 3.162456 0.000000 15 H 2.042484 3.147023 3.174361 1.110734 0.000000 16 H 1.987863 3.525639 4.207102 1.111740 1.811541 17 C 2.591743 1.829456 2.665203 3.016152 3.820583 18 H 2.801985 2.412180 3.579556 3.345174 4.320267 19 H 3.587836 2.431738 2.953548 4.054025 4.759784 16 17 18 19 16 H 0.000000 17 C 3.712344 0.000000 18 H 3.740775 1.107720 0.000000 19 H 4.806391 1.105828 1.769026 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 2.910413 -0.871326 0.138567 2 6 0 1.681499 -1.436748 -0.198901 3 6 0 0.536431 -0.630754 -0.343830 4 6 0 0.639940 0.756521 -0.143541 5 6 0 1.881718 1.316160 0.207569 6 6 0 3.011467 0.511365 0.343870 7 1 0 3.790336 -1.503342 0.247225 8 1 0 1.606040 -2.512048 -0.351815 9 1 0 1.964157 2.390385 0.371513 10 1 0 3.968562 0.954174 0.613031 11 8 0 -1.775619 1.108839 -0.586231 12 16 0 -2.171860 -0.390187 0.041615 13 8 0 -1.999229 -0.441711 1.492319 14 6 0 -0.514543 1.704714 -0.293651 15 1 0 -0.651776 2.301099 0.633291 16 1 0 -0.369292 2.394085 -1.153672 17 6 0 -0.759083 -1.271698 -0.715954 18 1 0 -0.894515 -1.250087 -1.815151 19 1 0 -0.792024 -2.337711 -0.423740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0760382 0.7572162 0.6364963 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9006114551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027596 0.004435 -0.000685 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 -0.034217 -0.005758 0.001003 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776505591588E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000530166 0.000885265 -0.000443544 2 6 0.000024743 0.000319312 -0.000126393 3 6 0.001826761 -0.001044248 0.000615561 4 6 -0.001924105 -0.000573983 0.002073509 5 6 0.000023959 -0.000355519 0.000569616 6 6 0.000334065 -0.001156128 0.000252715 7 1 0.000068311 0.000080168 0.000028598 8 1 -0.000031441 0.000015563 -0.000135841 9 1 0.000105214 -0.000120086 -0.000074471 10 1 0.000077352 -0.000059409 0.000081142 11 8 0.002231934 0.003894482 0.000234885 12 16 -0.000532611 -0.004155882 0.001276937 13 8 0.000211925 0.000609207 -0.000109575 14 6 -0.000704456 0.001539312 -0.002174425 15 1 0.000354828 0.000423948 -0.000734999 16 1 -0.000286139 -0.000198156 0.000246323 17 6 -0.002008572 -0.000659450 -0.001301073 18 1 0.000069545 0.000291289 0.000070348 19 1 -0.000371481 0.000264315 -0.000349315 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155882 RMS 0.001120661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003604558 RMS 0.000724071 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01721 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02516 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07568 0.09836 0.10702 0.12176 0.12357 Eigenvalues --- 0.15451 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21730 0.22001 0.22684 0.23068 Eigenvalues --- 0.24278 0.24713 0.32493 0.32541 0.32889 Eigenvalues --- 0.33161 0.33229 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38367 0.39553 0.41448 Eigenvalues --- 0.43922 0.45746 0.46104 0.46436 0.50137 Eigenvalues --- 0.91976 RFO step: Lambda=-1.86231103D-04 EMin= 2.77119534D-04 Quartic linear search produced a step of -0.10424. Iteration 1 RMS(Cart)= 0.01811224 RMS(Int)= 0.00053816 Iteration 2 RMS(Cart)= 0.00027865 RMS(Int)= 0.00049438 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R2 2.64845 -0.00140 -0.00039 -0.00147 -0.00205 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00047 -0.00040 -0.00081 2.65949 R5 2.05741 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65596 0.00041 0.00038 -0.00254 -0.00207 2.65390 R7 2.82047 -0.00284 -0.00133 -0.00425 -0.00601 2.81446 R8 2.65806 -0.00048 -0.00049 -0.00049 -0.00087 2.65720 R9 2.83738 0.00249 0.00001 0.00322 0.00357 2.84095 R10 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 3.16114 0.00360 -0.00041 0.00730 0.00703 3.16817 R14 2.69310 0.00235 0.00120 0.00110 0.00274 2.69584 R15 2.76249 -0.00011 -0.00065 0.00107 0.00042 2.76291 R16 3.45717 -0.00032 0.00057 -0.00261 -0.00237 3.45480 R17 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R18 2.10088 0.00004 -0.00012 0.00027 0.00014 2.10103 R19 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09396 R20 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08908 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A4 2.10562 0.00008 -0.00039 0.00077 0.00054 2.10615 A5 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08896 A6 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08808 A7 2.08351 0.00015 0.00039 0.00000 0.00042 2.08394 A8 2.07810 -0.00100 0.00182 -0.00553 -0.00437 2.07374 A9 2.12155 0.00085 -0.00221 0.00549 0.00391 2.12546 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00120 2.08549 A11 2.15610 0.00081 -0.00189 0.00431 0.00380 2.15990 A12 2.04037 -0.00012 0.00200 -0.00347 -0.00262 2.03775 A13 2.10629 0.00020 -0.00017 0.00083 0.00094 2.10724 A14 2.09039 -0.00016 0.00015 -0.00088 -0.00088 2.08951 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A17 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A19 2.10277 -0.00162 0.00551 -0.01726 -0.00900 2.09377 A20 1.95635 -0.00078 0.00023 -0.00444 -0.00437 1.95198 A21 1.66438 0.00129 0.00383 -0.00108 0.00412 1.66850 A22 1.87838 0.00017 -0.00002 0.00121 0.00126 1.87965 A23 2.02291 -0.00096 0.00140 -0.00824 -0.00433 2.01858 A24 1.92905 0.00050 0.00241 -0.00052 0.00142 1.93047 A25 1.94816 -0.00011 -0.00205 0.00198 -0.00076 1.94739 A26 1.86137 0.00054 -0.00415 0.00966 0.00472 1.86609 A27 1.78858 0.00003 0.00203 -0.00394 -0.00272 1.78586 A28 1.90581 0.00003 0.00018 0.00153 0.00186 1.90766 A29 1.93921 0.00004 -0.00254 0.00629 0.00402 1.94324 A30 1.92320 0.00011 0.00137 -0.00282 -0.00138 1.92182 A31 1.95406 -0.00040 0.00060 -0.00325 -0.00283 1.95122 A32 1.88293 -0.00024 0.00028 -0.00243 -0.00215 1.88079 A33 1.90929 0.00027 0.00004 0.00034 0.00023 1.90952 A34 1.85186 0.00023 0.00034 0.00162 0.00200 1.85386 D1 0.00608 0.00001 0.00087 -0.00339 -0.00253 0.00355 D2 -3.13536 0.00015 0.00115 -0.00272 -0.00156 -3.13691 D3 -3.14046 -0.00003 0.00076 -0.00206 -0.00132 3.14141 D4 0.00129 0.00010 0.00103 -0.00139 -0.00034 0.00095 D5 -0.00167 -0.00003 -0.00029 0.00156 0.00125 -0.00042 D6 3.13540 -0.00005 -0.00040 0.00130 0.00090 3.13631 D7 -3.13832 0.00001 -0.00018 0.00022 0.00004 -3.13828 D8 -0.00125 -0.00001 -0.00029 -0.00003 -0.00031 -0.00156 D9 -0.00118 0.00003 -0.00050 0.00108 0.00060 -0.00057 D10 3.13367 0.00030 0.00113 -0.00401 -0.00284 3.13083 D11 3.14026 -0.00010 -0.00078 0.00041 -0.00037 3.13989 D12 -0.00808 0.00016 0.00085 -0.00469 -0.00381 -0.01189 D13 -0.00804 -0.00005 -0.00043 0.00303 0.00257 -0.00547 D14 3.12503 0.00048 -0.00252 0.02383 0.02119 -3.13696 D15 3.14048 -0.00032 -0.00209 0.00830 0.00615 -3.13656 D16 -0.00964 0.00022 -0.00418 0.02909 0.02477 0.01513 D17 2.57141 0.00007 -0.01531 0.02816 0.01263 2.58404 D18 -1.62579 -0.00013 -0.01570 0.02732 0.01163 -1.61416 D19 0.43083 -0.00003 -0.01397 0.02547 0.01145 0.44228 D20 -0.57709 0.00034 -0.01365 0.02292 0.00909 -0.56800 D21 1.50890 0.00014 -0.01404 0.02209 0.00809 1.51699 D22 -2.71766 0.00024 -0.01231 0.02024 0.00791 -2.70976 D23 0.01253 0.00003 0.00101 -0.00488 -0.00387 0.00866 D24 -3.13306 0.00021 0.00141 0.00117 0.00256 -3.13050 D25 -3.12110 -0.00047 0.00303 -0.02436 -0.02123 3.14086 D26 0.01650 -0.00029 0.00343 -0.01831 -0.01481 0.00169 D27 0.05916 -0.00106 0.03742 -0.09077 -0.05339 0.00577 D28 2.17907 -0.00066 0.03484 -0.08437 -0.04916 2.12991 D29 -1.97938 -0.00035 0.03533 -0.08142 -0.04632 -2.02570 D30 -3.09075 -0.00055 0.03534 -0.07047 -0.03524 -3.12599 D31 -0.97083 -0.00014 0.03277 -0.06407 -0.03101 -1.00184 D32 1.15390 0.00016 0.03326 -0.06112 -0.02817 1.12573 D33 -0.00767 0.00000 -0.00065 0.00259 0.00195 -0.00572 D34 3.13845 0.00003 -0.00054 0.00285 0.00230 3.14075 D35 3.13792 -0.00018 -0.00105 -0.00345 -0.00446 3.13345 D36 0.00085 -0.00015 -0.00094 -0.00319 -0.00411 -0.00326 D37 0.91924 0.00103 0.03224 -0.04154 -0.00940 0.90984 D38 -1.02656 0.00044 0.03035 -0.04121 -0.01160 -1.03816 D39 0.59294 -0.00018 -0.05055 0.09269 0.04254 0.63548 D40 -1.56273 -0.00060 -0.05138 0.09143 0.03997 -1.52276 D41 2.71881 -0.00084 -0.05084 0.08775 0.03728 2.75609 D42 0.96288 -0.00001 0.00330 -0.01755 -0.01382 0.94906 D43 -1.14698 -0.00002 0.00297 -0.01634 -0.01318 -1.16016 D44 3.12910 -0.00030 0.00238 -0.01713 -0.01450 3.11460 D45 -1.04815 0.00028 0.00151 -0.01264 -0.01105 -1.05920 D46 3.12518 0.00027 0.00117 -0.01143 -0.01041 3.11477 D47 1.11807 -0.00001 0.00059 -0.01222 -0.01173 1.10634 Item Value Threshold Converged? Maximum Force 0.003605 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085545 0.001800 NO RMS Displacement 0.018094 0.001200 NO Predicted change in Energy=-9.256826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859458 -1.041027 0.139996 2 6 0 -1.607886 -1.395396 0.639478 3 6 0 -0.528300 -0.494795 0.576098 4 6 0 -0.720324 0.772328 0.001802 5 6 0 -1.985268 1.117652 -0.506003 6 6 0 -3.049784 0.221243 -0.435864 7 1 0 -3.688003 -1.745237 0.193786 8 1 0 -1.462936 -2.379287 1.082431 9 1 0 -2.135757 2.095954 -0.961784 10 1 0 -4.025042 0.498622 -0.831157 11 8 0 1.642272 1.424345 0.383082 12 16 0 2.172384 -0.156708 0.209916 13 8 0 2.081187 -0.612210 -1.176391 14 6 0 0.363827 1.806501 -0.121548 15 1 0 0.509170 2.096185 -1.185174 16 1 0 0.133524 2.713861 0.478279 17 6 0 0.787838 -0.911367 1.135030 18 1 0 0.872118 -0.589270 2.191903 19 1 0 0.903466 -2.010798 1.137151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.433691 1.407340 0.000000 4 C 2.807712 2.427637 1.404382 0.000000 5 C 2.416902 2.787465 2.427692 1.406129 0.000000 6 C 1.400415 2.418461 2.809743 2.433439 1.393436 7 H 1.088712 2.155904 3.419575 3.896423 3.403696 8 H 2.151604 1.088696 2.163615 3.413489 3.876150 9 H 3.402691 3.877139 3.414817 2.164239 1.089704 10 H 2.161537 3.404808 3.898006 3.419049 2.156293 11 O 5.138358 4.310476 2.903745 2.480396 3.747477 12 S 5.109436 4.001163 2.746285 3.045354 4.407108 13 O 5.130958 4.185692 3.145540 3.339693 4.469665 14 C 4.308872 3.836529 2.564870 1.503367 2.478016 15 H 4.790180 4.472406 3.300242 2.161750 2.764239 16 H 4.813684 4.465924 3.277659 2.173853 2.829483 17 C 3.782813 2.493862 1.489348 2.528555 3.807891 18 H 4.282414 3.034844 2.140309 3.030901 4.284500 19 H 4.011779 2.633113 2.159398 3.416358 4.564202 6 7 8 9 10 6 C 0.000000 7 H 2.161209 0.000000 8 H 3.403830 2.478434 0.000000 9 H 2.150948 4.301111 4.965811 0.000000 10 H 1.088267 2.489781 4.302159 2.477484 0.000000 11 O 4.912588 6.204347 4.959740 4.066107 5.869394 12 S 5.275501 6.071888 4.349332 5.000743 6.318336 13 O 5.250704 6.036944 4.559128 5.016256 6.216041 14 C 3.776847 5.397370 4.723076 2.652866 4.634248 15 H 4.091824 5.854427 5.390833 2.654343 4.820437 16 H 4.145147 5.879503 5.371577 2.757757 4.890355 17 C 4.298587 4.649133 2.687664 4.689138 5.386815 18 H 4.789927 5.111109 3.144450 5.118933 5.857011 19 H 4.804640 4.694896 2.395545 5.523387 5.870402 11 12 13 14 15 11 O 0.000000 12 S 1.676523 0.000000 13 O 2.602337 1.462068 0.000000 14 C 1.426576 2.689783 3.148362 0.000000 15 H 2.048101 3.128591 3.131568 1.111909 0.000000 16 H 1.987017 3.531166 4.194529 1.111816 1.813756 17 C 2.598275 1.828200 2.665504 3.024166 3.808723 18 H 2.814180 2.409580 3.578795 3.368996 4.329901 19 H 3.593697 2.430549 2.948822 4.055527 4.734550 16 17 18 19 16 H 0.000000 17 C 3.741888 0.000000 18 H 3.793771 1.108075 0.000000 19 H 4.832113 1.105496 1.770374 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 2.912539 -0.871035 0.141842 2 6 0 1.682864 -1.436974 -0.188470 3 6 0 0.538100 -0.631624 -0.335205 4 6 0 0.642262 0.755893 -0.144846 5 6 0 1.886127 1.316435 0.195435 6 6 0 3.015414 0.512157 0.335121 7 1 0 3.792019 -1.503033 0.253146 8 1 0 1.606182 -2.513227 -0.333591 9 1 0 1.969011 2.391320 0.354201 10 1 0 3.973630 0.956053 0.598000 11 8 0 -1.770667 1.109793 -0.597497 12 16 0 -2.173142 -0.391695 0.030420 13 8 0 -2.020304 -0.432141 1.483916 14 6 0 -0.516261 1.705633 -0.271064 15 1 0 -0.663191 2.271582 0.674692 16 1 0 -0.368576 2.421692 -1.108670 17 6 0 -0.752251 -1.278262 -0.702642 18 1 0 -0.881526 -1.272533 -1.803135 19 1 0 -0.782284 -2.339300 -0.393744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0820521 0.7561251 0.6347281 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8685829958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000939 0.000908 0.000079 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777920636514E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114744 0.000213233 -0.000174203 2 6 -0.000182639 -0.000351302 0.000161167 3 6 0.000732253 -0.000682692 0.000559559 4 6 -0.000921016 0.000627642 0.000427089 5 6 -0.000105302 0.000103213 -0.000060076 6 6 -0.000174253 -0.000361507 -0.000014191 7 1 -0.000014359 -0.000036278 0.000006113 8 1 -0.000023807 -0.000089276 -0.000085952 9 1 -0.000023958 0.000042320 0.000024632 10 1 -0.000014023 0.000038962 0.000031979 11 8 0.001140646 0.002959356 -0.000399371 12 16 0.000028495 -0.003188095 0.001151171 13 8 0.000064233 0.000625767 -0.000073864 14 6 -0.000374828 0.000754074 -0.001043536 15 1 0.000219648 -0.000018133 0.000058697 16 1 -0.000242595 -0.000153823 0.000000257 17 6 -0.000163519 -0.000509766 -0.000619176 18 1 0.000137429 0.000131121 0.000222519 19 1 0.000032339 -0.000104815 -0.000172814 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188095 RMS 0.000701641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628089 RMS 0.000418936 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.42D-04 DEPred=-9.26D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6060D-01 4.1665D-01 Trust test= 1.53D+00 RLast= 1.39D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01157 0.01615 0.01728 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02518 0.04462 0.05921 0.06309 0.06743 Eigenvalues --- 0.07102 0.09929 0.10724 0.12135 0.12338 Eigenvalues --- 0.14935 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19912 0.21149 0.22000 0.22702 0.22964 Eigenvalues --- 0.24433 0.24701 0.31932 0.32501 0.32653 Eigenvalues --- 0.33169 0.33298 0.33804 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37181 0.39712 0.41563 Eigenvalues --- 0.42612 0.44729 0.45814 0.46174 0.54847 Eigenvalues --- 0.91975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.56186039D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98023 -0.98023 Iteration 1 RMS(Cart)= 0.03898603 RMS(Int)= 0.00099718 Iteration 2 RMS(Cart)= 0.00119655 RMS(Int)= 0.00031493 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00031493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00018 -0.00154 0.00172 0.00025 2.63335 R2 2.64640 -0.00011 -0.00201 0.00145 -0.00042 2.64598 R3 2.05737 0.00003 -0.00019 0.00037 0.00018 2.05755 R4 2.65949 0.00048 -0.00079 0.00321 0.00236 2.66185 R5 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R6 2.65390 0.00133 -0.00203 0.00237 0.00007 2.65397 R7 2.81446 -0.00014 -0.00589 0.00401 -0.00171 2.81275 R8 2.65720 0.00029 -0.00085 0.00162 0.00070 2.65790 R9 2.84095 0.00128 0.00350 0.00077 0.00395 2.84490 R10 2.63321 0.00029 -0.00063 0.00107 0.00050 2.63371 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 3.16817 0.00263 0.00689 0.00769 0.01468 3.18285 R14 2.69584 0.00131 0.00269 0.00094 0.00345 2.69929 R15 2.76291 -0.00013 0.00041 0.00008 0.00048 2.76339 R16 3.45480 -0.00019 -0.00233 -0.00302 -0.00507 3.44973 R17 2.10120 -0.00003 0.00218 -0.00116 0.00102 2.10222 R18 2.10103 -0.00008 0.00014 0.00011 0.00025 2.10128 R19 2.09396 0.00026 0.00066 0.00196 0.00262 2.09658 R20 2.08908 0.00011 -0.00062 0.00146 0.00085 2.08993 A1 2.09291 0.00015 -0.00046 0.00013 -0.00029 2.09262 A2 2.09598 -0.00009 0.00032 -0.00029 0.00001 2.09598 A3 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A4 2.10615 0.00002 0.00053 0.00059 0.00096 2.10712 A5 2.08896 -0.00007 -0.00040 -0.00080 -0.00112 2.08783 A6 2.08808 0.00005 -0.00013 0.00021 0.00015 2.08823 A7 2.08394 -0.00015 0.00042 -0.00154 -0.00106 2.08288 A8 2.07374 -0.00019 -0.00428 -0.00152 -0.00518 2.06856 A9 2.12546 0.00034 0.00384 0.00304 0.00618 2.13165 A10 2.08549 -0.00025 -0.00117 0.00065 -0.00032 2.08517 A11 2.15990 0.00020 0.00373 0.00139 0.00378 2.16368 A12 2.03775 0.00005 -0.00256 -0.00208 -0.00387 2.03388 A13 2.10724 0.00010 0.00093 0.00040 0.00112 2.10836 A14 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08879 A15 2.08644 -0.00006 -0.00006 -0.00045 -0.00042 2.08602 A16 2.09061 0.00013 -0.00020 -0.00021 -0.00040 2.09021 A17 2.09543 -0.00005 -0.00015 0.00061 0.00046 2.09589 A18 2.09713 -0.00009 0.00035 -0.00040 -0.00006 2.09707 A19 2.09377 -0.00079 -0.00883 -0.00654 -0.01643 2.07734 A20 1.95198 -0.00077 -0.00429 -0.01034 -0.01444 1.93754 A21 1.66850 0.00082 0.00404 0.00511 0.00844 1.67695 A22 1.87965 0.00018 0.00124 0.00095 0.00218 1.88183 A23 2.01858 -0.00015 -0.00425 -0.00065 -0.00650 2.01207 A24 1.93047 0.00011 0.00139 -0.00253 -0.00090 1.92957 A25 1.94739 -0.00012 -0.00075 -0.00001 -0.00027 1.94712 A26 1.86609 0.00013 0.00463 0.00086 0.00606 1.87216 A27 1.78586 -0.00002 -0.00266 0.00127 -0.00098 1.78488 A28 1.90766 0.00006 0.00182 0.00150 0.00322 1.91089 A29 1.94324 0.00000 0.00394 0.00710 0.01065 1.95389 A30 1.92182 0.00011 -0.00135 -0.00059 -0.00180 1.92002 A31 1.95122 -0.00003 -0.00278 0.00019 -0.00249 1.94873 A32 1.88079 -0.00022 -0.00210 -0.00348 -0.00560 1.87518 A33 1.90952 0.00007 0.00022 -0.00367 -0.00318 1.90634 A34 1.85386 0.00007 0.00196 -0.00009 0.00182 1.85568 D1 0.00355 0.00003 -0.00248 -0.00170 -0.00416 -0.00061 D2 -3.13691 0.00010 -0.00153 0.00073 -0.00078 -3.13769 D3 3.14141 0.00000 -0.00129 -0.00040 -0.00168 3.13973 D4 0.00095 0.00007 -0.00034 0.00203 0.00170 0.00265 D5 -0.00042 0.00001 0.00122 0.00376 0.00498 0.00457 D6 3.13631 -0.00001 0.00088 0.00354 0.00442 3.14073 D7 -3.13828 0.00004 0.00004 0.00246 0.00250 -3.13578 D8 -0.00156 0.00003 -0.00030 0.00224 0.00194 0.00038 D9 -0.00057 -0.00003 0.00059 -0.00300 -0.00244 -0.00301 D10 3.13083 0.00016 -0.00278 -0.00461 -0.00733 3.12351 D11 3.13989 -0.00010 -0.00036 -0.00544 -0.00583 3.13406 D12 -0.01189 0.00009 -0.00373 -0.00704 -0.01071 -0.02260 D13 -0.00547 -0.00001 0.00252 0.00561 0.00814 0.00267 D14 -3.13696 0.00025 0.02077 0.01059 0.03154 -3.10542 D15 -3.13656 -0.00020 0.00603 0.00729 0.01328 -3.12328 D16 0.01513 0.00006 0.02428 0.01227 0.03668 0.05181 D17 2.58404 0.00012 0.01238 0.02258 0.03517 2.61921 D18 -1.61416 -0.00008 0.01140 0.02240 0.03381 -1.58036 D19 0.44228 0.00006 0.01122 0.02203 0.03335 0.47563 D20 -0.56800 0.00032 0.00891 0.02091 0.03010 -0.53790 D21 1.51699 0.00012 0.00793 0.02073 0.02873 1.54572 D22 -2.70976 0.00026 0.00775 0.02036 0.02828 -2.68148 D23 0.00866 0.00005 -0.00379 -0.00360 -0.00739 0.00127 D24 -3.13050 0.00004 0.00251 -0.00486 -0.00236 -3.13286 D25 3.14086 -0.00019 -0.02081 -0.00822 -0.02904 3.11182 D26 0.00169 -0.00020 -0.01451 -0.00948 -0.02401 -0.02232 D27 0.00577 -0.00057 -0.05234 -0.04516 -0.09759 -0.09182 D28 2.12991 -0.00042 -0.04819 -0.04651 -0.09503 2.03489 D29 -2.02570 -0.00035 -0.04541 -0.04637 -0.09173 -2.11743 D30 -3.12599 -0.00032 -0.03454 -0.04032 -0.07483 3.08236 D31 -1.00184 -0.00017 -0.03039 -0.04167 -0.07228 -1.07411 D32 1.12573 -0.00010 -0.02761 -0.04152 -0.06898 1.05676 D33 -0.00572 -0.00005 0.00191 -0.00110 0.00080 -0.00492 D34 3.14075 -0.00003 0.00225 -0.00089 0.00136 -3.14107 D35 3.13345 -0.00005 -0.00437 0.00016 -0.00423 3.12923 D36 -0.00326 -0.00003 -0.00403 0.00037 -0.00367 -0.00693 D37 0.90984 0.00071 -0.00922 -0.00582 -0.01500 0.89484 D38 -1.03816 0.00032 -0.01137 -0.00654 -0.01748 -1.05565 D39 0.63548 -0.00026 0.04170 0.03763 0.07888 0.71437 D40 -1.52276 -0.00041 0.03918 0.04070 0.07981 -1.44295 D41 2.75609 -0.00051 0.03654 0.03815 0.07433 2.83042 D42 0.94906 -0.00023 -0.01355 -0.02213 -0.03573 0.91333 D43 -1.16016 -0.00023 -0.01292 -0.02347 -0.03631 -1.19647 D44 3.11460 -0.00023 -0.01421 -0.01959 -0.03382 3.08077 D45 -1.05920 0.00023 -0.01084 -0.01323 -0.02405 -1.08325 D46 3.11477 0.00024 -0.01021 -0.01457 -0.02464 3.09013 D47 1.10634 0.00023 -0.01150 -0.01069 -0.02215 1.08419 Item Value Threshold Converged? Maximum Force 0.002628 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.181612 0.001800 NO RMS Displacement 0.038899 0.001200 NO Predicted change in Energy=-1.000448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864491 -1.039273 0.144073 2 6 0 -1.609659 -1.398351 0.632253 3 6 0 -0.528688 -0.497312 0.570986 4 6 0 -0.723688 0.774082 0.007134 5 6 0 -1.994124 1.126250 -0.482979 6 6 0 -3.059241 0.230061 -0.413962 7 1 0 -3.692402 -1.744584 0.195101 8 1 0 -1.462292 -2.387961 1.061983 9 1 0 -2.147198 2.108959 -0.928641 10 1 0 -4.037772 0.513391 -0.796874 11 8 0 1.625808 1.445922 0.421965 12 16 0 2.182528 -0.135291 0.258690 13 8 0 2.139987 -0.564533 -1.138570 14 6 0 0.366562 1.799989 -0.151851 15 1 0 0.543801 2.018021 -1.228228 16 1 0 0.120614 2.743788 0.382175 17 6 0 0.784140 -0.923436 1.128088 18 1 0 0.853618 -0.637019 2.197689 19 1 0 0.905525 -2.022106 1.092001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393507 0.000000 3 C 2.435560 1.408589 0.000000 4 C 2.808922 2.428000 1.404421 0.000000 5 C 2.416655 2.786605 2.427818 1.406500 0.000000 6 C 1.400192 2.418178 2.811209 2.434767 1.393698 7 H 1.088809 2.156107 3.421412 3.897727 3.403767 8 H 2.151204 1.088904 2.165005 3.414199 3.875491 9 H 3.402438 3.876412 3.414837 2.164245 1.089846 10 H 2.161651 3.404835 3.899518 3.420168 2.156531 11 O 5.139669 4.313045 2.905205 2.478626 3.745000 12 S 5.128617 4.014418 2.753049 3.055541 4.425605 13 O 5.188000 4.229765 3.170004 3.362315 4.514357 14 C 4.311459 3.840527 2.569349 1.505458 2.477178 15 H 4.779823 4.446390 3.273272 2.163338 2.791365 16 H 4.824841 4.495965 3.310887 2.175601 2.799471 17 C 3.780768 2.490315 1.488442 2.532123 3.809921 18 H 4.266553 3.016280 2.139263 3.045920 4.290074 19 H 4.009682 2.631841 2.157179 3.413201 4.560775 6 7 8 9 10 6 C 0.000000 7 H 2.161266 0.000000 8 H 3.403336 2.477662 0.000000 9 H 2.151040 4.301191 4.965276 0.000000 10 H 1.088311 2.490331 4.301894 2.477392 0.000000 11 O 4.911902 6.205977 4.964337 4.061938 5.867822 12 S 5.297366 6.091688 4.359416 5.019257 6.342487 13 O 5.309276 6.098193 4.598231 5.056836 6.280397 14 C 3.777500 5.399959 4.728321 2.649124 4.633525 15 H 4.103870 5.841959 5.355572 2.709151 4.841570 16 H 4.130876 5.892331 5.413185 2.695221 4.863846 17 C 4.298843 4.645877 2.682473 4.692366 5.387095 18 H 4.783620 5.089534 3.117541 5.130227 5.849491 19 H 4.802037 4.692801 2.396103 5.519766 5.867946 11 12 13 14 15 11 O 0.000000 12 S 1.684289 0.000000 13 O 2.596456 1.462325 0.000000 14 C 1.428401 2.685439 3.116025 0.000000 15 H 2.054550 3.087573 3.037340 1.112448 0.000000 16 H 1.987876 3.543422 4.163595 1.111949 1.816376 17 C 2.611679 1.825517 2.665496 3.038034 3.776527 18 H 2.843961 2.403633 3.576398 3.420024 4.345358 19 H 3.604854 2.425946 2.936641 4.055374 4.673001 16 17 18 19 16 H 0.000000 17 C 3.800682 0.000000 18 H 3.906820 1.109463 0.000000 19 H 4.881976 1.105945 1.773050 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 2.923401 -0.870019 0.146198 2 6 0 1.690525 -1.440545 -0.164248 3 6 0 0.542707 -0.637603 -0.312310 4 6 0 0.648257 0.752236 -0.140253 5 6 0 1.897279 1.317802 0.173307 6 6 0 3.028735 0.516173 0.313276 7 1 0 3.803631 -1.500698 0.259968 8 1 0 1.612974 -2.519426 -0.289597 9 1 0 1.981430 2.395034 0.315619 10 1 0 3.989931 0.964880 0.556558 11 8 0 -1.756183 1.111285 -0.623305 12 16 0 -2.180992 -0.392567 0.005024 13 8 0 -2.072672 -0.401154 1.463306 14 6 0 -0.516568 1.701767 -0.229585 15 1 0 -0.686233 2.204900 0.747968 16 1 0 -0.358943 2.468756 -1.019087 17 6 0 -0.744171 -1.295948 -0.667257 18 1 0 -0.860508 -1.332270 -1.770005 19 1 0 -0.776570 -2.344328 -0.316596 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0974592 0.7512950 0.6292359 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6252367375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003457 0.002096 0.000562 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779167370620E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115055 0.000135138 0.000215902 2 6 0.000061179 0.000122383 -0.000052307 3 6 -0.000655213 -0.000554404 0.000403402 4 6 -0.000351726 0.000741667 -0.000939284 5 6 -0.000129042 -0.000194253 -0.000224296 6 6 0.000085295 0.000061872 0.000047246 7 1 0.000047506 -0.000016069 -0.000038173 8 1 0.000004894 0.000102042 -0.000008230 9 1 -0.000062523 0.000014372 0.000139328 10 1 0.000019435 0.000022708 0.000035973 11 8 -0.000171781 0.001097998 -0.000822450 12 16 0.000123843 -0.000752744 0.000787278 13 8 -0.000004416 0.000311897 -0.000263737 14 6 0.000249797 -0.000369820 0.000544410 15 1 0.000027887 -0.000129586 0.000511686 16 1 0.000103642 -0.000270639 -0.000240726 17 6 0.000649515 0.000031889 -0.000028940 18 1 -0.000159088 -0.000192800 -0.000040982 19 1 0.000045741 -0.000161650 -0.000026101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097998 RMS 0.000360970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624285 RMS 0.000186798 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.25D-04 DEPred=-1.00D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 4.3827D-01 8.3904D-01 Trust test= 1.25D+00 RLast= 2.80D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00680 0.01239 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02602 0.04425 0.05707 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12159 0.12312 Eigenvalues --- 0.14756 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19668 0.21352 0.22000 0.22727 0.23090 Eigenvalues --- 0.24526 0.24665 0.31742 0.32506 0.32751 Eigenvalues --- 0.33174 0.33444 0.34823 0.34883 0.34936 Eigenvalues --- 0.35006 0.35042 0.38010 0.41463 0.41540 Eigenvalues --- 0.42748 0.44538 0.45834 0.46285 0.55636 Eigenvalues --- 0.92015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.32805443D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35403 -0.39787 0.04385 Iteration 1 RMS(Cart)= 0.03254224 RMS(Int)= 0.00072547 Iteration 2 RMS(Cart)= 0.00085335 RMS(Int)= 0.00023419 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00023419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00014 0.00016 -0.00107 -0.00085 2.63250 R2 2.64598 0.00000 -0.00006 -0.00036 -0.00031 2.64567 R3 2.05755 -0.00003 0.00007 -0.00024 -0.00017 2.05738 R4 2.66185 -0.00035 0.00087 -0.00155 -0.00072 2.66113 R5 2.05773 -0.00010 0.00014 -0.00036 -0.00022 2.05751 R6 2.65397 0.00062 0.00012 -0.00071 -0.00078 2.65319 R7 2.81275 0.00060 -0.00034 0.00089 0.00068 2.81343 R8 2.65790 0.00002 0.00029 -0.00042 -0.00020 2.65770 R9 2.84490 0.00000 0.00124 -0.00055 0.00049 2.84540 R10 2.63371 -0.00017 0.00020 -0.00095 -0.00070 2.63301 R11 2.05951 -0.00004 0.00010 -0.00014 -0.00004 2.05947 R12 2.05661 -0.00002 0.00004 -0.00019 -0.00015 2.05646 R13 3.18285 0.00051 0.00489 0.00217 0.00710 3.18995 R14 2.69929 -0.00040 0.00110 -0.00266 -0.00170 2.69759 R15 2.76339 0.00016 0.00015 0.00061 0.00077 2.76416 R16 3.44973 0.00004 -0.00169 -0.00136 -0.00287 3.44685 R17 2.10222 -0.00052 0.00026 -0.00060 -0.00033 2.10189 R18 2.10128 -0.00037 0.00008 -0.00054 -0.00045 2.10083 R19 2.09658 -0.00010 0.00090 0.00018 0.00108 2.09766 R20 2.08993 0.00017 0.00033 0.00080 0.00113 2.09106 A1 2.09262 0.00013 -0.00008 0.00022 0.00017 2.09279 A2 2.09598 -0.00009 -0.00001 -0.00027 -0.00030 2.09568 A3 2.09458 -0.00004 0.00010 0.00005 0.00013 2.09471 A4 2.10712 0.00000 0.00032 0.00018 0.00038 2.10750 A5 2.08783 0.00003 -0.00038 0.00014 -0.00018 2.08765 A6 2.08823 -0.00003 0.00006 -0.00032 -0.00020 2.08803 A7 2.08288 -0.00006 -0.00039 -0.00029 -0.00064 2.08224 A8 2.06856 0.00008 -0.00164 -0.00180 -0.00297 2.06559 A9 2.13165 -0.00002 0.00202 0.00205 0.00355 2.13519 A10 2.08517 -0.00004 -0.00006 0.00048 0.00059 2.08576 A11 2.16368 -0.00033 0.00117 -0.00094 -0.00067 2.16302 A12 2.03388 0.00037 -0.00125 0.00051 -0.00010 2.03379 A13 2.10836 -0.00008 0.00036 -0.00043 -0.00023 2.10813 A14 2.08879 0.00007 -0.00022 0.00033 0.00020 2.08898 A15 2.08602 0.00001 -0.00015 0.00011 0.00004 2.08606 A16 2.09021 0.00004 -0.00013 -0.00016 -0.00028 2.08993 A17 2.09589 0.00000 0.00017 0.00014 0.00030 2.09619 A18 2.09707 -0.00004 -0.00004 0.00003 -0.00002 2.09706 A19 2.07734 -0.00015 -0.00542 -0.00895 -0.01521 2.06213 A20 1.93754 -0.00041 -0.00492 -0.00591 -0.01068 1.92687 A21 1.67695 0.00016 0.00281 -0.00001 0.00224 1.67918 A22 1.88183 0.00014 0.00072 0.00070 0.00136 1.88319 A23 2.01207 0.00056 -0.00211 -0.00243 -0.00573 2.00634 A24 1.92957 -0.00013 -0.00038 -0.00211 -0.00230 1.92727 A25 1.94712 -0.00002 -0.00006 0.00255 0.00284 1.94996 A26 1.87216 -0.00021 0.00194 0.00338 0.00572 1.87788 A27 1.78488 -0.00024 -0.00023 -0.00095 -0.00084 1.78404 A28 1.91089 0.00001 0.00106 -0.00022 0.00076 1.91165 A29 1.95389 0.00004 0.00359 0.00613 0.00935 1.96324 A30 1.92002 -0.00010 -0.00058 -0.00312 -0.00360 1.91642 A31 1.94873 0.00000 -0.00076 -0.00229 -0.00295 1.94578 A32 1.87518 0.00004 -0.00189 0.00093 -0.00092 1.87426 A33 1.90634 0.00006 -0.00114 -0.00121 -0.00216 1.90418 A34 1.85568 -0.00004 0.00056 -0.00067 -0.00017 1.85551 D1 -0.00061 0.00007 -0.00136 0.00103 -0.00032 -0.00093 D2 -3.13769 0.00001 -0.00021 -0.00048 -0.00068 -3.13837 D3 3.13973 0.00003 -0.00054 0.00027 -0.00026 3.13947 D4 0.00265 -0.00003 0.00062 -0.00124 -0.00062 0.00203 D5 0.00457 0.00000 0.00171 -0.00022 0.00150 0.00606 D6 3.14073 0.00001 0.00153 0.00109 0.00260 -3.13986 D7 -3.13578 0.00004 0.00089 0.00054 0.00144 -3.13434 D8 0.00038 0.00005 0.00070 0.00184 0.00254 0.00293 D9 -0.00301 -0.00007 -0.00089 -0.00148 -0.00239 -0.00541 D10 3.12351 -0.00003 -0.00247 -0.00387 -0.00631 3.11719 D11 3.13406 -0.00001 -0.00205 0.00003 -0.00203 3.13203 D12 -0.02260 0.00003 -0.00363 -0.00235 -0.00595 -0.02855 D13 0.00267 0.00001 0.00277 0.00111 0.00389 0.00657 D14 -3.10542 -0.00006 0.01024 -0.00048 0.00982 -3.09561 D15 -3.12328 -0.00004 0.00443 0.00362 0.00804 -3.11524 D16 0.05181 -0.00010 0.01190 0.00203 0.01396 0.06577 D17 2.61921 0.00017 0.01190 0.02679 0.03881 2.65802 D18 -1.58036 0.00018 0.01146 0.02983 0.04127 -1.53909 D19 0.47563 0.00006 0.01131 0.02557 0.03695 0.51258 D20 -0.53790 0.00021 0.01026 0.02431 0.03472 -0.50318 D21 1.54572 0.00022 0.00982 0.02735 0.03718 1.58290 D22 -2.68148 0.00011 0.00967 0.02310 0.03286 -2.64861 D23 0.00127 0.00006 -0.00245 -0.00032 -0.00276 -0.00149 D24 -3.13286 -0.00008 -0.00095 -0.00317 -0.00411 -3.13697 D25 3.11182 0.00011 -0.00935 0.00113 -0.00827 3.10355 D26 -0.02232 -0.00003 -0.00785 -0.00172 -0.00961 -0.03193 D27 -0.09182 -0.00007 -0.03221 -0.03844 -0.07068 -0.16250 D28 2.03489 -0.00003 -0.03149 -0.03741 -0.06909 1.96579 D29 -2.11743 -0.00012 -0.03044 -0.03741 -0.06778 -2.18521 D30 3.08236 -0.00013 -0.02495 -0.03999 -0.06493 3.01743 D31 -1.07411 -0.00009 -0.02423 -0.03896 -0.06335 -1.13746 D32 1.05676 -0.00018 -0.02318 -0.03897 -0.06203 0.99472 D33 -0.00492 -0.00006 0.00020 -0.00014 0.00005 -0.00487 D34 -3.14107 -0.00007 0.00038 -0.00144 -0.00106 3.14105 D35 3.12923 0.00008 -0.00130 0.00271 0.00139 3.13062 D36 -0.00693 0.00007 -0.00112 0.00141 0.00028 -0.00664 D37 0.89484 0.00035 -0.00490 -0.01624 -0.02105 0.87379 D38 -1.05565 0.00024 -0.00568 -0.01543 -0.02070 -1.07635 D39 0.71437 -0.00010 0.02606 0.04263 0.06842 0.78279 D40 -1.44295 -0.00017 0.02650 0.04444 0.07095 -1.37200 D41 2.83042 0.00001 0.02468 0.04381 0.06825 2.89867 D42 0.91333 -0.00022 -0.01204 -0.01674 -0.02884 0.88449 D43 -1.19647 -0.00014 -0.01228 -0.01720 -0.02946 -1.22593 D44 3.08077 -0.00014 -0.01134 -0.01629 -0.02768 3.05309 D45 -1.08325 0.00012 -0.00803 -0.01052 -0.01853 -1.10178 D46 3.09013 0.00020 -0.00827 -0.01099 -0.01915 3.07098 D47 1.08419 0.00020 -0.00733 -0.01008 -0.01737 1.06682 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.142756 0.001800 NO RMS Displacement 0.032520 0.001200 NO Predicted change in Energy=-2.703747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869695 -1.034935 0.153235 2 6 0 -1.612257 -1.398641 0.629864 3 6 0 -0.529627 -0.500560 0.563415 4 6 0 -0.725680 0.771827 0.003201 5 6 0 -1.999346 1.129859 -0.473802 6 6 0 -3.066168 0.236807 -0.398258 7 1 0 -3.698538 -1.738709 0.208279 8 1 0 -1.464106 -2.389966 1.055049 9 1 0 -2.153873 2.115146 -0.913173 10 1 0 -4.047520 0.524824 -0.770064 11 8 0 1.604832 1.462175 0.462326 12 16 0 2.190541 -0.112416 0.297663 13 8 0 2.187629 -0.513020 -1.109137 14 6 0 0.368936 1.790809 -0.171964 15 1 0 0.578295 1.953787 -1.252129 16 1 0 0.109286 2.760050 0.306632 17 6 0 0.782865 -0.933261 1.117188 18 1 0 0.836113 -0.683213 2.197379 19 1 0 0.911341 -2.029966 1.045328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393057 0.000000 3 C 2.435102 1.408209 0.000000 4 C 2.807793 2.426861 1.404010 0.000000 5 C 2.415992 2.785899 2.427789 1.406394 0.000000 6 C 1.400026 2.417764 2.811150 2.434194 1.393327 7 H 1.088719 2.155447 3.420692 3.896502 3.403112 8 H 2.150594 1.088786 2.164442 3.413003 3.874666 9 H 3.401858 3.875695 3.414733 2.164251 1.089823 10 H 2.161620 3.404413 3.899378 3.419587 2.156121 11 O 5.133467 4.308364 2.901459 2.473593 3.738565 12 S 5.145667 4.028151 2.760542 3.061525 4.437742 13 O 5.238559 4.271719 3.190778 3.372758 4.542407 14 C 4.310373 3.839355 2.568768 1.505720 2.477240 15 H 4.774530 4.424837 3.247693 2.161766 2.815826 16 H 4.826984 4.512527 3.332526 2.177675 2.777216 17 C 3.778986 2.488106 1.488801 2.534561 3.811615 18 H 4.246792 2.993903 2.137392 3.061168 4.296774 19 H 4.010256 2.634336 2.155855 3.408212 4.556792 6 7 8 9 10 6 C 0.000000 7 H 2.161120 0.000000 8 H 3.402740 2.476659 0.000000 9 H 2.150715 4.300679 4.964444 0.000000 10 H 1.088231 2.490486 4.301286 2.476995 0.000000 11 O 4.905137 6.199672 4.960715 4.055395 5.860589 12 S 5.314062 6.110161 4.372335 5.030118 6.360780 13 O 5.354435 6.155068 4.641314 5.078809 6.330022 14 C 3.777045 5.398743 4.726996 2.649368 4.633090 15 H 4.118158 5.835976 5.325661 2.757838 4.865438 16 H 4.116690 5.894746 5.436760 2.650607 4.840925 17 C 4.298917 4.643041 2.678569 4.694633 5.387054 18 H 4.776145 5.062969 3.083656 5.142602 5.840800 19 H 4.800289 4.694302 2.402591 5.514818 5.866252 11 12 13 14 15 11 O 0.000000 12 S 1.688048 0.000000 13 O 2.590473 1.462730 0.000000 14 C 1.427503 2.676016 3.081164 0.000000 15 H 2.057867 3.044731 2.948820 1.112272 0.000000 16 H 1.986297 3.547219 4.127578 1.111710 1.816525 17 C 2.615834 1.823996 2.665800 3.042008 3.740395 18 H 2.864267 2.401917 3.576116 3.457286 4.349636 19 H 3.607751 2.423294 2.927756 4.046521 4.610804 16 17 18 19 16 H 0.000000 17 C 3.840737 0.000000 18 H 3.994904 1.110032 0.000000 19 H 4.912557 1.106540 1.773873 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 2.933759 -0.865315 0.144418 2 6 0 1.699161 -1.441899 -0.145285 3 6 0 0.547693 -0.643989 -0.288508 4 6 0 0.651541 0.747144 -0.129736 5 6 0 1.902786 1.319596 0.161176 6 6 0 3.037857 0.522690 0.295018 7 1 0 3.816546 -1.492865 0.254760 8 1 0 1.623118 -2.522118 -0.258422 9 1 0 1.986046 2.398653 0.289311 10 1 0 4.001034 0.976602 0.519743 11 8 0 -1.739213 1.103649 -0.654961 12 16 0 -2.187666 -0.392395 -0.014454 13 8 0 -2.115641 -0.363958 1.446225 14 6 0 -0.519145 1.691214 -0.203333 15 1 0 -0.713741 2.146619 0.792602 16 1 0 -0.353211 2.494801 -0.953407 17 6 0 -0.737982 -1.312851 -0.629382 18 1 0 -0.839322 -1.393255 -1.731851 19 1 0 -0.773008 -2.347189 -0.237784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1157994 0.7474221 0.6256060 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5686324106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004549 0.001815 0.000187 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779521419276E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282563 0.000006921 0.000077132 2 6 0.000025145 -0.000275948 0.000168819 3 6 -0.000196643 -0.000372612 0.000376568 4 6 -0.000322944 0.001057616 -0.001130468 5 6 -0.000018726 0.000028146 -0.000214896 6 6 -0.000226956 0.000040405 0.000038943 7 1 -0.000039550 -0.000037525 -0.000032051 8 1 -0.000013159 0.000001264 0.000060264 9 1 -0.000019852 0.000014361 0.000070368 10 1 -0.000037097 -0.000003702 -0.000013634 11 8 0.000311935 0.000315132 -0.000725992 12 16 0.000148452 -0.000057291 0.000876785 13 8 0.000012994 0.000101233 -0.000353474 14 6 -0.000046157 -0.000128175 0.000711281 15 1 0.000008445 0.000049547 0.000319419 16 1 0.000061692 -0.000233647 -0.000238474 17 6 0.000681929 -0.000174309 0.000166070 18 1 -0.000099171 -0.000235701 -0.000148671 19 1 0.000052224 -0.000095714 -0.000007988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130468 RMS 0.000328420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015157 RMS 0.000196831 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.54D-05 DEPred=-2.70D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 7.3708D-01 7.0168D-01 Trust test= 1.31D+00 RLast= 2.34D-01 DXMaxT set to 7.02D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00257 0.01290 0.01614 0.01742 Eigenvalues --- 0.02016 0.02100 0.02119 0.02121 0.02138 Eigenvalues --- 0.02560 0.04120 0.05260 0.05965 0.06791 Eigenvalues --- 0.07144 0.10130 0.10856 0.12080 0.12286 Eigenvalues --- 0.14709 0.15990 0.16001 0.16003 0.16016 Eigenvalues --- 0.19524 0.21404 0.22000 0.22750 0.23110 Eigenvalues --- 0.24224 0.24678 0.31380 0.32541 0.32773 Eigenvalues --- 0.33194 0.33641 0.34845 0.34917 0.34991 Eigenvalues --- 0.35015 0.35174 0.38137 0.40739 0.41594 Eigenvalues --- 0.42682 0.44312 0.45837 0.46384 0.57652 Eigenvalues --- 0.92148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.11608130D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73796 0.91043 -0.92730 0.27890 Iteration 1 RMS(Cart)= 0.01512621 RMS(Int)= 0.00028510 Iteration 2 RMS(Cart)= 0.00015918 RMS(Int)= 0.00025043 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00038 0.00082 -0.00119 -0.00030 2.63220 R2 2.64567 0.00023 0.00038 -0.00141 -0.00091 2.64475 R3 2.05738 0.00005 0.00022 -0.00022 0.00000 2.05738 R4 2.66113 0.00033 0.00195 -0.00239 -0.00049 2.66064 R5 2.05751 0.00002 0.00033 -0.00048 -0.00015 2.05736 R6 2.65319 0.00102 0.00083 0.00041 0.00103 2.65423 R7 2.81343 0.00083 0.00039 -0.00151 -0.00102 2.81240 R8 2.65770 0.00022 0.00075 -0.00090 -0.00022 2.65747 R9 2.84540 0.00010 0.00144 0.00001 0.00126 2.84666 R10 2.63301 0.00030 0.00068 -0.00074 -0.00001 2.63300 R11 2.05947 -0.00001 0.00023 -0.00022 0.00001 2.05947 R12 2.05646 0.00004 0.00015 -0.00021 -0.00006 2.05640 R13 3.18995 0.00010 0.00569 0.00069 0.00645 3.19640 R14 2.69759 0.00010 0.00192 -0.00075 0.00106 2.69865 R15 2.76416 0.00031 0.00000 -0.00014 -0.00014 2.76401 R16 3.44685 0.00015 -0.00187 -0.00190 -0.00361 3.44324 R17 2.10189 -0.00030 0.00013 -0.00099 -0.00086 2.10103 R18 2.10083 -0.00032 0.00024 -0.00094 -0.00070 2.10013 R19 2.09766 -0.00020 0.00123 -0.00034 0.00089 2.09855 R20 2.09106 0.00010 0.00043 0.00079 0.00122 2.09228 A1 2.09279 0.00008 -0.00010 0.00020 0.00013 2.09292 A2 2.09568 -0.00003 -0.00001 -0.00040 -0.00043 2.09525 A3 2.09471 -0.00005 0.00011 0.00020 0.00030 2.09501 A4 2.10750 -0.00002 0.00037 0.00011 0.00035 2.10784 A5 2.08765 0.00001 -0.00057 0.00011 -0.00039 2.08726 A6 2.08803 0.00001 0.00019 -0.00022 0.00004 2.08807 A7 2.08224 -0.00010 -0.00063 0.00029 -0.00029 2.08195 A8 2.06559 0.00009 -0.00136 -0.00144 -0.00225 2.06334 A9 2.13519 0.00001 0.00199 0.00114 0.00251 2.13770 A10 2.08576 -0.00005 -0.00003 -0.00062 -0.00047 2.08528 A11 2.16302 -0.00044 0.00156 0.00004 0.00068 2.16369 A12 2.03379 0.00049 -0.00175 0.00090 -0.00016 2.03363 A13 2.10813 0.00002 0.00053 0.00004 0.00039 2.10852 A14 2.08898 0.00000 -0.00028 0.00024 0.00005 2.08903 A15 2.08606 -0.00001 -0.00027 -0.00026 -0.00043 2.08562 A16 2.08993 0.00008 -0.00013 -0.00002 -0.00013 2.08980 A17 2.09619 -0.00005 0.00026 0.00017 0.00042 2.09661 A18 2.09706 -0.00003 -0.00013 -0.00014 -0.00028 2.09678 A19 2.06213 0.00013 -0.00415 0.00587 0.00083 2.06296 A20 1.92687 -0.00027 -0.00534 -0.00689 -0.01208 1.91478 A21 1.67918 0.00012 0.00374 0.00891 0.01197 1.69115 A22 1.88319 0.00003 0.00071 0.00095 0.00167 1.88486 A23 2.00634 0.00043 -0.00151 0.00730 0.00461 2.01096 A24 1.92727 -0.00006 -0.00038 0.00004 -0.00016 1.92711 A25 1.94996 -0.00002 -0.00071 -0.00226 -0.00260 1.94735 A26 1.87788 -0.00021 0.00111 -0.00465 -0.00314 1.87474 A27 1.78404 -0.00010 0.00034 -0.00030 0.00038 1.78443 A28 1.91165 -0.00006 0.00137 -0.00044 0.00085 1.91250 A29 1.96324 0.00006 0.00333 0.00492 0.00776 1.97100 A30 1.91642 -0.00010 0.00016 -0.00177 -0.00148 1.91493 A31 1.94578 0.00005 -0.00005 -0.00280 -0.00269 1.94308 A32 1.87426 0.00001 -0.00279 0.00234 -0.00040 1.87386 A33 1.90418 0.00004 -0.00156 -0.00207 -0.00340 1.90078 A34 1.85551 -0.00006 0.00066 -0.00075 -0.00016 1.85535 D1 -0.00093 0.00005 -0.00191 0.00311 0.00122 0.00029 D2 -3.13837 -0.00002 0.00011 0.00121 0.00133 -3.13704 D3 3.13947 0.00002 -0.00066 0.00169 0.00105 3.14052 D4 0.00203 -0.00004 0.00136 -0.00021 0.00115 0.00319 D5 0.00606 -0.00001 0.00249 -0.00166 0.00084 0.00690 D6 -3.13986 -0.00001 0.00193 0.00000 0.00192 -3.13794 D7 -3.13434 0.00002 0.00124 -0.00024 0.00101 -3.13333 D8 0.00293 0.00002 0.00068 0.00142 0.00209 0.00502 D9 -0.00541 -0.00003 -0.00113 -0.00175 -0.00290 -0.00831 D10 3.11719 -0.00004 -0.00230 -0.00250 -0.00480 3.11240 D11 3.13203 0.00003 -0.00315 0.00016 -0.00301 3.12902 D12 -0.02855 0.00002 -0.00433 -0.00060 -0.00490 -0.03346 D13 0.00657 -0.00001 0.00354 -0.00105 0.00251 0.00908 D14 -3.09561 -0.00011 0.01197 -0.01108 0.00095 -3.09466 D15 -3.11524 0.00000 0.00479 -0.00023 0.00455 -3.11070 D16 0.06577 -0.00010 0.01322 -0.01027 0.00299 0.06875 D17 2.65802 0.00019 0.00911 0.01210 0.02136 2.67938 D18 -1.53909 0.00017 0.00786 0.01705 0.02489 -1.51420 D19 0.51258 0.00007 0.00875 0.01329 0.02212 0.53471 D20 -0.50318 0.00018 0.00788 0.01131 0.01937 -0.48381 D21 1.58290 0.00016 0.00663 0.01625 0.02289 1.60579 D22 -2.64861 0.00006 0.00752 0.01250 0.02013 -2.62848 D23 -0.00149 0.00005 -0.00299 0.00249 -0.00049 -0.00198 D24 -3.13697 -0.00004 -0.00117 -0.00125 -0.00240 -3.13937 D25 3.10355 0.00012 -0.01074 0.01179 0.00097 3.10452 D26 -0.03193 0.00002 -0.00892 0.00804 -0.00094 -0.03286 D27 -0.16250 0.00007 -0.02986 0.01593 -0.01395 -0.17645 D28 1.96579 0.00007 -0.02980 0.01515 -0.01486 1.95094 D29 -2.18521 -0.00007 -0.02880 0.01305 -0.01567 -2.20088 D30 3.01743 -0.00001 -0.02168 0.00620 -0.01545 3.00198 D31 -1.13746 -0.00002 -0.02162 0.00541 -0.01636 -1.15382 D32 0.99472 -0.00015 -0.02061 0.00332 -0.01718 0.97755 D33 -0.00487 -0.00004 -0.00004 -0.00114 -0.00120 -0.00607 D34 3.14105 -0.00004 0.00052 -0.00280 -0.00228 3.13877 D35 3.13062 0.00005 -0.00186 0.00260 0.00071 3.13133 D36 -0.00664 0.00006 -0.00130 0.00094 -0.00038 -0.00702 D37 0.87379 0.00024 -0.00159 0.02932 0.02775 0.90154 D38 -1.07635 0.00022 -0.00268 0.02615 0.02392 -1.05243 D39 0.78279 -0.00012 0.02135 -0.02616 -0.00511 0.77768 D40 -1.37200 -0.00018 0.02201 -0.02767 -0.00566 -1.37767 D41 2.89867 0.00001 0.01991 -0.02523 -0.00557 2.89310 D42 0.88449 -0.00024 -0.01175 -0.01555 -0.02739 0.85710 D43 -1.22593 -0.00015 -0.01215 -0.01794 -0.03006 -1.25599 D44 3.05309 -0.00011 -0.01063 -0.01724 -0.02795 3.02514 D45 -1.10178 0.00000 -0.00766 -0.01191 -0.01957 -1.12135 D46 3.07098 0.00008 -0.00805 -0.01430 -0.02223 3.04875 D47 1.06682 0.00013 -0.00654 -0.01360 -0.02012 1.04670 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.073477 0.001800 NO RMS Displacement 0.015110 0.001200 NO Predicted change in Energy=-3.835596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873006 -1.032315 0.159060 2 6 0 -1.613796 -1.398265 0.628783 3 6 0 -0.530349 -0.501857 0.558682 4 6 0 -0.726811 0.770937 -0.001836 5 6 0 -2.002391 1.130600 -0.472101 6 6 0 -3.070459 0.239576 -0.390511 7 1 0 -3.702352 -1.735166 0.218133 8 1 0 -1.465114 -2.390530 1.051380 9 1 0 -2.158277 2.116524 -0.909566 10 1 0 -4.053575 0.530286 -0.755402 11 8 0 1.604340 1.474085 0.459777 12 16 0 2.196288 -0.104513 0.323161 13 8 0 2.226511 -0.499877 -1.084720 14 6 0 0.368426 1.789279 -0.182511 15 1 0 0.583746 1.939719 -1.262854 16 1 0 0.102353 2.762598 0.283250 17 6 0 0.780760 -0.937948 1.111613 18 1 0 0.824237 -0.709151 2.197423 19 1 0 0.912498 -2.033384 1.019270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392900 0.000000 3 C 2.434980 1.407948 0.000000 4 C 2.807804 2.426903 1.404557 0.000000 5 C 2.415479 2.785338 2.427825 1.406275 0.000000 6 C 1.399543 2.417302 2.811200 2.434358 1.393324 7 H 1.088716 2.155042 3.420326 3.896509 3.402779 8 H 2.150149 1.088708 2.164168 3.413097 3.874018 9 H 3.401175 3.875141 3.414940 2.164179 1.089827 10 H 2.161413 3.404085 3.899391 3.419522 2.155921 11 O 5.139951 4.316868 2.910502 2.478259 3.740973 12 S 5.156112 4.035336 2.765484 3.068639 4.448241 13 O 5.275942 4.300134 3.209526 3.392598 4.573551 14 C 4.311026 3.840291 2.570304 1.506388 2.477597 15 H 4.775350 4.421495 3.243531 2.161892 2.822776 16 H 4.823853 4.514126 3.336591 2.176120 2.768379 17 C 3.777072 2.485742 1.488260 2.536302 3.812213 18 H 4.234262 2.979851 2.136199 3.071344 4.301263 19 H 4.009008 2.634012 2.153956 3.405027 4.553192 6 7 8 9 10 6 C 0.000000 7 H 2.160866 0.000000 8 H 3.402005 2.475689 0.000000 9 H 2.150449 4.300162 4.963801 0.000000 10 H 1.088198 2.490663 4.300669 2.476303 0.000000 11 O 4.909251 6.206341 4.970592 4.055257 5.863396 12 S 5.326007 6.120786 4.377447 5.041315 6.373936 13 O 5.393201 6.194739 4.665361 5.109071 6.372533 14 C 3.777667 5.399394 4.728124 2.649514 4.633288 15 H 4.123674 5.836843 5.320203 2.770336 4.873269 16 H 4.109298 5.891511 5.440744 2.636412 4.830502 17 C 4.298235 4.640276 2.675364 4.696052 5.386302 18 H 4.771388 5.045821 3.062936 5.151040 5.835103 19 H 4.797684 4.693357 2.404501 5.511062 5.863766 11 12 13 14 15 11 O 0.000000 12 S 1.691460 0.000000 13 O 2.582459 1.462654 0.000000 14 C 1.428063 2.680155 3.083293 0.000000 15 H 2.055695 3.048708 2.946531 1.111816 0.000000 16 H 1.986804 3.550560 4.126395 1.111341 1.816399 17 C 2.630794 1.822083 2.665704 3.046727 3.736024 18 H 2.897325 2.400201 3.575280 3.480517 4.364386 19 H 3.618565 2.419344 2.916341 4.043890 4.593661 16 17 18 19 16 H 0.000000 17 C 3.852332 0.000000 18 H 4.029666 1.110505 0.000000 19 H 4.919299 1.107186 1.774662 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 2.940227 -0.865571 0.142707 2 6 0 1.703744 -1.443130 -0.136048 3 6 0 0.551634 -0.646080 -0.276304 4 6 0 0.656311 0.746060 -0.122121 5 6 0 1.909639 1.318963 0.158165 6 6 0 3.045673 0.522552 0.286647 7 1 0 3.823378 -1.493176 0.249765 8 1 0 1.626986 -2.523875 -0.242737 9 1 0 1.994501 2.398567 0.280543 10 1 0 4.010579 0.977696 0.501065 11 8 0 -1.736876 1.112647 -0.651306 12 16 0 -2.191326 -0.393731 -0.030550 13 8 0 -2.150700 -0.357545 1.431091 14 6 0 -0.514738 1.691048 -0.191745 15 1 0 -0.712775 2.137454 0.807074 16 1 0 -0.343303 2.500255 -0.933952 17 6 0 -0.732937 -1.318730 -0.611469 18 1 0 -0.824456 -1.423965 -1.713182 19 1 0 -0.770399 -2.344749 -0.197048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1232585 0.7441100 0.6217717 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3548489152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000683 0.001256 0.000387 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779604473899E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493528 -0.000285128 0.000049673 2 6 0.000030228 -0.000427809 0.000221181 3 6 -0.000315588 0.000422846 -0.000081453 4 6 0.000409783 0.000723289 -0.000737307 5 6 0.000122080 0.000209678 -0.000164357 6 6 -0.000328674 0.000276145 -0.000038313 7 1 -0.000089946 -0.000044820 -0.000032889 8 1 -0.000019046 -0.000050754 0.000147711 9 1 0.000014033 0.000024051 0.000004557 10 1 -0.000069190 -0.000025140 -0.000073607 11 8 -0.000464727 -0.001390568 0.000164328 12 16 0.000032891 0.002083321 0.000036259 13 8 -0.000005169 -0.000508971 -0.000431258 14 6 0.000266940 -0.000655594 0.000724435 15 1 -0.000137101 0.000094725 0.000016988 16 1 0.000220940 -0.000026875 -0.000158604 17 6 0.000840745 -0.000056376 0.000525310 18 1 -0.000088895 -0.000281894 -0.000251121 19 1 0.000074224 -0.000080126 0.000078467 ------------------------------------------------------------------- Cartesian Forces: Max 0.002083321 RMS 0.000452024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001337215 RMS 0.000269067 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -8.31D-06 DEPred=-3.84D-05 R= 2.17D-01 Trust test= 2.17D-01 RLast= 1.01D-01 DXMaxT set to 7.02D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00615 0.01480 0.01614 0.01747 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02535 0.04384 0.05730 0.06371 0.06824 Eigenvalues --- 0.07162 0.10183 0.10920 0.12091 0.12313 Eigenvalues --- 0.14988 0.15989 0.16001 0.16003 0.16019 Eigenvalues --- 0.19591 0.21497 0.22001 0.22759 0.23027 Eigenvalues --- 0.24185 0.24675 0.32166 0.32593 0.32812 Eigenvalues --- 0.33194 0.33626 0.34861 0.34920 0.34998 Eigenvalues --- 0.35023 0.35927 0.38061 0.40374 0.41650 Eigenvalues --- 0.43845 0.45141 0.45845 0.46438 0.57425 Eigenvalues --- 0.92198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.31220762D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63877 0.77771 -0.41033 -0.35884 0.35270 Iteration 1 RMS(Cart)= 0.01065199 RMS(Int)= 0.00012629 Iteration 2 RMS(Cart)= 0.00009128 RMS(Int)= 0.00010238 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63220 0.00066 0.00031 0.00070 0.00099 2.63319 R2 2.64475 0.00054 0.00092 -0.00003 0.00086 2.64561 R3 2.05738 0.00010 0.00000 0.00014 0.00014 2.05752 R4 2.66064 0.00067 0.00018 0.00069 0.00088 2.66152 R5 2.05736 0.00010 -0.00001 0.00019 0.00018 2.05754 R6 2.65423 0.00028 0.00003 0.00044 0.00054 2.65477 R7 2.81240 0.00103 0.00276 0.00018 0.00286 2.81526 R8 2.65747 0.00023 0.00031 -0.00014 0.00018 2.65766 R9 2.84666 -0.00061 -0.00149 0.00013 -0.00123 2.84543 R10 2.63300 0.00045 -0.00006 0.00072 0.00065 2.63365 R11 2.05947 0.00002 0.00004 -0.00006 -0.00003 2.05945 R12 2.05640 0.00008 0.00003 0.00009 0.00012 2.05652 R13 3.19640 -0.00134 -0.00176 -0.00078 -0.00254 3.19385 R14 2.69865 -0.00057 -0.00204 -0.00003 -0.00198 2.69667 R15 2.76401 0.00055 0.00023 0.00056 0.00079 2.76480 R16 3.44324 0.00023 0.00091 -0.00011 0.00068 3.44392 R17 2.10103 -0.00003 -0.00060 0.00091 0.00030 2.10133 R18 2.10013 -0.00014 0.00001 -0.00033 -0.00032 2.09981 R19 2.09855 -0.00031 -0.00010 -0.00066 -0.00076 2.09780 R20 2.09228 0.00008 0.00025 0.00003 0.00029 2.09257 A1 2.09292 -0.00008 0.00019 -0.00027 -0.00009 2.09283 A2 2.09525 0.00008 -0.00008 0.00036 0.00028 2.09554 A3 2.09501 0.00000 -0.00010 -0.00009 -0.00019 2.09481 A4 2.10784 -0.00007 -0.00015 0.00011 -0.00001 2.10784 A5 2.08726 0.00003 0.00020 -0.00017 0.00002 2.08728 A6 2.08807 0.00004 -0.00005 0.00006 -0.00001 2.08806 A7 2.08195 -0.00001 -0.00032 0.00004 -0.00030 2.08165 A8 2.06334 0.00027 0.00109 -0.00129 -0.00035 2.06298 A9 2.13770 -0.00026 -0.00077 0.00123 0.00063 2.13833 A10 2.08528 0.00011 0.00084 -0.00026 0.00051 2.08580 A11 2.16369 -0.00033 -0.00184 -0.00067 -0.00205 2.16164 A12 2.03363 0.00023 0.00091 0.00095 0.00166 2.03529 A13 2.10852 0.00004 -0.00056 0.00037 -0.00014 2.10838 A14 2.08903 -0.00004 0.00037 -0.00045 -0.00010 2.08893 A15 2.08562 0.00000 0.00019 0.00008 0.00025 2.08587 A16 2.08980 0.00002 0.00000 0.00005 0.00005 2.08984 A17 2.09661 -0.00004 0.00003 -0.00032 -0.00029 2.09632 A18 2.09678 0.00002 -0.00003 0.00027 0.00024 2.09702 A19 2.06296 0.00042 -0.00356 -0.00123 -0.00443 2.05853 A20 1.91478 0.00034 0.00137 -0.00013 0.00119 1.91597 A21 1.69115 -0.00022 -0.00479 0.00137 -0.00321 1.68793 A22 1.88486 -0.00018 -0.00047 -0.00035 -0.00086 1.88400 A23 2.01096 0.00039 -0.00256 -0.00083 -0.00287 2.00808 A24 1.92711 -0.00006 -0.00141 0.00077 -0.00068 1.92643 A25 1.94735 0.00002 0.00239 0.00005 0.00226 1.94961 A26 1.87474 -0.00012 0.00189 0.00204 0.00374 1.87848 A27 1.78443 -0.00015 0.00046 -0.00092 -0.00058 1.78385 A28 1.91250 -0.00010 -0.00063 -0.00123 -0.00182 1.91068 A29 1.97100 -0.00005 -0.00026 0.00272 0.00247 1.97346 A30 1.91493 -0.00009 -0.00049 -0.00093 -0.00145 1.91349 A31 1.94308 0.00014 0.00073 -0.00144 -0.00071 1.94237 A32 1.87386 0.00010 0.00048 0.00052 0.00104 1.87489 A33 1.90078 0.00001 0.00023 -0.00036 -0.00019 1.90059 A34 1.85535 -0.00011 -0.00071 -0.00062 -0.00132 1.85403 D1 0.00029 -0.00001 0.00029 -0.00031 -0.00002 0.00027 D2 -3.13704 -0.00007 -0.00022 -0.00058 -0.00080 -3.13784 D3 3.14052 -0.00001 -0.00003 -0.00074 -0.00077 3.13975 D4 0.00319 -0.00007 -0.00054 -0.00101 -0.00155 0.00163 D5 0.00690 -0.00001 -0.00009 -0.00141 -0.00150 0.00540 D6 -3.13794 -0.00002 0.00010 -0.00162 -0.00152 -3.13945 D7 -3.13333 -0.00001 0.00024 -0.00098 -0.00075 -3.13408 D8 0.00502 -0.00002 0.00043 -0.00119 -0.00077 0.00425 D9 -0.00831 0.00002 -0.00018 0.00246 0.00229 -0.00601 D10 3.11240 -0.00006 0.00006 0.00129 0.00133 3.11372 D11 3.12902 0.00008 0.00033 0.00273 0.00308 3.13210 D12 -0.03346 0.00000 0.00057 0.00156 0.00211 -0.03135 D13 0.00908 -0.00002 -0.00014 -0.00288 -0.00303 0.00605 D14 -3.09466 -0.00015 -0.00353 -0.00383 -0.00743 -3.10209 D15 -3.11070 0.00005 -0.00038 -0.00163 -0.00200 -3.11270 D16 0.06875 -0.00007 -0.00378 -0.00257 -0.00641 0.06235 D17 2.67938 0.00012 0.00421 0.01340 0.01754 2.69692 D18 -1.51420 0.00015 0.00430 0.01518 0.01947 -1.49473 D19 0.53471 0.00004 0.00356 0.01296 0.01651 0.55121 D20 -0.48381 0.00004 0.00444 0.01217 0.01652 -0.46728 D21 1.60579 0.00007 0.00454 0.01396 0.01845 1.62425 D22 -2.62848 -0.00004 0.00380 0.01174 0.01549 -2.61299 D23 -0.00198 0.00001 0.00035 0.00120 0.00155 -0.00043 D24 -3.13937 -0.00002 -0.00176 0.00256 0.00080 -3.13857 D25 3.10452 0.00011 0.00352 0.00204 0.00556 3.11008 D26 -0.03286 0.00008 0.00141 0.00340 0.00481 -0.02805 D27 -0.17645 0.00019 -0.00617 -0.00950 -0.01564 -0.19209 D28 1.95094 0.00027 -0.00665 -0.00679 -0.01332 1.93761 D29 -2.20088 0.00011 -0.00679 -0.00779 -0.01458 -2.21546 D30 3.00198 0.00007 -0.00949 -0.01040 -0.01991 2.98207 D31 -1.15382 0.00015 -0.00998 -0.00769 -0.01759 -1.17141 D32 0.97755 -0.00001 -0.01012 -0.00869 -0.01885 0.95870 D33 -0.00607 0.00001 -0.00023 0.00096 0.00073 -0.00534 D34 3.13877 0.00002 -0.00042 0.00117 0.00075 3.13952 D35 3.13133 0.00003 0.00187 -0.00039 0.00148 3.13281 D36 -0.00702 0.00005 0.00168 -0.00018 0.00150 -0.00552 D37 0.90154 -0.00037 -0.01556 -0.00067 -0.01621 0.88534 D38 -1.05243 -0.00017 -0.01328 -0.00086 -0.01418 -1.06661 D39 0.77768 0.00024 0.01582 0.01025 0.02631 0.80399 D40 -1.37767 0.00015 0.01799 0.00824 0.02629 -1.35138 D41 2.89310 0.00038 0.01775 0.00924 0.02714 2.92024 D42 0.85710 -0.00003 0.00254 -0.00971 -0.00716 0.84994 D43 -1.25599 0.00005 0.00301 -0.01057 -0.00759 -1.26358 D44 3.02514 0.00012 0.00347 -0.00994 -0.00649 3.01866 D45 -1.12135 -0.00026 0.00310 -0.01003 -0.00692 -1.12826 D46 3.04875 -0.00018 0.00358 -0.01089 -0.00735 3.04140 D47 1.04670 -0.00011 0.00403 -0.01026 -0.00624 1.04045 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.037454 0.001800 NO RMS Displacement 0.010655 0.001200 NO Predicted change in Energy=-1.715520D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876527 -1.029881 0.165179 2 6 0 -1.616194 -1.397100 0.632443 3 6 0 -0.530606 -0.503100 0.555635 4 6 0 -0.727082 0.769273 -0.006548 5 6 0 -2.003101 1.130032 -0.475070 6 6 0 -3.072797 0.240893 -0.388539 7 1 0 -3.707336 -1.730736 0.228641 8 1 0 -1.468551 -2.387972 1.058897 9 1 0 -2.158151 2.115289 -0.914299 10 1 0 -4.056214 0.531810 -0.752650 11 8 0 1.594122 1.476383 0.478736 12 16 0 2.199211 -0.094853 0.331868 13 8 0 2.239244 -0.480062 -1.079012 14 6 0 0.369186 1.785997 -0.184623 15 1 0 0.596635 1.925065 -1.264169 16 1 0 0.098844 2.765009 0.266101 17 6 0 0.782815 -0.941696 1.105166 18 1 0 0.821764 -0.728070 2.193826 19 1 0 0.917767 -2.035685 0.999451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393422 0.000000 3 C 2.435836 1.408416 0.000000 4 C 2.808302 2.427345 1.404844 0.000000 5 C 2.416199 2.786158 2.428522 1.406373 0.000000 6 C 1.399997 2.418081 2.812068 2.434642 1.393666 7 H 1.088793 2.155746 3.421349 3.897085 3.403472 8 H 2.150706 1.088802 2.164660 3.413671 3.874939 9 H 3.401975 3.875952 3.415489 2.164192 1.089813 10 H 2.161701 3.404831 3.900328 3.419967 2.156430 11 O 5.134821 4.311225 2.904951 2.474570 3.737609 12 S 5.163833 4.042710 2.769230 3.069924 4.450946 13 O 5.293527 4.316763 3.216314 3.392655 4.577625 14 C 4.311169 3.839458 2.568574 1.505736 2.478386 15 H 4.778869 4.419336 3.237027 2.160947 2.830792 16 H 4.823298 4.516493 3.340745 2.177028 2.764174 17 C 3.779171 2.487188 1.489774 2.538329 3.814516 18 H 4.228931 2.971390 2.136162 3.079385 4.307600 19 H 4.013018 2.638834 2.154895 3.403727 4.552741 6 7 8 9 10 6 C 0.000000 7 H 2.161220 0.000000 8 H 3.402882 2.476578 0.000000 9 H 2.150898 4.300953 4.964716 0.000000 10 H 1.088264 2.490736 4.301491 2.477132 0.000000 11 O 4.904970 6.201098 4.964856 4.053184 5.859593 12 S 5.331583 6.129768 4.386279 5.042247 6.379594 13 O 5.405027 6.215783 4.685992 5.108822 6.384606 14 C 3.778382 5.399651 4.727117 2.651092 4.634631 15 H 4.131331 5.841021 5.316382 2.783422 4.883832 16 H 4.105974 5.890682 5.444122 2.628593 4.825923 17 C 4.300629 4.642449 2.676286 4.698156 5.388775 18 H 4.772327 5.037860 3.047767 5.159944 5.836411 19 H 4.799367 4.698799 2.412914 5.509473 5.865354 11 12 13 14 15 11 O 0.000000 12 S 1.690115 0.000000 13 O 2.582719 1.463069 0.000000 14 C 1.427016 2.674575 3.071168 0.000000 15 H 2.057672 3.032434 2.918404 1.111977 0.000000 16 H 1.985353 3.548898 4.113530 1.111171 1.815221 17 C 2.626355 1.822446 2.665507 3.045481 3.723806 18 H 2.897876 2.401085 3.575224 3.490327 4.364349 19 H 3.614308 2.419627 2.913121 4.038345 4.573253 16 17 18 19 16 H 0.000000 17 C 3.861542 0.000000 18 H 4.054669 1.110106 0.000000 19 H 4.924947 1.107339 1.773586 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 2.945240 -0.862787 0.139145 2 6 0 1.708213 -1.443284 -0.133640 3 6 0 0.553225 -0.648538 -0.267870 4 6 0 0.656461 0.744300 -0.116440 5 6 0 1.909694 1.320166 0.158639 6 6 0 3.048173 0.525993 0.282978 7 1 0 3.830446 -1.488273 0.242317 8 1 0 1.633473 -2.524198 -0.241011 9 1 0 1.992639 2.400079 0.279474 10 1 0 4.013020 0.982972 0.494070 11 8 0 -1.728846 1.103748 -0.668348 12 16 0 -2.194182 -0.392136 -0.034091 13 8 0 -2.162515 -0.341490 1.427758 14 6 0 -0.516787 1.685242 -0.189651 15 1 0 -0.725392 2.122577 0.811206 16 1 0 -0.342992 2.502545 -0.922121 17 6 0 -0.732889 -1.325344 -0.595390 18 1 0 -0.819793 -1.449091 -1.695149 19 1 0 -0.771583 -2.344983 -0.165227 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1298735 0.7425802 0.6209018 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3431400521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002233 0.000522 -0.000045 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779875074115E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019444 0.000018257 -0.000029799 2 6 0.000023324 -0.000026255 0.000043967 3 6 -0.000059489 0.000112959 0.000072873 4 6 -0.000059295 0.000268531 -0.000242938 5 6 0.000032523 -0.000120996 -0.000045445 6 6 0.000013074 0.000017937 0.000067397 7 1 -0.000003813 0.000008554 0.000004696 8 1 -0.000022316 0.000029116 0.000062231 9 1 0.000001600 -0.000009175 0.000008502 10 1 0.000002727 -0.000014513 -0.000028889 11 8 0.000177707 -0.000727002 0.000046802 12 16 -0.000030482 0.001072581 0.000258132 13 8 0.000010724 -0.000314638 -0.000272867 14 6 -0.000157214 -0.000086009 0.000141483 15 1 0.000002875 0.000087932 0.000015494 16 1 0.000049016 0.000027119 -0.000065192 17 6 0.000048196 -0.000206187 0.000129867 18 1 -0.000000898 -0.000138728 -0.000132260 19 1 -0.000008815 0.000000516 -0.000034053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072581 RMS 0.000201372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580450 RMS 0.000092385 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.71D-05 DEPred=-1.72D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-02 DXNew= 1.1801D+00 2.4547D-01 Trust test= 1.58D+00 RLast= 8.18D-02 DXMaxT set to 7.02D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00404 0.01265 0.01614 0.01760 Eigenvalues --- 0.01997 0.02094 0.02119 0.02121 0.02132 Eigenvalues --- 0.02507 0.04357 0.05752 0.06239 0.06674 Eigenvalues --- 0.07076 0.10156 0.10980 0.12017 0.12276 Eigenvalues --- 0.14569 0.15997 0.16002 0.16003 0.16023 Eigenvalues --- 0.19494 0.21382 0.22002 0.22495 0.22775 Eigenvalues --- 0.23964 0.24659 0.31985 0.32212 0.32633 Eigenvalues --- 0.33012 0.33201 0.34155 0.34864 0.34935 Eigenvalues --- 0.34999 0.35046 0.37343 0.40530 0.41669 Eigenvalues --- 0.43818 0.45707 0.45846 0.46437 0.58636 Eigenvalues --- 0.91451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.66587927D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65919 -0.39252 -0.23446 -0.12807 0.09586 Iteration 1 RMS(Cart)= 0.01335244 RMS(Int)= 0.00010605 Iteration 2 RMS(Cart)= 0.00012160 RMS(Int)= 0.00004021 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63319 0.00002 0.00052 -0.00031 0.00020 2.63339 R2 2.64561 -0.00002 0.00035 -0.00046 -0.00012 2.64549 R3 2.05752 0.00000 0.00007 -0.00008 -0.00001 2.05751 R4 2.66152 0.00001 0.00020 -0.00026 -0.00006 2.66147 R5 2.05754 -0.00001 0.00003 -0.00006 -0.00003 2.05751 R6 2.65477 0.00011 0.00060 -0.00014 0.00049 2.65526 R7 2.81526 0.00014 0.00180 -0.00008 0.00166 2.81693 R8 2.65766 -0.00006 -0.00001 -0.00042 -0.00042 2.65723 R9 2.84543 -0.00011 -0.00084 -0.00038 -0.00115 2.84428 R10 2.63365 -0.00002 0.00035 -0.00034 0.00002 2.63366 R11 2.05945 -0.00001 -0.00004 -0.00002 -0.00007 2.05938 R12 2.05652 0.00000 0.00005 -0.00004 0.00001 2.05653 R13 3.19385 -0.00058 -0.00113 -0.00102 -0.00215 3.19170 R14 2.69667 0.00011 -0.00141 0.00036 -0.00099 2.69568 R15 2.76480 0.00035 0.00046 0.00039 0.00085 2.76565 R16 3.44392 0.00014 -0.00012 0.00003 -0.00015 3.44377 R17 2.10133 0.00000 -0.00014 0.00015 0.00001 2.10134 R18 2.09981 -0.00001 -0.00044 0.00022 -0.00021 2.09959 R19 2.09780 -0.00016 -0.00048 -0.00017 -0.00065 2.09715 R20 2.09257 0.00000 0.00047 0.00014 0.00061 2.09318 A1 2.09283 0.00000 0.00001 -0.00004 -0.00004 2.09279 A2 2.09554 0.00001 0.00006 -0.00003 0.00003 2.09557 A3 2.09481 -0.00001 -0.00007 0.00007 0.00001 2.09482 A4 2.10784 -0.00002 0.00001 0.00018 0.00020 2.10804 A5 2.08728 0.00000 0.00001 -0.00021 -0.00020 2.08708 A6 2.08806 0.00001 -0.00002 0.00003 0.00001 2.08807 A7 2.08165 0.00000 -0.00019 -0.00020 -0.00038 2.08128 A8 2.06298 -0.00004 -0.00043 -0.00139 -0.00186 2.06112 A9 2.13833 0.00004 0.00061 0.00162 0.00225 2.14058 A10 2.08580 -0.00003 0.00026 -0.00005 0.00017 2.08597 A11 2.16164 -0.00013 -0.00155 -0.00007 -0.00148 2.16017 A12 2.03529 0.00015 0.00142 0.00010 0.00142 2.03671 A13 2.10838 0.00002 -0.00010 0.00019 0.00011 2.10849 A14 2.08893 -0.00001 0.00002 -0.00005 -0.00004 2.08888 A15 2.08587 -0.00001 0.00009 -0.00014 -0.00006 2.08581 A16 2.08984 0.00002 0.00002 -0.00008 -0.00006 2.08979 A17 2.09632 -0.00001 -0.00011 0.00012 0.00001 2.09633 A18 2.09702 -0.00001 0.00009 -0.00004 0.00005 2.09707 A19 2.05853 0.00017 -0.00161 0.00027 -0.00121 2.05732 A20 1.91597 0.00015 -0.00140 0.00097 -0.00045 1.91552 A21 1.68793 -0.00002 0.00033 0.00144 0.00180 1.68973 A22 1.88400 -0.00016 -0.00029 -0.00119 -0.00147 1.88253 A23 2.00808 0.00002 -0.00023 -0.00132 -0.00131 2.00677 A24 1.92643 0.00005 -0.00048 0.00079 0.00028 1.92671 A25 1.94961 0.00003 0.00091 0.00030 0.00113 1.95074 A26 1.87848 -0.00007 0.00123 0.00035 0.00149 1.87998 A27 1.78385 0.00002 -0.00021 0.00031 0.00004 1.78389 A28 1.91068 -0.00008 -0.00126 -0.00048 -0.00172 1.90895 A29 1.97346 -0.00005 0.00298 0.00156 0.00449 1.97796 A30 1.91349 -0.00002 -0.00129 0.00048 -0.00083 1.91265 A31 1.94237 0.00005 -0.00104 -0.00106 -0.00208 1.94029 A32 1.87489 0.00001 0.00108 -0.00028 0.00082 1.87571 A33 1.90059 0.00004 -0.00080 -0.00068 -0.00147 1.89911 A34 1.85403 -0.00003 -0.00109 -0.00009 -0.00119 1.85285 D1 0.00027 0.00000 0.00070 -0.00004 0.00066 0.00093 D2 -3.13784 -0.00003 -0.00012 -0.00023 -0.00036 -3.13820 D3 3.13975 0.00000 -0.00008 0.00036 0.00028 3.14003 D4 0.00163 -0.00002 -0.00090 0.00016 -0.00074 0.00090 D5 0.00540 -0.00001 -0.00119 -0.00062 -0.00181 0.00360 D6 -3.13945 -0.00001 -0.00083 -0.00072 -0.00154 -3.14100 D7 -3.13408 -0.00001 -0.00042 -0.00101 -0.00143 -3.13551 D8 0.00425 -0.00002 -0.00005 -0.00112 -0.00117 0.00308 D9 -0.00601 0.00002 0.00090 0.00145 0.00235 -0.00366 D10 3.11372 0.00000 0.00009 0.00300 0.00309 3.11681 D11 3.13210 0.00005 0.00172 0.00164 0.00337 3.13547 D12 -0.03135 0.00003 0.00092 0.00320 0.00410 -0.02725 D13 0.00605 -0.00003 -0.00198 -0.00219 -0.00417 0.00188 D14 -3.10209 -0.00005 -0.00735 -0.00161 -0.00896 -3.11105 D15 -3.11270 -0.00001 -0.00112 -0.00377 -0.00488 -3.11758 D16 0.06235 -0.00003 -0.00649 -0.00319 -0.00968 0.05267 D17 2.69692 0.00009 0.01514 0.00860 0.02372 2.72064 D18 -1.49473 0.00006 0.01756 0.00959 0.02714 -1.46759 D19 0.55121 0.00003 0.01477 0.00915 0.02392 0.57513 D20 -0.46728 0.00007 0.01429 0.01018 0.02445 -0.44283 D21 1.62425 0.00004 0.01671 0.01118 0.02787 1.65211 D22 -2.61299 0.00001 0.01393 0.01073 0.02465 -2.58834 D23 -0.00043 0.00002 0.00151 0.00156 0.00306 0.00263 D24 -3.13857 0.00000 -0.00002 0.00111 0.00109 -3.13749 D25 3.11008 0.00003 0.00644 0.00102 0.00747 3.11756 D26 -0.02805 0.00002 0.00491 0.00057 0.00549 -0.02256 D27 -0.19209 0.00010 -0.00695 -0.00508 -0.01201 -0.20410 D28 1.93761 0.00007 -0.00586 -0.00496 -0.01077 1.92684 D29 -2.21546 0.00003 -0.00718 -0.00481 -0.01199 -2.22745 D30 2.98207 0.00008 -0.01216 -0.00451 -0.01666 2.96541 D31 -1.17141 0.00005 -0.01107 -0.00439 -0.01542 -1.18683 D32 0.95870 0.00001 -0.01239 -0.00424 -0.01664 0.94205 D33 -0.00534 0.00000 0.00009 -0.00015 -0.00006 -0.00539 D34 3.13952 0.00001 -0.00028 -0.00005 -0.00032 3.13920 D35 3.13281 0.00001 0.00161 0.00030 0.00192 3.13473 D36 -0.00552 0.00002 0.00125 0.00040 0.00165 -0.00386 D37 0.88534 -0.00017 -0.00252 0.00014 -0.00239 0.88294 D38 -1.06661 -0.00002 -0.00196 0.00056 -0.00144 -1.06805 D39 0.80399 0.00004 0.01062 0.00572 0.01642 0.82041 D40 -1.35138 0.00000 0.01045 0.00533 0.01580 -1.33557 D41 2.92024 0.00011 0.01148 0.00559 0.01713 2.93737 D42 0.84994 -0.00006 -0.00953 -0.00860 -0.01815 0.83179 D43 -1.26358 -0.00001 -0.01049 -0.00998 -0.02048 -1.28406 D44 3.01866 0.00000 -0.00938 -0.00938 -0.01878 2.99988 D45 -1.12826 -0.00017 -0.00807 -0.00991 -0.01799 -1.14625 D46 3.04140 -0.00012 -0.00903 -0.01129 -0.02033 3.02108 D47 1.04045 -0.00011 -0.00792 -0.01070 -0.01862 1.02183 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.057673 0.001800 NO RMS Displacement 0.013350 0.001200 NO Predicted change in Energy=-9.235778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880175 -1.026264 0.173545 2 6 0 -1.618784 -1.394272 0.637641 3 6 0 -0.531286 -0.503397 0.552536 4 6 0 -0.727937 0.768026 -0.012374 5 6 0 -2.004226 1.128671 -0.479573 6 6 0 -3.075415 0.242030 -0.386032 7 1 0 -3.712433 -1.724747 0.243752 8 1 0 -1.472211 -2.383169 1.068978 9 1 0 -2.158925 2.112646 -0.921704 10 1 0 -4.059228 0.533063 -0.748994 11 8 0 1.585053 1.481406 0.492414 12 16 0 2.202987 -0.083737 0.347075 13 8 0 2.263793 -0.462289 -1.065331 14 6 0 0.368507 1.784038 -0.188250 15 1 0 0.607313 1.913673 -1.266524 16 1 0 0.092954 2.767534 0.249078 17 6 0 0.783772 -0.946991 1.096500 18 1 0 0.817508 -0.757025 2.189363 19 1 0 0.921764 -2.038598 0.968931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393529 0.000000 3 C 2.436043 1.408387 0.000000 4 C 2.808232 2.427274 1.405102 0.000000 5 C 2.416112 2.786033 2.428672 1.406148 0.000000 6 C 1.399933 2.418091 2.812324 2.434532 1.393675 7 H 1.088789 2.155859 3.421512 3.897016 3.403405 8 H 2.150665 1.088785 2.164624 3.413693 3.874800 9 H 3.401842 3.875795 3.415593 2.163934 1.089779 10 H 2.161653 3.404871 3.900591 3.419842 2.156472 11 O 5.131116 4.307573 2.902059 2.472579 3.735252 12 S 5.172718 4.050662 2.773910 3.073276 4.455775 13 O 5.321023 4.340865 3.229806 3.401888 4.592412 14 C 4.310757 3.838369 2.567246 1.505126 2.478757 15 H 4.783262 4.418580 3.232277 2.160623 2.838249 16 H 4.820592 4.516820 3.343763 2.177212 2.759523 17 C 3.779238 2.486541 1.490654 2.540896 3.816454 18 H 4.220056 2.957946 2.136065 3.092221 4.317552 19 H 4.014000 2.641834 2.154432 3.400237 4.548755 6 7 8 9 10 6 C 0.000000 7 H 2.161164 0.000000 8 H 3.402792 2.476513 0.000000 9 H 2.150838 4.300844 4.964549 0.000000 10 H 1.088269 2.490686 4.301406 2.477108 0.000000 11 O 4.901804 6.197145 4.961273 4.051613 5.856480 12 S 5.339017 6.139689 4.394953 5.045808 6.387265 13 O 5.428135 6.246821 4.711983 5.119702 6.408696 14 C 3.778559 5.399284 4.725937 2.652140 4.635107 15 H 4.139100 5.846301 5.314305 2.794738 4.893928 16 H 4.101232 5.887409 5.445340 2.621177 4.819713 17 C 4.301744 4.641976 2.674476 4.700425 5.389904 18 H 4.773428 5.024167 3.023643 5.174254 5.837878 19 H 4.797356 4.701082 2.420713 5.504359 5.863018 11 12 13 14 15 11 O 0.000000 12 S 1.688976 0.000000 13 O 2.581706 1.463520 0.000000 14 C 1.426491 2.672168 3.067143 0.000000 15 H 2.058323 3.023165 2.903376 1.111983 0.000000 16 H 1.984867 3.548463 4.107549 1.111057 1.814026 17 C 2.627562 1.822366 2.664379 3.046564 3.714622 18 H 2.911929 2.401436 3.573744 3.508796 4.372638 19 H 3.613509 2.418619 2.902415 4.032085 4.551547 16 17 18 19 16 H 0.000000 17 C 3.872086 0.000000 18 H 4.088056 1.109763 0.000000 19 H 4.929910 1.107664 1.772781 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 2.950771 -0.861006 0.134424 2 6 0 1.712916 -1.443280 -0.131275 3 6 0 0.555795 -0.650476 -0.258097 4 6 0 0.658564 0.742929 -0.109193 5 6 0 1.911976 1.320233 0.160869 6 6 0 3.052251 0.527713 0.279253 7 1 0 3.837601 -1.485142 0.231620 8 1 0 1.639567 -2.524161 -0.239765 9 1 0 1.994148 2.400284 0.280682 10 1 0 4.017390 0.985963 0.486236 11 8 0 -1.720614 1.099281 -0.680307 12 16 0 -2.197435 -0.390134 -0.042401 13 8 0 -2.185159 -0.328673 1.419776 14 6 0 -0.515624 1.681405 -0.186338 15 1 0 -0.733804 2.112188 0.815325 16 1 0 -0.338157 2.504738 -0.910960 17 6 0 -0.731294 -1.332620 -0.574535 18 1 0 -0.812403 -1.483962 -1.670934 19 1 0 -0.771321 -2.342021 -0.120192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1375698 0.7403297 0.6190204 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2721329791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001870 0.000892 0.000176 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779992677709E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045689 0.000001904 -0.000055293 2 6 -0.000039376 -0.000012730 0.000041956 3 6 0.000321335 0.000101171 0.000016708 4 6 -0.000041097 -0.000187706 0.000278418 5 6 -0.000044595 -0.000008391 0.000038727 6 6 -0.000008236 -0.000057796 -0.000001572 7 1 0.000001809 0.000005991 0.000016492 8 1 -0.000013537 -0.000000915 0.000019976 9 1 0.000005571 0.000007993 -0.000032558 10 1 0.000004589 -0.000006527 -0.000021717 11 8 0.000378813 -0.000398146 0.000218254 12 16 -0.000055531 0.000594949 0.000076783 13 8 0.000001916 -0.000218609 -0.000061151 14 6 -0.000215678 0.000263545 -0.000384537 15 1 0.000048636 0.000066468 -0.000065659 16 1 -0.000014713 0.000060396 0.000041081 17 6 -0.000397713 -0.000231481 -0.000017723 18 1 0.000060099 -0.000011455 -0.000018946 19 1 -0.000037983 0.000031339 -0.000089240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594949 RMS 0.000163169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381377 RMS 0.000080034 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.18D-05 DEPred=-9.24D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 9.22D-02 DXNew= 1.1801D+00 2.7653D-01 Trust test= 1.27D+00 RLast= 9.22D-02 DXMaxT set to 7.02D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00330 0.01355 0.01613 0.01760 Eigenvalues --- 0.01987 0.02088 0.02118 0.02122 0.02136 Eigenvalues --- 0.02579 0.04396 0.05754 0.06146 0.06765 Eigenvalues --- 0.07128 0.10238 0.11006 0.12004 0.12270 Eigenvalues --- 0.14400 0.15997 0.16002 0.16004 0.16025 Eigenvalues --- 0.19536 0.21758 0.22002 0.22566 0.22831 Eigenvalues --- 0.24256 0.24646 0.32031 0.32317 0.32715 Eigenvalues --- 0.32965 0.33203 0.34340 0.34874 0.34933 Eigenvalues --- 0.34999 0.35046 0.37837 0.41576 0.41688 Eigenvalues --- 0.44534 0.45844 0.46394 0.47490 0.62338 Eigenvalues --- 0.91225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.28551435D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55726 -0.68345 0.11179 0.09153 -0.07713 Iteration 1 RMS(Cart)= 0.01200465 RMS(Int)= 0.00009783 Iteration 2 RMS(Cart)= 0.00010472 RMS(Int)= 0.00005092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63339 -0.00005 -0.00007 0.00030 0.00025 2.63363 R2 2.64549 -0.00005 -0.00019 0.00024 0.00008 2.64557 R3 2.05751 0.00000 -0.00004 0.00008 0.00005 2.05756 R4 2.66147 0.00003 -0.00019 0.00061 0.00041 2.66188 R5 2.05751 0.00001 -0.00005 0.00013 0.00007 2.05758 R6 2.65526 -0.00003 0.00013 0.00001 0.00010 2.65535 R7 2.81693 -0.00032 0.00063 -0.00026 0.00037 2.81730 R8 2.65723 0.00005 -0.00027 0.00037 0.00009 2.65732 R9 2.84428 0.00022 -0.00047 0.00043 -0.00006 2.84422 R10 2.63366 0.00002 -0.00013 0.00037 0.00026 2.63392 R11 2.05938 0.00002 -0.00004 0.00013 0.00009 2.05947 R12 2.05653 0.00000 -0.00002 0.00008 0.00005 2.05659 R13 3.19170 -0.00023 -0.00042 -0.00037 -0.00077 3.19093 R14 2.69568 0.00038 -0.00045 0.00050 0.00005 2.69572 R15 2.76565 0.00012 0.00044 0.00018 0.00062 2.76627 R16 3.44377 0.00011 -0.00034 0.00028 -0.00005 3.44372 R17 2.10134 0.00008 -0.00004 0.00015 0.00011 2.10145 R18 2.09959 0.00007 -0.00010 0.00007 -0.00004 2.09956 R19 2.09715 -0.00002 -0.00020 0.00005 -0.00015 2.09700 R20 2.09318 -0.00003 0.00038 0.00013 0.00051 2.09369 A1 2.09279 0.00000 0.00000 -0.00008 -0.00008 2.09272 A2 2.09557 -0.00001 -0.00003 0.00002 -0.00002 2.09555 A3 2.09482 0.00000 0.00003 0.00006 0.00009 2.09491 A4 2.10804 0.00001 0.00014 0.00017 0.00028 2.10832 A5 2.08708 -0.00002 -0.00012 -0.00019 -0.00030 2.08678 A6 2.08807 0.00000 -0.00001 0.00002 0.00002 2.08809 A7 2.08128 0.00002 -0.00022 -0.00015 -0.00034 2.08093 A8 2.06112 -0.00013 -0.00119 -0.00085 -0.00190 2.05922 A9 2.14058 0.00011 0.00141 0.00100 0.00225 2.14284 A10 2.08597 -0.00005 0.00008 0.00000 0.00011 2.08608 A11 2.16017 0.00007 -0.00062 0.00015 -0.00065 2.15952 A12 2.03671 -0.00002 0.00058 -0.00018 0.00054 2.03725 A13 2.10849 0.00002 0.00006 0.00017 0.00019 2.10868 A14 2.08888 -0.00001 0.00000 -0.00011 -0.00009 2.08879 A15 2.08581 -0.00001 -0.00006 -0.00005 -0.00009 2.08572 A16 2.08979 0.00000 -0.00006 -0.00010 -0.00015 2.08963 A17 2.09633 0.00000 0.00006 0.00007 0.00013 2.09645 A18 2.09707 0.00000 0.00000 0.00003 0.00003 2.09710 A19 2.05732 0.00000 -0.00130 -0.00048 -0.00192 2.05540 A20 1.91552 0.00011 -0.00105 0.00051 -0.00050 1.91502 A21 1.68973 0.00010 0.00141 0.00128 0.00253 1.69226 A22 1.88253 -0.00017 -0.00063 -0.00099 -0.00164 1.88089 A23 2.00677 -0.00021 -0.00088 -0.00144 -0.00251 2.00426 A24 1.92671 0.00010 0.00007 0.00074 0.00084 1.92756 A25 1.95074 0.00005 0.00060 0.00018 0.00084 1.95158 A26 1.87998 0.00003 0.00085 0.00077 0.00168 1.88166 A27 1.78389 0.00007 0.00003 -0.00033 -0.00024 1.78365 A28 1.90895 -0.00003 -0.00068 0.00005 -0.00064 1.90831 A29 1.97796 -0.00005 0.00280 0.00096 0.00360 1.98155 A30 1.91265 0.00004 -0.00054 0.00050 0.00000 1.91265 A31 1.94029 0.00000 -0.00126 -0.00081 -0.00202 1.93828 A32 1.87571 -0.00004 0.00026 -0.00041 -0.00012 1.87559 A33 1.89911 0.00004 -0.00091 -0.00057 -0.00141 1.89771 A34 1.85285 0.00002 -0.00051 0.00029 -0.00023 1.85261 D1 0.00093 -0.00002 0.00033 -0.00075 -0.00043 0.00050 D2 -3.13820 -0.00001 -0.00017 -0.00008 -0.00025 -3.13846 D3 3.14003 -0.00001 0.00022 -0.00064 -0.00042 3.13961 D4 0.00090 0.00000 -0.00028 0.00003 -0.00025 0.00065 D5 0.00360 -0.00001 -0.00072 -0.00052 -0.00124 0.00236 D6 -3.14100 -0.00001 -0.00050 -0.00044 -0.00094 3.14125 D7 -3.13551 -0.00002 -0.00061 -0.00063 -0.00124 -3.13675 D8 0.00308 -0.00002 -0.00039 -0.00056 -0.00094 0.00214 D9 -0.00366 0.00003 0.00088 0.00139 0.00226 -0.00141 D10 3.11681 0.00003 0.00113 0.00144 0.00257 3.11938 D11 3.13547 0.00002 0.00137 0.00071 0.00208 3.13755 D12 -0.02725 0.00002 0.00163 0.00076 0.00239 -0.02485 D13 0.00188 -0.00001 -0.00168 -0.00075 -0.00241 -0.00053 D14 -3.11105 0.00004 -0.00331 0.00048 -0.00282 -3.11387 D15 -3.11758 -0.00001 -0.00191 -0.00077 -0.00269 -3.12027 D16 0.05267 0.00004 -0.00355 0.00045 -0.00309 0.04958 D17 2.72064 0.00004 0.01369 0.00635 0.02007 2.74072 D18 -1.46759 -0.00002 0.01549 0.00681 0.02230 -1.44530 D19 0.57513 0.00003 0.01378 0.00700 0.02081 0.59594 D20 -0.44283 0.00005 0.01394 0.00638 0.02036 -0.42247 D21 1.65211 -0.00001 0.01574 0.00685 0.02258 1.67470 D22 -2.58834 0.00004 0.01402 0.00704 0.02109 -2.56725 D23 0.00263 -0.00001 0.00131 -0.00052 0.00078 0.00342 D24 -3.13749 0.00003 0.00022 0.00089 0.00111 -3.13638 D25 3.11756 -0.00006 0.00281 -0.00166 0.00114 3.11870 D26 -0.02256 -0.00002 0.00173 -0.00025 0.00146 -0.02110 D27 -0.20410 0.00000 -0.00997 -0.00693 -0.01689 -0.22098 D28 1.92684 -0.00004 -0.00943 -0.00637 -0.01584 1.91100 D29 -2.22745 0.00002 -0.00985 -0.00566 -0.01549 -2.24294 D30 2.96541 0.00005 -0.01156 -0.00573 -0.01727 2.94814 D31 -1.18683 0.00001 -0.01102 -0.00518 -0.01623 -1.20306 D32 0.94205 0.00007 -0.01143 -0.00447 -0.01587 0.92618 D33 -0.00539 0.00002 -0.00010 0.00116 0.00106 -0.00434 D34 3.13920 0.00003 -0.00032 0.00108 0.00076 3.13996 D35 3.13473 -0.00002 0.00098 -0.00024 0.00073 3.13546 D36 -0.00386 -0.00002 0.00076 -0.00032 0.00044 -0.00343 D37 0.88294 -0.00013 -0.00131 -0.00054 -0.00183 0.88112 D38 -1.06805 -0.00002 -0.00095 -0.00014 -0.00099 -1.06904 D39 0.82041 -0.00002 0.01118 0.00601 0.01715 0.83755 D40 -1.33557 -0.00003 0.01104 0.00544 0.01649 -1.31908 D41 2.93737 -0.00004 0.01147 0.00523 0.01667 2.95404 D42 0.83179 0.00000 -0.01104 -0.00608 -0.01714 0.81465 D43 -1.28406 0.00001 -0.01230 -0.00703 -0.01932 -1.30339 D44 2.99988 -0.00001 -0.01138 -0.00688 -0.01828 2.98159 D45 -1.14625 -0.00012 -0.01030 -0.00688 -0.01717 -1.16342 D46 3.02108 -0.00010 -0.01156 -0.00783 -0.01935 3.00172 D47 1.02183 -0.00012 -0.01064 -0.00768 -0.01832 1.00351 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.050824 0.001800 NO RMS Displacement 0.012002 0.001200 NO Predicted change in Energy=-3.595925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883034 -1.023750 0.179694 2 6 0 -1.620704 -1.392253 0.641227 3 6 0 -0.531753 -0.503379 0.550372 4 6 0 -0.728920 0.767662 -0.015344 5 6 0 -2.006015 1.128761 -0.480121 6 6 0 -3.078079 0.243382 -0.382678 7 1 0 -3.716027 -1.720958 0.254118 8 1 0 -1.474587 -2.380219 1.074940 9 1 0 -2.160673 2.112104 -0.923786 10 1 0 -4.062279 0.534652 -0.744487 11 8 0 1.576895 1.486961 0.503948 12 16 0 2.205629 -0.073764 0.362212 13 8 0 2.285895 -0.447573 -1.050824 14 6 0 0.368241 1.782410 -0.193772 15 1 0 0.617390 1.899618 -1.271187 16 1 0 0.088917 2.771197 0.228937 17 6 0 0.783907 -0.951467 1.089715 18 1 0 0.813626 -0.782327 2.186033 19 1 0 0.924600 -2.040462 0.942037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393659 0.000000 3 C 2.436537 1.408604 0.000000 4 C 2.808452 2.427261 1.405153 0.000000 5 C 2.416159 2.785929 2.428836 1.406194 0.000000 6 C 1.399975 2.418187 2.812829 2.434820 1.393812 7 H 1.088813 2.155987 3.421968 3.897261 3.403549 8 H 2.150627 1.088823 2.164864 3.413780 3.874735 9 H 3.401920 3.875739 3.415739 2.163956 1.089826 10 H 2.161792 3.405063 3.901125 3.420120 2.156635 11 O 5.128331 4.305038 2.900001 2.470595 3.732819 12 S 5.179796 4.056734 2.777272 3.076057 4.460218 13 O 5.344529 4.360845 3.241309 3.411470 4.607714 14 C 4.311009 3.838178 2.566821 1.505095 2.479182 15 H 4.785823 4.416198 3.226918 2.161253 2.846447 16 H 4.820430 4.519635 3.348343 2.177770 2.754832 17 C 3.778865 2.485475 1.490851 2.542677 3.817774 18 H 4.212954 2.946930 2.136175 3.102898 4.325623 19 H 4.014093 2.643715 2.153367 3.396508 4.544778 6 7 8 9 10 6 C 0.000000 7 H 2.161278 0.000000 8 H 3.402811 2.476373 0.000000 9 H 2.150943 4.301041 4.964533 0.000000 10 H 1.088298 2.490960 4.301504 2.477218 0.000000 11 O 4.899120 6.194205 4.959099 4.049523 5.853696 12 S 5.345374 6.147434 4.401331 5.049397 6.393874 13 O 5.449409 6.272755 4.732359 5.132256 6.431013 14 C 3.779076 5.399577 4.725794 2.652739 4.635698 15 H 4.145969 5.849242 5.310149 2.807752 4.903044 16 H 4.098022 5.887078 5.449528 2.612246 4.814781 17 C 4.302388 4.641093 2.672517 4.702149 5.390581 18 H 4.774487 5.013091 3.003949 5.186055 5.839249 19 H 4.795024 4.702205 2.426767 5.499455 5.860420 11 12 13 14 15 11 O 0.000000 12 S 1.688567 0.000000 13 O 2.581167 1.463847 0.000000 14 C 1.426516 2.670299 3.063455 0.000000 15 H 2.059621 3.014089 2.888213 1.112041 0.000000 16 H 1.984684 3.548526 4.101827 1.111038 1.813645 17 C 2.630187 1.822339 2.663041 3.048639 3.705438 18 H 2.926031 2.401261 3.571677 3.526998 4.379921 19 H 3.613879 2.417671 2.891697 4.026654 4.529565 16 17 18 19 16 H 0.000000 17 C 3.883577 0.000000 18 H 4.121039 1.109686 0.000000 19 H 4.935477 1.107932 1.772778 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 2.955221 -0.860005 0.131293 2 6 0 1.716536 -1.443432 -0.128628 3 6 0 0.557711 -0.651868 -0.249936 4 6 0 0.660465 0.741907 -0.104035 5 6 0 1.914590 1.320377 0.160395 6 6 0 3.056102 0.528885 0.275300 7 1 0 3.843017 -1.483406 0.224587 8 1 0 1.643953 -2.524444 -0.236700 9 1 0 1.996374 2.400654 0.278867 10 1 0 4.021580 0.988123 0.478635 11 8 0 -1.713435 1.097157 -0.689045 12 16 0 -2.199859 -0.388505 -0.050719 13 8 0 -2.205525 -0.319866 1.411506 14 6 0 -0.514871 1.679045 -0.179342 15 1 0 -0.741259 2.099559 0.824924 16 1 0 -0.335057 2.510284 -0.894265 17 6 0 -0.729474 -1.338475 -0.557122 18 1 0 -0.806192 -1.513330 -1.650256 19 1 0 -0.770681 -2.338284 -0.081520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1438747 0.7384727 0.6172886 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1980283169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001262 0.000786 0.000169 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780043751840E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178532 0.000042534 -0.000029021 2 6 -0.000115081 0.000078461 -0.000047859 3 6 0.000223403 0.000082926 0.000012257 4 6 -0.000072256 -0.000271337 0.000289468 5 6 -0.000083562 -0.000094286 0.000033405 6 6 0.000120247 -0.000028419 0.000026737 7 1 0.000020287 0.000021032 0.000011954 8 1 -0.000002892 0.000018596 -0.000002978 9 1 0.000007066 -0.000010601 -0.000003766 10 1 0.000028674 -0.000010948 -0.000001760 11 8 0.000357657 -0.000285930 0.000155236 12 16 -0.000022612 0.000380132 -0.000012657 13 8 -0.000010521 -0.000126690 0.000045599 14 6 -0.000222881 0.000289170 -0.000387945 15 1 0.000039645 0.000014958 -0.000025864 16 1 -0.000045533 0.000044248 0.000050058 17 6 -0.000424122 -0.000201417 -0.000030441 18 1 0.000048455 0.000025751 -0.000004030 19 1 -0.000024507 0.000031819 -0.000078395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424122 RMS 0.000147100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348744 RMS 0.000078396 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.11D-06 DEPred=-3.60D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 1.1801D+00 2.5573D-01 Trust test= 1.42D+00 RLast= 8.52D-02 DXMaxT set to 7.02D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00254 0.01462 0.01612 0.01727 Eigenvalues --- 0.01974 0.02078 0.02119 0.02122 0.02135 Eigenvalues --- 0.02520 0.04362 0.05489 0.05985 0.06778 Eigenvalues --- 0.07166 0.10271 0.10977 0.11888 0.12129 Eigenvalues --- 0.14064 0.15991 0.16001 0.16003 0.16024 Eigenvalues --- 0.19540 0.21671 0.22001 0.22513 0.22867 Eigenvalues --- 0.24370 0.24671 0.31757 0.32263 0.32799 Eigenvalues --- 0.32930 0.33209 0.34336 0.34871 0.34932 Eigenvalues --- 0.35001 0.35039 0.37786 0.40507 0.41582 Eigenvalues --- 0.44122 0.45361 0.45857 0.46565 0.66092 Eigenvalues --- 0.91594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.10391622D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11504 -0.80996 -0.95606 0.45986 0.19111 Iteration 1 RMS(Cart)= 0.00843043 RMS(Int)= 0.00005237 Iteration 2 RMS(Cart)= 0.00005422 RMS(Int)= 0.00002691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63363 -0.00022 -0.00025 -0.00014 -0.00039 2.63324 R2 2.64557 -0.00014 -0.00033 0.00009 -0.00025 2.64531 R3 2.05756 -0.00003 -0.00004 0.00001 -0.00004 2.05752 R4 2.66188 -0.00009 -0.00004 0.00033 0.00030 2.66217 R5 2.05758 -0.00002 -0.00002 0.00003 0.00002 2.05759 R6 2.65535 -0.00014 -0.00029 -0.00007 -0.00034 2.65501 R7 2.81730 -0.00034 -0.00075 0.00012 -0.00063 2.81667 R8 2.65732 -0.00005 -0.00011 0.00011 0.00000 2.65733 R9 2.84422 0.00017 0.00014 0.00001 0.00016 2.84438 R10 2.63392 -0.00016 -0.00013 -0.00017 -0.00030 2.63362 R11 2.05947 -0.00001 0.00010 -0.00005 0.00005 2.05952 R12 2.05659 -0.00003 -0.00001 -0.00005 -0.00006 2.05653 R13 3.19093 -0.00014 -0.00109 -0.00065 -0.00175 3.18918 R14 2.69572 0.00035 0.00083 0.00020 0.00104 2.69676 R15 2.76627 -0.00001 0.00047 -0.00013 0.00034 2.76661 R16 3.44372 0.00011 0.00014 0.00068 0.00081 3.44453 R17 2.10145 0.00004 0.00009 -0.00018 -0.00009 2.10136 R18 2.09956 0.00007 0.00024 -0.00009 0.00015 2.09970 R19 2.09700 0.00000 -0.00004 -0.00010 -0.00013 2.09687 R20 2.09369 -0.00002 0.00033 0.00006 0.00039 2.09408 A1 2.09272 0.00002 -0.00006 0.00002 -0.00004 2.09267 A2 2.09555 -0.00001 -0.00011 0.00006 -0.00005 2.09551 A3 2.09491 0.00000 0.00017 -0.00008 0.00009 2.09500 A4 2.10832 0.00001 0.00031 0.00001 0.00033 2.10865 A5 2.08678 0.00000 -0.00034 0.00007 -0.00027 2.08651 A6 2.08809 -0.00001 0.00003 -0.00008 -0.00006 2.08803 A7 2.08093 0.00000 -0.00025 -0.00014 -0.00040 2.08054 A8 2.05922 -0.00010 -0.00203 0.00015 -0.00195 2.05727 A9 2.14284 0.00010 0.00231 -0.00001 0.00237 2.14521 A10 2.08608 -0.00003 -0.00007 0.00010 0.00002 2.08611 A11 2.15952 0.00011 0.00003 0.00030 0.00043 2.15995 A12 2.03725 -0.00007 -0.00001 -0.00039 -0.00047 2.03679 A13 2.10868 0.00000 0.00026 -0.00003 0.00025 2.10893 A14 2.08879 -0.00001 -0.00006 -0.00008 -0.00014 2.08865 A15 2.08572 0.00000 -0.00020 0.00011 -0.00010 2.08561 A16 2.08963 0.00000 -0.00019 0.00004 -0.00016 2.08947 A17 2.09645 0.00000 0.00025 -0.00009 0.00017 2.09662 A18 2.09710 0.00000 -0.00006 0.00005 -0.00001 2.09709 A19 2.05540 -0.00002 0.00022 0.00055 0.00088 2.05628 A20 1.91502 0.00007 0.00084 0.00041 0.00125 1.91628 A21 1.69226 0.00008 0.00318 0.00043 0.00367 1.69594 A22 1.88089 -0.00014 -0.00203 -0.00058 -0.00261 1.87828 A23 2.00426 -0.00020 -0.00221 0.00008 -0.00202 2.00223 A24 1.92756 0.00007 0.00150 -0.00013 0.00134 1.92890 A25 1.95158 0.00002 0.00031 -0.00022 0.00007 1.95166 A26 1.88166 0.00003 0.00049 -0.00001 0.00046 1.88212 A27 1.78365 0.00008 0.00005 -0.00006 -0.00006 1.78359 A28 1.90831 0.00000 -0.00022 0.00038 0.00016 1.90847 A29 1.98155 -0.00005 0.00229 -0.00012 0.00224 1.98379 A30 1.91265 0.00003 0.00097 0.00000 0.00097 1.91362 A31 1.93828 0.00000 -0.00190 0.00014 -0.00178 1.93649 A32 1.87559 -0.00003 -0.00048 -0.00001 -0.00051 1.87508 A33 1.89771 0.00002 -0.00124 -0.00024 -0.00151 1.89620 A34 1.85261 0.00003 0.00027 0.00024 0.00052 1.85313 D1 0.00050 -0.00001 -0.00050 -0.00012 -0.00062 -0.00012 D2 -3.13846 0.00000 -0.00012 -0.00015 -0.00027 -3.13873 D3 3.13961 0.00000 -0.00008 -0.00018 -0.00027 3.13934 D4 0.00065 0.00001 0.00029 -0.00020 0.00008 0.00073 D5 0.00236 0.00000 -0.00112 0.00027 -0.00084 0.00151 D6 3.14125 0.00000 -0.00090 -0.00001 -0.00091 3.14034 D7 -3.13675 -0.00001 -0.00153 0.00033 -0.00120 -3.13794 D8 0.00214 -0.00001 -0.00131 0.00005 -0.00126 0.00088 D9 -0.00141 0.00001 0.00229 -0.00032 0.00198 0.00057 D10 3.11938 0.00002 0.00386 -0.00032 0.00354 3.12291 D11 3.13755 0.00000 0.00192 -0.00030 0.00163 3.13918 D12 -0.02485 0.00001 0.00349 -0.00030 0.00318 -0.02167 D13 -0.00053 0.00000 -0.00247 0.00061 -0.00187 -0.00240 D14 -3.11387 0.00005 -0.00122 0.00016 -0.00107 -3.11493 D15 -3.12027 -0.00001 -0.00405 0.00061 -0.00345 -3.12372 D16 0.04958 0.00004 -0.00280 0.00016 -0.00265 0.04693 D17 2.74072 0.00002 0.01412 0.00005 0.01415 2.75487 D18 -1.44530 -0.00003 0.01571 -0.00004 0.01568 -1.42961 D19 0.59594 0.00003 0.01552 0.00034 0.01585 0.61179 D20 -0.42247 0.00003 0.01570 0.00004 0.01573 -0.40674 D21 1.67470 -0.00002 0.01730 -0.00005 0.01727 1.69196 D22 -2.56725 0.00003 0.01711 0.00033 0.01744 -2.54981 D23 0.00342 -0.00001 0.00090 -0.00047 0.00043 0.00385 D24 -3.13638 0.00002 0.00151 -0.00058 0.00093 -3.13545 D25 3.11870 -0.00005 -0.00026 -0.00004 -0.00030 3.11840 D26 -0.02110 -0.00003 0.00036 -0.00015 0.00020 -0.02090 D27 -0.22098 0.00000 -0.00965 0.00063 -0.00904 -0.23002 D28 1.91100 -0.00006 -0.00944 0.00056 -0.00887 1.90214 D29 -2.24294 0.00001 -0.00844 0.00080 -0.00766 -2.25060 D30 2.94814 0.00004 -0.00843 0.00018 -0.00827 2.93987 D31 -1.20306 -0.00001 -0.00822 0.00012 -0.00810 -1.21115 D32 0.92618 0.00005 -0.00723 0.00036 -0.00689 0.91929 D33 -0.00434 0.00001 0.00091 0.00003 0.00094 -0.00340 D34 3.13996 0.00002 0.00070 0.00030 0.00100 3.14096 D35 3.13546 -0.00002 0.00030 0.00014 0.00044 3.13590 D36 -0.00343 -0.00001 0.00009 0.00042 0.00050 -0.00292 D37 0.88112 -0.00008 0.00248 0.00079 0.00326 0.88438 D38 -1.06904 0.00001 0.00312 0.00112 0.00418 -1.06486 D39 0.83755 -0.00005 0.00798 -0.00124 0.00674 0.84429 D40 -1.31908 -0.00002 0.00718 -0.00111 0.00605 -1.31304 D41 2.95404 -0.00007 0.00721 -0.00150 0.00571 2.95975 D42 0.81465 0.00000 -0.01475 -0.00054 -0.01527 0.79939 D43 -1.30339 0.00001 -0.01711 -0.00046 -0.01756 -1.32094 D44 2.98159 -0.00001 -0.01655 -0.00061 -0.01715 2.96444 D45 -1.16342 -0.00007 -0.01639 -0.00100 -0.01739 -1.18081 D46 3.00172 -0.00006 -0.01875 -0.00092 -0.01968 2.98205 D47 1.00351 -0.00009 -0.01819 -0.00107 -0.01927 0.98425 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.040171 0.001800 NO RMS Displacement 0.008432 0.001200 NO Predicted change in Energy=-1.639827D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884496 -1.021933 0.183863 2 6 0 -1.621949 -1.390124 0.644420 3 6 0 -0.532087 -0.502500 0.549890 4 6 0 -0.729761 0.767944 -0.016536 5 6 0 -2.007315 1.128771 -0.480268 6 6 0 -3.079533 0.244068 -0.380720 7 1 0 -3.717783 -1.718455 0.261079 8 1 0 -1.476124 -2.377276 1.080102 9 1 0 -2.162022 2.111510 -0.925314 10 1 0 -4.063751 0.535011 -0.742654 11 8 0 1.572421 1.491250 0.508200 12 16 0 2.207228 -0.066629 0.373419 13 8 0 2.303313 -0.442428 -1.038289 14 6 0 0.367098 1.782593 -0.198077 15 1 0 0.621511 1.893074 -1.274923 16 1 0 0.085544 2.773965 0.217239 17 6 0 0.783446 -0.954817 1.085072 18 1 0 0.811642 -0.801983 2.183749 19 1 0 0.925649 -2.041444 0.920779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393450 0.000000 3 C 2.436722 1.408762 0.000000 4 C 2.808328 2.426957 1.404971 0.000000 5 C 2.415791 2.785366 2.428696 1.406196 0.000000 6 C 1.399840 2.417861 2.812984 2.434853 1.393651 7 H 1.088794 2.155753 3.422077 3.897118 3.403233 8 H 2.150281 1.088831 2.164975 3.413515 3.874182 9 H 3.401574 3.875201 3.415548 2.163890 1.089852 10 H 2.161747 3.404779 3.901250 3.420088 2.156462 11 O 5.126928 4.304053 2.899264 2.469526 3.731349 12 S 5.184032 4.060502 2.779384 3.078064 4.463197 13 O 5.361235 4.374622 3.250448 3.421770 4.621857 14 C 4.310929 3.838260 2.567029 1.505180 2.478901 15 H 4.787213 4.415470 3.224826 2.162265 2.850677 16 H 4.819865 4.520802 3.350724 2.177956 2.751951 17 C 3.777629 2.483866 1.490516 2.543863 3.818372 18 H 4.208249 2.939014 2.136538 3.111567 4.332587 19 H 4.012438 2.644021 2.151953 3.392875 4.540426 6 7 8 9 10 6 C 0.000000 7 H 2.161195 0.000000 8 H 3.402406 2.475859 0.000000 9 H 2.150755 4.300762 4.964005 0.000000 10 H 1.088269 2.491040 4.301124 2.476951 0.000000 11 O 4.897583 6.192700 4.958447 4.047932 5.851963 12 S 5.349309 6.151984 4.405176 5.051865 6.397872 13 O 5.466142 6.290484 4.745036 5.145345 6.448433 14 C 3.778847 5.399482 4.726068 2.652076 4.635240 15 H 4.149283 5.850805 5.308682 2.813894 4.907069 16 H 4.095808 5.886345 5.451479 2.606880 4.811544 17 C 4.302148 4.639307 2.670032 4.703168 5.390314 18 H 4.776188 5.005224 2.988889 5.195902 5.841305 19 H 4.791550 4.701169 2.430367 5.494434 5.856556 11 12 13 14 15 11 O 0.000000 12 S 1.687641 0.000000 13 O 2.581654 1.464027 0.000000 14 C 1.427064 2.670638 3.066855 0.000000 15 H 2.060392 3.011969 2.887736 1.111993 0.000000 16 H 1.985150 3.548931 4.103661 1.111116 1.813774 17 C 2.634104 1.822768 2.661052 3.051758 3.702199 18 H 2.940267 2.401188 3.568738 3.542704 4.388837 19 H 3.615033 2.417011 2.879714 4.023317 4.515976 16 17 18 19 16 H 0.000000 17 C 3.891531 0.000000 18 H 4.145092 1.109615 0.000000 19 H 4.938513 1.108139 1.773233 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 2.957608 -0.860236 0.129161 2 6 0 1.718505 -1.443453 -0.128105 3 6 0 0.558895 -0.652195 -0.245681 4 6 0 0.662339 0.741472 -0.101002 5 6 0 1.917122 1.319773 0.160675 6 6 0 3.058758 0.528456 0.273572 7 1 0 3.845628 -1.483683 0.219747 8 1 0 1.646000 -2.524423 -0.236728 9 1 0 1.999141 2.400068 0.279051 10 1 0 4.024447 0.987712 0.475707 11 8 0 -1.708923 1.098301 -0.691214 12 16 0 -2.201340 -0.386328 -0.057548 13 8 0 -2.221460 -0.319086 1.404796 14 6 0 -0.512654 1.679380 -0.173721 15 1 0 -0.742918 2.094363 0.831912 16 1 0 -0.331192 2.514486 -0.883826 17 6 0 -0.727911 -1.341971 -0.545643 18 1 0 -0.802635 -1.534458 -1.635877 19 1 0 -0.769943 -2.333898 -0.053417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1474834 0.7372059 0.6159223 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1299483960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000271 0.000589 0.000228 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079493765E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070251 -0.000060309 0.000049811 2 6 -0.000087671 0.000006774 -0.000025180 3 6 0.000053913 0.000054896 -0.000037303 4 6 0.000066206 -0.000151983 0.000119243 5 6 -0.000089718 0.000017157 -0.000027088 6 6 0.000029491 0.000075562 -0.000037391 7 1 -0.000004341 0.000003080 -0.000005706 8 1 0.000017612 0.000002397 -0.000005164 9 1 0.000004896 0.000001894 0.000009044 10 1 -0.000002482 -0.000006134 0.000008098 11 8 0.000050725 -0.000110518 0.000013117 12 16 -0.000019077 0.000126002 -0.000086810 13 8 -0.000013110 -0.000000486 0.000078117 14 6 0.000010400 0.000074171 -0.000094814 15 1 -0.000000139 -0.000031803 0.000022710 16 1 -0.000004447 -0.000009484 0.000017859 17 6 -0.000094166 -0.000021098 0.000035950 18 1 -0.000005277 0.000015785 -0.000012678 19 1 0.000016935 0.000014099 -0.000021817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151983 RMS 0.000052928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117736 RMS 0.000024219 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -3.57D-06 DEPred=-1.64D-06 R= 2.18D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 1.1801D+00 1.9221D-01 Trust test= 2.18D+00 RLast= 6.41D-02 DXMaxT set to 7.02D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00306 0.01385 0.01612 0.01711 Eigenvalues --- 0.01971 0.02081 0.02117 0.02122 0.02130 Eigenvalues --- 0.02468 0.04307 0.05225 0.05975 0.06741 Eigenvalues --- 0.07131 0.10220 0.10961 0.11668 0.12045 Eigenvalues --- 0.13693 0.16001 0.16002 0.16012 0.16025 Eigenvalues --- 0.19564 0.21340 0.22002 0.22526 0.22775 Eigenvalues --- 0.23980 0.24716 0.31241 0.32268 0.32778 Eigenvalues --- 0.32807 0.33214 0.34334 0.34868 0.34931 Eigenvalues --- 0.34999 0.35040 0.37291 0.38406 0.41707 Eigenvalues --- 0.43121 0.45383 0.45880 0.46732 0.59887 Eigenvalues --- 0.91836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.05072658D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06468 0.11025 -0.29966 0.16369 -0.03896 Iteration 1 RMS(Cart)= 0.00261742 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 -0.00006 0.00003 -0.00019 -0.00016 2.63308 R2 2.64531 0.00005 0.00005 0.00007 0.00012 2.64544 R3 2.05752 0.00000 0.00001 -0.00001 0.00000 2.05752 R4 2.66217 0.00001 0.00013 -0.00002 0.00011 2.66228 R5 2.05759 0.00000 0.00002 -0.00002 0.00000 2.05759 R6 2.65501 -0.00010 -0.00005 -0.00020 -0.00025 2.65476 R7 2.81667 -0.00006 -0.00007 -0.00004 -0.00011 2.81656 R8 2.65733 0.00006 0.00008 0.00008 0.00015 2.65748 R9 2.84438 0.00003 0.00010 0.00001 0.00010 2.84448 R10 2.63362 -0.00005 0.00005 -0.00017 -0.00012 2.63349 R11 2.05952 0.00000 0.00003 -0.00003 -0.00001 2.05952 R12 2.05653 0.00000 0.00001 -0.00002 -0.00001 2.05652 R13 3.18918 -0.00012 -0.00008 -0.00018 -0.00025 3.18892 R14 2.69676 0.00000 0.00012 -0.00003 0.00009 2.69685 R15 2.76661 -0.00008 0.00005 -0.00004 0.00002 2.76663 R16 3.44453 0.00003 0.00009 0.00009 0.00018 3.44471 R17 2.10136 -0.00003 0.00002 -0.00012 -0.00009 2.10127 R18 2.09970 0.00000 0.00002 -0.00003 -0.00001 2.09969 R19 2.09687 -0.00001 0.00002 -0.00005 -0.00003 2.09683 R20 2.09408 -0.00001 0.00005 0.00001 0.00006 2.09414 A1 2.09267 0.00000 -0.00001 0.00003 0.00002 2.09269 A2 2.09551 0.00001 0.00000 0.00004 0.00004 2.09554 A3 2.09500 -0.00001 0.00001 -0.00007 -0.00005 2.09495 A4 2.10865 0.00000 0.00004 0.00001 0.00005 2.10870 A5 2.08651 0.00002 -0.00004 0.00011 0.00007 2.08658 A6 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08791 A7 2.08054 0.00000 -0.00005 -0.00004 -0.00009 2.08045 A8 2.05727 0.00001 -0.00024 -0.00003 -0.00027 2.05700 A9 2.14521 -0.00001 0.00029 0.00007 0.00036 2.14557 A10 2.08611 0.00002 0.00002 0.00009 0.00011 2.08622 A11 2.15995 0.00003 0.00002 -0.00001 0.00000 2.15995 A12 2.03679 -0.00005 -0.00005 -0.00009 -0.00013 2.03666 A13 2.10893 -0.00002 0.00003 -0.00008 -0.00005 2.10888 A14 2.08865 0.00000 -0.00002 0.00000 -0.00003 2.08862 A15 2.08561 0.00001 -0.00001 0.00008 0.00008 2.08569 A16 2.08947 -0.00001 -0.00003 -0.00001 -0.00004 2.08943 A17 2.09662 0.00000 0.00002 -0.00005 -0.00003 2.09659 A18 2.09709 0.00001 0.00001 0.00007 0.00007 2.09716 A19 2.05628 -0.00001 -0.00030 -0.00040 -0.00071 2.05557 A20 1.91628 0.00002 0.00010 -0.00018 -0.00008 1.91620 A21 1.69594 0.00002 0.00033 0.00018 0.00051 1.69644 A22 1.87828 -0.00003 -0.00031 -0.00019 -0.00049 1.87779 A23 2.00223 -0.00002 -0.00052 -0.00028 -0.00081 2.00142 A24 1.92890 -0.00001 0.00017 -0.00018 -0.00001 1.92889 A25 1.95166 0.00000 0.00010 0.00010 0.00020 1.95185 A26 1.88212 0.00001 0.00028 0.00011 0.00040 1.88251 A27 1.78359 0.00000 -0.00007 0.00006 -0.00001 1.78358 A28 1.90847 0.00002 0.00004 0.00024 0.00028 1.90875 A29 1.98379 0.00000 0.00031 0.00027 0.00057 1.98437 A30 1.91362 0.00000 0.00011 -0.00016 -0.00005 1.91357 A31 1.93649 0.00001 -0.00024 0.00000 -0.00023 1.93626 A32 1.87508 0.00000 -0.00012 0.00004 -0.00008 1.87500 A33 1.89620 -0.00002 -0.00017 -0.00030 -0.00047 1.89574 A34 1.85313 0.00001 0.00009 0.00015 0.00024 1.85337 D1 -0.00012 0.00000 -0.00020 0.00008 -0.00012 -0.00024 D2 -3.13873 0.00000 -0.00005 -0.00005 -0.00010 -3.13883 D3 3.13934 0.00000 -0.00016 0.00007 -0.00009 3.13925 D4 0.00073 0.00000 -0.00001 -0.00006 -0.00007 0.00067 D5 0.00151 0.00000 -0.00010 0.00015 0.00005 0.00156 D6 3.14034 0.00000 -0.00009 0.00023 0.00014 3.14048 D7 -3.13794 0.00000 -0.00014 0.00016 0.00001 -3.13793 D8 0.00088 0.00000 -0.00013 0.00023 0.00010 0.00098 D9 0.00057 -0.00001 0.00032 -0.00028 0.00004 0.00061 D10 3.12291 -0.00001 0.00034 -0.00055 -0.00020 3.12271 D11 3.13918 -0.00001 0.00017 -0.00015 0.00002 3.13919 D12 -0.02167 -0.00001 0.00020 -0.00042 -0.00022 -0.02189 D13 -0.00240 0.00001 -0.00014 0.00026 0.00011 -0.00228 D14 -3.11493 0.00002 0.00027 0.00056 0.00083 -3.11411 D15 -3.12372 0.00001 -0.00016 0.00054 0.00037 -3.12335 D16 0.04693 0.00002 0.00025 0.00084 0.00109 0.04802 D17 2.75487 0.00000 0.00215 0.00143 0.00358 2.75845 D18 -1.42961 0.00000 0.00229 0.00154 0.00383 -1.42578 D19 0.61179 0.00002 0.00232 0.00163 0.00395 0.61575 D20 -0.40674 0.00000 0.00217 0.00116 0.00333 -0.40341 D21 1.69196 -0.00001 0.00231 0.00127 0.00358 1.69554 D22 -2.54981 0.00001 0.00235 0.00135 0.00370 -2.54612 D23 0.00385 0.00000 -0.00016 -0.00003 -0.00019 0.00366 D24 -3.13545 0.00000 0.00015 -0.00042 -0.00027 -3.13572 D25 3.11840 -0.00001 -0.00054 -0.00031 -0.00085 3.11755 D26 -0.02090 -0.00001 -0.00023 -0.00071 -0.00093 -0.02183 D27 -0.23002 -0.00001 -0.00265 -0.00256 -0.00521 -0.23523 D28 1.90214 -0.00002 -0.00252 -0.00276 -0.00528 1.89686 D29 -2.25060 0.00000 -0.00228 -0.00252 -0.00479 -2.25540 D30 2.93987 0.00000 -0.00225 -0.00226 -0.00452 2.93535 D31 -1.21115 -0.00001 -0.00212 -0.00246 -0.00459 -1.21574 D32 0.91929 0.00001 -0.00188 -0.00222 -0.00410 0.91519 D33 -0.00340 0.00000 0.00028 -0.00017 0.00011 -0.00329 D34 3.14096 0.00000 0.00027 -0.00025 0.00002 3.14098 D35 3.13590 0.00000 -0.00003 0.00022 0.00019 3.13609 D36 -0.00292 0.00000 -0.00004 0.00014 0.00010 -0.00282 D37 0.88438 -0.00001 -0.00044 -0.00043 -0.00087 0.88350 D38 -1.06486 0.00001 -0.00028 -0.00026 -0.00053 -1.06540 D39 0.84429 0.00000 0.00241 0.00210 0.00451 0.84880 D40 -1.31304 0.00001 0.00233 0.00244 0.00477 -1.30826 D41 2.95975 -0.00001 0.00221 0.00211 0.00431 2.96406 D42 0.79939 0.00001 -0.00200 -0.00125 -0.00325 0.79613 D43 -1.32094 0.00002 -0.00226 -0.00124 -0.00350 -1.32444 D44 2.96444 0.00001 -0.00222 -0.00129 -0.00350 2.96094 D45 -1.18081 -0.00001 -0.00215 -0.00108 -0.00324 -1.18405 D46 2.98205 0.00000 -0.00241 -0.00107 -0.00348 2.97857 D47 0.98425 -0.00001 -0.00237 -0.00112 -0.00349 0.98076 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010895 0.001800 NO RMS Displacement 0.002617 0.001200 NO Predicted change in Energy=-1.971520D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884890 -1.021577 0.184677 2 6 0 -1.622212 -1.390017 0.644424 3 6 0 -0.532161 -0.502590 0.549361 4 6 0 -0.729990 0.767830 -0.016737 5 6 0 -2.007832 1.129111 -0.479565 6 6 0 -3.080100 0.244621 -0.379564 7 1 0 -3.718263 -1.717960 0.262229 8 1 0 -1.476228 -2.377228 1.079918 9 1 0 -2.162588 2.112052 -0.924141 10 1 0 -4.064523 0.535772 -0.740754 11 8 0 1.570561 1.492530 0.510595 12 16 0 2.207591 -0.064384 0.376853 13 8 0 2.307564 -0.439479 -1.034782 14 6 0 0.367143 1.781987 -0.199794 15 1 0 0.623871 1.888357 -1.276453 16 1 0 0.084921 2.774849 0.211473 17 6 0 0.783299 -0.955491 1.084064 18 1 0 0.810399 -0.806345 2.183258 19 1 0 0.926468 -2.041443 0.915968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.436735 1.408820 0.000000 4 C 2.808227 2.426828 1.404838 0.000000 5 C 2.415762 2.785329 2.428732 1.406277 0.000000 6 C 1.399905 2.417857 2.813044 2.434832 1.393585 7 H 1.088795 2.155702 3.422107 3.897018 3.403181 8 H 2.150250 1.088831 2.164953 3.413344 3.874145 9 H 3.401592 3.875163 3.415530 2.163943 1.089849 10 H 2.161780 3.404741 3.901304 3.420112 2.156443 11 O 5.126208 4.303579 2.898870 2.468968 3.730602 12 S 5.185221 4.061563 2.779933 3.078453 4.464042 13 O 5.365398 4.377944 3.252312 3.423557 4.625082 14 C 4.310859 3.838209 2.566958 1.505232 2.478916 15 H 4.786860 4.413887 3.222830 2.162269 2.852604 16 H 4.820099 4.521931 3.352099 2.178138 2.750565 17 C 3.777417 2.483662 1.490457 2.543942 3.818496 18 H 4.206640 2.937053 2.136435 3.113005 4.333479 19 H 4.012651 2.644591 2.151759 3.392020 4.539828 6 7 8 9 10 6 C 0.000000 7 H 2.161221 0.000000 8 H 3.402439 2.475878 0.000000 9 H 2.150742 4.300766 4.963968 0.000000 10 H 1.088263 2.491019 4.301126 2.477024 0.000000 11 O 4.896765 6.191979 4.958033 4.047057 5.851106 12 S 5.350451 6.153308 4.406141 5.052516 6.399113 13 O 5.470304 6.295025 4.748043 5.148282 6.452989 14 C 3.778795 5.399411 4.725966 2.652010 4.635230 15 H 4.150383 5.850401 5.306423 2.817537 4.908921 16 H 4.094965 5.886605 5.453007 2.603885 4.810207 17 C 4.302130 4.639055 2.669610 4.703292 5.390288 18 H 4.775832 5.003017 2.985582 5.197270 5.840890 19 H 4.791355 4.701654 2.431580 5.493613 5.856343 11 12 13 14 15 11 O 0.000000 12 S 1.687506 0.000000 13 O 2.581477 1.464036 0.000000 14 C 1.427114 2.669992 3.065510 0.000000 15 H 2.060689 3.009117 2.883062 1.111944 0.000000 16 H 1.985180 3.548848 4.101853 1.111110 1.813907 17 C 2.634665 1.822863 2.660669 3.052092 3.699315 18 H 2.942868 2.401198 3.568174 3.546107 4.389283 19 H 3.614989 2.416750 2.877349 4.021987 4.510166 16 17 18 19 16 H 0.000000 17 C 3.894173 0.000000 18 H 4.152012 1.109597 0.000000 19 H 4.939755 1.108172 1.773404 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 2.958303 -0.860107 0.128766 2 6 0 1.719097 -1.443547 -0.127041 3 6 0 0.559207 -0.652494 -0.243941 4 6 0 0.662692 0.741122 -0.100092 5 6 0 1.917717 1.319827 0.159965 6 6 0 3.059492 0.528741 0.272269 7 1 0 3.846484 -1.483390 0.218915 8 1 0 1.646526 -2.524574 -0.235060 9 1 0 1.999672 2.400223 0.277427 10 1 0 4.025360 0.988157 0.473147 11 8 0 -1.707377 1.098138 -0.692642 12 16 0 -2.201756 -0.385891 -0.059456 13 8 0 -2.225345 -0.317784 1.402805 14 6 0 -0.512610 1.678853 -0.171149 15 1 0 -0.744546 2.090030 0.835607 16 1 0 -0.330811 2.516433 -0.878237 17 6 0 -0.727482 -1.342919 -0.542617 18 1 0 -0.801142 -1.539369 -1.632198 19 1 0 -0.770151 -2.332946 -0.046563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489602 0.7369097 0.6156133 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1235135169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 0.000152 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081820992E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034484 -0.000042609 0.000031768 2 6 -0.000068308 -0.000013481 -0.000009146 3 6 0.000023794 0.000033344 -0.000013380 4 6 0.000035111 -0.000048033 0.000016223 5 6 -0.000059293 0.000010281 -0.000008704 6 6 0.000017395 0.000054388 -0.000022238 7 1 -0.000006056 0.000002850 -0.000005968 8 1 0.000011746 -0.000002300 -0.000004184 9 1 0.000006290 -0.000001588 0.000004351 10 1 -0.000003941 -0.000006446 0.000005819 11 8 0.000033571 -0.000056378 -0.000020456 12 16 -0.000002596 0.000052217 -0.000028299 13 8 -0.000003929 0.000010132 0.000037366 14 6 -0.000005999 0.000040442 -0.000007066 15 1 0.000000665 -0.000014327 0.000008493 16 1 0.000000211 -0.000015517 0.000001855 17 6 -0.000018064 -0.000014893 0.000026101 18 1 -0.000005137 0.000006412 -0.000007345 19 1 0.000010057 0.000005505 -0.000005192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068308 RMS 0.000025123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059009 RMS 0.000011985 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.33D-07 DEPred=-1.97D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.89D-02 DXMaxT set to 7.02D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00287 0.01150 0.01611 0.01778 Eigenvalues --- 0.01984 0.02079 0.02118 0.02123 0.02132 Eigenvalues --- 0.02472 0.04341 0.05185 0.05998 0.06583 Eigenvalues --- 0.07002 0.10130 0.10953 0.11471 0.12007 Eigenvalues --- 0.12760 0.15898 0.16001 0.16003 0.16038 Eigenvalues --- 0.19643 0.21294 0.22000 0.22180 0.22662 Eigenvalues --- 0.23292 0.24598 0.29294 0.32234 0.32670 Eigenvalues --- 0.32824 0.33217 0.34147 0.34872 0.34931 Eigenvalues --- 0.34998 0.35047 0.37133 0.38259 0.41601 Eigenvalues --- 0.43066 0.43866 0.45855 0.46298 0.59858 Eigenvalues --- 0.90833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.03551671D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32278 -0.26308 -0.17760 0.13158 -0.01368 Iteration 1 RMS(Cart)= 0.00037450 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00002 -0.00010 -0.00002 -0.00012 2.63297 R2 2.64544 0.00004 0.00001 0.00012 0.00013 2.64557 R3 2.05752 0.00000 -0.00001 0.00002 0.00001 2.05753 R4 2.66228 0.00004 0.00000 0.00012 0.00013 2.66241 R5 2.05759 0.00000 -0.00001 0.00001 0.00001 2.05760 R6 2.65476 -0.00002 -0.00011 -0.00002 -0.00012 2.65464 R7 2.81656 0.00001 -0.00009 0.00002 -0.00007 2.81648 R8 2.65748 0.00004 0.00003 0.00012 0.00015 2.65763 R9 2.84448 0.00001 0.00003 0.00004 0.00007 2.84455 R10 2.63349 -0.00002 -0.00009 0.00000 -0.00009 2.63340 R11 2.05952 0.00000 -0.00001 0.00000 -0.00001 2.05950 R12 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R13 3.18892 -0.00006 -0.00012 -0.00023 -0.00036 3.18856 R14 2.69685 0.00000 0.00007 0.00001 0.00009 2.69694 R15 2.76663 -0.00004 -0.00004 -0.00003 -0.00007 2.76656 R16 3.44471 0.00002 0.00011 0.00009 0.00020 3.44491 R17 2.10127 -0.00001 -0.00005 -0.00001 -0.00006 2.10121 R18 2.09969 -0.00001 0.00001 -0.00005 -0.00004 2.09965 R19 2.09683 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 R20 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 A1 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A2 2.09554 0.00001 0.00001 0.00006 0.00007 2.09562 A3 2.09495 -0.00001 -0.00002 -0.00006 -0.00008 2.09487 A4 2.10870 0.00000 0.00001 0.00000 0.00000 2.10870 A5 2.08658 0.00001 0.00004 0.00007 0.00011 2.08669 A6 2.08791 -0.00001 -0.00005 -0.00007 -0.00011 2.08779 A7 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A8 2.05700 0.00001 0.00000 0.00002 0.00001 2.05701 A9 2.14557 -0.00001 0.00002 -0.00003 0.00001 2.14557 A10 2.08622 0.00001 0.00003 0.00001 0.00003 2.08625 A11 2.15995 0.00000 0.00008 0.00003 0.00012 2.16007 A12 2.03666 -0.00001 -0.00011 -0.00003 -0.00016 2.03650 A13 2.10888 -0.00001 -0.00002 -0.00001 -0.00003 2.10884 A14 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08857 A15 2.08569 0.00001 0.00003 0.00005 0.00008 2.08577 A16 2.08943 0.00000 -0.00001 0.00001 0.00000 2.08943 A17 2.09659 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A18 2.09716 0.00001 0.00002 0.00006 0.00008 2.09725 A19 2.05557 0.00001 0.00003 0.00026 0.00030 2.05586 A20 1.91620 0.00000 0.00010 0.00006 0.00016 1.91636 A21 1.69644 0.00000 0.00011 0.00014 0.00026 1.69670 A22 1.87779 -0.00001 -0.00014 -0.00005 -0.00019 1.87760 A23 2.00142 0.00000 -0.00011 0.00012 0.00003 2.00145 A24 1.92889 -0.00001 -0.00002 -0.00002 -0.00004 1.92885 A25 1.95185 0.00000 -0.00002 -0.00003 -0.00005 1.95180 A26 1.88251 0.00000 -0.00002 -0.00009 -0.00012 1.88240 A27 1.78358 0.00000 0.00002 -0.00005 -0.00003 1.78354 A28 1.90875 0.00001 0.00015 0.00008 0.00023 1.90898 A29 1.98437 0.00000 -0.00004 0.00002 -0.00001 1.98436 A30 1.91357 -0.00001 0.00003 -0.00004 -0.00001 1.91356 A31 1.93626 0.00001 0.00003 0.00004 0.00006 1.93632 A32 1.87500 0.00000 -0.00003 0.00004 0.00001 1.87501 A33 1.89574 -0.00001 -0.00009 -0.00010 -0.00021 1.89553 A34 1.85337 0.00000 0.00012 0.00004 0.00016 1.85353 D1 -0.00024 0.00000 -0.00002 -0.00003 -0.00005 -0.00029 D2 -3.13883 0.00000 -0.00002 0.00005 0.00002 -3.13880 D3 3.13925 0.00000 0.00001 -0.00006 -0.00005 3.13920 D4 0.00067 0.00000 0.00000 0.00002 0.00002 0.00069 D5 0.00156 0.00000 0.00009 0.00006 0.00014 0.00171 D6 3.14048 0.00000 0.00008 0.00008 0.00015 3.14063 D7 -3.13793 0.00000 0.00006 0.00009 0.00015 -3.13778 D8 0.00098 0.00000 0.00005 0.00010 0.00016 0.00114 D9 0.00061 -0.00001 -0.00010 -0.00011 -0.00021 0.00040 D10 3.12271 -0.00001 -0.00011 -0.00026 -0.00037 3.12234 D11 3.13919 -0.00001 -0.00010 -0.00019 -0.00028 3.13891 D12 -0.02189 -0.00001 -0.00011 -0.00034 -0.00045 -0.02233 D13 -0.00228 0.00001 0.00015 0.00022 0.00037 -0.00191 D14 -3.11411 0.00001 0.00041 0.00000 0.00041 -3.11369 D15 -3.12335 0.00001 0.00016 0.00038 0.00054 -3.12280 D16 0.04802 0.00001 0.00042 0.00016 0.00058 0.04860 D17 2.75845 0.00000 -0.00004 -0.00004 -0.00008 2.75837 D18 -1.42578 0.00000 -0.00008 0.00000 -0.00008 -1.42587 D19 0.61575 0.00001 0.00010 0.00005 0.00015 0.61589 D20 -0.40341 0.00000 -0.00005 -0.00020 -0.00025 -0.40366 D21 1.69554 0.00000 -0.00010 -0.00016 -0.00025 1.69529 D22 -2.54612 0.00000 0.00008 -0.00010 -0.00002 -2.54614 D23 0.00366 0.00000 -0.00009 -0.00020 -0.00029 0.00337 D24 -3.13572 0.00000 -0.00015 -0.00006 -0.00021 -3.13593 D25 3.11755 0.00000 -0.00032 0.00001 -0.00032 3.11723 D26 -0.02183 0.00000 -0.00039 0.00015 -0.00024 -0.02207 D27 -0.23523 0.00000 -0.00039 0.00033 -0.00007 -0.23530 D28 1.89686 0.00000 -0.00051 0.00028 -0.00023 1.89663 D29 -2.25540 0.00000 -0.00034 0.00034 -0.00001 -2.25540 D30 2.93535 0.00000 -0.00014 0.00011 -0.00003 2.93532 D31 -1.21574 -0.00001 -0.00026 0.00006 -0.00020 -1.21594 D32 0.91519 0.00000 -0.00009 0.00012 0.00003 0.91522 D33 -0.00329 0.00000 -0.00004 0.00006 0.00002 -0.00327 D34 3.14098 0.00000 -0.00003 0.00004 0.00001 3.14099 D35 3.13609 0.00000 0.00003 -0.00008 -0.00005 3.13604 D36 -0.00282 0.00000 0.00003 -0.00010 -0.00006 -0.00288 D37 0.88350 0.00001 0.00010 0.00058 0.00067 0.88417 D38 -1.06540 0.00001 0.00017 0.00055 0.00072 -1.06468 D39 0.84880 -0.00001 0.00006 -0.00066 -0.00060 0.84821 D40 -1.30826 0.00000 0.00017 -0.00065 -0.00047 -1.30873 D41 2.96406 -0.00001 0.00000 -0.00067 -0.00067 2.96339 D42 0.79613 0.00000 -0.00019 -0.00011 -0.00029 0.79584 D43 -1.32444 0.00000 -0.00018 -0.00010 -0.00028 -1.32472 D44 2.96094 0.00000 -0.00026 -0.00012 -0.00037 2.96057 D45 -1.18405 0.00000 -0.00030 -0.00021 -0.00052 -1.18456 D46 2.97857 0.00000 -0.00029 -0.00021 -0.00050 2.97806 D47 0.98076 0.00000 -0.00037 -0.00022 -0.00060 0.98016 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-5.829329D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6875 -DE/DX = -0.0001 ! ! R14 R(11,14) 1.4271 -DE/DX = 0.0 ! ! R15 R(12,13) 1.464 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8229 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9024 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0657 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0317 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5521 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6282 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2007 -DE/DX = 0.0 ! ! A8 A(2,3,17) 117.8574 -DE/DX = 0.0 ! ! A9 A(4,3,17) 122.9319 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5317 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.7557 -DE/DX = 0.0 ! ! A12 A(5,4,14) 116.692 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8297 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5012 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7157 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1255 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1586 -DE/DX = 0.0 ! ! A19 A(12,11,14) 117.7753 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.79 -DE/DX = 0.0 ! ! A21 A(11,12,17) 97.1989 -DE/DX = 0.0 ! ! A22 A(13,12,17) 107.5892 -DE/DX = 0.0 ! ! A23 A(4,14,11) 114.6729 -DE/DX = 0.0 ! ! A24 A(4,14,15) 110.5174 -DE/DX = 0.0 ! ! A25 A(4,14,16) 111.833 -DE/DX = 0.0 ! ! A26 A(11,14,15) 107.8601 -DE/DX = 0.0 ! ! A27 A(11,14,16) 102.1914 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3634 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.6958 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.6394 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.9395 -DE/DX = 0.0 ! ! A32 A(12,17,18) 107.4298 -DE/DX = 0.0 ! ! A33 A(12,17,19) 108.6177 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.1904 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0136 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8415 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8661 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0382 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0895 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.936 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7901 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0564 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0348 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.9182 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8626 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -1.2541 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1309 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.4251 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -178.9546 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 2.7511 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 158.0477 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -81.6913 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 35.2797 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -23.1137 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 97.1473 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -145.8817 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2097 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.6635 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 178.6224 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -1.2508 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) -13.4777 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 108.6819 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -129.2246 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) 168.1834 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -69.6569 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 52.4365 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1886 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9649 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.6849 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1616 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 50.6211 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -61.0426 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) 48.6328 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -74.9579 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 169.8281 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 45.615 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -75.8848 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 169.6493 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) -67.8409 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 170.6593 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 56.1934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884890 -1.021577 0.184677 2 6 0 -1.622212 -1.390017 0.644424 3 6 0 -0.532161 -0.502590 0.549361 4 6 0 -0.729990 0.767830 -0.016737 5 6 0 -2.007832 1.129111 -0.479565 6 6 0 -3.080100 0.244621 -0.379564 7 1 0 -3.718263 -1.717960 0.262229 8 1 0 -1.476228 -2.377228 1.079918 9 1 0 -2.162588 2.112052 -0.924141 10 1 0 -4.064523 0.535772 -0.740754 11 8 0 1.570561 1.492530 0.510595 12 16 0 2.207591 -0.064384 0.376853 13 8 0 2.307564 -0.439479 -1.034782 14 6 0 0.367143 1.781987 -0.199794 15 1 0 0.623871 1.888357 -1.276453 16 1 0 0.084921 2.774849 0.211473 17 6 0 0.783299 -0.955491 1.084064 18 1 0 0.810399 -0.806345 2.183258 19 1 0 0.926468 -2.041443 0.915968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.436735 1.408820 0.000000 4 C 2.808227 2.426828 1.404838 0.000000 5 C 2.415762 2.785329 2.428732 1.406277 0.000000 6 C 1.399905 2.417857 2.813044 2.434832 1.393585 7 H 1.088795 2.155702 3.422107 3.897018 3.403181 8 H 2.150250 1.088831 2.164953 3.413344 3.874145 9 H 3.401592 3.875163 3.415530 2.163943 1.089849 10 H 2.161780 3.404741 3.901304 3.420112 2.156443 11 O 5.126208 4.303579 2.898870 2.468968 3.730602 12 S 5.185221 4.061563 2.779933 3.078453 4.464042 13 O 5.365398 4.377944 3.252312 3.423557 4.625082 14 C 4.310859 3.838209 2.566958 1.505232 2.478916 15 H 4.786860 4.413887 3.222830 2.162269 2.852604 16 H 4.820099 4.521931 3.352099 2.178138 2.750565 17 C 3.777417 2.483662 1.490457 2.543942 3.818496 18 H 4.206640 2.937053 2.136435 3.113005 4.333479 19 H 4.012651 2.644591 2.151759 3.392020 4.539828 6 7 8 9 10 6 C 0.000000 7 H 2.161221 0.000000 8 H 3.402439 2.475878 0.000000 9 H 2.150742 4.300766 4.963968 0.000000 10 H 1.088263 2.491019 4.301126 2.477024 0.000000 11 O 4.896765 6.191979 4.958033 4.047057 5.851106 12 S 5.350451 6.153308 4.406141 5.052516 6.399113 13 O 5.470304 6.295025 4.748043 5.148282 6.452989 14 C 3.778795 5.399411 4.725966 2.652010 4.635230 15 H 4.150383 5.850401 5.306423 2.817537 4.908921 16 H 4.094965 5.886605 5.453007 2.603885 4.810207 17 C 4.302130 4.639055 2.669610 4.703292 5.390288 18 H 4.775832 5.003017 2.985582 5.197270 5.840890 19 H 4.791355 4.701654 2.431580 5.493613 5.856343 11 12 13 14 15 11 O 0.000000 12 S 1.687506 0.000000 13 O 2.581477 1.464036 0.000000 14 C 1.427114 2.669992 3.065510 0.000000 15 H 2.060689 3.009117 2.883062 1.111944 0.000000 16 H 1.985180 3.548848 4.101853 1.111110 1.813907 17 C 2.634665 1.822863 2.660669 3.052092 3.699315 18 H 2.942868 2.401198 3.568174 3.546107 4.389283 19 H 3.614989 2.416750 2.877349 4.021987 4.510166 16 17 18 19 16 H 0.000000 17 C 3.894173 0.000000 18 H 4.152012 1.109597 0.000000 19 H 4.939755 1.108172 1.773404 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 2.958303 -0.860107 0.128766 2 6 0 1.719097 -1.443547 -0.127041 3 6 0 0.559207 -0.652494 -0.243941 4 6 0 0.662692 0.741122 -0.100092 5 6 0 1.917717 1.319827 0.159965 6 6 0 3.059492 0.528741 0.272269 7 1 0 3.846484 -1.483390 0.218915 8 1 0 1.646526 -2.524574 -0.235060 9 1 0 1.999672 2.400223 0.277427 10 1 0 4.025360 0.988157 0.473147 11 8 0 -1.707377 1.098138 -0.692642 12 16 0 -2.201756 -0.385891 -0.059456 13 8 0 -2.225345 -0.317784 1.402805 14 6 0 -0.512610 1.678853 -0.171149 15 1 0 -0.744546 2.090030 0.835607 16 1 0 -0.330811 2.516433 -0.878237 17 6 0 -0.727482 -1.342919 -0.542617 18 1 0 -0.801142 -1.539369 -1.632198 19 1 0 -0.770151 -2.332946 -0.046563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489602 0.7369097 0.6156133 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092752 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158012 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847935 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852356 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850818 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572229 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784116 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691596 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019480 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844764 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606978 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805153 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807096 Mulliken charges: 1 1 C -0.119033 2 C -0.201292 3 C 0.103073 4 C -0.092752 5 C -0.142168 6 C -0.158012 7 H 0.145595 8 H 0.152065 9 H 0.147644 10 H 0.149182 11 O -0.572229 12 S 1.215884 13 O -0.691596 14 C -0.019480 15 H 0.147112 16 H 0.155236 17 C -0.606978 18 H 0.194847 19 H 0.192904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049227 3 C 0.103073 4 C -0.092752 5 C 0.005476 6 C -0.008830 11 O -0.572229 12 S 1.215884 13 O -0.691596 14 C 0.282867 17 C -0.219227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4425 Y= -0.9276 Z= -2.6641 Tot= 3.1684 N-N= 3.431235135169D+02 E-N=-6.145780534524D+02 KE=-3.440770447316D+01 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RPM6|ZDO|C8H8O2S1|SL7514|07-Mar-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.8848904322,-1.0215771008,0.1846769693|C,-1.622 2122461,-1.3900168166,0.6444241139|C,-0.5321613669,-0.5025897517,0.549 3612922|C,-0.7299898576,0.7678297145,-0.0167368906|C,-2.0078323658,1.1 291105429,-0.4795648164|C,-3.0800998835,0.2446211422,-0.3795644337|H,- 3.7182632651,-1.7179599824,0.2622288842|H,-1.4762282004,-2.37722836,1. 0799183184|H,-2.1625876199,2.1120518932,-0.92414059|H,-4.0645232632,0. 5357719374,-0.7407536418|O,1.5705611002,1.4925304742,0.5105949892|S,2. 2075911428,-0.0643838712,0.3768525287|O,2.3075639574,-0.439478862,-1.0 347815015|C,0.3671427388,1.7819870115,-0.199793719|H,0.6238710248,1.88 83572729,-1.2764527182|H,0.0849212569,2.7748490784,0.2114733873|C,0.78 32986564,-0.9554911294,1.0840640983|H,0.8103994545,-0.8063446666,2.183 2578176|H,0.9264681687,-2.0414425265,0.9159679123||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0780082|RMSD=4.036e-009|RMSF=2.512e-005|Dipole=- 0.5965872,-0.0792593,1.0916196|PG=C01 [X(C8H8O2S1)]||@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 16:43:10 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8848904322,-1.0215771008,0.1846769693 C,0,-1.6222122461,-1.3900168166,0.6444241139 C,0,-0.5321613669,-0.5025897517,0.5493612922 C,0,-0.7299898576,0.7678297145,-0.0167368906 C,0,-2.0078323658,1.1291105429,-0.4795648164 C,0,-3.0800998835,0.2446211422,-0.3795644337 H,0,-3.7182632651,-1.7179599824,0.2622288842 H,0,-1.4762282004,-2.37722836,1.0799183184 H,0,-2.1625876199,2.1120518932,-0.92414059 H,0,-4.0645232632,0.5357719374,-0.7407536418 O,0,1.5705611002,1.4925304742,0.5105949892 S,0,2.2075911428,-0.0643838712,0.3768525287 O,0,2.3075639574,-0.439478862,-1.0347815015 C,0,0.3671427388,1.7819870115,-0.199793719 H,0,0.6238710248,1.8883572729,-1.2764527182 H,0,0.0849212569,2.7748490784,0.2114733873 C,0,0.7832986564,-0.9554911294,1.0840640983 H,0,0.8103994545,-0.8063446666,2.1832578176 H,0,0.9264681687,-2.0414425265,0.9159679123 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6875 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4271 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.464 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.8229 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1096 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1082 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9024 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0657 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0317 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5521 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6282 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2007 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 117.8574 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 122.9319 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5317 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 123.7557 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 116.692 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8297 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.6689 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5012 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7157 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.1255 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1586 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 117.7753 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.79 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 97.1989 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 107.5892 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 114.6729 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 110.5174 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 111.833 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 107.8601 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 102.1914 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.3634 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 113.6958 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.6394 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 110.9395 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 107.4298 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 108.6177 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 106.1904 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0136 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.8415 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.8661 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0382 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0895 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.936 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7901 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0564 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0348 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 178.9182 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8626 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -1.2541 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1309 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -178.4251 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -178.9546 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 2.7511 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 158.0477 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -81.6913 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 35.2797 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -23.1137 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 97.1473 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -145.8817 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.2097 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.6635 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 178.6224 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -1.2508 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) -13.4777 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 108.6819 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -129.2246 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) 168.1834 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -69.6569 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 52.4365 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1886 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9649 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.6849 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1616 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) 50.6211 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) -61.0426 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) 48.6328 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) -74.9579 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 169.8281 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) 45.615 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) -75.8848 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) 169.6493 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,3) -67.8409 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 170.6593 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) 56.1934 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884890 -1.021577 0.184677 2 6 0 -1.622212 -1.390017 0.644424 3 6 0 -0.532161 -0.502590 0.549361 4 6 0 -0.729990 0.767830 -0.016737 5 6 0 -2.007832 1.129111 -0.479565 6 6 0 -3.080100 0.244621 -0.379564 7 1 0 -3.718263 -1.717960 0.262229 8 1 0 -1.476228 -2.377228 1.079918 9 1 0 -2.162588 2.112052 -0.924141 10 1 0 -4.064523 0.535772 -0.740754 11 8 0 1.570561 1.492530 0.510595 12 16 0 2.207591 -0.064384 0.376853 13 8 0 2.307564 -0.439479 -1.034782 14 6 0 0.367143 1.781987 -0.199794 15 1 0 0.623871 1.888357 -1.276453 16 1 0 0.084921 2.774849 0.211473 17 6 0 0.783299 -0.955491 1.084064 18 1 0 0.810399 -0.806345 2.183258 19 1 0 0.926468 -2.041443 0.915968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.436735 1.408820 0.000000 4 C 2.808227 2.426828 1.404838 0.000000 5 C 2.415762 2.785329 2.428732 1.406277 0.000000 6 C 1.399905 2.417857 2.813044 2.434832 1.393585 7 H 1.088795 2.155702 3.422107 3.897018 3.403181 8 H 2.150250 1.088831 2.164953 3.413344 3.874145 9 H 3.401592 3.875163 3.415530 2.163943 1.089849 10 H 2.161780 3.404741 3.901304 3.420112 2.156443 11 O 5.126208 4.303579 2.898870 2.468968 3.730602 12 S 5.185221 4.061563 2.779933 3.078453 4.464042 13 O 5.365398 4.377944 3.252312 3.423557 4.625082 14 C 4.310859 3.838209 2.566958 1.505232 2.478916 15 H 4.786860 4.413887 3.222830 2.162269 2.852604 16 H 4.820099 4.521931 3.352099 2.178138 2.750565 17 C 3.777417 2.483662 1.490457 2.543942 3.818496 18 H 4.206640 2.937053 2.136435 3.113005 4.333479 19 H 4.012651 2.644591 2.151759 3.392020 4.539828 6 7 8 9 10 6 C 0.000000 7 H 2.161221 0.000000 8 H 3.402439 2.475878 0.000000 9 H 2.150742 4.300766 4.963968 0.000000 10 H 1.088263 2.491019 4.301126 2.477024 0.000000 11 O 4.896765 6.191979 4.958033 4.047057 5.851106 12 S 5.350451 6.153308 4.406141 5.052516 6.399113 13 O 5.470304 6.295025 4.748043 5.148282 6.452989 14 C 3.778795 5.399411 4.725966 2.652010 4.635230 15 H 4.150383 5.850401 5.306423 2.817537 4.908921 16 H 4.094965 5.886605 5.453007 2.603885 4.810207 17 C 4.302130 4.639055 2.669610 4.703292 5.390288 18 H 4.775832 5.003017 2.985582 5.197270 5.840890 19 H 4.791355 4.701654 2.431580 5.493613 5.856343 11 12 13 14 15 11 O 0.000000 12 S 1.687506 0.000000 13 O 2.581477 1.464036 0.000000 14 C 1.427114 2.669992 3.065510 0.000000 15 H 2.060689 3.009117 2.883062 1.111944 0.000000 16 H 1.985180 3.548848 4.101853 1.111110 1.813907 17 C 2.634665 1.822863 2.660669 3.052092 3.699315 18 H 2.942868 2.401198 3.568174 3.546107 4.389283 19 H 3.614989 2.416750 2.877349 4.021987 4.510166 16 17 18 19 16 H 0.000000 17 C 3.894173 0.000000 18 H 4.152012 1.109597 0.000000 19 H 4.939755 1.108172 1.773404 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 2.958303 -0.860107 0.128766 2 6 0 1.719097 -1.443547 -0.127041 3 6 0 0.559207 -0.652494 -0.243941 4 6 0 0.662692 0.741122 -0.100092 5 6 0 1.917717 1.319827 0.159965 6 6 0 3.059492 0.528741 0.272269 7 1 0 3.846484 -1.483390 0.218915 8 1 0 1.646526 -2.524574 -0.235060 9 1 0 1.999672 2.400223 0.277427 10 1 0 4.025360 0.988157 0.473147 11 8 0 -1.707377 1.098138 -0.692642 12 16 0 -2.201756 -0.385891 -0.059456 13 8 0 -2.225345 -0.317784 1.402805 14 6 0 -0.512610 1.678853 -0.171149 15 1 0 -0.744546 2.090030 0.835607 16 1 0 -0.330811 2.516433 -0.878237 17 6 0 -0.727482 -1.342919 -0.542617 18 1 0 -0.801142 -1.539369 -1.632198 19 1 0 -0.770151 -2.332946 -0.046563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489602 0.7369097 0.6156133 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1235135169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081820984E-01 A.U. after 2 cycles NFock= 1 Conv=0.74D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092752 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158012 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847935 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852356 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850818 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572229 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784116 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691596 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019480 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844764 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606978 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805153 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807096 Mulliken charges: 1 1 C -0.119033 2 C -0.201292 3 C 0.103073 4 C -0.092752 5 C -0.142168 6 C -0.158012 7 H 0.145595 8 H 0.152065 9 H 0.147644 10 H 0.149182 11 O -0.572229 12 S 1.215884 13 O -0.691596 14 C -0.019480 15 H 0.147112 16 H 0.155236 17 C -0.606978 18 H 0.194847 19 H 0.192904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049227 3 C 0.103073 4 C -0.092752 5 C 0.005476 6 C -0.008830 11 O -0.572229 12 S 1.215884 13 O -0.691596 14 C 0.282867 17 C -0.219227 APT charges: 1 1 C -0.133487 2 C -0.242760 3 C 0.192382 4 C -0.109764 5 C -0.124428 6 C -0.241835 7 H 0.180702 8 H 0.178507 9 H 0.170479 10 H 0.188373 11 O -0.781052 12 S 1.564304 13 O -0.775177 14 C 0.083818 15 H 0.113398 16 H 0.131764 17 C -0.813891 18 H 0.200806 19 H 0.217878 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047215 2 C -0.064254 3 C 0.192382 4 C -0.109764 5 C 0.046051 6 C -0.053462 11 O -0.781052 12 S 1.564304 13 O -0.775177 14 C 0.328980 17 C -0.395208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4425 Y= -0.9276 Z= -2.6641 Tot= 3.1684 N-N= 3.431235135169D+02 E-N=-6.145780534580D+02 KE=-3.440770447277D+01 Exact polarizability: 119.843 -0.605 102.519 1.171 0.691 50.095 Approx polarizability: 87.923 0.831 93.836 2.988 0.626 44.299 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6522 -0.1295 -0.0928 0.7886 0.9929 2.7428 Low frequencies --- 28.0331 97.3010 141.4344 Diagonal vibrational polarizability: 183.4802293 48.6240186 58.5409646 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 -- 28.0324 97.3010 141.4344 Red. masses -- 4.1177 5.3535 2.9742 Frc consts -- 0.0019 0.0299 0.0351 IR Inten -- 5.7003 9.0376 11.4371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.11 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.09 -0.04 0.22 -0.05 -0.05 0.29 -0.05 -0.01 0.14 8 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.20 9 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 10 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 11 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 12 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 13 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 14 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 15 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 16 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 17 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 18 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 19 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.5557 254.8544 294.4475 Red. masses -- 3.1009 3.3824 7.3298 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3686 3.3204 19.5480 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.15 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 8 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 9 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 10 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 11 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 12 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 13 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 14 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 15 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 16 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.09 -0.23 -0.21 17 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 18 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 19 1 -0.07 -0.05 -0.22 -0.05 0.09 0.61 -0.06 -0.11 -0.17 7 8 9 A A A Frequencies -- 339.0015 393.0369 410.0775 Red. masses -- 5.8893 9.0082 2.4849 Frc consts -- 0.3988 0.8199 0.2462 IR Inten -- 20.3659 26.3151 12.1398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 -0.02 -0.19 0.04 0.02 -0.02 0.00 0.06 2 6 -0.15 0.05 -0.01 -0.13 -0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 0.22 0.02 -0.09 -0.05 -0.13 -0.03 -0.03 0.18 4 6 0.01 0.21 0.03 -0.12 -0.04 0.00 -0.05 -0.03 0.20 5 6 0.11 0.02 0.02 -0.20 0.03 0.02 0.00 0.01 -0.15 6 6 0.02 -0.14 -0.01 -0.20 0.05 -0.11 -0.03 0.00 0.03 7 1 -0.16 -0.24 -0.04 -0.17 0.08 0.13 -0.02 0.00 0.12 8 1 -0.32 0.06 -0.03 -0.10 -0.06 0.08 0.09 0.04 -0.55 9 1 0.28 0.01 0.05 -0.25 0.03 0.11 0.06 0.05 -0.54 10 1 0.08 -0.26 -0.02 -0.18 0.07 -0.24 -0.03 0.01 0.05 11 8 -0.10 -0.02 0.16 0.25 0.01 0.01 0.02 0.00 0.00 12 16 0.07 -0.19 -0.06 0.31 -0.01 0.07 0.01 0.00 -0.01 13 8 0.02 0.16 -0.08 -0.22 0.02 0.04 0.01 0.00 -0.01 14 6 -0.07 0.13 -0.01 0.09 0.17 0.05 0.01 0.02 0.00 15 1 -0.04 0.27 -0.07 0.09 0.24 0.01 -0.05 0.26 -0.12 16 1 -0.20 0.02 -0.18 0.16 0.14 0.03 0.12 -0.14 -0.17 17 6 0.10 0.00 0.05 0.02 -0.20 -0.10 0.00 0.00 0.00 18 1 0.18 -0.19 0.08 -0.12 -0.14 -0.10 0.11 0.19 -0.05 19 1 0.26 0.04 0.18 0.07 -0.24 -0.19 -0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0807 454.8312 568.7196 Red. masses -- 6.2500 2.7002 6.2562 Frc consts -- 0.7035 0.3291 1.1922 IR Inten -- 21.6882 1.4232 1.5909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 8 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 9 1 -0.05 0.07 0.13 0.00 -0.06 0.23 0.06 -0.26 -0.17 10 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.13 11 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 12 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 13 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 14 6 0.21 -0.03 0.02 -0.06 -0.01 -0.01 -0.08 0.16 0.02 15 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 16 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 17 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 18 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 19 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 13 14 15 A A A Frequencies -- 613.8540 639.2009 663.1219 Red. masses -- 6.2060 3.4261 5.8116 Frc consts -- 1.3778 0.8247 1.5057 IR Inten -- 36.0183 26.4034 68.1310 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 -0.02 0.00 -0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 0.02 -0.10 0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 0.08 0.00 -0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 -0.04 0.19 5 6 -0.18 -0.07 -0.07 -0.06 -0.05 0.07 0.02 0.07 -0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 -0.05 0.02 0.05 7 1 0.28 0.02 0.01 0.00 -0.01 0.22 0.05 0.09 -0.12 8 1 0.02 -0.05 0.24 0.09 0.04 -0.36 -0.01 -0.12 0.34 9 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 0.05 0.09 -0.32 10 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 -0.04 -0.04 0.13 11 8 0.21 -0.17 0.10 0.07 0.14 -0.04 0.03 0.32 -0.17 12 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 -0.09 -0.18 0.05 13 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.05 14 6 -0.03 0.24 0.07 0.06 0.12 -0.04 0.08 0.08 0.03 15 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 0.03 0.23 -0.06 16 1 -0.13 0.07 -0.18 0.00 0.32 0.19 0.46 0.01 0.02 17 6 0.08 0.08 0.01 -0.03 0.00 0.10 0.01 0.03 -0.02 18 1 0.05 0.06 0.02 0.11 0.34 0.00 -0.12 -0.21 0.04 19 1 0.12 0.12 0.07 -0.05 -0.15 -0.23 0.17 0.11 0.20 16 17 18 A A A Frequencies -- 747.0175 792.7560 828.0738 Red. masses -- 4.9325 1.2669 4.6034 Frc consts -- 1.6217 0.4691 1.8598 IR Inten -- 22.7597 47.7784 13.0747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 0.03 -0.05 0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 0.03 0.01 0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 0.06 0.08 -0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 0.06 0.16 0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 -0.06 -0.03 -0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 0.07 0.02 -0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 8 1 0.03 -0.03 -0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 9 1 0.17 0.15 -0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 10 1 0.03 -0.13 -0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 11 8 -0.03 0.03 -0.02 0.01 0.00 0.01 0.02 0.06 0.00 12 16 -0.12 0.08 0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 13 8 -0.02 0.01 0.06 0.00 0.00 0.01 -0.01 0.00 0.01 14 6 -0.01 0.06 -0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 15 1 -0.02 -0.06 0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 16 1 -0.11 0.15 0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 17 6 0.21 -0.38 -0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 18 1 0.31 -0.39 -0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 19 1 0.22 -0.32 -0.15 -0.01 0.15 0.17 0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8650 873.4666 897.5150 Red. masses -- 1.9678 2.7183 1.4063 Frc consts -- 0.8473 1.2219 0.6674 IR Inten -- 41.3234 16.6381 10.1620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 0.10 -0.03 0.01 0.02 0.01 -0.06 2 6 -0.03 -0.01 0.02 0.06 -0.09 0.04 0.02 -0.01 -0.09 3 6 0.00 0.02 0.09 -0.02 -0.09 0.05 -0.01 -0.01 0.05 4 6 -0.04 -0.03 -0.02 0.06 0.05 0.01 0.00 0.00 0.00 5 6 -0.02 -0.10 -0.05 0.06 0.15 -0.02 -0.02 -0.01 0.09 6 6 0.05 0.04 -0.04 -0.01 -0.02 -0.04 0.00 0.00 0.03 7 1 -0.10 -0.01 0.11 0.16 0.07 0.06 -0.05 -0.02 0.43 8 1 0.00 0.02 -0.20 0.19 -0.07 -0.25 -0.06 -0.06 0.51 9 1 -0.16 -0.12 0.26 0.11 0.10 0.31 0.09 0.05 -0.53 10 1 -0.03 0.03 0.32 -0.03 -0.08 0.26 0.03 0.02 -0.18 11 8 0.03 0.00 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.02 12 16 -0.02 -0.01 0.01 0.04 -0.03 0.00 0.00 -0.01 0.00 13 8 -0.02 0.01 0.05 -0.01 0.00 0.01 -0.01 0.00 0.02 14 6 0.02 -0.02 0.01 -0.06 0.11 0.00 0.01 0.03 -0.06 15 1 0.04 0.00 0.00 -0.12 0.08 -0.01 0.04 -0.19 0.05 16 1 0.05 -0.04 -0.01 -0.16 0.12 0.01 -0.11 0.19 0.12 17 6 0.10 0.10 -0.15 -0.22 0.03 -0.11 -0.02 0.02 -0.05 18 1 0.38 -0.47 -0.03 -0.22 -0.38 -0.02 0.12 -0.18 -0.01 19 1 0.02 0.33 0.40 -0.43 0.16 0.22 -0.12 0.10 0.11 22 23 24 A A A Frequencies -- 943.8704 971.1850 984.4314 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2869 8.7473 0.4748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 -0.02 -0.01 0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 -0.02 -0.02 0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 0.02 0.01 -0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.04 -0.01 0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 8 1 0.08 0.04 -0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 9 1 0.03 0.01 -0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 10 1 -0.09 -0.03 0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 11 8 0.00 -0.01 0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 12 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.04 0.03 -0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 15 1 0.05 -0.35 0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 16 1 -0.12 0.29 0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 17 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 0.10 0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 19 1 0.15 -0.04 -0.05 0.01 -0.01 0.00 0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0364 1070.2478 1092.8935 Red. masses -- 2.3512 5.3007 1.7020 Frc consts -- 1.5507 3.5772 1.1978 IR Inten -- 96.2415 123.8632 39.5433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 -0.05 -0.05 -0.03 0.12 0.16 0.03 -0.03 -0.05 0.00 5 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 8 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 9 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 10 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 11 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 -0.01 0.00 12 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 13 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 14 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 15 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 16 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 17 6 0.00 0.01 -0.06 0.06 0.00 -0.03 -0.01 -0.01 0.03 18 1 -0.66 -0.13 0.05 -0.14 -0.10 0.02 0.71 0.06 -0.04 19 1 0.58 0.05 0.08 -0.17 0.09 0.13 -0.59 0.01 -0.02 28 29 30 A A A Frequencies -- 1114.6152 1151.5142 1155.3861 Red. masses -- 5.7574 1.2212 1.3543 Frc consts -- 4.2143 0.9541 1.0652 IR Inten -- 37.0754 4.8386 4.0750 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 0.05 0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 -0.10 0.10 0.04 -0.01 0.06 -0.03 -0.03 0.00 0.01 5 6 0.01 0.00 -0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 0.09 0.06 0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.08 0.05 0.02 0.18 0.30 0.06 0.17 0.40 0.06 8 1 -0.24 -0.07 -0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 9 1 -0.07 0.01 0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 10 1 0.07 0.07 0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 11 8 0.28 0.18 0.09 0.01 0.00 0.05 0.01 0.01 -0.01 12 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 15 1 0.26 -0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 16 1 -0.61 -0.10 -0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 17 6 -0.09 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 18 1 0.05 -0.05 -0.01 0.04 -0.06 0.00 0.09 -0.01 0.00 19 1 -0.03 -0.10 -0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 31 32 33 A A A Frequencies -- 1162.5001 1204.4533 1234.9953 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0890 0.9897 1.0351 IR Inten -- 22.2268 39.4322 44.1210 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 2 6 -0.02 -0.06 -0.01 -0.01 -0.02 0.00 -0.02 0.02 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 -0.02 0.06 -0.01 0.01 4 6 0.02 0.06 0.03 0.02 -0.01 0.00 0.01 0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 0.01 0.00 -0.05 -0.01 -0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 7 1 0.26 0.38 0.08 -0.06 -0.12 -0.02 0.14 0.21 0.04 8 1 -0.27 -0.03 -0.05 0.27 -0.04 0.02 -0.35 0.05 -0.05 9 1 0.26 -0.09 0.05 -0.05 0.01 -0.01 -0.27 0.01 -0.04 10 1 -0.24 0.48 0.01 -0.07 0.15 0.00 0.19 -0.39 0.00 11 8 -0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 13 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.07 -0.01 0.04 -0.01 0.01 0.00 0.02 0.01 0.01 15 1 0.42 0.00 0.11 0.02 -0.01 0.01 -0.04 -0.08 0.03 16 1 -0.29 -0.07 -0.13 -0.03 -0.01 -0.02 0.01 -0.05 -0.07 17 6 -0.03 -0.02 0.00 -0.07 0.07 0.04 0.04 0.04 0.02 18 1 0.02 -0.05 0.00 0.40 -0.48 0.09 -0.24 -0.42 0.12 19 1 -0.10 -0.04 -0.06 0.45 -0.22 -0.46 -0.27 -0.16 -0.39 34 35 36 A A A Frequencies -- 1242.7032 1245.3286 1275.7716 Red. masses -- 1.1664 1.2193 1.4381 Frc consts -- 1.0613 1.1141 1.3791 IR Inten -- 19.1013 4.0891 45.8966 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.06 -0.01 0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 8 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.31 0.00 -0.05 9 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 10 1 0.04 -0.08 0.00 -0.03 0.07 0.00 0.22 -0.35 0.00 11 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 15 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 16 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 17 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 18 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 19 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 37 38 39 A A A Frequencies -- 1282.1394 1304.3036 1347.7592 Red. masses -- 2.0715 1.3131 4.2126 Frc consts -- 2.0063 1.3162 4.5084 IR Inten -- 32.7042 16.5607 1.8418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.14 0.11 -0.01 2 6 -0.01 0.06 0.00 0.06 0.00 0.01 0.14 0.11 0.03 3 6 -0.06 -0.13 -0.02 0.04 -0.01 0.00 0.24 0.05 0.05 4 6 0.05 -0.16 -0.01 -0.04 -0.01 -0.01 0.21 -0.05 0.03 5 6 0.03 0.05 0.01 -0.03 -0.01 0.00 0.10 -0.15 0.00 6 6 -0.01 0.01 0.00 -0.02 0.04 0.00 -0.16 -0.07 -0.03 7 1 0.06 0.10 0.02 -0.17 -0.21 -0.05 -0.32 -0.16 -0.07 8 1 -0.60 0.10 -0.09 -0.34 0.03 -0.05 -0.42 0.15 -0.05 9 1 0.65 -0.02 0.11 0.33 -0.04 0.05 -0.45 -0.10 -0.08 10 1 -0.08 0.15 0.00 0.09 -0.18 0.00 -0.24 0.11 -0.03 11 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 -0.01 0.00 12 16 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.14 0.07 -0.03 0.11 -0.02 0.03 -0.13 0.06 -0.02 15 1 0.06 -0.01 0.03 -0.50 -0.07 -0.09 0.14 0.09 0.01 16 1 0.09 0.04 0.02 -0.52 -0.05 -0.20 0.14 0.07 0.09 17 6 0.09 0.07 0.02 -0.06 -0.01 -0.01 -0.17 -0.07 -0.03 18 1 0.00 -0.10 0.04 0.12 0.02 -0.02 0.07 0.00 -0.04 19 1 0.09 -0.01 -0.09 0.18 0.00 0.04 0.13 -0.03 0.03 40 41 42 A A A Frequencies -- 1477.9077 1535.4703 1645.0458 Red. masses -- 4.6877 4.9086 10.4024 Frc consts -- 6.0326 6.8185 16.5859 IR Inten -- 18.4588 35.5780 0.9541 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.00 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.18 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 8 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 9 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 10 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.03 0.14 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 15 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 16 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 17 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 18 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 19 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 43 44 45 A A A Frequencies -- 1647.6041 2647.8669 2663.4563 Red. masses -- 10.6797 1.0840 1.0861 Frc consts -- 17.0811 4.4779 4.5394 IR Inten -- 16.6850 51.2349 102.3078 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 -0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 15 1 -0.10 0.01 -0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 16 1 -0.14 0.02 -0.01 0.09 0.45 -0.33 0.00 0.00 0.00 17 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 18 1 -0.06 -0.02 0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 19 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 46 47 48 A A A Frequencies -- 2711.5649 2732.0755 2747.7525 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6093 4.7578 IR Inten -- 65.5857 102.8484 26.3388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 8 1 0.00 0.00 0.00 0.01 0.11 0.01 0.02 0.35 0.04 9 1 0.00 -0.05 -0.01 0.00 -0.01 0.00 0.05 0.62 0.07 10 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 -0.09 11 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.12 0.20 0.52 -0.01 0.01 0.02 0.00 0.01 0.02 16 1 0.15 0.62 -0.51 0.01 0.03 -0.02 0.00 0.02 -0.02 17 6 0.00 0.00 0.00 0.01 0.05 0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.03 -0.05 -0.11 -0.67 0.00 0.00 0.03 19 1 0.00 0.03 -0.02 -0.03 -0.64 0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4848 2757.7690 2767.2986 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0390 205.8662 130.6699 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 8 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 9 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 10 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 16 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.820662449.066952931.61521 X 0.99998 -0.00115 0.00653 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14896 0.73691 0.61561 Zero-point vibrational energy 355785.4 (Joules/Mol) 85.03475 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.33 139.99 203.49 324.52 366.68 (Kelvin) 423.64 487.75 565.49 590.01 628.86 654.40 818.26 883.20 919.67 954.08 1074.79 1140.60 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.28 1539.85 1572.43 1603.68 1656.77 1662.34 1672.58 1732.94 1776.88 1787.97 1791.75 1835.55 1844.71 1876.60 1939.12 2126.38 2209.20 2366.85 2370.53 3809.69 3832.11 3901.33 3930.84 3953.40 3960.21 3967.81 3981.52 Zero-point correction= 0.135512 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021705 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.882 Vibration 1 0.593 1.984 5.964 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136599D-45 -45.864552 -105.607034 Total V=0 0.292603D+17 16.466279 37.915008 Vib (Bot) 0.181527D-59 -59.741060 -137.558874 Vib (Bot) 1 0.738670D+01 0.868451 1.999682 Vib (Bot) 2 0.211029D+01 0.324343 0.746826 Vib (Bot) 3 0.143711D+01 0.157490 0.362634 Vib (Bot) 4 0.874898D+00 -0.058043 -0.133648 Vib (Bot) 5 0.764041D+00 -0.116883 -0.269134 Vib (Bot) 6 0.647881D+00 -0.188505 -0.434049 Vib (Bot) 7 0.548086D+00 -0.261151 -0.601322 Vib (Bot) 8 0.455784D+00 -0.341241 -0.785736 Vib (Bot) 9 0.431411D+00 -0.365109 -0.840694 Vib (Bot) 10 0.396430D+00 -0.401833 -0.925255 Vib (Bot) 11 0.375553D+00 -0.425329 -0.979356 Vib (Bot) 12 0.270960D+00 -0.567096 -1.305786 Vib (Bot) 13 0.239778D+00 -0.620192 -1.428044 Vib (V=0) 0.388840D+03 2.589771 5.963169 Vib (V=0) 1 0.790361D+01 0.897825 2.067319 Vib (V=0) 2 0.266872D+01 0.426302 0.981598 Vib (V=0) 3 0.202161D+01 0.305696 0.703892 Vib (V=0) 4 0.150769D+01 0.178313 0.410581 Vib (V=0) 5 0.141310D+01 0.150174 0.345789 Vib (V=0) 6 0.131838D+01 0.120041 0.276405 Vib (V=0) 7 0.124189D+01 0.094083 0.216633 Vib (V=0) 8 0.117656D+01 0.070616 0.162599 Vib (V=0) 9 0.116039D+01 0.064604 0.148756 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051281 0.118078 Vib (V=0) 12 0.106870D+01 0.028856 0.066442 Vib (V=0) 13 0.105452D+01 0.023055 0.053086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943994 13.686551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034484 -0.000042609 0.000031767 2 6 -0.000068308 -0.000013481 -0.000009145 3 6 0.000023793 0.000033343 -0.000013380 4 6 0.000035111 -0.000048032 0.000016223 5 6 -0.000059293 0.000010281 -0.000008703 6 6 0.000017394 0.000054388 -0.000022237 7 1 -0.000006056 0.000002850 -0.000005968 8 1 0.000011746 -0.000002300 -0.000004184 9 1 0.000006290 -0.000001588 0.000004351 10 1 -0.000003941 -0.000006446 0.000005819 11 8 0.000033571 -0.000056379 -0.000020457 12 16 -0.000002596 0.000052217 -0.000028300 13 8 -0.000003929 0.000010132 0.000037367 14 6 -0.000005999 0.000040442 -0.000007066 15 1 0.000000665 -0.000014327 0.000008493 16 1 0.000000211 -0.000015517 0.000001856 17 6 -0.000018064 -0.000014893 0.000026100 18 1 -0.000005137 0.000006412 -0.000007345 19 1 0.000010057 0.000005505 -0.000005192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068308 RMS 0.000025123 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059010 RMS 0.000011985 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10665 0.10921 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19256 0.20705 0.24241 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40882 Eigenvalues --- 0.48194 0.49692 0.52486 0.53149 0.53979 Eigenvalues --- 0.68857 Angle between quadratic step and forces= 70.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071550 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00002 0.00000 -0.00019 -0.00019 2.63290 R2 2.64544 0.00004 0.00000 0.00021 0.00021 2.64565 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66228 0.00004 0.00000 0.00020 0.00020 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65476 -0.00002 0.00000 -0.00018 -0.00018 2.65458 R7 2.81656 0.00001 0.00000 -0.00003 -0.00003 2.81652 R8 2.65748 0.00004 0.00000 0.00021 0.00021 2.65769 R9 2.84448 0.00001 0.00000 0.00003 0.00003 2.84451 R10 2.63349 -0.00002 0.00000 -0.00017 -0.00017 2.63332 R11 2.05952 0.00000 0.00000 -0.00002 -0.00002 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.18892 -0.00006 0.00000 -0.00044 -0.00044 3.18848 R14 2.69685 0.00000 0.00000 0.00005 0.00005 2.69690 R15 2.76663 -0.00004 0.00000 -0.00009 -0.00009 2.76654 R16 3.44471 0.00002 0.00000 0.00019 0.00019 3.44490 R17 2.10127 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R18 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R19 2.09683 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R20 2.09414 0.00000 0.00000 -0.00005 -0.00005 2.09409 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09554 0.00001 0.00000 0.00015 0.00015 2.09569 A3 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08658 0.00001 0.00000 0.00019 0.00019 2.08676 A6 2.08791 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05700 0.00001 0.00000 0.00008 0.00008 2.05707 A9 2.14557 -0.00001 0.00000 -0.00008 -0.00008 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15995 0.00000 0.00000 0.00012 0.00012 2.16006 A12 2.03666 -0.00001 0.00000 -0.00015 -0.00015 2.03651 A13 2.10888 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A14 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A15 2.08569 0.00001 0.00000 0.00015 0.00015 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09659 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A18 2.09716 0.00001 0.00000 0.00015 0.00015 2.09731 A19 2.05557 0.00001 0.00000 0.00046 0.00046 2.05603 A20 1.91620 0.00000 0.00000 0.00019 0.00019 1.91639 A21 1.69644 0.00000 0.00000 0.00015 0.00015 1.69659 A22 1.87779 -0.00001 0.00000 -0.00011 -0.00011 1.87767 A23 2.00142 0.00000 0.00000 0.00015 0.00015 2.00157 A24 1.92889 -0.00001 0.00000 -0.00014 -0.00014 1.92875 A25 1.95185 0.00000 0.00000 -0.00002 -0.00002 1.95183 A26 1.88251 0.00000 0.00000 -0.00018 -0.00018 1.88234 A27 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78357 A28 1.90875 0.00001 0.00000 0.00022 0.00022 1.90897 A29 1.98437 0.00000 0.00000 -0.00012 -0.00012 1.98425 A30 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A31 1.93626 0.00001 0.00000 0.00019 0.00019 1.93645 A32 1.87500 0.00000 0.00000 0.00003 0.00003 1.87503 A33 1.89574 -0.00001 0.00000 -0.00015 -0.00015 1.89559 A34 1.85337 0.00000 0.00000 0.00014 0.00014 1.85352 D1 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D2 -3.13883 0.00000 0.00000 0.00005 0.00005 -3.13877 D3 3.13925 0.00000 0.00000 -0.00002 -0.00002 3.13924 D4 0.00067 0.00000 0.00000 0.00003 0.00003 0.00070 D5 0.00156 0.00000 0.00000 0.00029 0.00029 0.00185 D6 3.14048 0.00000 0.00000 0.00031 0.00031 3.14078 D7 -3.13793 0.00000 0.00000 0.00031 0.00031 -3.13762 D8 0.00098 0.00000 0.00000 0.00032 0.00032 0.00131 D9 0.00061 -0.00001 0.00000 -0.00047 -0.00047 0.00014 D10 3.12271 -0.00001 0.00000 -0.00076 -0.00076 3.12195 D11 3.13919 -0.00001 0.00000 -0.00052 -0.00052 3.13867 D12 -0.02189 -0.00001 0.00000 -0.00081 -0.00081 -0.02270 D13 -0.00228 0.00001 0.00000 0.00064 0.00064 -0.00164 D14 -3.11411 0.00001 0.00000 0.00070 0.00070 -3.11340 D15 -3.12335 0.00001 0.00000 0.00095 0.00095 -3.12240 D16 0.04802 0.00001 0.00000 0.00100 0.00100 0.04902 D17 2.75845 0.00000 0.00000 -0.00091 -0.00091 2.75754 D18 -1.42578 0.00000 0.00000 -0.00101 -0.00101 -1.42680 D19 0.61575 0.00001 0.00000 -0.00078 -0.00078 0.61497 D20 -0.40341 0.00000 0.00000 -0.00121 -0.00121 -0.40462 D21 1.69554 0.00000 0.00000 -0.00131 -0.00131 1.69423 D22 -2.54612 0.00000 0.00000 -0.00108 -0.00107 -2.54719 D23 0.00366 0.00000 0.00000 -0.00036 -0.00036 0.00330 D24 -3.13572 0.00000 0.00000 -0.00034 -0.00034 -3.13606 D25 3.11755 0.00000 0.00000 -0.00041 -0.00041 3.11714 D26 -0.02183 0.00000 0.00000 -0.00039 -0.00039 -0.02222 D27 -0.23523 0.00000 0.00000 0.00039 0.00039 -0.23484 D28 1.89686 0.00000 0.00000 0.00016 0.00016 1.89701 D29 -2.25540 0.00000 0.00000 0.00032 0.00032 -2.25508 D30 2.93535 0.00000 0.00000 0.00045 0.00045 2.93580 D31 -1.21574 -0.00001 0.00000 0.00021 0.00021 -1.21553 D32 0.91519 0.00000 0.00000 0.00037 0.00037 0.91556 D33 -0.00329 0.00000 0.00000 -0.00011 -0.00011 -0.00340 D34 3.14098 0.00000 0.00000 -0.00012 -0.00012 3.14086 D35 3.13609 0.00000 0.00000 -0.00013 -0.00013 3.13596 D36 -0.00282 0.00000 0.00000 -0.00015 -0.00015 -0.00297 D37 0.88350 0.00001 0.00000 0.00085 0.00085 0.88435 D38 -1.06540 0.00001 0.00000 0.00085 0.00085 -1.06454 D39 0.84880 -0.00001 0.00000 -0.00123 -0.00123 0.84757 D40 -1.30826 0.00000 0.00000 -0.00102 -0.00102 -1.30928 D41 2.96406 -0.00001 0.00000 -0.00118 -0.00118 2.96288 D42 0.79613 0.00000 0.00000 0.00033 0.00033 0.79646 D43 -1.32444 0.00000 0.00000 0.00049 0.00049 -1.32395 D44 2.96094 0.00000 0.00000 0.00038 0.00038 2.96132 D45 -1.18405 0.00000 0.00000 0.00010 0.00010 -1.18395 D46 2.97857 0.00000 0.00000 0.00026 0.00026 2.97883 D47 0.98076 0.00000 0.00000 0.00015 0.00015 0.98091 Item Value Threshold Converged? 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00001338,-0.00003511,0.00004803,-0.00001622,0.00005929,-0.00001028,0.0 0000870,-0.00001739,-0.00005439,0.00002224,0.00000606,-0.00000285,0.00 000597,-0.00001175,0.00000230,0.00000418,-0.00000629,0.00000159,-0.000 00435,0.00000394,0.00000645,-0.00000582,-0.00003357,0.00005638,0.00002 046,0.00000260,-0.00005222,0.00002830,0.00000393,-0.00001013,-0.000037 37,0.00000600,-0.00004044,0.00000707,-0.00000067,0.00001433,-0.0000084 9,-0.00000021,0.00001552,-0.00000186,0.00001806,0.00001489,-0.00002610 ,0.00000514,-0.00000641,0.00000734,-0.00001006,-0.00000551,0.00000519| ||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 16:43:18 2017.